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 2q6d_1_C DATA FIRST_RESID 6 DATA SEQUENCE LVSPSSAVEK CIVSVSYRGN NLNGLWLGDS IYCPRHVLGK FSGDQWGDVL DATA SEQUENCE NLANNHEFEV VTQNGVTLNV VSRRLKGAVL ILQTAVANAE TPKYKFVKAN DATA SEQUENCE CGDSFTIACS YGGTVIGLYP VTMRSNGTIR ASFLAGACGS VGFNIEKGVV DATA SEQUENCE NFFYMHHLEL PNALHTGTDL MGEFYGGYVD EEVAQRVPPD NLVTNNIVAW DATA SEQUENCE LYAAIISVKE SSFSQPKWLE STTVSIEDYN RWASDNGFTP FSTSTAITKL DATA SEQUENCE SAITGVDVCK LLRTIMVKSA QWGSDPILGQ YNFEDELTPE SVFNQVGGVR DATA SEQUENCE LQ 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.870 176.870 0.001 0.000 1.165 6 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 6 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 7 V N 3.106 123.020 119.914 -0.001 0.000 2.398 7 V HA 0.636 4.755 4.120 -0.000 0.000 0.286 7 V C 0.428 176.521 176.094 -0.001 0.000 1.026 7 V CA -0.197 62.103 62.300 0.000 0.000 0.868 7 V CB 1.625 33.448 31.823 -0.001 0.000 0.982 7 V HN 0.891 nan 8.190 nan 0.000 0.443 8 S N 5.098 120.800 115.700 0.004 0.000 2.579 8 S HA 0.232 4.702 4.470 -0.000 0.000 0.275 8 S C -1.679 172.922 174.600 0.002 0.000 1.345 8 S CA -0.742 57.462 58.200 0.008 0.000 1.031 8 S CB 0.970 64.181 63.200 0.019 0.000 0.892 8 S HN 0.538 nan 8.310 nan 0.000 0.529 9 P HA -0.145 nan 4.420 nan 0.000 0.216 9 P C 1.751 179.027 177.300 -0.040 0.000 1.153 9 P CA 1.802 64.885 63.100 -0.027 0.000 0.858 9 P CB -0.170 31.517 31.700 -0.021 0.000 0.789 10 S N -1.661 114.058 115.700 0.032 0.000 2.387 10 S HA -0.112 4.358 4.470 -0.000 0.000 0.226 10 S C 2.207 176.830 174.600 0.038 0.000 1.026 10 S CA 1.306 59.557 58.200 0.084 0.000 0.972 10 S CB -1.474 61.850 63.200 0.207 0.000 0.814 10 S HN 0.074 nan 8.310 nan 0.000 0.477 11 S N 1.834 117.552 115.700 0.030 0.000 2.402 11 S HA 0.075 4.545 4.470 -0.000 0.000 0.229 11 S C 2.039 176.643 174.600 0.006 0.000 1.021 11 S CA 0.991 59.205 58.200 0.023 0.000 0.974 11 S CB -0.757 62.454 63.200 0.018 0.000 0.800 11 S HN 0.714 nan 8.310 nan 0.000 0.484 12 A N 0.713 123.525 122.820 -0.013 0.000 1.930 12 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 12 A C 2.277 179.844 177.584 -0.029 0.000 1.175 12 A CA 1.537 53.561 52.037 -0.021 0.000 0.627 12 A CB -0.917 18.064 19.000 -0.032 0.000 0.815 12 A HN 0.437 nan 8.150 nan 0.000 0.443 13 V N 0.186 120.052 119.914 -0.079 0.000 2.392 13 V HA -0.294 3.825 4.120 -0.000 0.000 0.249 13 V C 2.392 178.474 176.094 -0.020 0.000 1.059 13 V CA 2.338 64.580 62.300 -0.096 0.000 1.051 13 V CB -0.852 30.733 31.823 -0.396 0.000 0.658 13 V HN 0.638 nan 8.190 nan 0.000 0.455 14 E N 0.060 120.263 120.200 0.004 0.000 2.051 14 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 14 E C 2.155 178.784 176.600 0.047 0.000 0.991 14 E CA 1.191 57.615 56.400 0.039 0.000 0.799 14 E CB -0.162 29.564 29.700 0.043 0.000 0.748 14 E HN 0.573 nan 8.360 nan 0.000 0.449 15 K N -0.142 120.283 120.400 0.042 0.000 2.515 15 K HA -0.046 4.273 4.320 -0.000 0.000 0.196 15 K C 1.461 178.123 176.600 0.104 0.000 1.038 15 K CA 0.433 56.760 56.287 0.066 0.000 0.967 15 K CB 0.100 32.629 32.500 0.048 0.000 0.780 15 K HN 0.218 nan 8.250 nan 0.000 0.483 16 C N 0.918 120.266 119.300 0.080 0.000 2.791 16 C HA 0.246 4.705 4.460 -0.000 0.000 0.270 16 C C 0.711 175.783 174.990 0.137 0.000 1.257 16 C CA -0.701 58.383 59.018 0.112 0.000 1.699 16 C CB -0.393 27.352 27.740 0.007 0.000 1.904 16 C HN 0.240 nan 8.230 nan 0.000 0.603 17 I N 2.893 123.520 120.570 0.095 0.000 2.441 17 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 17 I C 0.243 176.406 176.117 0.076 0.000 1.049 17 I CA 0.510 61.854 61.300 0.074 0.000 1.381 17 I CB 0.340 38.377 38.000 0.062 0.000 1.409 17 I HN 0.068 nan 8.210 nan 0.000 0.523 18 V N 2.971 122.914 119.914 0.048 0.000 3.078 18 V HA 0.762 4.881 4.120 -0.000 0.000 0.311 18 V C -0.169 175.920 176.094 -0.008 0.000 1.138 18 V CA -0.902 61.398 62.300 0.000 0.000 1.007 18 V CB 1.787 33.567 31.823 -0.072 0.000 1.045 18 V HN 0.761 nan 8.190 nan 0.000 0.432 19 S N 1.148 116.838 115.700 -0.017 0.000 2.480 19 S HA 0.835 5.305 4.470 -0.000 0.000 0.286 19 S C -0.501 174.090 174.600 -0.016 0.000 1.180 19 S CA -0.655 57.545 58.200 -0.000 0.000 1.075 19 S CB 1.277 64.487 63.200 0.016 0.000 0.996 19 S HN 1.247 nan 8.310 nan 0.000 0.487 20 V N 2.832 122.746 119.914 -0.001 0.000 2.409 20 V HA 0.557 4.676 4.120 -0.000 0.000 0.291 20 V C -0.279 175.856 176.094 0.068 0.000 1.020 20 V CA -0.659 61.649 62.300 0.014 0.000 0.848 20 V CB 1.271 33.078 31.823 -0.026 0.000 0.990 20 V HN 1.007 nan 8.190 nan 0.000 0.430 21 S N 4.553 120.317 115.700 0.107 0.000 2.472 21 S HA 0.778 5.248 4.470 -0.000 0.000 0.303 21 S C -1.030 173.723 174.600 0.256 0.000 1.099 21 S CA -0.667 57.615 58.200 0.137 0.000 1.077 21 S CB 1.442 64.686 63.200 0.074 0.000 1.031 21 S HN 0.843 nan 8.310 nan 0.000 0.487 22 Y N 2.135 122.484 120.300 0.082 0.000 2.330 22 Y HA 0.467 5.017 4.550 -0.000 0.000 0.324 22 Y C -0.580 175.329 175.900 0.015 0.000 1.093 22 Y CA -0.836 57.294 58.100 0.050 0.000 1.103 22 Y CB 0.771 39.316 38.460 0.143 0.000 1.183 22 Y HN 0.569 nan 8.280 nan 0.000 0.433 23 R N 3.752 123.975 120.500 -0.461 0.000 3.267 23 R HA -0.162 4.178 4.340 -0.000 0.000 0.254 23 R C 0.736 176.980 176.300 -0.094 0.000 0.993 23 R CA 0.811 56.727 56.100 -0.307 0.000 0.670 23 R CB -2.403 27.688 30.300 -0.347 0.000 1.125 23 R HN 1.689 nan 8.270 nan 0.000 0.434 24 G N -0.090 108.680 108.800 -0.049 0.000 2.321 24 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.287 24 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.287 24 G C -0.032 174.887 174.900 0.031 0.000 1.018 24 G CA 0.453 45.549 45.100 -0.006 0.000 0.855 24 G HN 0.523 nan 8.290 nan 0.000 0.507 25 N N 0.094 118.840 118.700 0.077 0.000 2.918 25 N HA 0.175 4.915 4.740 -0.000 0.000 0.270 25 N C -0.223 175.357 175.510 0.117 0.000 1.536 25 N CA -0.500 52.617 53.050 0.112 0.000 0.877 25 N CB 0.318 38.908 38.487 0.173 0.000 1.190 25 N HN 0.400 nan 8.380 nan 0.000 0.492 26 N N 1.605 120.357 118.700 0.086 0.000 2.520 26 N HA 0.374 5.114 4.740 -0.000 0.000 0.273 26 N C -0.714 174.841 175.510 0.076 0.000 1.155 26 N CA -0.096 53.000 53.050 0.077 0.000 0.967 26 N CB 0.525 39.050 38.487 0.063 0.000 1.092 26 N HN 0.315 nan 8.380 nan 0.000 0.457 27 L N 0.344 121.600 121.223 0.055 0.000 2.654 27 L HA 0.670 5.010 4.340 -0.000 0.000 0.257 27 L C -0.735 176.154 176.870 0.032 0.000 1.093 27 L CA -1.076 53.792 54.840 0.046 0.000 0.903 27 L CB 0.640 42.689 42.059 -0.017 0.000 1.520 27 L HN 0.316 nan 8.230 nan 0.000 0.402 28 N N -0.462 118.262 118.700 0.040 0.000 2.495 28 N HA 0.750 5.490 4.740 -0.000 0.000 0.280 28 N C -0.508 174.995 175.510 -0.011 0.000 1.168 28 N CA 0.114 53.184 53.050 0.034 0.000 0.978 28 N CB 1.821 40.353 38.487 0.075 0.000 1.191 28 N HN 1.028 nan 8.380 nan 0.000 0.497 29 G N -0.162 108.632 108.800 -0.009 0.000 2.660 29 G HA2 0.514 4.474 3.960 -0.000 0.000 0.294 29 G HA3 0.514 4.474 3.960 -0.000 0.000 0.294 29 G C -1.493 173.411 174.900 0.007 0.000 1.369 29 G CA -0.516 44.571 45.100 -0.023 0.000 0.912 29 G HN 0.374 nan 8.290 nan 0.000 0.479 30 L N 1.008 122.239 121.223 0.012 0.000 2.305 30 L HA 0.515 4.854 4.340 -0.000 0.000 0.284 30 L C -1.326 175.634 176.870 0.150 0.000 1.013 30 L CA -0.925 53.902 54.840 -0.021 0.000 0.819 30 L CB 1.466 43.370 42.059 -0.259 0.000 1.227 30 L HN 0.660 nan 8.230 nan 0.000 0.417 31 W N 7.827 129.083 121.300 -0.074 0.000 2.278 31 W HA 0.546 5.206 4.660 -0.000 0.000 0.317 31 W C -1.657 174.835 176.519 -0.044 0.000 1.030 31 W CA -0.854 56.472 57.345 -0.031 0.000 1.334 31 W CB 0.633 30.074 29.460 -0.031 0.000 1.215 31 W HN 0.226 nan 8.180 nan 0.000 0.405 32 L N 7.257 128.420 121.223 -0.099 0.000 2.365 32 L HA 0.733 5.073 4.340 -0.000 0.000 0.273 32 L C 1.088 177.852 176.870 -0.176 0.000 1.000 32 L CA -0.391 54.305 54.840 -0.240 0.000 0.819 32 L CB 1.583 43.416 42.059 -0.377 0.000 1.284 32 L HN 0.736 nan 8.230 nan 0.000 0.418 33 G N 2.832 111.497 108.800 -0.225 0.000 2.602 33 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.310 33 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.310 33 G C 0.237 175.003 174.900 -0.223 0.000 1.183 33 G CA 0.682 45.693 45.100 -0.148 0.000 0.979 33 G HN 0.942 nan 8.290 nan 0.000 0.545 34 D N -0.003 120.382 120.400 -0.025 0.000 2.571 34 D HA 0.479 5.118 4.640 -0.000 0.000 0.239 34 D C 0.314 176.727 176.300 0.188 0.000 1.267 34 D CA 0.541 54.616 54.000 0.126 0.000 0.823 34 D CB 0.280 41.142 40.800 0.104 0.000 1.056 34 D HN 0.407 nan 8.370 nan 0.000 0.494 35 S N 0.003 115.793 115.700 0.150 0.000 2.503 35 S HA 0.624 5.094 4.470 -0.000 0.000 0.301 35 S C -0.227 174.460 174.600 0.144 0.000 1.087 35 S CA -0.674 57.551 58.200 0.041 0.000 1.042 35 S CB 1.596 64.717 63.200 -0.131 0.000 1.043 35 S HN 0.166 nan 8.310 nan 0.000 0.489 36 I N 3.192 123.726 120.570 -0.060 0.000 2.389 36 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 36 I C -1.390 174.591 176.117 -0.227 0.000 0.999 36 I CA -0.628 60.670 61.300 -0.003 0.000 1.129 36 I CB 1.028 38.973 38.000 -0.091 0.000 1.288 36 I HN 0.542 nan 8.210 nan 0.000 0.444 37 Y N 5.347 125.594 120.300 -0.089 0.000 2.387 37 Y HA 0.673 5.223 4.550 -0.000 0.000 0.336 37 Y C 0.324 176.119 175.900 -0.175 0.000 1.067 37 Y CA -0.990 57.022 58.100 -0.147 0.000 1.114 37 Y CB 1.734 40.083 38.460 -0.184 0.000 1.208 37 Y HN 0.723 nan 8.280 nan 0.000 0.458 38 C N 0.832 120.087 119.300 -0.076 0.000 3.275 38 C HA 0.624 5.084 4.460 -0.000 0.000 0.340 38 C C -3.172 171.668 174.990 -0.249 0.000 1.366 38 C CA -2.493 56.430 59.018 -0.158 0.000 1.227 38 C CB 1.577 29.217 27.740 -0.167 0.000 1.512 38 C HN 0.544 nan 8.230 nan 0.000 0.461 39 P HA 0.266 nan 4.420 nan 0.000 0.271 39 P C 0.803 177.856 177.300 -0.411 0.000 1.226 39 P CA 0.024 62.771 63.100 -0.589 0.000 0.765 39 P CB 0.455 31.570 31.700 -0.974 0.000 0.835 40 R N 4.361 124.704 120.500 -0.262 0.000 2.249 40 R HA -0.198 4.142 4.340 -0.000 0.000 0.230 40 R C 1.454 177.767 176.300 0.022 0.000 1.121 40 R CA 1.390 57.379 56.100 -0.184 0.000 0.997 40 R CB -0.960 29.132 30.300 -0.347 0.000 0.867 40 R HN 0.617 nan 8.270 nan 0.000 0.465 41 H N 0.626 119.725 119.070 0.049 0.000 2.562 41 H HA 0.075 4.631 4.556 -0.000 0.000 0.274 41 H C 1.069 176.493 175.328 0.161 0.000 1.038 41 H CA 0.623 56.815 56.048 0.239 0.000 1.161 41 H CB 0.129 30.016 29.762 0.208 0.000 1.318 41 H HN 0.161 nan 8.280 nan 0.000 0.617 42 V N 0.995 120.881 119.914 -0.047 0.000 2.626 42 V HA -0.206 3.914 4.120 -0.000 0.000 0.252 42 V C 2.557 178.744 176.094 0.155 0.000 1.067 42 V CA 0.960 63.269 62.300 0.015 0.000 1.081 42 V CB -0.580 31.221 31.823 -0.037 0.000 0.686 42 V HN 0.378 nan 8.190 nan 0.000 0.468 43 L N 0.965 122.291 121.223 0.171 0.000 2.610 43 L HA 0.404 4.744 4.340 -0.000 0.000 0.232 43 L C 1.104 178.085 176.870 0.185 0.000 1.149 43 L CA 0.673 55.654 54.840 0.235 0.000 0.872 43 L CB -0.988 41.307 42.059 0.393 0.000 0.992 43 L HN 0.556 nan 8.230 nan 0.000 0.447 44 G N 0.648 109.531 108.800 0.138 0.000 2.911 44 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 44 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 44 G C -0.542 174.254 174.900 -0.172 0.000 1.136 44 G CA -0.979 44.062 45.100 -0.100 0.000 0.764 44 G HN 0.094 nan 8.290 nan 0.000 0.626 45 K N 0.564 120.918 120.400 -0.076 0.000 2.504 45 K HA 0.271 4.591 4.320 -0.000 0.000 0.278 45 K C 0.025 176.484 176.600 -0.235 0.000 1.025 45 K CA 0.991 57.275 56.287 -0.004 0.000 1.093 45 K CB 0.252 32.736 32.500 -0.026 0.000 0.873 45 K HN 0.386 nan 8.250 nan 0.000 0.483 46 F N -0.593 119.224 119.950 -0.222 0.000 3.049 46 F HA 0.364 4.891 4.527 -0.000 0.000 0.329 46 F C 0.399 175.834 175.800 -0.609 0.000 1.208 46 F CA -0.729 56.883 58.000 -0.647 0.000 0.956 46 F CB 2.378 40.470 39.000 -1.514 0.000 1.469 46 F HN 0.520 nan 8.300 nan 0.000 0.516 47 S N -1.319 114.068 115.700 -0.521 0.000 2.862 47 S HA 0.605 5.075 4.470 -0.000 0.000 0.300 47 S C -0.388 174.058 174.600 -0.257 0.000 1.240 47 S CA 0.058 58.152 58.200 -0.176 0.000 1.025 47 S CB 0.645 63.849 63.200 0.007 0.000 1.340 47 S HN 1.604 nan 8.310 nan 0.000 0.544 48 G N 1.071 109.868 108.800 -0.006 0.000 2.564 48 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.273 48 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.273 48 G C 0.014 175.070 174.900 0.260 0.000 1.242 48 G CA 1.543 46.680 45.100 0.062 0.000 0.951 48 G HN 1.421 nan 8.290 nan 0.000 0.564 49 D N -2.333 118.215 120.400 0.246 0.000 2.653 49 D HA -0.183 4.457 4.640 -0.000 0.000 0.184 49 D C 1.409 177.719 176.300 0.016 0.000 0.993 49 D CA 2.711 56.773 54.000 0.104 0.000 1.027 49 D CB -1.015 39.810 40.800 0.041 0.000 1.089 49 D HN 1.071 nan 8.370 nan 0.000 0.447 50 Q N -2.306 117.454 119.800 -0.067 0.000 2.040 50 Q HA 0.302 4.642 4.340 -0.000 0.000 0.212 50 Q C 1.052 176.816 176.000 -0.394 0.000 0.766 50 Q CA -0.366 55.288 55.803 -0.247 0.000 0.967 50 Q CB -0.376 28.168 28.738 -0.325 0.000 1.202 50 Q HN 0.367 nan 8.270 nan 0.000 0.446 51 W N 1.780 122.970 121.300 -0.184 0.000 2.441 51 W HA 0.166 4.825 4.660 -0.000 0.000 0.302 51 W C 2.323 178.750 176.519 -0.154 0.000 1.191 51 W CA 1.312 58.542 57.345 -0.191 0.000 1.327 51 W CB -0.445 28.982 29.460 -0.054 0.000 1.128 51 W HN 0.336 nan 8.180 nan 0.000 0.522 52 G N 0.334 109.220 108.800 0.144 0.000 2.485 52 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.221 52 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.221 52 G C 1.117 176.023 174.900 0.011 0.000 1.115 52 G CA 1.539 46.680 45.100 0.068 0.000 0.751 52 G HN 0.193 nan 8.290 nan 0.000 0.567 53 D N 0.467 120.838 120.400 -0.049 0.000 2.103 53 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 53 D C 2.757 179.012 176.300 -0.075 0.000 0.978 53 D CA 1.044 55.002 54.000 -0.070 0.000 0.829 53 D CB -0.417 40.314 40.800 -0.115 0.000 0.981 53 D HN 0.248 nan 8.370 nan 0.000 0.464 54 V N 1.619 121.431 119.914 -0.171 0.000 2.594 54 V HA -0.198 3.922 4.120 -0.000 0.000 0.253 54 V C 2.501 178.624 176.094 0.049 0.000 1.069 54 V CA 0.803 63.033 62.300 -0.117 0.000 1.082 54 V CB -0.559 31.041 31.823 -0.372 0.000 0.680 54 V HN 0.076 nan 8.190 nan 0.000 0.469 55 L N 1.311 122.565 121.223 0.051 0.000 2.017 55 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 55 L C 2.309 179.236 176.870 0.096 0.000 1.073 55 L CA 2.040 56.936 54.840 0.094 0.000 0.745 55 L CB -0.720 41.383 42.059 0.074 0.000 0.894 55 L HN 0.365 nan 8.230 nan 0.000 0.432 56 N N -0.270 118.468 118.700 0.063 0.000 2.216 56 N HA -0.113 4.626 4.740 -0.000 0.000 0.183 56 N C 1.888 177.438 175.510 0.067 0.000 1.017 56 N CA 1.491 54.576 53.050 0.060 0.000 0.861 56 N CB -0.413 38.096 38.487 0.035 0.000 0.986 56 N HN 0.404 nan 8.380 nan 0.000 0.428 57 L N 0.695 121.957 121.223 0.065 0.000 2.353 57 L HA 0.003 4.342 4.340 -0.000 0.000 0.220 57 L C 1.115 178.036 176.870 0.086 0.000 1.133 57 L CA 0.150 55.030 54.840 0.067 0.000 0.798 57 L CB -0.485 41.613 42.059 0.065 0.000 0.922 57 L HN 0.046 nan 8.230 nan 0.000 0.445 58 A N 0.276 123.168 122.820 0.120 0.000 2.304 58 A HA 0.318 4.638 4.320 -0.000 0.000 0.301 58 A C -0.028 177.593 177.584 0.062 0.000 1.132 58 A CA -0.477 51.627 52.037 0.111 0.000 0.819 58 A CB 0.499 19.612 19.000 0.188 0.000 1.094 58 A HN 0.200 nan 8.150 nan 0.000 0.492 59 N N 0.493 119.187 118.700 -0.009 0.000 2.495 59 N HA 0.080 4.819 4.740 -0.000 0.000 0.280 59 N C -0.124 175.394 175.510 0.012 0.000 1.168 59 N CA -0.443 52.618 53.050 0.018 0.000 0.978 59 N CB 0.874 39.367 38.487 0.011 0.000 1.191 59 N HN 0.575 nan 8.380 nan 0.000 0.497 60 N N 0.444 119.226 118.700 0.138 0.000 2.515 60 N HA -0.062 4.677 4.740 -0.000 0.000 0.185 60 N C 0.625 176.260 175.510 0.209 0.000 1.109 60 N CA 0.558 53.761 53.050 0.256 0.000 0.903 60 N CB -0.168 38.450 38.487 0.218 0.000 0.969 60 N HN 0.585 nan 8.380 nan 0.000 0.450 61 H N 0.320 119.404 119.070 0.022 0.000 2.562 61 H HA 0.210 4.765 4.556 -0.000 0.000 0.267 61 H C 1.213 176.516 175.328 -0.041 0.000 0.959 61 H CA 0.711 56.762 56.048 0.004 0.000 1.204 61 H CB 0.488 30.243 29.762 -0.011 0.000 1.430 61 H HN 0.259 nan 8.280 nan 0.000 0.545 62 E N -0.300 119.849 120.200 -0.085 0.000 2.152 62 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 62 E C -0.364 176.125 176.600 -0.185 0.000 0.983 62 E CA 0.214 56.488 56.400 -0.211 0.000 0.818 62 E CB 0.074 29.564 29.700 -0.350 0.000 0.758 62 E HN 0.306 nan 8.360 nan 0.000 0.467 63 F N 2.800 122.803 119.950 0.088 0.000 2.487 63 F HA 0.066 4.593 4.527 -0.000 0.000 0.364 63 F C 0.585 176.364 175.800 -0.036 0.000 1.126 63 F CA -0.004 58.033 58.000 0.062 0.000 1.135 63 F CB 0.007 39.021 39.000 0.023 0.000 1.127 63 F HN -0.211 nan 8.300 nan 0.000 0.559 64 E N 3.026 123.300 120.200 0.124 0.000 2.152 64 E HA 0.397 4.747 4.350 -0.000 0.000 0.285 64 E C -0.852 175.757 176.600 0.014 0.000 1.043 64 E CA -0.450 55.961 56.400 0.019 0.000 0.839 64 E CB 1.652 31.352 29.700 0.000 0.000 1.069 64 E HN 0.243 nan 8.360 nan 0.000 0.399 65 V N 4.311 124.194 119.914 -0.052 0.000 2.447 65 V HA 0.190 4.309 4.120 -0.000 0.000 0.292 65 V C -0.178 175.827 176.094 -0.148 0.000 1.021 65 V CA -0.833 61.402 62.300 -0.109 0.000 0.850 65 V CB 1.613 33.325 31.823 -0.184 0.000 1.005 65 V HN 0.408 nan 8.190 nan 0.000 0.426 66 V N 3.630 123.478 119.914 -0.110 0.000 2.532 66 V HA 0.462 4.582 4.120 -0.000 0.000 0.295 66 V C 0.725 176.755 176.094 -0.106 0.000 1.041 66 V CA -0.263 61.978 62.300 -0.099 0.000 0.926 66 V CB 2.028 33.822 31.823 -0.049 0.000 0.992 66 V HN 0.874 nan 8.190 nan 0.000 0.457 67 T N 2.477 116.968 114.554 -0.104 0.000 2.754 67 T HA 0.069 4.419 4.350 -0.000 0.000 0.286 67 T C 1.142 175.843 174.700 0.002 0.000 0.997 67 T CA -0.369 61.697 62.100 -0.056 0.000 0.982 67 T CB 0.644 69.495 68.868 -0.027 0.000 1.027 67 T HN 0.676 nan 8.240 nan 0.000 0.529 68 Q N 1.355 121.180 119.800 0.043 0.000 2.170 68 Q HA -0.083 4.257 4.340 -0.000 0.000 0.203 68 Q C 1.375 177.394 176.000 0.033 0.000 0.976 68 Q CA 1.096 56.925 55.803 0.043 0.000 0.858 68 Q CB -0.206 28.567 28.738 0.059 0.000 0.907 68 Q HN 0.648 nan 8.270 nan 0.000 0.433 69 N N -0.801 117.920 118.700 0.035 0.000 2.376 69 N HA 0.116 4.856 4.740 -0.000 0.000 0.249 69 N C 0.154 175.674 175.510 0.016 0.000 1.140 69 N CA 0.532 53.599 53.050 0.028 0.000 0.870 69 N CB 0.454 38.962 38.487 0.035 0.000 1.124 69 N HN 0.112 nan 8.380 nan 0.000 0.505 70 G N -0.030 108.774 108.800 0.007 0.000 2.353 70 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.294 70 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.294 70 G C -0.802 174.089 174.900 -0.014 0.000 1.077 70 G CA 0.109 45.207 45.100 -0.004 0.000 1.098 70 G HN 0.295 nan 8.290 nan 0.000 0.511 71 V N 0.356 120.252 119.914 -0.031 0.000 2.638 71 V HA 0.581 4.701 4.120 -0.000 0.000 0.306 71 V C 0.525 176.566 176.094 -0.088 0.000 1.052 71 V CA -0.519 61.754 62.300 -0.045 0.000 0.885 71 V CB 2.196 34.000 31.823 -0.031 0.000 0.999 71 V HN 0.418 nan 8.190 nan 0.000 0.424 72 T N 6.641 121.146 114.554 -0.081 0.000 2.739 72 T HA 0.463 4.813 4.350 -0.000 0.000 0.298 72 T C 0.110 174.730 174.700 -0.134 0.000 0.929 72 T CA -0.070 61.966 62.100 -0.108 0.000 1.014 72 T CB -0.112 68.704 68.868 -0.087 0.000 0.914 72 T HN 0.328 nan 8.240 nan 0.000 0.509 73 L N 3.415 124.513 121.223 -0.208 0.000 2.436 73 L HA 0.357 4.697 4.340 -0.000 0.000 0.265 73 L C 0.800 177.579 176.870 -0.151 0.000 1.168 73 L CA -0.713 53.985 54.840 -0.236 0.000 0.815 73 L CB 0.346 42.123 42.059 -0.470 0.000 1.109 73 L HN 0.516 nan 8.230 nan 0.000 0.462 74 N N 0.458 119.103 118.700 -0.091 0.000 2.419 74 N HA 0.360 5.100 4.740 -0.000 0.000 0.277 74 N C -0.962 174.541 175.510 -0.011 0.000 1.006 74 N CA -0.464 52.564 53.050 -0.036 0.000 0.923 74 N CB 1.478 39.972 38.487 0.010 0.000 1.140 74 N HN 0.248 nan 8.380 nan 0.000 0.488 75 V N 3.517 123.444 119.914 0.022 0.000 2.607 75 V HA 0.196 4.316 4.120 -0.000 0.000 0.289 75 V C 1.212 177.349 176.094 0.073 0.000 1.053 75 V CA -0.260 62.065 62.300 0.042 0.000 0.996 75 V CB 1.314 33.199 31.823 0.103 0.000 0.995 75 V HN 0.713 nan 8.190 nan 0.000 0.476 76 V N 0.185 120.129 119.914 0.051 0.000 3.408 76 V HA 0.470 4.590 4.120 -0.000 0.000 0.263 76 V C 0.380 176.501 176.094 0.045 0.000 1.503 76 V CA 0.585 62.918 62.300 0.056 0.000 1.046 76 V CB 0.706 32.556 31.823 0.046 0.000 0.851 76 V HN 0.732 nan 8.190 nan 0.000 0.435 77 S N 1.351 117.063 115.700 0.020 0.000 2.541 77 S HA 0.818 5.288 4.470 -0.000 0.000 0.271 77 S C -1.146 173.430 174.600 -0.040 0.000 1.133 77 S CA -0.737 57.464 58.200 0.003 0.000 0.876 77 S CB 1.867 65.063 63.200 -0.008 0.000 1.105 77 S HN 0.808 nan 8.310 nan 0.000 0.470 78 R N 2.632 123.112 120.500 -0.034 0.000 2.522 78 R HA 0.717 5.056 4.340 -0.000 0.000 0.283 78 R C -0.582 175.681 176.300 -0.062 0.000 1.074 78 R CA -1.063 54.984 56.100 -0.088 0.000 0.925 78 R CB 1.450 31.703 30.300 -0.077 0.000 1.205 78 R HN 0.792 nan 8.270 nan 0.000 0.436 79 R N 2.432 122.872 120.500 -0.099 0.000 2.906 79 R HA 0.645 4.984 4.340 -0.000 0.000 0.258 79 R C -1.302 174.943 176.300 -0.091 0.000 1.156 79 R CA -1.084 54.973 56.100 -0.071 0.000 0.996 79 R CB 1.472 31.736 30.300 -0.061 0.000 1.259 79 R HN 0.477 nan 8.270 nan 0.000 0.462 80 L N 0.621 121.804 121.223 -0.067 0.000 2.438 80 L HA 0.517 4.857 4.340 -0.000 0.000 0.270 80 L C -0.906 175.921 176.870 -0.073 0.000 0.972 80 L CA -0.755 54.035 54.840 -0.083 0.000 0.831 80 L CB 2.392 44.410 42.059 -0.068 0.000 1.273 80 L HN 0.673 nan 8.230 nan 0.000 0.405 81 K N 2.769 123.118 120.400 -0.085 0.000 2.521 81 K HA 0.610 4.930 4.320 -0.000 0.000 0.248 81 K C 0.405 176.944 176.600 -0.102 0.000 0.978 81 K CA 0.217 56.465 56.287 -0.065 0.000 0.947 81 K CB 1.391 33.876 32.500 -0.025 0.000 1.165 81 K HN 0.759 nan 8.250 nan 0.000 0.445 82 G N 2.709 111.444 108.800 -0.108 0.000 2.564 82 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.273 82 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.273 82 G C 0.562 175.338 174.900 -0.206 0.000 1.242 82 G CA 0.067 45.083 45.100 -0.140 0.000 0.951 82 G HN 0.773 nan 8.290 nan 0.000 0.564 83 A N -0.825 121.858 122.820 -0.228 0.000 2.261 83 A HA 0.538 4.858 4.320 -0.000 0.000 0.208 83 A C 0.848 178.347 177.584 -0.142 0.000 1.223 83 A CA 1.475 53.376 52.037 -0.226 0.000 0.833 83 A CB -0.186 18.718 19.000 -0.161 0.000 0.830 83 A HN 1.469 nan 8.150 nan 0.000 0.483 84 V N 0.579 120.396 119.914 -0.162 0.000 2.398 84 V HA 0.348 4.468 4.120 -0.000 0.000 0.286 84 V C -0.403 175.602 176.094 -0.148 0.000 1.026 84 V CA -0.667 61.560 62.300 -0.122 0.000 0.868 84 V CB 1.471 33.242 31.823 -0.087 0.000 0.982 84 V HN 0.409 nan 8.190 nan 0.000 0.443 85 L N 7.024 128.142 121.223 -0.175 0.000 2.257 85 L HA 0.609 4.949 4.340 -0.000 0.000 0.290 85 L C -0.622 176.098 176.870 -0.250 0.000 1.044 85 L CA 0.282 54.999 54.840 -0.205 0.000 0.810 85 L CB 0.849 42.773 42.059 -0.225 0.000 1.193 85 L HN 0.502 nan 8.230 nan 0.000 0.425 86 I N 6.481 126.887 120.570 -0.272 0.000 2.330 86 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 86 I C -0.569 175.346 176.117 -0.337 0.000 1.001 86 I CA -0.059 61.008 61.300 -0.387 0.000 1.193 86 I CB 1.207 38.956 38.000 -0.418 0.000 1.345 86 I HN 0.432 nan 8.210 nan 0.000 0.461 87 L N 6.206 127.215 121.223 -0.356 0.000 2.298 87 L HA 0.494 4.834 4.340 -0.000 0.000 0.284 87 L C 0.041 176.791 176.870 -0.200 0.000 1.013 87 L CA -0.606 54.042 54.840 -0.319 0.000 0.824 87 L CB 1.298 43.086 42.059 -0.452 0.000 1.221 87 L HN 0.597 nan 8.230 nan 0.000 0.418 88 Q N 2.446 122.170 119.800 -0.128 0.000 2.288 88 Q HA 0.294 4.634 4.340 -0.000 0.000 0.254 88 Q C -0.227 175.774 176.000 0.002 0.000 0.932 88 Q CA -0.442 55.337 55.803 -0.040 0.000 0.902 88 Q CB 1.430 30.154 28.738 -0.024 0.000 1.203 88 Q HN 0.714 nan 8.270 nan 0.000 0.415 89 T N 0.057 114.661 114.554 0.084 0.000 2.927 89 T HA 0.557 4.907 4.350 -0.000 0.000 0.281 89 T C 0.932 175.695 174.700 0.105 0.000 0.998 89 T CA -0.246 61.908 62.100 0.091 0.000 1.019 89 T CB 1.458 70.447 68.868 0.202 0.000 1.061 89 T HN 0.654 nan 8.240 nan 0.000 0.518 90 A N 0.953 123.822 122.820 0.082 0.000 1.855 90 A HA 0.275 4.595 4.320 -0.000 0.000 0.215 90 A C 1.211 178.856 177.584 0.103 0.000 1.191 90 A CA 1.172 53.255 52.037 0.078 0.000 0.613 90 A CB -0.667 18.369 19.000 0.061 0.000 0.829 90 A HN 0.798 nan 8.150 nan 0.000 0.442 91 V N -1.755 118.249 119.914 0.149 0.000 2.994 91 V HA 0.709 4.829 4.120 -0.000 0.000 0.318 91 V C 0.121 176.372 176.094 0.261 0.000 1.085 91 V CA -0.532 61.866 62.300 0.164 0.000 0.998 91 V CB 1.642 33.555 31.823 0.150 0.000 1.063 91 V HN 0.690 nan 8.190 nan 0.000 0.447 92 A N 2.997 125.900 122.820 0.139 0.000 2.279 92 A HA 0.507 4.827 4.320 -0.000 0.000 0.303 92 A C 0.098 177.549 177.584 -0.220 0.000 1.108 92 A CA -0.617 51.421 52.037 0.002 0.000 0.830 92 A CB 0.330 19.290 19.000 -0.066 0.000 1.106 92 A HN 0.862 nan 8.150 nan 0.000 0.493 93 N N 1.365 119.544 118.700 -0.869 0.000 2.416 93 N HA 0.154 4.893 4.740 -0.000 0.000 0.271 93 N C 0.899 176.133 175.510 -0.459 0.000 1.245 93 N CA 0.601 52.935 53.050 -1.193 0.000 0.940 93 N CB 0.908 38.388 38.487 -1.679 0.000 1.175 93 N HN 0.609 nan 8.380 nan 0.000 0.483 94 A N 3.522 126.206 122.820 -0.227 0.000 2.264 94 A HA -0.031 4.289 4.320 -0.000 0.000 0.207 94 A C 1.049 178.574 177.584 -0.098 0.000 1.196 94 A CA 0.834 52.804 52.037 -0.112 0.000 0.778 94 A CB -0.036 18.942 19.000 -0.036 0.000 0.779 94 A HN 0.807 nan 8.150 nan 0.000 0.483 95 E N -0.681 119.436 120.200 -0.138 0.000 2.758 95 E HA 0.070 4.419 4.350 -0.000 0.000 0.215 95 E C -0.652 175.891 176.600 -0.096 0.000 0.985 95 E CA -0.214 56.134 56.400 -0.085 0.000 1.102 95 E CB 0.675 30.350 29.700 -0.041 0.000 1.042 95 E HN 0.368 nan 8.360 nan 0.000 0.480 96 T N 4.064 118.531 114.554 -0.144 0.000 2.928 96 T HA 0.106 4.456 4.350 -0.000 0.000 0.305 96 T C -1.877 172.816 174.700 -0.011 0.000 1.035 96 T CA -0.591 61.452 62.100 -0.094 0.000 1.145 96 T CB 0.594 69.400 68.868 -0.103 0.000 0.963 96 T HN 0.099 nan 8.240 nan 0.000 0.545 97 P HA 0.370 nan 4.420 nan 0.000 0.285 97 P C -0.871 176.482 177.300 0.088 0.000 1.280 97 P CA -1.005 62.112 63.100 0.028 0.000 0.862 97 P CB 1.072 32.763 31.700 -0.016 0.000 1.153 98 K N 1.382 121.783 120.400 0.002 0.000 2.472 98 K HA 0.133 4.452 4.320 -0.000 0.000 0.280 98 K C 0.072 176.662 176.600 -0.017 0.000 1.028 98 K CA 0.670 56.925 56.287 -0.054 0.000 1.045 98 K CB -0.358 32.092 32.500 -0.083 0.000 0.902 98 K HN 0.507 nan 8.250 nan 0.000 0.478 99 Y N -0.547 119.664 120.300 -0.148 0.000 2.818 99 Y HA 0.674 5.224 4.550 -0.000 0.000 0.322 99 Y C -1.195 174.592 175.900 -0.188 0.000 1.323 99 Y CA -1.483 56.500 58.100 -0.196 0.000 1.090 99 Y CB 1.641 40.050 38.460 -0.084 0.000 1.328 99 Y HN 0.291 nan 8.280 nan 0.000 0.482 100 K N 0.923 121.384 120.400 0.102 0.000 2.569 100 K HA 0.345 4.665 4.320 -0.000 0.000 0.259 100 K C -2.167 174.591 176.600 0.264 0.000 0.932 100 K CA -0.522 55.770 56.287 0.007 0.000 0.833 100 K CB 2.173 34.631 32.500 -0.070 0.000 1.340 100 K HN 0.678 nan 8.250 nan 0.000 0.429 101 F N 2.780 122.798 119.950 0.113 0.000 2.404 101 F HA 0.344 4.871 4.527 -0.000 0.000 0.358 101 F C 0.164 175.981 175.800 0.029 0.000 1.120 101 F CA -0.983 57.060 58.000 0.073 0.000 1.144 101 F CB 1.149 40.187 39.000 0.064 0.000 1.133 101 F HN -0.022 nan 8.300 nan 0.000 0.495 102 V N 3.999 124.030 119.914 0.194 0.000 2.735 102 V HA 0.276 4.396 4.120 -0.000 0.000 0.310 102 V C -0.344 175.943 176.094 0.322 0.000 1.061 102 V CA -1.232 61.190 62.300 0.204 0.000 0.913 102 V CB 2.202 34.131 31.823 0.177 0.000 1.005 102 V HN 0.561 nan 8.190 nan 0.000 0.428 103 K N 2.964 123.529 120.400 0.276 0.000 2.262 103 K HA 0.712 5.032 4.320 -0.000 0.000 0.282 103 K C 0.098 176.917 176.600 0.364 0.000 1.066 103 K CA -0.225 56.234 56.287 0.287 0.000 0.901 103 K CB 1.117 33.687 32.500 0.117 0.000 1.089 103 K HN 0.911 nan 8.250 nan 0.000 0.476 104 A N 4.212 127.315 122.820 0.472 0.000 2.280 104 A HA 0.285 4.605 4.320 -0.000 0.000 0.268 104 A C -0.646 177.086 177.584 0.247 0.000 1.111 104 A CA -0.535 51.609 52.037 0.178 0.000 0.814 104 A CB 0.279 19.147 19.000 -0.220 0.000 1.093 104 A HN 0.905 nan 8.150 nan 0.000 0.498 105 N N -1.422 117.332 118.700 0.091 0.000 2.361 105 N HA 0.405 5.144 4.740 -0.000 0.000 0.302 105 N C -1.087 174.455 175.510 0.053 0.000 1.074 105 N CA -0.342 52.768 53.050 0.101 0.000 0.850 105 N CB 1.364 39.886 38.487 0.059 0.000 1.228 105 N HN 0.631 nan 8.380 nan 0.000 0.491 106 C N 1.541 120.890 119.300 0.082 0.000 2.538 106 C HA 0.373 4.833 4.460 -0.000 0.000 0.408 106 C C 1.743 176.733 174.990 -0.000 0.000 1.421 106 C CA 1.152 60.194 59.018 0.039 0.000 1.642 106 C CB -1.252 26.527 27.740 0.065 0.000 2.553 106 C HN 1.056 nan 8.230 nan 0.000 0.604 107 G N 2.921 111.697 108.800 -0.040 0.000 2.253 107 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.209 107 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.209 107 G C -0.303 174.552 174.900 -0.076 0.000 0.997 107 G CA -0.026 45.044 45.100 -0.049 0.000 0.640 107 G HN 0.648 nan 8.290 nan 0.000 0.496 108 D N 1.066 121.416 120.400 -0.084 0.000 2.357 108 D HA 0.621 5.260 4.640 -0.000 0.000 0.242 108 D C 0.318 176.509 176.300 -0.180 0.000 1.153 108 D CA 0.512 54.449 54.000 -0.105 0.000 0.918 108 D CB 1.374 42.108 40.800 -0.110 0.000 1.181 108 D HN 0.157 nan 8.370 nan 0.000 0.435 109 S N -0.013 115.584 115.700 -0.171 0.000 2.532 109 S HA 0.811 5.281 4.470 -0.000 0.000 0.301 109 S C -0.662 173.838 174.600 -0.165 0.000 1.083 109 S CA -0.708 57.325 58.200 -0.279 0.000 1.025 109 S CB 0.845 63.938 63.200 -0.178 0.000 1.056 109 S HN 0.423 nan 8.310 nan 0.000 0.494 110 F N -1.532 118.305 119.950 -0.190 0.000 3.052 110 F HA 0.666 5.193 4.527 -0.000 0.000 0.323 110 F C -0.977 174.731 175.800 -0.154 0.000 1.178 110 F CA -1.059 56.849 58.000 -0.154 0.000 0.892 110 F CB 0.637 39.555 39.000 -0.136 0.000 1.416 110 F HN 0.306 nan 8.300 nan 0.000 0.488 111 T N 3.233 117.836 114.554 0.082 0.000 2.794 111 T HA 0.627 4.977 4.350 -0.000 0.000 0.280 111 T C -0.630 174.062 174.700 -0.013 0.000 0.987 111 T CA -0.364 61.649 62.100 -0.145 0.000 0.993 111 T CB 1.115 69.697 68.868 -0.478 0.000 0.939 111 T HN 0.425 nan 8.240 nan 0.000 0.449 112 I N 2.739 123.411 120.570 0.170 0.000 2.336 112 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 112 I C 0.544 176.856 176.117 0.325 0.000 0.991 112 I CA -1.058 60.450 61.300 0.347 0.000 1.227 112 I CB 1.121 39.348 38.000 0.379 0.000 1.366 112 I HN 0.702 nan 8.210 nan 0.000 0.466 113 A N 6.125 129.201 122.820 0.426 0.000 2.666 113 A HA 0.187 4.506 4.320 -0.000 0.000 0.312 113 A C 0.279 178.001 177.584 0.230 0.000 1.471 113 A CA -0.305 51.932 52.037 0.334 0.000 1.134 113 A CB -0.311 18.916 19.000 0.377 0.000 1.129 113 A HN 0.823 nan 8.150 nan 0.000 0.539 114 C N 3.070 122.480 119.300 0.183 0.000 2.651 114 C HA 0.495 4.955 4.460 -0.000 0.000 0.410 114 C C 0.916 175.871 174.990 -0.060 0.000 1.372 114 C CA 0.437 59.509 59.018 0.091 0.000 1.707 114 C CB -1.141 26.633 27.740 0.056 0.000 2.501 114 C HN 0.829 nan 8.230 nan 0.000 0.598 115 S N 4.902 120.580 115.700 -0.036 0.000 2.557 115 S HA 0.710 5.180 4.470 -0.000 0.000 0.291 115 S C -1.412 173.235 174.600 0.079 0.000 1.116 115 S CA -0.415 57.753 58.200 -0.053 0.000 0.992 115 S CB 0.733 63.965 63.200 0.052 0.000 1.028 115 S HN 0.762 nan 8.310 nan 0.000 0.484 116 Y N 2.133 122.487 120.300 0.090 0.000 2.326 116 Y HA 0.524 5.073 4.550 -0.000 0.000 0.329 116 Y C 1.313 177.252 175.900 0.065 0.000 0.973 116 Y CA -0.652 57.495 58.100 0.079 0.000 1.162 116 Y CB 1.951 40.457 38.460 0.076 0.000 1.147 116 Y HN 0.993 nan 8.280 nan 0.000 0.456 117 G N 1.504 110.430 108.800 0.209 0.000 2.184 117 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.264 117 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.264 117 G C 0.978 175.934 174.900 0.093 0.000 0.975 117 G CA 0.336 45.514 45.100 0.130 0.000 0.642 117 G HN 1.800 nan 8.290 nan 0.000 0.536 118 G N -2.178 106.678 108.800 0.094 0.000 2.195 118 G HA2 0.104 4.064 3.960 -0.000 0.000 0.224 118 G HA3 0.104 4.064 3.960 -0.000 0.000 0.224 118 G C 0.496 175.426 174.900 0.050 0.000 0.990 118 G CA 1.025 46.162 45.100 0.062 0.000 0.639 118 G HN 2.220 nan 8.290 nan 0.000 0.514 119 T N 0.043 114.629 114.554 0.053 0.000 2.806 119 T HA 0.632 4.981 4.350 -0.000 0.000 0.290 119 T C 0.285 174.979 174.700 -0.011 0.000 0.966 119 T CA -0.469 61.649 62.100 0.030 0.000 1.060 119 T CB 2.665 71.558 68.868 0.043 0.000 0.927 119 T HN 0.705 nan 8.240 nan 0.000 0.485 120 V N 4.577 124.483 119.914 -0.012 0.000 2.508 120 V HA 0.105 4.225 4.120 -0.000 0.000 0.281 120 V C 1.066 177.115 176.094 -0.074 0.000 1.041 120 V CA -0.257 62.022 62.300 -0.035 0.000 1.016 120 V CB 0.114 31.939 31.823 0.004 0.000 0.984 120 V HN 0.836 nan 8.190 nan 0.000 0.478 121 I N 3.314 123.799 120.570 -0.141 0.000 2.703 121 I HA 0.400 4.569 4.170 -0.000 0.000 0.259 121 I C 1.201 177.244 176.117 -0.124 0.000 1.151 121 I CA 1.237 62.452 61.300 -0.142 0.000 1.470 121 I CB -0.385 37.474 38.000 -0.237 0.000 1.112 121 I HN 0.880 nan 8.210 nan 0.000 0.437 122 G N -0.166 108.571 108.800 -0.106 0.000 2.352 122 G HA2 0.232 4.191 3.960 -0.000 0.000 0.302 122 G HA3 0.232 4.191 3.960 -0.000 0.000 0.302 122 G C -1.533 173.297 174.900 -0.117 0.000 1.370 122 G CA -1.033 43.961 45.100 -0.177 0.000 0.918 122 G HN -0.068 nan 8.290 nan 0.000 0.610 123 L N 1.301 122.442 121.223 -0.137 0.000 2.270 123 L HA 0.425 4.765 4.340 -0.000 0.000 0.286 123 L C -0.675 176.108 176.870 -0.144 0.000 1.059 123 L CA -0.653 54.166 54.840 -0.034 0.000 0.839 123 L CB 0.340 42.415 42.059 0.026 0.000 1.221 123 L HN 0.445 nan 8.230 nan 0.000 0.431 124 Y N 4.198 124.364 120.300 -0.224 0.000 2.308 124 Y HA 0.340 4.890 4.550 -0.000 0.000 0.329 124 Y C -1.851 173.965 175.900 -0.139 0.000 1.111 124 Y CA -2.463 55.460 58.100 -0.295 0.000 1.179 124 Y CB 0.913 38.925 38.460 -0.746 0.000 1.201 124 Y HN 0.381 nan 8.280 nan 0.000 0.483 125 P HA 0.248 nan 4.420 nan 0.000 0.286 125 P C -1.066 176.222 177.300 -0.020 0.000 1.269 125 P CA -0.163 62.924 63.100 -0.022 0.000 0.787 125 P CB 1.674 33.353 31.700 -0.034 0.000 0.920 126 V N 0.057 119.860 119.914 -0.186 0.000 3.130 126 V HA 0.813 4.932 4.120 -0.000 0.000 0.310 126 V C -0.638 175.157 176.094 -0.499 0.000 1.158 126 V CA -0.720 61.402 62.300 -0.297 0.000 1.029 126 V CB 1.984 33.588 31.823 -0.364 0.000 1.057 126 V HN 0.447 nan 8.190 nan 0.000 0.436 127 T N 3.346 117.644 114.554 -0.428 0.000 2.879 127 T HA 0.486 4.836 4.350 -0.000 0.000 0.290 127 T C -0.535 173.941 174.700 -0.374 0.000 0.993 127 T CA -0.266 61.596 62.100 -0.398 0.000 0.975 127 T CB 1.392 70.126 68.868 -0.223 0.000 0.981 127 T HN 0.930 nan 8.240 nan 0.000 0.439 128 M N 3.736 123.100 119.600 -0.392 0.000 2.217 128 M HA 0.350 4.829 4.480 -0.000 0.000 0.354 128 M C 0.387 176.606 176.300 -0.135 0.000 1.225 128 M CA -0.248 54.895 55.300 -0.261 0.000 1.137 128 M CB 0.512 32.976 32.600 -0.228 0.000 1.576 128 M HN 0.480 nan 8.290 nan 0.000 0.461 129 R N 1.322 121.773 120.500 -0.081 0.000 2.649 129 R HA 0.150 4.490 4.340 -0.000 0.000 0.270 129 R C 1.441 177.745 176.300 0.006 0.000 1.105 129 R CA 0.252 56.331 56.100 -0.035 0.000 1.193 129 R CB 0.474 30.762 30.300 -0.020 0.000 1.120 129 R HN 0.922 nan 8.270 nan 0.000 0.561 130 S N 0.731 116.438 115.700 0.012 0.000 2.402 130 S HA -0.194 4.276 4.470 -0.000 0.000 0.233 130 S C 1.148 175.784 174.600 0.059 0.000 1.030 130 S CA 1.689 59.907 58.200 0.030 0.000 1.003 130 S CB -0.348 62.865 63.200 0.021 0.000 0.813 130 S HN 0.792 nan 8.310 nan 0.000 0.477 131 N N 0.798 119.547 118.700 0.082 0.000 2.276 131 N HA 0.320 5.060 4.740 -0.000 0.000 0.212 131 N C 1.166 176.820 175.510 0.240 0.000 1.127 131 N CA 0.482 53.618 53.050 0.143 0.000 0.834 131 N CB -0.197 38.380 38.487 0.151 0.000 1.014 131 N HN 0.608 nan 8.380 nan 0.000 0.491 132 G N -0.582 108.339 108.800 0.201 0.000 2.225 132 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.254 132 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.254 132 G C 0.316 175.377 174.900 0.269 0.000 0.988 132 G CA 0.613 45.892 45.100 0.298 0.000 0.625 132 G HN 0.838 nan 8.290 nan 0.000 0.527 133 T N -0.830 113.834 114.554 0.183 0.000 2.849 133 T HA 0.717 5.067 4.350 -0.000 0.000 0.284 133 T C 0.178 174.905 174.700 0.046 0.000 1.004 133 T CA -0.360 61.821 62.100 0.135 0.000 1.021 133 T CB 2.086 70.999 68.868 0.076 0.000 1.013 133 T HN 0.613 nan 8.240 nan 0.000 0.527 134 I N 0.738 121.334 120.570 0.044 0.000 2.498 134 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 134 I C 0.195 176.286 176.117 -0.043 0.000 1.032 134 I CA -0.921 60.334 61.300 -0.075 0.000 1.073 134 I CB 2.199 40.091 38.000 -0.180 0.000 1.251 134 I HN 0.612 nan 8.210 nan 0.000 0.426 135 R N 5.523 125.961 120.500 -0.103 0.000 2.196 135 R HA 0.762 5.101 4.340 -0.000 0.000 0.340 135 R C -1.082 175.091 176.300 -0.212 0.000 1.043 135 R CA -0.210 55.833 56.100 -0.096 0.000 0.883 135 R CB 0.868 31.110 30.300 -0.096 0.000 1.078 135 R HN 0.783 nan 8.270 nan 0.000 0.462 136 A N 2.927 125.570 122.820 -0.295 0.000 2.522 136 A HA 0.143 4.463 4.320 -0.000 0.000 0.290 136 A C 0.405 177.617 177.584 -0.620 0.000 1.047 136 A CA -0.577 51.067 52.037 -0.655 0.000 0.935 136 A CB 0.840 19.058 19.000 -1.304 0.000 1.451 136 A HN 0.812 nan 8.150 nan 0.000 0.398 137 S N 1.258 116.768 115.700 -0.316 0.000 2.474 137 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 137 S C 1.417 175.915 174.600 -0.170 0.000 0.997 137 S CA 1.673 59.790 58.200 -0.139 0.000 0.949 137 S CB -0.871 62.306 63.200 -0.037 0.000 0.766 137 S HN 1.602 nan 8.310 nan 0.000 0.517 138 F N 0.931 120.764 119.950 -0.194 0.000 2.661 138 F HA 0.402 4.929 4.527 -0.000 0.000 0.298 138 F C 1.495 177.187 175.800 -0.180 0.000 1.137 138 F CA -0.279 57.604 58.000 -0.195 0.000 1.454 138 F CB -0.655 38.040 39.000 -0.508 0.000 1.103 138 F HN 0.117 nan 8.300 nan 0.000 0.577 139 L N 0.819 121.627 121.223 -0.691 0.000 2.395 139 L HA 0.207 4.546 4.340 -0.000 0.000 0.218 139 L C 1.621 178.313 176.870 -0.296 0.000 1.130 139 L CA 0.148 54.583 54.840 -0.674 0.000 0.826 139 L CB -0.779 40.407 42.059 -1.454 0.000 0.941 139 L HN 0.254 nan 8.230 nan 0.000 0.451 140 A N 0.405 123.214 122.820 -0.018 0.000 2.545 140 A HA 0.333 4.653 4.320 -0.000 0.000 0.253 140 A C 1.405 178.984 177.584 -0.008 0.000 1.074 140 A CA 0.702 52.806 52.037 0.113 0.000 0.760 140 A CB -0.498 18.539 19.000 0.061 0.000 1.005 140 A HN 0.585 nan 8.150 nan 0.000 0.506 141 G N 0.966 109.810 108.800 0.074 0.000 2.143 141 G HA2 0.077 4.036 3.960 -0.000 0.000 0.248 141 G HA3 0.077 4.036 3.960 -0.000 0.000 0.248 141 G C 0.638 175.638 174.900 0.166 0.000 0.991 141 G CA 0.563 45.686 45.100 0.038 0.000 0.689 141 G HN 2.163 nan 8.290 nan 0.000 0.522 142 A N -0.645 122.313 122.820 0.231 0.000 2.574 142 A HA 0.551 4.871 4.320 -0.000 0.000 0.283 142 A C 1.289 179.087 177.584 0.356 0.000 1.270 142 A CA 0.547 52.767 52.037 0.305 0.000 0.945 142 A CB -0.286 18.840 19.000 0.209 0.000 1.127 142 A HN 1.018 nan 8.150 nan 0.000 0.522 143 C N 0.241 119.827 119.300 0.477 0.000 2.437 143 C HA 0.370 4.829 4.460 -0.000 0.000 0.399 143 C C 1.902 177.014 174.990 0.203 0.000 1.478 143 C CA 1.278 60.558 59.018 0.437 0.000 1.538 143 C CB -1.163 26.743 27.740 0.276 0.000 2.506 143 C HN 1.388 nan 8.230 nan 0.000 0.603 144 G N 3.068 111.943 108.800 0.124 0.000 2.194 144 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.236 144 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.236 144 G C 0.236 175.195 174.900 0.098 0.000 0.987 144 G CA 0.193 45.309 45.100 0.027 0.000 0.635 144 G HN 0.769 nan 8.290 nan 0.000 0.520 145 S N 0.122 115.945 115.700 0.205 0.000 2.572 145 S HA 0.525 4.995 4.470 -0.000 0.000 0.279 145 S C 0.638 175.403 174.600 0.276 0.000 1.341 145 S CA 0.234 58.572 58.200 0.231 0.000 1.043 145 S CB 1.717 65.073 63.200 0.261 0.000 0.887 145 S HN 1.562 nan 8.310 nan 0.000 0.516 146 V N 0.388 120.478 119.914 0.293 0.000 2.815 146 V HA 1.002 5.122 4.120 -0.000 0.000 0.314 146 V C 0.326 176.770 176.094 0.584 0.000 1.064 146 V CA -0.890 61.625 62.300 0.358 0.000 0.952 146 V CB 1.440 33.374 31.823 0.185 0.000 1.020 146 V HN 0.825 nan 8.190 nan 0.000 0.439 147 G N 2.374 111.548 108.800 0.623 0.000 2.388 147 G HA2 0.835 4.794 3.960 -0.000 0.000 0.330 147 G HA3 0.835 4.794 3.960 -0.000 0.000 0.330 147 G C -1.176 174.024 174.900 0.499 0.000 1.142 147 G CA -0.543 44.906 45.100 0.582 0.000 0.908 147 G HN 1.541 nan 8.290 nan 0.000 0.473 148 F N 0.262 120.421 119.950 0.349 0.000 2.877 148 F HA 0.752 5.279 4.527 -0.000 0.000 0.319 148 F C -1.189 174.825 175.800 0.357 0.000 1.174 148 F CA -1.448 56.672 58.000 0.199 0.000 0.903 148 F CB 1.509 40.485 39.000 -0.041 0.000 1.357 148 F HN 0.664 nan 8.300 nan 0.000 0.472 149 N N 0.014 118.904 118.700 0.317 0.000 2.934 149 N HA 0.606 5.346 4.740 -0.000 0.000 0.253 149 N C -2.109 173.533 175.510 0.221 0.000 1.466 149 N CA -0.779 52.410 53.050 0.232 0.000 0.858 149 N CB 1.900 40.609 38.487 0.372 0.000 1.459 149 N HN 0.821 nan 8.380 nan 0.000 0.532 150 I N -0.272 120.393 120.570 0.157 0.000 2.436 150 I HA 0.369 4.538 4.170 -0.000 0.000 0.289 150 I C -0.594 175.562 176.117 0.066 0.000 1.010 150 I CA -0.502 60.856 61.300 0.097 0.000 1.098 150 I CB 1.797 39.858 38.000 0.102 0.000 1.266 150 I HN 0.406 nan 8.210 nan 0.000 0.434 151 E N 6.154 126.374 120.200 0.033 0.000 2.244 151 E HA 0.311 4.661 4.350 -0.000 0.000 0.260 151 E C -1.042 175.562 176.600 0.007 0.000 0.884 151 E CA -0.862 55.556 56.400 0.030 0.000 0.777 151 E CB 1.621 31.345 29.700 0.041 0.000 1.197 151 E HN 0.398 nan 8.360 nan 0.000 0.416 152 K N 1.544 121.949 120.400 0.009 0.000 3.278 152 K HA -0.290 4.030 4.320 -0.000 0.000 0.270 152 K C 0.682 177.274 176.600 -0.013 0.000 0.955 152 K CA 0.611 56.897 56.287 -0.002 0.000 0.723 152 K CB -1.515 30.983 32.500 -0.005 0.000 1.382 152 K HN 1.107 nan 8.250 nan 0.000 0.461 153 G N -1.493 107.301 108.800 -0.010 0.000 2.189 153 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 153 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 153 G C 0.192 175.069 174.900 -0.039 0.000 0.975 153 G CA 0.322 45.410 45.100 -0.020 0.000 0.644 153 G HN 0.309 nan 8.290 nan 0.000 0.537 154 V N 0.795 120.681 119.914 -0.047 0.000 2.513 154 V HA 0.588 4.707 4.120 -0.000 0.000 0.299 154 V C 0.598 176.628 176.094 -0.107 0.000 1.035 154 V CA -0.839 61.414 62.300 -0.077 0.000 0.889 154 V CB 2.013 33.788 31.823 -0.080 0.000 0.988 154 V HN 0.202 nan 8.190 nan 0.000 0.440 155 V N 4.822 124.627 119.914 -0.182 0.000 2.432 155 V HA 0.298 4.418 4.120 -0.000 0.000 0.271 155 V C 0.171 175.994 176.094 -0.451 0.000 1.046 155 V CA -0.602 61.489 62.300 -0.348 0.000 0.945 155 V CB 1.067 32.497 31.823 -0.655 0.000 0.992 155 V HN 0.815 nan 8.190 nan 0.000 0.471 156 N N 4.849 123.290 118.700 -0.431 0.000 2.462 156 N HA 0.355 5.094 4.740 -0.000 0.000 0.242 156 N C -0.797 174.223 175.510 -0.815 0.000 1.010 156 N CA -0.217 52.475 53.050 -0.597 0.000 0.939 156 N CB 0.904 38.951 38.487 -0.733 0.000 1.127 156 N HN 0.412 nan 8.380 nan 0.000 0.509 157 F N 2.101 121.887 119.950 -0.273 0.000 2.444 157 F HA 0.234 4.761 4.527 -0.000 0.000 0.360 157 F C 1.107 176.747 175.800 -0.267 0.000 1.106 157 F CA -0.521 57.371 58.000 -0.180 0.000 1.170 157 F CB 0.119 39.098 39.000 -0.035 0.000 1.113 157 F HN 0.421 nan 8.300 nan 0.000 0.521 158 F N 1.348 121.358 119.950 0.100 0.000 2.602 158 F HA 0.177 4.704 4.527 -0.000 0.000 0.284 158 F C 0.103 175.947 175.800 0.073 0.000 1.111 158 F CA -0.395 57.591 58.000 -0.024 0.000 1.405 158 F CB 0.046 38.820 39.000 -0.377 0.000 1.121 158 F HN 0.290 nan 8.300 nan 0.000 0.603 159 Y N 0.552 120.888 120.300 0.059 0.000 2.581 159 Y HA 0.652 5.202 4.550 -0.000 0.000 0.345 159 Y C -1.143 174.842 175.900 0.143 0.000 1.036 159 Y CA -2.033 56.135 58.100 0.114 0.000 1.042 159 Y CB 1.998 40.465 38.460 0.012 0.000 1.289 159 Y HN -0.127 nan 8.280 nan 0.000 0.471 160 M N 4.962 124.280 119.600 -0.471 0.000 2.238 160 M HA 0.279 4.758 4.480 -0.000 0.000 0.278 160 M C -2.031 173.973 176.300 -0.492 0.000 1.040 160 M CA -0.645 54.485 55.300 -0.283 0.000 0.969 160 M CB 0.993 33.503 32.600 -0.150 0.000 1.694 160 M HN 0.963 nan 8.290 nan 0.000 0.472 161 H N 3.345 122.308 119.070 -0.178 0.000 2.848 161 H HA 0.210 4.766 4.556 -0.000 0.000 0.341 161 H C -0.361 175.098 175.328 0.218 0.000 1.060 161 H CA 1.427 57.535 56.048 0.101 0.000 1.444 161 H CB 0.623 30.558 29.762 0.288 0.000 1.446 161 H HN 0.743 nan 8.280 nan 0.000 0.583 162 H N 3.008 121.708 119.070 -0.616 0.000 2.067 162 H HA 0.249 4.805 4.556 -0.000 0.000 0.220 162 H C -0.240 174.933 175.328 -0.258 0.000 0.883 162 H CA 0.115 56.025 56.048 -0.230 0.000 1.042 162 H CB 0.915 30.748 29.762 0.118 0.000 1.305 162 H HN 0.340 nan 8.280 nan 0.000 0.430 163 L N 1.090 122.249 121.223 -0.105 0.000 2.393 163 L HA 0.336 4.676 4.340 -0.000 0.000 0.260 163 L C -0.553 176.358 176.870 0.070 0.000 1.002 163 L CA -0.727 54.099 54.840 -0.024 0.000 0.818 163 L CB 3.220 45.263 42.059 -0.026 0.000 1.369 163 L HN 0.135 nan 8.230 nan 0.000 0.412 164 E N 2.407 122.610 120.200 0.006 0.000 2.171 164 E HA 0.660 5.010 4.350 -0.000 0.000 0.271 164 E C -1.549 174.909 176.600 -0.236 0.000 0.916 164 E CA -0.544 55.706 56.400 -0.249 0.000 0.774 164 E CB 1.460 31.052 29.700 -0.180 0.000 1.128 164 E HN 0.476 nan 8.360 nan 0.000 0.403 165 L N 3.173 124.216 121.223 -0.300 0.000 2.260 165 L HA 0.596 4.936 4.340 -0.000 0.000 0.265 165 L C -2.128 174.626 176.870 -0.193 0.000 1.015 165 L CA -2.662 52.057 54.840 -0.201 0.000 0.826 165 L CB 0.864 42.818 42.059 -0.174 0.000 1.373 165 L HN 0.479 nan 8.230 nan 0.000 0.450 166 P HA 0.070 nan 4.420 nan 0.000 0.268 166 P C -0.300 176.930 177.300 -0.117 0.000 1.208 166 P CA 0.166 63.197 63.100 -0.115 0.000 0.777 166 P CB 0.227 31.872 31.700 -0.092 0.000 0.875 167 N N 1.018 119.658 118.700 -0.100 0.000 2.776 167 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 167 N C 0.069 175.526 175.510 -0.088 0.000 1.112 167 N CA 0.953 53.949 53.050 -0.090 0.000 0.733 167 N CB -1.459 36.977 38.487 -0.084 0.000 1.097 167 N HN 0.705 nan 8.380 nan 0.000 0.558 168 A N -1.255 121.507 122.820 -0.096 0.000 2.860 168 A HA -0.247 4.073 4.320 -0.000 0.000 0.267 168 A C 0.299 177.889 177.584 0.010 0.000 1.421 168 A CA 1.378 53.396 52.037 -0.032 0.000 0.831 168 A CB -1.836 17.150 19.000 -0.023 0.000 1.041 168 A HN 0.400 nan 8.150 nan 0.000 0.623 169 L N -0.278 120.871 121.223 -0.123 0.000 2.322 169 L HA 0.739 5.079 4.340 -0.000 0.000 0.279 169 L C 0.306 177.073 176.870 -0.170 0.000 1.036 169 L CA -0.809 54.010 54.840 -0.035 0.000 0.807 169 L CB 1.386 43.406 42.059 -0.065 0.000 1.226 169 L HN 0.474 nan 8.230 nan 0.000 0.433 170 H N -0.553 118.538 119.070 0.036 0.000 2.821 170 H HA 0.624 5.180 4.556 -0.000 0.000 0.373 170 H C -0.480 174.976 175.328 0.213 0.000 1.165 170 H CA -0.827 55.320 56.048 0.164 0.000 1.154 170 H CB 2.061 32.007 29.762 0.308 0.000 1.765 170 H HN 0.560 nan 8.280 nan 0.000 0.549 171 T N -0.593 114.166 114.554 0.342 0.000 2.887 171 T HA 0.839 5.189 4.350 -0.000 0.000 0.288 171 T C 0.260 175.246 174.700 0.476 0.000 1.021 171 T CA -0.654 61.667 62.100 0.368 0.000 1.000 171 T CB 2.097 71.049 68.868 0.140 0.000 1.034 171 T HN 0.831 nan 8.240 nan 0.000 0.467 172 G N 0.512 109.648 108.800 0.559 0.000 2.645 172 G HA2 0.734 4.694 3.960 -0.000 0.000 0.292 172 G HA3 0.734 4.694 3.960 -0.000 0.000 0.292 172 G C -0.722 174.110 174.900 -0.113 0.000 1.415 172 G CA -0.335 44.811 45.100 0.077 0.000 0.785 172 G HN 1.148 nan 8.290 nan 0.000 0.483 173 T N -2.019 112.159 114.554 -0.626 0.000 2.910 173 T HA 0.703 5.053 4.350 -0.000 0.000 0.287 173 T C -0.571 173.981 174.700 -0.248 0.000 1.050 173 T CA -0.374 61.363 62.100 -0.604 0.000 1.011 173 T CB 1.936 70.174 68.868 -1.051 0.000 1.195 173 T HN 0.700 nan 8.240 nan 0.000 0.540 174 D N 0.220 120.431 120.400 -0.313 0.000 2.506 174 D HA 0.218 4.858 4.640 -0.000 0.000 0.272 174 D C 1.158 177.277 176.300 -0.303 0.000 1.214 174 D CA -1.110 52.806 54.000 -0.142 0.000 1.067 174 D CB 0.167 40.861 40.800 -0.177 0.000 1.117 174 D HN 0.277 nan 8.370 nan 0.000 0.578 175 L N -0.545 120.405 121.223 -0.455 0.000 2.675 175 L HA 0.032 4.372 4.340 -0.000 0.000 0.238 175 L C 1.093 177.671 176.870 -0.486 0.000 1.155 175 L CA 0.779 55.166 54.840 -0.754 0.000 0.881 175 L CB -0.899 40.024 42.059 -1.893 0.000 1.008 175 L HN 0.441 nan 8.230 nan 0.000 0.443 176 M N -1.466 117.956 119.600 -0.296 0.000 2.333 176 M HA 0.263 4.743 4.480 -0.000 0.000 0.257 176 M C 1.503 177.702 176.300 -0.167 0.000 1.078 176 M CA 0.379 55.590 55.300 -0.148 0.000 1.005 176 M CB -0.045 32.500 32.600 -0.092 0.000 1.444 176 M HN 0.300 nan 8.290 nan 0.000 0.496 177 G N 1.219 109.869 108.800 -0.249 0.000 2.176 177 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.253 177 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.253 177 G C -0.107 174.562 174.900 -0.384 0.000 0.979 177 G CA 0.054 44.974 45.100 -0.299 0.000 0.641 177 G HN 0.489 nan 8.290 nan 0.000 0.530 178 E N -0.432 119.552 120.200 -0.359 0.000 2.301 178 E HA 0.571 4.921 4.350 -0.000 0.000 0.275 178 E C -0.431 175.901 176.600 -0.446 0.000 1.030 178 E CA -0.756 55.455 56.400 -0.315 0.000 0.852 178 E CB 0.847 30.397 29.700 -0.250 0.000 1.060 178 E HN 0.197 nan 8.360 nan 0.000 0.401 179 F N 2.144 121.977 119.950 -0.195 0.000 2.420 179 F HA 0.154 4.680 4.527 -0.000 0.000 0.352 179 F C 0.128 175.883 175.800 -0.075 0.000 1.108 179 F CA -0.458 57.485 58.000 -0.095 0.000 1.162 179 F CB 0.373 39.418 39.000 0.075 0.000 1.118 179 F HN 0.424 nan 8.300 nan 0.000 0.510 180 Y N 1.686 122.140 120.300 0.257 0.000 2.610 180 Y HA 0.283 4.833 4.550 -0.000 0.000 0.332 180 Y C 1.295 177.307 175.900 0.187 0.000 1.201 180 Y CA 1.024 59.248 58.100 0.207 0.000 1.465 180 Y CB 0.492 39.122 38.460 0.283 0.000 1.283 180 Y HN 0.835 nan 8.280 nan 0.000 0.563 181 G N 1.040 109.916 108.800 0.126 0.000 2.195 181 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.246 181 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.246 181 G C 0.666 175.153 174.900 -0.688 0.000 0.984 181 G CA 0.059 45.048 45.100 -0.184 0.000 0.633 181 G HN 1.824 nan 8.290 nan 0.000 0.525 182 G N -0.792 107.740 108.800 -0.446 0.000 2.385 182 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.294 182 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.294 182 G C -0.147 174.449 174.900 -0.506 0.000 1.070 182 G CA 0.466 45.341 45.100 -0.376 0.000 1.172 182 G HN 1.415 nan 8.290 nan 0.000 0.516 183 Y N -0.704 119.635 120.300 0.065 0.000 2.335 183 Y HA 0.467 5.017 4.550 -0.000 0.000 0.338 183 Y C 1.639 177.547 175.900 0.013 0.000 0.977 183 Y CA -0.742 57.342 58.100 -0.026 0.000 1.114 183 Y CB 1.617 39.968 38.460 -0.181 0.000 1.182 183 Y HN 0.293 nan 8.280 nan 0.000 0.463 184 V N -1.461 118.526 119.914 0.121 0.000 2.239 184 V HA -0.096 4.024 4.120 -0.000 0.000 0.242 184 V C 0.470 176.638 176.094 0.123 0.000 1.038 184 V CA 1.217 63.584 62.300 0.111 0.000 1.002 184 V CB -0.183 31.685 31.823 0.076 0.000 0.641 184 V HN 0.593 nan 8.190 nan 0.000 0.449 185 D N -0.348 120.090 120.400 0.063 0.000 2.340 185 D HA 0.263 4.903 4.640 -0.000 0.000 0.251 185 D C 1.047 177.284 176.300 -0.105 0.000 1.080 185 D CA -0.208 53.831 54.000 0.065 0.000 0.971 185 D CB 1.764 42.619 40.800 0.092 0.000 1.137 185 D HN 0.301 nan 8.370 nan 0.000 0.475 186 E N 0.248 120.452 120.200 0.007 0.000 2.204 186 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 186 E C 1.506 178.016 176.600 -0.149 0.000 0.989 186 E CA 0.762 57.097 56.400 -0.107 0.000 0.824 186 E CB 0.109 29.905 29.700 0.161 0.000 0.756 186 E HN 0.517 nan 8.360 nan 0.000 0.477 187 E N -0.043 120.133 120.200 -0.041 0.000 2.110 187 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 187 E C 1.646 178.177 176.600 -0.114 0.000 0.988 187 E CA 1.295 57.665 56.400 -0.050 0.000 0.804 187 E CB 0.155 29.862 29.700 0.012 0.000 0.745 187 E HN 0.105 nan 8.360 nan 0.000 0.458 188 V N 0.733 120.569 119.914 -0.130 0.000 2.488 188 V HA -0.083 4.037 4.120 -0.000 0.000 0.246 188 V C 2.272 178.155 176.094 -0.351 0.000 1.046 188 V CA 1.463 63.677 62.300 -0.144 0.000 1.053 188 V CB -0.344 31.471 31.823 -0.014 0.000 0.679 188 V HN 0.428 nan 8.190 nan 0.000 0.458 189 A N -0.351 122.162 122.820 -0.512 0.000 2.167 189 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 189 A C 2.064 179.358 177.584 -0.483 0.000 1.151 189 A CA 1.312 52.895 52.037 -0.756 0.000 0.735 189 A CB -0.286 18.020 19.000 -1.156 0.000 0.802 189 A HN 0.497 nan 8.150 nan 0.000 0.467 190 Q N 0.566 120.167 119.800 -0.330 0.000 2.392 190 Q HA 0.031 4.371 4.340 -0.000 0.000 0.203 190 Q C 1.357 177.239 176.000 -0.196 0.000 0.917 190 Q CA 0.911 56.583 55.803 -0.218 0.000 0.939 190 Q CB 0.050 28.696 28.738 -0.153 0.000 1.063 190 Q HN 0.699 nan 8.270 nan 0.000 0.516 191 R N -0.897 119.469 120.500 -0.224 0.000 2.592 191 R HA 0.267 4.607 4.340 -0.000 0.000 0.439 191 R C -0.511 175.675 176.300 -0.190 0.000 0.995 191 R CA -0.081 55.916 56.100 -0.173 0.000 1.141 191 R CB -0.535 29.692 30.300 -0.123 0.000 1.495 191 R HN 0.061 nan 8.270 nan 0.000 0.579 192 V N 3.998 123.739 119.914 -0.289 0.000 2.540 192 V HA 0.192 4.312 4.120 -0.000 0.000 0.297 192 V C -1.941 174.067 176.094 -0.144 0.000 1.024 192 V CA -1.199 60.939 62.300 -0.270 0.000 1.105 192 V CB 0.400 31.923 31.823 -0.499 0.000 0.938 192 V HN 0.265 nan 8.190 nan 0.000 0.482 193 P HA 0.335 nan 4.420 nan 0.000 0.272 193 P C -2.769 174.498 177.300 -0.054 0.000 1.223 193 P CA -1.411 61.651 63.100 -0.063 0.000 0.784 193 P CB -0.198 31.477 31.700 -0.043 0.000 0.923 194 P HA 0.070 nan 4.420 nan 0.000 0.268 194 P C -0.187 177.078 177.300 -0.058 0.000 1.204 194 P CA 0.264 63.324 63.100 -0.066 0.000 0.768 194 P CB 0.200 31.849 31.700 -0.084 0.000 0.842 195 D N 1.312 121.684 120.400 -0.047 0.000 2.423 195 D HA 0.091 4.731 4.640 -0.000 0.000 0.255 195 D C -0.191 176.063 176.300 -0.077 0.000 1.174 195 D CA -0.581 53.396 54.000 -0.039 0.000 1.008 195 D CB 0.055 40.848 40.800 -0.010 0.000 1.101 195 D HN 0.268 nan 8.370 nan 0.000 0.516 196 N N -0.817 117.842 118.700 -0.069 0.000 2.479 196 N HA 0.127 4.867 4.740 -0.000 0.000 0.257 196 N C -0.227 175.214 175.510 -0.114 0.000 1.232 196 N CA -0.441 52.545 53.050 -0.107 0.000 0.920 196 N CB 0.748 39.211 38.487 -0.040 0.000 1.105 196 N HN 0.233 nan 8.380 nan 0.000 0.444 197 L N 2.058 123.143 121.223 -0.231 0.000 2.380 197 L HA 0.154 4.494 4.340 -0.000 0.000 0.273 197 L C -0.124 176.783 176.870 0.061 0.000 1.138 197 L CA -0.669 54.084 54.840 -0.145 0.000 0.832 197 L CB 0.945 42.791 42.059 -0.356 0.000 1.124 197 L HN 0.290 nan 8.230 nan 0.000 0.454 198 V N 3.513 123.481 119.914 0.090 0.000 2.370 198 V HA -0.016 4.103 4.120 -0.000 0.000 0.257 198 V C 1.298 177.513 176.094 0.203 0.000 1.064 198 V CA 0.051 62.432 62.300 0.135 0.000 0.975 198 V CB 0.488 32.360 31.823 0.081 0.000 1.067 198 V HN 0.920 nan 8.190 nan 0.000 0.485 199 T N 3.424 118.151 114.554 0.288 0.000 2.665 199 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 199 T C 1.777 176.612 174.700 0.224 0.000 1.035 199 T CA 2.488 64.763 62.100 0.293 0.000 1.151 199 T CB -0.320 68.784 68.868 0.393 0.000 0.862 199 T HN 0.783 nan 8.240 nan 0.000 0.438 200 N N 0.997 119.834 118.700 0.229 0.000 2.094 200 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 200 N C 1.765 177.394 175.510 0.197 0.000 1.023 200 N CA 1.141 54.323 53.050 0.221 0.000 0.857 200 N CB -0.193 38.362 38.487 0.113 0.000 1.013 200 N HN 0.313 nan 8.380 nan 0.000 0.426 201 N N 1.152 119.949 118.700 0.161 0.000 2.188 201 N HA -0.023 4.717 4.740 -0.000 0.000 0.184 201 N C 1.733 177.366 175.510 0.205 0.000 1.018 201 N CA 0.650 53.796 53.050 0.160 0.000 0.858 201 N CB -0.217 38.334 38.487 0.107 0.000 0.989 201 N HN 0.298 nan 8.380 nan 0.000 0.426 202 I N 0.207 120.886 120.570 0.182 0.000 2.286 202 I HA -0.193 3.976 4.170 -0.000 0.000 0.248 202 I C 1.959 178.210 176.117 0.224 0.000 1.115 202 I CA 0.641 62.071 61.300 0.216 0.000 1.392 202 I CB -0.185 37.852 38.000 0.062 0.000 1.065 202 I HN -0.088 nan 8.210 nan 0.000 0.418 203 V N 1.069 121.065 119.914 0.137 0.000 2.332 203 V HA -0.320 3.799 4.120 -0.000 0.000 0.248 203 V C 2.710 178.927 176.094 0.205 0.000 1.055 203 V CA 2.073 64.418 62.300 0.075 0.000 1.038 203 V CB -0.944 30.957 31.823 0.129 0.000 0.651 203 V HN 0.510 nan 8.190 nan 0.000 0.450 204 A N -1.133 121.871 122.820 0.307 0.000 1.902 204 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 204 A C 1.948 179.747 177.584 0.357 0.000 1.181 204 A CA 1.875 54.127 52.037 0.358 0.000 0.623 204 A CB -0.860 18.308 19.000 0.280 0.000 0.818 204 A HN 0.723 nan 8.150 nan 0.000 0.443 205 W N 0.798 122.177 121.300 0.133 0.000 2.358 205 W HA -0.133 4.527 4.660 -0.000 0.000 0.303 205 W C 1.754 178.330 176.519 0.094 0.000 1.208 205 W CA 1.814 59.225 57.345 0.110 0.000 1.274 205 W CB -0.412 29.110 29.460 0.103 0.000 1.138 205 W HN 0.249 nan 8.180 nan 0.000 0.515 206 L N -0.792 120.476 121.223 0.075 0.000 2.083 206 L HA -0.259 4.081 4.340 -0.000 0.000 0.209 206 L C 2.336 179.200 176.870 -0.010 0.000 1.083 206 L CA 1.234 55.999 54.840 -0.124 0.000 0.752 206 L CB -1.202 40.812 42.059 -0.076 0.000 0.899 206 L HN -0.028 nan 8.230 nan 0.000 0.433 207 Y N 0.183 120.539 120.300 0.094 0.000 2.242 207 Y HA -0.186 4.363 4.550 -0.000 0.000 0.291 207 Y C 2.655 178.592 175.900 0.060 0.000 1.137 207 Y CA 0.949 59.101 58.100 0.086 0.000 1.181 207 Y CB -0.722 37.795 38.460 0.095 0.000 0.989 207 Y HN 0.109 nan 8.280 nan 0.000 0.527 208 A N -0.203 122.735 122.820 0.197 0.000 1.972 208 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 208 A C 2.450 180.045 177.584 0.019 0.000 1.169 208 A CA 1.734 53.834 52.037 0.104 0.000 0.635 208 A CB -1.122 17.942 19.000 0.106 0.000 0.810 208 A HN 0.391 nan 8.150 nan 0.000 0.446 209 A N 0.087 122.863 122.820 -0.074 0.000 1.898 209 A HA -0.023 4.296 4.320 -0.000 0.000 0.216 209 A C 1.996 179.651 177.584 0.119 0.000 1.181 209 A CA 1.514 53.520 52.037 -0.052 0.000 0.620 209 A CB -0.450 18.445 19.000 -0.175 0.000 0.819 209 A HN 0.398 nan 8.150 nan 0.000 0.442 210 I N 0.124 120.789 120.570 0.158 0.000 2.179 210 I HA -0.232 3.937 4.170 -0.000 0.000 0.242 210 I C 2.423 178.586 176.117 0.078 0.000 1.088 210 I CA 1.376 62.737 61.300 0.101 0.000 1.357 210 I CB -1.294 36.772 38.000 0.110 0.000 1.051 210 I HN 0.290 nan 8.210 nan 0.000 0.409 211 I N 1.077 121.705 120.570 0.097 0.000 2.361 211 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 211 I C 2.657 178.799 176.117 0.041 0.000 1.133 211 I CA 1.643 62.983 61.300 0.068 0.000 1.413 211 I CB -0.276 37.769 38.000 0.075 0.000 1.073 211 I HN 0.286 nan 8.210 nan 0.000 0.424 212 S N -0.210 115.513 115.700 0.039 0.000 2.453 212 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 212 S C 1.635 176.245 174.600 0.016 0.000 1.005 212 S CA 0.584 58.798 58.200 0.023 0.000 0.949 212 S CB -0.195 63.016 63.200 0.019 0.000 0.774 212 S HN 0.247 nan 8.310 nan 0.000 0.510 213 V N 1.267 121.197 119.914 0.026 0.000 3.650 213 V HA 0.194 4.314 4.120 -0.000 0.000 0.271 213 V C 1.935 178.035 176.094 0.010 0.000 1.281 213 V CA 0.403 62.713 62.300 0.017 0.000 1.120 213 V CB -0.008 31.838 31.823 0.038 0.000 0.856 213 V HN 0.343 nan 8.190 nan 0.000 0.443 214 K N 0.612 121.020 120.400 0.014 0.000 2.228 214 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 214 K C 1.767 178.369 176.600 0.003 0.000 1.051 214 K CA 0.698 56.996 56.287 0.018 0.000 0.960 214 K CB -0.055 32.456 32.500 0.019 0.000 0.743 214 K HN 0.558 nan 8.250 nan 0.000 0.458 215 E N 1.032 121.226 120.200 -0.009 0.000 2.150 215 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 215 E C 1.606 178.175 176.600 -0.052 0.000 0.985 215 E CA 1.047 57.433 56.400 -0.022 0.000 0.814 215 E CB -0.141 29.549 29.700 -0.017 0.000 0.752 215 E HN 0.188 nan 8.360 nan 0.000 0.466 216 S N 0.089 115.741 115.700 -0.080 0.000 2.720 216 S HA 0.036 4.506 4.470 -0.000 0.000 0.222 216 S C 0.684 175.158 174.600 -0.209 0.000 0.958 216 S CA 0.544 58.637 58.200 -0.178 0.000 0.943 216 S CB -0.178 62.895 63.200 -0.211 0.000 0.779 216 S HN 0.144 nan 8.310 nan 0.000 0.526 217 S N -1.444 114.222 115.700 -0.055 0.000 2.488 217 S HA -0.169 4.301 4.470 -0.000 0.000 0.258 217 S C 0.413 175.120 174.600 0.178 0.000 1.281 217 S CA 1.143 59.359 58.200 0.027 0.000 1.334 217 S CB -2.267 60.935 63.200 0.003 0.000 1.647 217 S HN 0.715 nan 8.310 nan 0.000 0.635 218 F N 1.676 121.611 119.950 -0.025 0.000 2.204 218 F HA 0.241 4.767 4.527 -0.001 0.000 0.276 218 F C 1.546 177.320 175.800 -0.043 0.000 1.085 218 F CA 0.930 58.911 58.000 -0.031 0.000 1.160 218 F CB 0.333 39.313 39.000 -0.032 0.000 1.091 218 F HN 0.469 nan 8.300 nan 0.000 0.522 219 S N -1.291 114.494 115.700 0.142 0.000 2.694 219 S HA 0.223 4.692 4.470 -0.000 0.000 0.273 219 S C -1.572 172.998 174.600 -0.049 0.000 1.180 219 S CA -1.183 57.013 58.200 -0.007 0.000 0.864 219 S CB 1.741 64.891 63.200 -0.083 0.000 1.198 219 S HN 0.066 nan 8.310 nan 0.000 0.499 220 Q N 0.893 120.624 119.800 -0.115 0.000 2.340 220 Q HA 0.412 4.752 4.340 -0.000 0.000 0.249 220 Q C -2.486 173.347 176.000 -0.278 0.000 0.957 220 Q CA -1.499 54.184 55.803 -0.200 0.000 0.882 220 Q CB -0.163 28.443 28.738 -0.220 0.000 1.235 220 Q HN 0.411 nan 8.270 nan 0.000 0.439 221 P HA -0.027 nan 4.420 nan 0.000 0.266 221 P C 0.175 177.082 177.300 -0.656 0.000 1.195 221 P CA 0.146 62.847 63.100 -0.666 0.000 0.768 221 P CB 0.601 31.483 31.700 -1.364 0.000 0.838 222 K N 2.487 122.652 120.400 -0.391 0.000 2.063 222 K HA -0.136 4.183 4.320 -0.000 0.000 0.208 222 K C 1.700 178.181 176.600 -0.198 0.000 1.048 222 K CA 1.634 57.797 56.287 -0.206 0.000 0.928 222 K CB -0.318 32.161 32.500 -0.035 0.000 0.713 222 K HN 0.696 nan 8.250 nan 0.000 0.442 223 W N 1.467 122.708 121.300 -0.099 0.000 3.077 223 W HA 0.133 4.793 4.660 -0.000 0.000 0.245 223 W C 0.016 176.440 176.519 -0.158 0.000 1.316 223 W CA -0.551 56.705 57.345 -0.150 0.000 1.537 223 W CB -0.550 28.792 29.460 -0.197 0.000 1.131 223 W HN -0.073 nan 8.180 nan 0.000 0.695 224 L N 3.494 124.393 121.223 -0.540 0.000 2.278 224 L HA 0.239 4.578 4.340 -0.000 0.000 0.287 224 L C 0.486 177.218 176.870 -0.230 0.000 1.072 224 L CA -0.299 54.271 54.840 -0.450 0.000 0.819 224 L CB 0.426 42.016 42.059 -0.781 0.000 1.176 224 L HN -0.165 nan 8.230 nan 0.000 0.435 225 E N 2.385 122.509 120.200 -0.127 0.000 2.415 225 E HA 0.034 4.384 4.350 -0.000 0.000 0.262 225 E C 0.760 177.282 176.600 -0.130 0.000 1.038 225 E CA 0.616 56.947 56.400 -0.116 0.000 0.921 225 E CB 0.930 30.569 29.700 -0.102 0.000 0.950 225 E HN 0.716 nan 8.360 nan 0.000 0.438 226 S N -0.205 115.428 115.700 -0.112 0.000 2.540 226 S HA 0.036 4.506 4.470 -0.000 0.000 0.218 226 S C 0.663 175.211 174.600 -0.087 0.000 0.977 226 S CA -0.368 57.771 58.200 -0.102 0.000 0.918 226 S CB 0.024 63.168 63.200 -0.093 0.000 0.806 226 S HN 0.423 nan 8.310 nan 0.000 0.496 227 T N 1.922 116.423 114.554 -0.088 0.000 2.929 227 T HA 0.629 4.979 4.350 -0.000 0.000 0.284 227 T C 0.061 174.706 174.700 -0.092 0.000 1.014 227 T CA -0.558 61.493 62.100 -0.080 0.000 1.051 227 T CB 1.494 70.318 68.868 -0.074 0.000 1.028 227 T HN 0.334 nan 8.240 nan 0.000 0.485 228 T N -1.378 113.126 114.554 -0.082 0.000 2.944 228 T HA 0.745 5.095 4.350 -0.000 0.000 0.284 228 T C -0.390 174.258 174.700 -0.087 0.000 1.010 228 T CA -0.845 61.200 62.100 -0.092 0.000 1.025 228 T CB 1.644 70.466 68.868 -0.075 0.000 1.079 228 T HN 0.739 nan 8.240 nan 0.000 0.516 229 V N 0.978 120.835 119.914 -0.095 0.000 3.007 229 V HA 0.713 4.832 4.120 -0.000 0.000 0.311 229 V C -0.075 175.990 176.094 -0.049 0.000 1.120 229 V CA -0.541 61.716 62.300 -0.071 0.000 0.980 229 V CB 2.383 34.156 31.823 -0.084 0.000 1.033 229 V HN 1.417 nan 8.190 nan 0.000 0.429 230 S N 5.839 121.533 115.700 -0.010 0.000 2.603 230 S HA 0.349 4.819 4.470 -0.000 0.000 0.268 230 S C 1.148 175.781 174.600 0.055 0.000 1.317 230 S CA -0.623 57.586 58.200 0.015 0.000 1.012 230 S CB 1.032 64.250 63.200 0.029 0.000 0.926 230 S HN 0.621 nan 8.310 nan 0.000 0.539 231 I N 1.367 121.981 120.570 0.074 0.000 2.226 231 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 231 I C 2.433 178.669 176.117 0.199 0.000 1.100 231 I CA 1.458 62.851 61.300 0.155 0.000 1.374 231 I CB -1.788 36.338 38.000 0.210 0.000 1.057 231 I HN 0.706 nan 8.210 nan 0.000 0.413 232 E N 1.220 121.502 120.200 0.137 0.000 2.049 232 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 232 E C 1.867 178.542 176.600 0.124 0.000 1.007 232 E CA 1.557 58.030 56.400 0.121 0.000 0.809 232 E CB -0.271 29.478 29.700 0.082 0.000 0.749 232 E HN 0.414 nan 8.360 nan 0.000 0.450 233 D N -0.712 119.751 120.400 0.106 0.000 2.097 233 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 233 D C 1.863 178.240 176.300 0.128 0.000 0.989 233 D CA 0.940 54.996 54.000 0.094 0.000 0.827 233 D CB -0.480 40.353 40.800 0.054 0.000 0.966 233 D HN 0.234 nan 8.370 nan 0.000 0.456 234 Y N 1.869 122.196 120.300 0.046 0.000 2.165 234 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 234 Y C 1.803 177.832 175.900 0.215 0.000 1.155 234 Y CA 1.505 59.647 58.100 0.069 0.000 1.164 234 Y CB -0.209 38.228 38.460 -0.038 0.000 0.978 234 Y HN -0.119 nan 8.280 nan 0.000 0.513 235 N N 0.190 119.053 118.700 0.271 0.000 2.244 235 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 235 N C 1.970 177.533 175.510 0.088 0.000 1.016 235 N CA 0.936 54.111 53.050 0.207 0.000 0.866 235 N CB -0.389 38.245 38.487 0.245 0.000 0.980 235 N HN 0.340 nan 8.380 nan 0.000 0.430 236 R N -0.504 120.051 120.500 0.093 0.000 2.075 236 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 236 R C 1.999 178.329 176.300 0.050 0.000 1.126 236 R CA 0.994 57.134 56.100 0.066 0.000 0.963 236 R CB -0.488 29.858 30.300 0.077 0.000 0.858 236 R HN 0.345 nan 8.270 nan 0.000 0.435 237 W N 1.036 122.247 121.300 -0.148 0.000 2.355 237 W HA -0.173 4.486 4.660 -0.000 0.000 0.309 237 W C 2.084 178.477 176.519 -0.210 0.000 1.206 237 W CA 2.165 59.396 57.345 -0.190 0.000 1.284 237 W CB -0.425 28.872 29.460 -0.272 0.000 1.145 237 W HN 0.141 nan 8.180 nan 0.000 0.502 238 A N 0.324 123.015 122.820 -0.214 0.000 1.940 238 A HA -0.276 4.043 4.320 -0.000 0.000 0.219 238 A C 2.064 179.540 177.584 -0.181 0.000 1.176 238 A CA 2.776 54.643 52.037 -0.283 0.000 0.631 238 A CB -1.552 17.399 19.000 -0.081 0.000 0.814 238 A HN 0.448 nan 8.150 nan 0.000 0.446 239 S N -0.619 115.012 115.700 -0.114 0.000 2.481 239 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 239 S C 0.820 175.344 174.600 -0.128 0.000 0.996 239 S CA 1.182 59.337 58.200 -0.076 0.000 0.942 239 S CB -0.195 62.989 63.200 -0.028 0.000 0.768 239 S HN 0.535 nan 8.310 nan 0.000 0.520 240 D N 1.217 121.484 120.400 -0.222 0.000 2.369 240 D HA 0.193 4.833 4.640 -0.000 0.000 0.211 240 D C 0.053 176.161 176.300 -0.320 0.000 1.077 240 D CA 0.193 54.057 54.000 -0.227 0.000 0.842 240 D CB 0.067 40.744 40.800 -0.204 0.000 0.947 240 D HN 0.442 nan 8.370 nan 0.000 0.509 241 N N -0.595 117.842 118.700 -0.439 0.000 2.241 241 N HA 0.264 5.004 4.740 -0.000 0.000 0.238 241 N C 0.685 176.085 175.510 -0.184 0.000 1.244 241 N CA 0.150 52.956 53.050 -0.406 0.000 0.880 241 N CB 1.578 39.497 38.487 -0.946 0.000 1.179 241 N HN 0.002 nan 8.380 nan 0.000 0.513 242 G N 0.223 108.920 108.800 -0.172 0.000 2.160 242 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 242 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 242 G C -0.436 174.267 174.900 -0.328 0.000 1.022 242 G CA -0.073 44.892 45.100 -0.225 0.000 0.741 242 G HN 0.266 nan 8.290 nan 0.000 0.508 243 F N 0.735 120.624 119.950 -0.102 0.000 2.532 243 F HA 0.616 5.143 4.527 -0.000 0.000 0.321 243 F C 1.145 176.975 175.800 0.050 0.000 1.089 243 F CA -0.164 57.846 58.000 0.015 0.000 0.926 243 F CB 1.786 40.842 39.000 0.092 0.000 1.168 243 F HN 0.202 nan 8.300 nan 0.000 0.459 244 T N 0.810 115.528 114.554 0.274 0.000 2.802 244 T HA 0.318 4.668 4.350 -0.000 0.000 0.305 244 T C -2.527 172.348 174.700 0.292 0.000 1.053 244 T CA -1.475 60.748 62.100 0.205 0.000 1.058 244 T CB 0.738 69.701 68.868 0.158 0.000 0.988 244 T HN 0.268 nan 8.240 nan 0.000 0.539 245 P HA 0.244 nan 4.420 nan 0.000 0.274 245 P C -0.891 176.602 177.300 0.321 0.000 1.246 245 P CA -0.657 62.617 63.100 0.290 0.000 0.795 245 P CB 0.408 32.213 31.700 0.176 0.000 1.006 246 F N 1.796 121.885 119.950 0.232 0.000 2.396 246 F HA 0.416 4.943 4.527 -0.001 0.000 0.343 246 F C -0.233 175.608 175.800 0.069 0.000 1.104 246 F CA 0.239 58.297 58.000 0.097 0.000 1.161 246 F CB 0.756 39.736 39.000 -0.033 0.000 1.146 246 F HN 0.358 nan 8.300 nan 0.000 0.522 247 S N 3.522 118.632 115.700 -0.984 0.000 2.575 247 S HA 0.374 4.844 4.470 -0.000 0.000 0.278 247 S C -0.453 173.565 174.600 -0.971 0.000 1.139 247 S CA -0.855 56.892 58.200 -0.755 0.000 0.954 247 S CB 1.206 64.224 63.200 -0.302 0.000 1.054 247 S HN 0.839 nan 8.310 nan 0.000 0.483 248 T N 1.892 116.052 114.554 -0.657 0.000 2.813 248 T HA 0.626 4.975 4.350 -0.000 0.000 0.297 248 T C 0.112 174.691 174.700 -0.202 0.000 1.036 248 T CA 0.406 62.295 62.100 -0.352 0.000 1.044 248 T CB 0.070 68.873 68.868 -0.110 0.000 0.993 248 T HN 1.521 nan 8.240 nan 0.000 0.535 249 S N 1.285 116.916 115.700 -0.115 0.000 2.596 249 S HA 0.359 4.829 4.470 -0.000 0.000 0.270 249 S C 0.924 175.469 174.600 -0.091 0.000 1.155 249 S CA -0.561 57.584 58.200 -0.093 0.000 0.827 249 S CB 1.116 64.269 63.200 -0.078 0.000 1.130 249 S HN 0.584 nan 8.310 nan 0.000 0.467 250 T N 1.531 116.018 114.554 -0.111 0.000 2.788 250 T HA 0.002 4.352 4.350 -0.000 0.000 0.268 250 T C 2.157 176.712 174.700 -0.242 0.000 1.044 250 T CA 1.756 63.763 62.100 -0.155 0.000 1.139 250 T CB -0.832 67.942 68.868 -0.157 0.000 0.867 250 T HN 0.879 nan 8.240 nan 0.000 0.454 251 A N 1.854 124.535 122.820 -0.232 0.000 1.883 251 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 251 A C 2.220 179.689 177.584 -0.192 0.000 1.186 251 A CA 1.179 53.041 52.037 -0.292 0.000 0.624 251 A CB -0.681 18.251 19.000 -0.113 0.000 0.822 251 A HN 0.388 nan 8.150 nan 0.000 0.444 252 I N 0.158 120.683 120.570 -0.075 0.000 2.226 252 I HA -0.189 3.980 4.170 -0.000 0.000 0.245 252 I C 2.513 178.574 176.117 -0.093 0.000 1.100 252 I CA 2.047 63.345 61.300 -0.004 0.000 1.374 252 I CB -1.937 36.155 38.000 0.154 0.000 1.057 252 I HN 0.260 nan 8.210 nan 0.000 0.413 253 T N 1.019 115.519 114.554 -0.090 0.000 2.746 253 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 253 T C 1.937 176.546 174.700 -0.151 0.000 1.039 253 T CA 1.343 63.388 62.100 -0.092 0.000 1.142 253 T CB -0.099 68.722 68.868 -0.079 0.000 0.866 253 T HN 0.348 nan 8.240 nan 0.000 0.444 254 K N 0.597 120.861 120.400 -0.226 0.000 2.155 254 K HA 0.123 4.443 4.320 -0.000 0.000 0.203 254 K C 2.200 178.715 176.600 -0.142 0.000 1.052 254 K CA 0.759 56.921 56.287 -0.208 0.000 0.948 254 K CB -0.219 32.003 32.500 -0.465 0.000 0.728 254 K HN 0.293 nan 8.250 nan 0.000 0.448 255 L N 0.437 121.512 121.223 -0.246 0.000 2.093 255 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 255 L C 2.636 179.105 176.870 -0.668 0.000 1.085 255 L CA 0.866 55.452 54.840 -0.423 0.000 0.755 255 L CB -0.402 41.276 42.059 -0.634 0.000 0.904 255 L HN 0.188 nan 8.230 nan 0.000 0.435 256 S N -0.133 115.225 115.700 -0.570 0.000 2.368 256 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 256 S C 2.136 176.675 174.600 -0.101 0.000 1.029 256 S CA 1.206 59.241 58.200 -0.275 0.000 0.988 256 S CB -0.029 63.137 63.200 -0.057 0.000 0.838 256 S HN 0.421 nan 8.310 nan 0.000 0.462 257 A N 1.300 124.066 122.820 -0.091 0.000 1.898 257 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 257 A C 2.091 179.663 177.584 -0.021 0.000 1.181 257 A CA 1.377 53.391 52.037 -0.038 0.000 0.620 257 A CB -0.735 18.245 19.000 -0.032 0.000 0.819 257 A HN 0.625 nan 8.150 nan 0.000 0.442 258 I N 0.245 120.798 120.570 -0.028 0.000 2.286 258 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 258 I C 2.674 178.796 176.117 0.008 0.000 1.115 258 I CA 1.865 63.166 61.300 0.002 0.000 1.392 258 I CB -0.358 37.656 38.000 0.023 0.000 1.065 258 I HN 0.545 nan 8.210 nan 0.000 0.418 259 T N -2.745 111.814 114.554 0.008 0.000 3.051 259 T HA 0.257 4.607 4.350 -0.000 0.000 0.255 259 T C 1.661 176.393 174.700 0.055 0.000 1.085 259 T CA 0.532 62.668 62.100 0.061 0.000 1.109 259 T CB 0.470 69.438 68.868 0.167 0.000 0.921 259 T HN 0.493 nan 8.240 nan 0.000 0.488 260 G N 0.783 109.609 108.800 0.043 0.000 2.159 260 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.256 260 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.256 260 G C 0.016 174.944 174.900 0.047 0.000 0.977 260 G CA 0.024 45.143 45.100 0.031 0.000 0.652 260 G HN 0.754 nan 8.290 nan 0.000 0.531 261 V N 1.609 121.591 119.914 0.113 0.000 2.347 261 V HA 0.416 4.536 4.120 -0.000 0.000 0.280 261 V C 0.354 176.538 176.094 0.151 0.000 1.021 261 V CA -1.037 61.328 62.300 0.107 0.000 0.847 261 V CB 1.730 33.612 31.823 0.099 0.000 0.990 261 V HN 0.365 nan 8.190 nan 0.000 0.444 262 D N 3.663 124.092 120.400 0.048 0.000 2.458 262 D HA 0.010 4.649 4.640 -0.000 0.000 0.243 262 D C 1.301 177.595 176.300 -0.010 0.000 1.146 262 D CA 0.023 54.038 54.000 0.027 0.000 0.877 262 D CB 1.954 42.740 40.800 -0.023 0.000 1.176 262 D HN 0.354 nan 8.370 nan 0.000 0.461 263 V N 2.780 122.702 119.914 0.014 0.000 2.453 263 V HA -0.298 3.822 4.120 -0.000 0.000 0.252 263 V C 2.633 178.536 176.094 -0.319 0.000 1.068 263 V CA 1.250 63.469 62.300 -0.136 0.000 1.070 263 V CB -1.277 30.432 31.823 -0.190 0.000 0.664 263 V HN 0.666 nan 8.190 nan 0.000 0.461 264 C N 0.134 119.286 119.300 -0.247 0.000 2.419 264 C HA -0.103 4.357 4.460 -0.000 0.000 0.281 264 C C 2.806 177.660 174.990 -0.227 0.000 1.336 264 C CA 1.277 60.142 59.018 -0.255 0.000 1.770 264 C CB -1.196 26.451 27.740 -0.155 0.000 1.929 264 C HN 0.591 nan 8.230 nan 0.000 0.509 265 K N 0.510 120.798 120.400 -0.187 0.000 2.155 265 K HA 0.013 4.333 4.320 -0.000 0.000 0.203 265 K C 1.807 178.287 176.600 -0.200 0.000 1.052 265 K CA 0.955 57.141 56.287 -0.168 0.000 0.948 265 K CB -0.147 32.270 32.500 -0.138 0.000 0.728 265 K HN 0.500 nan 8.250 nan 0.000 0.448 266 L N 0.785 121.853 121.223 -0.259 0.000 2.109 266 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 266 L C 2.243 178.911 176.870 -0.337 0.000 1.086 266 L CA 0.886 55.560 54.840 -0.277 0.000 0.760 266 L CB -0.453 41.374 42.059 -0.387 0.000 0.910 266 L HN 0.164 nan 8.230 nan 0.000 0.437 267 L N -0.243 120.702 121.223 -0.464 0.000 2.046 267 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 267 L C 2.836 179.507 176.870 -0.330 0.000 1.077 267 L CA 1.247 55.718 54.840 -0.615 0.000 0.747 267 L CB -0.511 41.050 42.059 -0.830 0.000 0.896 267 L HN 0.273 nan 8.230 nan 0.000 0.432 268 R N -0.228 120.116 120.500 -0.259 0.000 2.092 268 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 268 R C 2.192 178.368 176.300 -0.206 0.000 1.119 268 R CA 1.812 57.780 56.100 -0.220 0.000 0.970 268 R CB -0.221 29.976 30.300 -0.173 0.000 0.864 268 R HN 0.201 nan 8.270 nan 0.000 0.440 269 T N 1.099 115.556 114.554 -0.161 0.000 2.759 269 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 269 T C 1.743 176.394 174.700 -0.082 0.000 1.042 269 T CA 1.542 63.593 62.100 -0.082 0.000 1.140 269 T CB -0.111 68.771 68.868 0.022 0.000 0.864 269 T HN 0.214 nan 8.240 nan 0.000 0.455 270 I N 0.490 120.957 120.570 -0.172 0.000 2.252 270 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 270 I C 2.471 178.460 176.117 -0.214 0.000 1.102 270 I CA 1.308 62.474 61.300 -0.224 0.000 1.385 270 I CB -0.320 37.432 38.000 -0.412 0.000 1.064 270 I HN 0.259 nan 8.210 nan 0.000 0.414 271 M N -0.278 119.022 119.600 -0.500 0.000 2.067 271 M HA -0.202 4.278 4.480 -0.000 0.000 0.260 271 M C 2.399 178.532 176.300 -0.279 0.000 1.069 271 M CA 1.689 56.470 55.300 -0.866 0.000 1.117 271 M CB -0.505 31.424 32.600 -1.117 0.000 1.334 271 M HN 0.060 nan 8.290 nan 0.000 0.407 272 V N 0.660 120.462 119.914 -0.187 0.000 2.233 272 V HA -0.285 3.834 4.120 -0.000 0.000 0.247 272 V C 2.338 178.437 176.094 0.007 0.000 1.050 272 V CA 1.737 63.993 62.300 -0.073 0.000 1.010 272 V CB -0.746 31.027 31.823 -0.083 0.000 0.637 272 V HN 0.406 nan 8.190 nan 0.000 0.444 273 K N -0.241 120.156 120.400 -0.005 0.000 2.362 273 K HA -0.033 4.286 4.320 -0.000 0.000 0.200 273 K C 2.348 179.089 176.600 0.235 0.000 1.046 273 K CA 1.211 57.448 56.287 -0.084 0.000 0.952 273 K CB -0.382 31.790 32.500 -0.546 0.000 0.753 273 K HN 0.450 nan 8.250 nan 0.000 0.466 274 S N 0.705 116.657 115.700 0.419 0.000 2.395 274 S HA 0.011 4.481 4.470 -0.000 0.000 0.225 274 S C 1.965 176.831 174.600 0.444 0.000 1.027 274 S CA 0.875 59.448 58.200 0.621 0.000 0.965 274 S CB 0.048 63.734 63.200 0.811 0.000 0.812 274 S HN 0.356 nan 8.310 nan 0.000 0.482 275 A N -0.136 122.879 122.820 0.324 0.000 1.897 275 A HA 0.209 4.529 4.320 -0.000 0.000 0.215 275 A C 0.996 178.702 177.584 0.204 0.000 1.181 275 A CA 0.701 52.890 52.037 0.252 0.000 0.620 275 A CB -0.053 19.057 19.000 0.184 0.000 0.821 275 A HN 0.587 nan 8.150 nan 0.000 0.443 276 Q N -2.239 117.674 119.800 0.189 0.000 2.371 276 Q HA 0.104 4.444 4.340 -0.000 0.000 0.244 276 Q C -0.369 175.755 176.000 0.206 0.000 0.882 276 Q CA -0.581 55.334 55.803 0.187 0.000 0.866 276 Q CB 1.008 29.824 28.738 0.130 0.000 1.399 276 Q HN 0.655 nan 8.270 nan 0.000 0.432 277 W N 3.282 124.631 121.300 0.081 0.000 2.378 277 W HA -0.012 4.648 4.660 -0.000 0.000 0.313 277 W C 0.643 177.223 176.519 0.101 0.000 1.197 277 W CA 3.118 60.506 57.345 0.072 0.000 1.304 277 W CB 0.202 29.698 29.460 0.060 0.000 1.148 277 W HN 0.902 nan 8.180 nan 0.000 0.494 278 G N -0.250 108.784 108.800 0.389 0.000 2.698 278 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.225 278 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.225 278 G C 0.620 175.760 174.900 0.399 0.000 1.345 278 G CA 0.554 45.823 45.100 0.281 0.000 0.871 278 G HN 0.507 nan 8.290 nan 0.000 0.540 279 S N -0.696 115.180 115.700 0.293 0.000 2.522 279 S HA 0.144 4.614 4.470 -0.000 0.000 0.227 279 S C 0.440 175.274 174.600 0.389 0.000 0.986 279 S CA 1.304 59.708 58.200 0.339 0.000 0.929 279 S CB 0.133 63.455 63.200 0.204 0.000 0.769 279 S HN 0.620 nan 8.310 nan 0.000 0.529 280 D N 4.747 125.327 120.400 0.300 0.000 2.336 280 D HA 0.328 4.968 4.640 -0.000 0.000 0.249 280 D C -2.279 174.135 176.300 0.191 0.000 1.213 280 D CA -1.428 52.705 54.000 0.222 0.000 0.870 280 D CB 1.216 42.127 40.800 0.186 0.000 1.076 280 D HN 0.313 nan 8.370 nan 0.000 0.483 281 P HA 0.382 nan 4.420 nan 0.000 0.278 281 P C -0.307 176.925 177.300 -0.113 0.000 1.258 281 P CA -0.605 62.314 63.100 -0.302 0.000 0.811 281 P CB 1.586 32.930 31.700 -0.594 0.000 1.063 282 I N 1.844 122.333 120.570 -0.134 0.000 2.410 282 I HA 0.132 4.301 4.170 -0.000 0.000 0.286 282 I C 0.153 176.134 176.117 -0.228 0.000 1.009 282 I CA -0.891 60.149 61.300 -0.433 0.000 1.111 282 I CB 1.166 38.670 38.000 -0.827 0.000 1.262 282 I HN 0.123 nan 8.210 nan 0.000 0.443 283 L N 6.731 127.846 121.223 -0.180 0.000 3.737 283 L HA -0.255 4.085 4.340 -0.000 0.000 0.418 283 L C 1.292 178.191 176.870 0.049 0.000 1.216 283 L CA 1.583 56.391 54.840 -0.053 0.000 0.915 283 L CB -1.889 40.111 42.059 -0.097 0.000 1.834 283 L HN 1.087 nan 8.230 nan 0.000 0.943 284 G N -2.189 106.610 108.800 -0.001 0.000 2.234 284 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 284 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 284 G C 0.459 175.333 174.900 -0.044 0.000 0.987 284 G CA 0.537 45.640 45.100 0.005 0.000 0.625 284 G HN 0.559 nan 8.290 nan 0.000 0.532 285 Q N -1.307 118.475 119.800 -0.031 0.000 2.205 285 Q HA 0.653 4.992 4.340 -0.000 0.000 0.249 285 Q C -0.199 175.520 176.000 -0.468 0.000 0.948 285 Q CA -0.794 54.954 55.803 -0.092 0.000 0.895 285 Q CB 0.874 29.659 28.738 0.079 0.000 1.249 285 Q HN 0.351 nan 8.270 nan 0.000 0.458 286 Y N 0.545 120.520 120.300 -0.541 0.000 2.681 286 Y HA 0.183 4.733 4.550 -0.000 0.000 0.267 286 Y C -0.522 174.209 175.900 -1.948 0.000 1.166 286 Y CA -0.507 56.805 58.100 -1.314 0.000 1.209 286 Y CB 0.337 38.339 38.460 -0.764 0.000 1.161 286 Y HN 0.618 nan 8.280 nan 0.000 0.534 287 N N -1.880 115.993 118.700 -1.377 0.000 2.598 287 N HA 0.311 5.051 4.740 -0.000 0.000 0.263 287 N C -1.274 173.905 175.510 -0.552 0.000 1.254 287 N CA -0.856 51.569 53.050 -1.040 0.000 0.863 287 N CB 0.530 38.723 38.487 -0.490 0.000 1.586 287 N HN -0.141 nan 8.380 nan 0.000 0.491 288 F N -0.203 119.755 119.950 0.014 0.000 2.518 288 F HA 0.249 4.776 4.527 -0.000 0.000 0.359 288 F C 1.118 176.576 175.800 -0.571 0.000 1.118 288 F CA -0.171 57.744 58.000 -0.142 0.000 1.287 288 F CB 0.695 39.817 39.000 0.203 0.000 1.132 288 F HN 0.574 nan 8.300 nan 0.000 0.587 289 E N 2.530 122.102 120.200 -1.046 0.000 2.134 289 E HA 0.136 4.486 4.350 -0.000 0.000 0.278 289 E C -0.548 175.790 176.600 -0.435 0.000 0.959 289 E CA -0.580 55.278 56.400 -0.902 0.000 0.783 289 E CB 0.730 29.461 29.700 -1.615 0.000 1.095 289 E HN 0.545 nan 8.360 nan 0.000 0.399 290 D N 3.051 123.339 120.400 -0.186 0.000 2.599 290 D HA 0.059 4.699 4.640 -0.000 0.000 0.249 290 D C 0.000 176.286 176.300 -0.025 0.000 1.313 290 D CA -0.051 53.926 54.000 -0.039 0.000 0.815 290 D CB 0.154 40.969 40.800 0.024 0.000 1.077 290 D HN 0.530 nan 8.370 nan 0.000 0.492 291 E N 0.100 120.264 120.200 -0.060 0.000 2.498 291 E HA 0.264 4.614 4.350 -0.000 0.000 0.203 291 E C 0.058 176.658 176.600 0.001 0.000 1.013 291 E CA -0.175 56.204 56.400 -0.036 0.000 0.927 291 E CB 1.224 30.884 29.700 -0.067 0.000 1.012 291 E HN 0.217 nan 8.360 nan 0.000 0.482 292 L N 2.447 123.692 121.223 0.036 0.000 2.272 292 L HA 0.263 4.603 4.340 -0.000 0.000 0.289 292 L C 0.245 177.187 176.870 0.121 0.000 1.032 292 L CA -0.395 54.502 54.840 0.095 0.000 0.810 292 L CB 1.044 43.206 42.059 0.171 0.000 1.205 292 L HN 0.076 nan 8.230 nan 0.000 0.422 293 T N 1.189 115.804 114.554 0.102 0.000 2.882 293 T HA 0.320 4.670 4.350 -0.000 0.000 0.287 293 T C -1.970 172.814 174.700 0.139 0.000 1.014 293 T CA -1.634 60.531 62.100 0.107 0.000 1.049 293 T CB 1.422 70.335 68.868 0.076 0.000 1.001 293 T HN 0.362 nan 8.240 nan 0.000 0.525 294 P HA -0.042 nan 4.420 nan 0.000 0.217 294 P C 1.239 178.635 177.300 0.160 0.000 1.150 294 P CA 0.887 64.081 63.100 0.157 0.000 0.832 294 P CB 0.088 31.860 31.700 0.121 0.000 0.787 295 E N -0.735 119.541 120.200 0.126 0.000 2.051 295 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 295 E C 2.232 178.935 176.600 0.170 0.000 0.991 295 E CA 1.493 57.983 56.400 0.150 0.000 0.799 295 E CB -1.266 28.491 29.700 0.095 0.000 0.748 295 E HN 0.090 nan 8.360 nan 0.000 0.449 296 S N -0.375 115.400 115.700 0.124 0.000 2.359 296 S HA -0.150 4.319 4.470 -0.000 0.000 0.224 296 S C 2.035 176.699 174.600 0.107 0.000 1.035 296 S CA 1.247 59.507 58.200 0.100 0.000 1.018 296 S CB -0.296 62.956 63.200 0.086 0.000 0.876 296 S HN 0.105 nan 8.310 nan 0.000 0.448 297 V N 1.160 121.160 119.914 0.143 0.000 2.295 297 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 297 V C 2.050 178.216 176.094 0.120 0.000 1.049 297 V CA 2.106 64.491 62.300 0.141 0.000 1.024 297 V CB -0.859 31.078 31.823 0.189 0.000 0.648 297 V HN 0.653 nan 8.190 nan 0.000 0.447 298 F N 2.000 121.970 119.950 0.033 0.000 2.171 298 F HA -0.201 4.325 4.527 -0.001 0.000 0.300 298 F C 2.180 177.986 175.800 0.010 0.000 1.090 298 F CA 1.962 59.967 58.000 0.008 0.000 1.293 298 F CB -0.521 38.475 39.000 -0.005 0.000 1.013 298 F HN 0.270 nan 8.300 nan 0.000 0.486 299 N N 0.144 118.808 118.700 -0.060 0.000 2.364 299 N HA -0.207 4.533 4.740 -0.000 0.000 0.183 299 N C 1.751 177.158 175.510 -0.171 0.000 1.022 299 N CA 1.363 54.338 53.050 -0.125 0.000 0.883 299 N CB -0.211 38.280 38.487 0.007 0.000 0.965 299 N HN 0.514 nan 8.380 nan 0.000 0.438 300 Q N -0.625 119.099 119.800 -0.127 0.000 2.030 300 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 300 Q C 1.974 177.881 176.000 -0.155 0.000 0.986 300 Q CA 2.356 58.101 55.803 -0.097 0.000 0.843 300 Q CB -0.050 28.659 28.738 -0.047 0.000 0.904 300 Q HN 0.520 nan 8.270 nan 0.000 0.420 301 V N -4.716 115.049 119.914 -0.248 0.000 2.992 301 V HA 0.245 4.365 4.120 -0.000 0.000 0.250 301 V C 1.283 177.157 176.094 -0.367 0.000 1.090 301 V CA 1.248 63.393 62.300 -0.259 0.000 1.101 301 V CB 0.357 32.051 31.823 -0.215 0.000 0.743 301 V HN 0.256 nan 8.190 nan 0.000 0.468 302 G N 0.160 108.564 108.800 -0.660 0.000 4.250 302 G HA2 0.580 4.539 3.960 -0.000 0.000 0.295 302 G HA3 0.580 4.539 3.960 -0.000 0.000 0.295 302 G C 0.356 175.052 174.900 -0.339 0.000 1.081 302 G CA 0.357 45.098 45.100 -0.598 0.000 0.854 302 G HN 0.779 nan 8.290 nan 0.000 0.524 303 G N -0.396 108.269 108.800 -0.225 0.000 2.532 303 G HA2 0.463 4.423 3.960 -0.000 0.000 0.291 303 G HA3 0.463 4.423 3.960 -0.000 0.000 0.291 303 G C -0.375 174.493 174.900 -0.053 0.000 1.349 303 G CA -0.483 44.558 45.100 -0.099 0.000 1.038 303 G HN 0.185 nan 8.290 nan 0.000 0.518 304 V N 0.509 120.409 119.914 -0.023 0.000 2.530 304 V HA 0.383 4.503 4.120 -0.000 0.000 0.282 304 V C 0.277 176.361 176.094 -0.017 0.000 1.048 304 V CA -0.019 62.274 62.300 -0.012 0.000 0.997 304 V CB 0.823 32.647 31.823 0.000 0.000 0.987 304 V HN 0.608 nan 8.190 nan 0.000 0.477 305 R N 4.564 125.055 120.500 -0.016 0.000 2.575 305 R HA 0.499 4.839 4.340 -0.000 0.000 0.293 305 R C -1.009 175.285 176.300 -0.010 0.000 0.983 305 R CA -0.819 55.272 56.100 -0.016 0.000 0.887 305 R CB 1.926 32.213 30.300 -0.021 0.000 1.184 305 R HN 0.582 nan 8.270 nan 0.000 0.445 306 L N 4.996 126.214 121.223 -0.008 0.000 2.391 306 L HA 0.097 4.437 4.340 -0.000 0.000 0.249 306 L C 0.285 177.151 176.870 -0.006 0.000 1.308 306 L CA 0.306 55.143 54.840 -0.005 0.000 1.209 306 L CB -0.836 41.221 42.059 -0.003 0.000 1.401 306 L HN 0.643 nan 8.230 nan 0.000 0.416 307 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 307 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 307 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 307 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 307 Q HN 0.000 nan 8.270 nan 0.000 0.481