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 1yfk_1_A DATA FIRST_RESID 3 DATA SEQUENCE AYKLVLIRHG ESAWNLENRF SGWYDADLSP AGHEEAKRGG QALRDAGYEF DATA SEQUENCE DICFTSVQKR AIRTLWTVLD AIDQMWLPVV RTWRLNERHY GGLTGLNKAE DATA SEQUENCE TAAKHGEAQV KIWRRSYDVP PPPMEPDHPF YSNISKDRRY ADLTEDQLPS DATA SEQUENCE CESLKDTIAR ALPFWNEEIV PQIKEGKRVL IAAHGNSLRG IVKHLEGLSE DATA SEQUENCE EAIMELNLPT GIPIVYELDK NLKPIKPMQF LGDEETVRKA MEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.531 177.584 -0.088 0.000 1.274 3 A CA 0.000 51.943 52.037 -0.156 0.000 0.836 3 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 4 Y N 1.215 121.557 120.300 0.069 0.000 2.301 4 Y HA 0.547 5.097 4.550 -0.000 0.000 0.328 4 Y C 0.882 176.856 175.900 0.124 0.000 1.242 4 Y CA -0.144 58.007 58.100 0.086 0.000 1.323 4 Y CB 1.055 39.567 38.460 0.087 0.000 1.266 4 Y HN 0.544 nan 8.280 nan 0.000 0.527 5 K N 2.846 123.442 120.400 0.326 0.000 2.450 5 K HA 0.432 4.752 4.320 -0.000 0.000 0.257 5 K C -1.691 175.114 176.600 0.343 0.000 0.953 5 K CA -0.846 55.621 56.287 0.300 0.000 0.844 5 K CB 1.571 34.213 32.500 0.237 0.000 1.103 5 K HN 0.454 nan 8.250 nan 0.000 0.429 6 L N 3.722 125.166 121.223 0.368 0.000 2.329 6 L HA 0.525 4.865 4.340 -0.000 0.000 0.279 6 L C -1.297 175.806 176.870 0.388 0.000 1.014 6 L CA -0.630 54.430 54.840 0.367 0.000 0.814 6 L CB 1.924 44.190 42.059 0.344 0.000 1.257 6 L HN 0.278 nan 8.230 nan 0.000 0.424 7 V N 5.848 125.963 119.914 0.336 0.000 2.588 7 V HA 0.540 4.660 4.120 -0.000 0.000 0.304 7 V C -0.240 175.931 176.094 0.128 0.000 1.042 7 V CA -0.578 61.869 62.300 0.246 0.000 0.877 7 V CB 1.685 33.675 31.823 0.279 0.000 0.996 7 V HN 0.662 nan 8.190 nan 0.000 0.425 8 L N 5.061 126.362 121.223 0.130 0.000 2.333 8 L HA 0.729 5.069 4.340 -0.000 0.000 0.269 8 L C -0.725 176.153 176.870 0.014 0.000 1.010 8 L CA -0.723 54.165 54.840 0.080 0.000 0.818 8 L CB 2.396 44.536 42.059 0.136 0.000 1.306 8 L HN 0.554 nan 8.230 nan 0.000 0.430 9 I N 1.952 122.502 120.570 -0.033 0.000 2.611 9 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 9 I C -0.751 175.304 176.117 -0.103 0.000 1.184 9 I CA -0.408 60.849 61.300 -0.072 0.000 1.054 9 I CB 1.742 39.690 38.000 -0.087 0.000 1.257 9 I HN 0.676 nan 8.210 nan 0.000 0.435 10 R N 5.680 126.102 120.500 -0.131 0.000 2.390 10 R HA 0.327 4.666 4.340 -0.000 0.000 0.291 10 R C -0.586 175.581 176.300 -0.221 0.000 1.070 10 R CA -0.364 55.609 56.100 -0.211 0.000 1.014 10 R CB 0.619 30.791 30.300 -0.214 0.000 1.007 10 R HN 0.720 nan 8.270 nan 0.000 0.466 11 H N 1.378 120.343 119.070 -0.175 0.000 2.757 11 H HA 0.346 4.902 4.556 0.000 0.000 0.370 11 H C 0.451 175.716 175.328 -0.106 0.000 1.172 11 H CA -0.137 55.812 56.048 -0.166 0.000 1.426 11 H CB 0.593 30.219 29.762 -0.227 0.000 1.438 11 H HN 0.712 nan 8.280 nan 0.000 0.612 12 G N 0.371 109.241 108.800 0.117 0.000 2.510 12 G HA2 0.126 4.086 3.960 -0.000 0.000 0.280 12 G HA3 0.126 4.086 3.960 -0.000 0.000 0.280 12 G C -0.608 174.389 174.900 0.162 0.000 1.386 12 G CA -0.735 44.413 45.100 0.079 0.000 1.047 12 G HN 0.942 nan 8.290 nan 0.000 0.527 13 E N -0.443 119.808 120.200 0.084 0.000 2.652 13 E HA 0.138 4.488 4.350 -0.000 0.000 0.255 13 E C 0.602 177.244 176.600 0.071 0.000 0.952 13 E CA 0.129 56.577 56.400 0.080 0.000 0.947 13 E CB 0.210 29.939 29.700 0.049 0.000 0.912 13 E HN 0.450 nan 8.360 nan 0.000 0.489 14 S N 3.110 118.856 115.700 0.076 0.000 2.745 14 S HA 0.570 5.040 4.470 -0.000 0.000 0.292 14 S C 0.979 175.628 174.600 0.081 0.000 1.133 14 S CA -0.314 57.907 58.200 0.035 0.000 0.998 14 S CB 1.637 64.835 63.200 -0.002 0.000 1.087 14 S HN 0.620 nan 8.310 nan 0.000 0.551 15 A N -0.189 122.682 122.820 0.085 0.000 1.972 15 A HA 0.011 4.330 4.320 -0.000 0.000 0.219 15 A C 1.530 179.306 177.584 0.320 0.000 1.169 15 A CA 1.004 53.141 52.037 0.166 0.000 0.635 15 A CB -1.001 18.094 19.000 0.158 0.000 0.810 15 A HN 0.882 nan 8.150 nan 0.000 0.446 16 W N 0.280 121.589 121.300 0.015 0.000 3.003 16 W HA 0.129 4.789 4.660 -0.000 0.000 0.257 16 W C 1.889 178.380 176.519 -0.047 0.000 1.308 16 W CA -0.143 57.192 57.345 -0.015 0.000 1.529 16 W CB -0.522 28.933 29.460 -0.008 0.000 1.115 16 W HN 0.350 nan 8.180 nan 0.000 0.659 17 N N 0.730 119.540 118.700 0.183 0.000 2.106 17 N HA -0.085 4.655 4.740 -0.000 0.000 0.188 17 N C 1.790 177.318 175.510 0.029 0.000 1.029 17 N CA 1.594 54.690 53.050 0.077 0.000 0.848 17 N CB -0.648 37.887 38.487 0.079 0.000 1.007 17 N HN 0.239 nan 8.380 nan 0.000 0.423 18 L N -1.201 120.050 121.223 0.047 0.000 2.627 18 L HA 0.269 4.609 4.340 -0.000 0.000 0.233 18 L C 0.817 177.685 176.870 -0.004 0.000 1.144 18 L CA 0.807 55.658 54.840 0.018 0.000 0.892 18 L CB -0.035 42.041 42.059 0.028 0.000 1.039 18 L HN -0.064 nan 8.230 nan 0.000 0.442 19 E N 0.533 120.723 120.200 -0.017 0.000 2.526 19 E HA -0.007 4.343 4.350 -0.000 0.000 0.208 19 E C -0.072 176.437 176.600 -0.152 0.000 0.997 19 E CA -0.293 56.054 56.400 -0.087 0.000 0.961 19 E CB 0.313 29.933 29.700 -0.134 0.000 1.030 19 E HN 0.529 nan 8.360 nan 0.000 0.483 20 N N 2.056 120.682 118.700 -0.124 0.000 2.716 20 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 20 N C -1.157 174.170 175.510 -0.306 0.000 1.033 20 N CA 0.690 53.628 53.050 -0.186 0.000 0.727 20 N CB -0.546 37.845 38.487 -0.160 0.000 0.950 20 N HN 0.134 nan 8.380 nan 0.000 0.541 21 R N -0.307 120.012 120.500 -0.302 0.000 2.720 21 R HA 0.390 4.730 4.340 -0.000 0.000 0.272 21 R C -0.209 175.923 176.300 -0.281 0.000 0.991 21 R CA -0.761 55.106 56.100 -0.389 0.000 1.010 21 R CB 0.629 30.532 30.300 -0.661 0.000 1.141 21 R HN 0.057 nan 8.270 nan 0.000 0.494 22 F N 0.328 120.181 119.950 -0.161 0.000 2.467 22 F HA 0.070 4.597 4.527 -0.000 0.000 0.362 22 F C 1.433 177.262 175.800 0.049 0.000 1.090 22 F CA 0.280 58.133 58.000 -0.244 0.000 1.202 22 F CB 1.176 39.903 39.000 -0.455 0.000 1.113 22 F HN 0.499 nan 8.300 nan 0.000 0.541 23 S N 1.648 117.485 115.700 0.228 0.000 2.384 23 S HA 0.271 4.741 4.470 -0.000 0.000 0.217 23 S C 1.758 176.473 174.600 0.192 0.000 1.041 23 S CA 0.399 58.770 58.200 0.285 0.000 0.948 23 S CB -0.523 62.786 63.200 0.182 0.000 0.872 23 S HN 1.099 nan 8.310 nan 0.000 0.512 24 G N 1.376 110.307 108.800 0.219 0.000 2.634 24 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.318 24 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.318 24 G C 0.365 175.407 174.900 0.237 0.000 1.207 24 G CA 0.730 46.011 45.100 0.301 0.000 0.987 24 G HN 0.472 nan 8.290 nan 0.000 0.547 25 W N 0.843 122.000 121.300 -0.238 0.000 3.256 25 W HA 0.479 5.139 4.660 0.000 0.000 0.269 25 W C 0.958 177.339 176.519 -0.230 0.000 1.310 25 W CA -0.348 56.827 57.345 -0.282 0.000 1.673 25 W CB -0.783 28.399 29.460 -0.464 0.000 1.115 25 W HN 0.434 nan 8.180 nan 0.000 0.686 26 Y N 2.075 122.282 120.300 -0.156 0.000 2.526 26 Y HA -0.012 4.538 4.550 -0.000 0.000 0.330 26 Y C 0.850 176.510 175.900 -0.400 0.000 1.156 26 Y CA -0.019 57.860 58.100 -0.369 0.000 1.419 26 Y CB 0.409 38.403 38.460 -0.777 0.000 1.250 26 Y HN -0.211 nan 8.280 nan 0.000 0.540 27 D N 5.385 125.086 120.400 -1.165 0.000 2.885 27 D HA 0.193 4.833 4.640 -0.000 0.000 0.234 27 D C -0.351 175.353 176.300 -0.993 0.000 1.129 27 D CA 0.193 53.667 54.000 -0.877 0.000 0.991 27 D CB -0.880 39.552 40.800 -0.612 0.000 1.137 27 D HN 0.669 nan 8.370 nan 0.000 0.459 28 A N 1.412 123.684 122.820 -0.913 0.000 2.462 28 A HA 0.231 4.551 4.320 -0.000 0.000 0.243 28 A C 0.546 177.906 177.584 -0.373 0.000 1.076 28 A CA -0.362 51.316 52.037 -0.598 0.000 0.773 28 A CB 0.486 19.209 19.000 -0.462 0.000 1.010 28 A HN 0.353 nan 8.150 nan 0.000 0.493 29 D N 0.918 121.165 120.400 -0.254 0.000 2.388 29 D HA 0.429 5.069 4.640 -0.000 0.000 0.254 29 D C 0.130 176.356 176.300 -0.125 0.000 1.111 29 D CA -0.352 53.534 54.000 -0.191 0.000 0.993 29 D CB 0.708 41.428 40.800 -0.133 0.000 1.118 29 D HN 0.436 nan 8.370 nan 0.000 0.502 30 L N 1.180 122.341 121.223 -0.104 0.000 2.461 30 L HA 0.087 4.427 4.340 -0.000 0.000 0.272 30 L C 1.143 178.020 176.870 0.011 0.000 1.197 30 L CA -0.188 54.626 54.840 -0.043 0.000 0.836 30 L CB 0.659 42.709 42.059 -0.015 0.000 1.105 30 L HN 0.415 nan 8.230 nan 0.000 0.477 31 S N 1.853 117.573 115.700 0.032 0.000 2.645 31 S HA 0.320 4.790 4.470 -0.000 0.000 0.266 31 S C -1.934 172.699 174.600 0.055 0.000 1.258 31 S CA -1.201 57.024 58.200 0.042 0.000 0.990 31 S CB 1.241 64.469 63.200 0.046 0.000 0.967 31 S HN 0.393 nan 8.310 nan 0.000 0.556 32 P HA 0.010 nan 4.420 nan 0.000 0.216 32 P C 1.449 178.792 177.300 0.071 0.000 1.150 32 P CA 1.773 64.896 63.100 0.037 0.000 0.837 32 P CB -0.210 31.493 31.700 0.006 0.000 0.786 33 A N -0.329 122.523 122.820 0.054 0.000 1.930 33 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 33 A C 2.437 180.055 177.584 0.057 0.000 1.175 33 A CA 1.831 53.898 52.037 0.049 0.000 0.627 33 A CB -1.773 17.247 19.000 0.033 0.000 0.815 33 A HN 0.266 nan 8.150 nan 0.000 0.443 34 G N -1.406 107.430 108.800 0.061 0.000 2.418 34 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 34 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 34 G C 1.639 176.572 174.900 0.054 0.000 1.158 34 G CA 1.185 46.315 45.100 0.051 0.000 0.771 34 G HN 0.675 nan 8.290 nan 0.000 0.545 35 H N 0.819 119.885 119.070 -0.006 0.000 2.326 35 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 35 H C 2.480 177.810 175.328 0.002 0.000 1.081 35 H CA 1.924 57.969 56.048 -0.005 0.000 1.334 35 H CB -0.059 29.703 29.762 -0.001 0.000 1.385 35 H HN 0.362 nan 8.280 nan 0.000 0.504 36 E N 1.082 121.408 120.200 0.210 0.000 2.118 36 E HA -0.168 4.181 4.350 -0.000 0.000 0.195 36 E C 2.301 178.925 176.600 0.040 0.000 0.992 36 E CA 1.522 58.004 56.400 0.137 0.000 0.804 36 E CB -0.292 29.467 29.700 0.098 0.000 0.741 36 E HN 0.628 nan 8.360 nan 0.000 0.458 37 E N -0.839 119.372 120.200 0.019 0.000 2.160 37 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 37 E C 1.794 178.369 176.600 -0.042 0.000 0.991 37 E CA 1.078 57.471 56.400 -0.012 0.000 0.810 37 E CB -0.184 29.509 29.700 -0.011 0.000 0.742 37 E HN 0.354 nan 8.360 nan 0.000 0.466 38 A N 1.060 123.835 122.820 -0.076 0.000 1.897 38 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 38 A C 2.042 179.572 177.584 -0.090 0.000 1.181 38 A CA 1.409 53.382 52.037 -0.106 0.000 0.620 38 A CB -0.357 18.538 19.000 -0.175 0.000 0.821 38 A HN 0.149 nan 8.150 nan 0.000 0.443 39 K N -0.303 120.042 120.400 -0.091 0.000 2.020 39 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 39 K C 2.520 179.113 176.600 -0.011 0.000 1.050 39 K CA 2.161 58.426 56.287 -0.037 0.000 0.929 39 K CB -0.347 32.163 32.500 0.017 0.000 0.714 39 K HN 0.377 nan 8.250 nan 0.000 0.443 40 R N 0.429 120.925 120.500 -0.007 0.000 2.091 40 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 40 R C 2.491 178.784 176.300 -0.011 0.000 1.136 40 R CA 2.123 58.221 56.100 -0.003 0.000 0.959 40 R CB -2.088 28.210 30.300 -0.004 0.000 0.856 40 R HN 0.598 nan 8.270 nan 0.000 0.437 41 G N 0.062 108.846 108.800 -0.027 0.000 2.418 41 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.217 41 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.217 41 G C 1.976 176.865 174.900 -0.018 0.000 1.158 41 G CA 1.093 46.172 45.100 -0.034 0.000 0.771 41 G HN 0.770 nan 8.290 nan 0.000 0.545 42 G N 0.466 109.259 108.800 -0.012 0.000 2.446 42 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.217 42 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.217 42 G C 1.807 176.725 174.900 0.031 0.000 1.168 42 G CA 1.090 46.199 45.100 0.014 0.000 0.771 42 G HN 0.528 nan 8.290 nan 0.000 0.551 43 Q N 0.366 120.180 119.800 0.024 0.000 2.170 43 Q HA 0.001 4.341 4.340 -0.000 0.000 0.203 43 Q C 2.974 178.994 176.000 0.034 0.000 0.976 43 Q CA 1.071 56.893 55.803 0.032 0.000 0.858 43 Q CB -0.308 28.446 28.738 0.027 0.000 0.907 43 Q HN 0.479 nan 8.270 nan 0.000 0.433 44 A N 1.338 124.170 122.820 0.021 0.000 1.908 44 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 44 A C 2.116 179.716 177.584 0.026 0.000 1.181 44 A CA 1.217 53.265 52.037 0.018 0.000 0.627 44 A CB -0.706 18.292 19.000 -0.003 0.000 0.818 44 A HN 0.288 nan 8.150 nan 0.000 0.445 45 L N -1.200 120.035 121.223 0.020 0.000 2.093 45 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 45 L C 2.806 179.749 176.870 0.121 0.000 1.085 45 L CA 1.604 56.469 54.840 0.043 0.000 0.755 45 L CB -0.434 41.677 42.059 0.087 0.000 0.904 45 L HN 0.471 nan 8.230 nan 0.000 0.435 46 R N 0.310 120.865 120.500 0.092 0.000 2.080 46 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 46 R C 1.849 178.199 176.300 0.082 0.000 1.137 46 R CA 2.109 58.261 56.100 0.085 0.000 0.943 46 R CB -0.243 30.097 30.300 0.066 0.000 0.846 46 R HN 0.341 nan 8.270 nan 0.000 0.431 47 D N 0.364 120.808 120.400 0.073 0.000 2.117 47 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 47 D C 1.654 178.007 176.300 0.088 0.000 0.987 47 D CA 1.542 55.582 54.000 0.067 0.000 0.829 47 D CB -0.283 40.550 40.800 0.054 0.000 0.961 47 D HN 0.407 nan 8.370 nan 0.000 0.460 48 A N 0.008 122.909 122.820 0.136 0.000 2.172 48 A HA 0.246 4.565 4.320 -0.000 0.000 0.216 48 A C 1.854 179.547 177.584 0.183 0.000 1.154 48 A CA 1.490 53.653 52.037 0.210 0.000 0.701 48 A CB -0.440 18.780 19.000 0.366 0.000 0.789 48 A HN 0.316 nan 8.150 nan 0.000 0.465 49 G N -2.705 106.180 108.800 0.142 0.000 2.147 49 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 49 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 49 G C -0.068 174.825 174.900 -0.011 0.000 1.005 49 G CA 0.219 45.349 45.100 0.048 0.000 0.713 49 G HN 0.405 nan 8.290 nan 0.000 0.515 50 Y N 1.432 121.669 120.300 -0.105 0.000 2.411 50 Y HA 0.445 4.995 4.550 -0.000 0.000 0.333 50 Y C 1.117 176.778 175.900 -0.398 0.000 1.186 50 Y CA 0.381 58.322 58.100 -0.265 0.000 1.381 50 Y CB 0.679 38.972 38.460 -0.278 0.000 1.273 50 Y HN 0.538 nan 8.280 nan 0.000 0.546 51 E N 2.312 122.228 120.200 -0.472 0.000 2.331 51 E HA 0.586 4.936 4.350 -0.000 0.000 0.275 51 E C -1.841 174.395 176.600 -0.606 0.000 0.895 51 E CA -0.765 55.387 56.400 -0.412 0.000 0.753 51 E CB 1.766 31.391 29.700 -0.125 0.000 1.216 51 E HN 0.348 nan 8.360 nan 0.000 0.434 52 F N 0.576 120.538 119.950 0.021 0.000 2.613 52 F HA 0.398 4.924 4.527 -0.000 0.000 0.342 52 F C 0.919 176.684 175.800 -0.059 0.000 1.066 52 F CA -0.730 57.270 58.000 0.000 0.000 1.002 52 F CB 1.323 40.315 39.000 -0.015 0.000 1.319 52 F HN 0.419 nan 8.300 nan 0.000 0.495 53 D N -0.119 120.386 120.400 0.174 0.000 2.469 53 D HA 0.267 4.907 4.640 -0.000 0.000 0.240 53 D C -0.272 176.021 176.300 -0.011 0.000 1.087 53 D CA 0.784 54.825 54.000 0.070 0.000 0.876 53 D CB 1.882 42.740 40.800 0.097 0.000 1.160 53 D HN 0.302 nan 8.370 nan 0.000 0.497 54 I N 0.176 120.732 120.570 -0.023 0.000 3.004 54 I HA 0.319 4.489 4.170 -0.000 0.000 0.305 54 I C -1.782 174.193 176.117 -0.237 0.000 1.312 54 I CA -0.519 60.681 61.300 -0.166 0.000 0.992 54 I CB 2.292 40.174 38.000 -0.197 0.000 1.282 54 I HN -0.122 nan 8.210 nan 0.000 0.449 55 C N 4.425 123.487 119.300 -0.397 0.000 2.712 55 C HA 0.712 5.172 4.460 -0.000 0.000 0.308 55 C C -0.957 173.721 174.990 -0.519 0.000 1.201 55 C CA -0.664 58.149 59.018 -0.342 0.000 1.554 55 C CB 1.374 28.978 27.740 -0.227 0.000 2.117 55 C HN 0.527 nan 8.230 nan 0.000 0.480 56 F N 0.562 120.503 119.950 -0.014 0.000 2.563 56 F HA 0.773 5.300 4.527 0.000 0.000 0.316 56 F C 0.477 176.258 175.800 -0.031 0.000 1.076 56 F CA -0.263 57.757 58.000 0.033 0.000 0.921 56 F CB 2.290 41.375 39.000 0.141 0.000 1.209 56 F HN 0.615 nan 8.300 nan 0.000 0.462 57 T N -0.109 114.516 114.554 0.119 0.000 2.739 57 T HA 0.494 4.844 4.350 -0.000 0.000 0.303 57 T C -0.439 174.222 174.700 -0.065 0.000 1.389 57 T CA -0.360 61.735 62.100 -0.008 0.000 1.001 57 T CB 1.064 69.889 68.868 -0.071 0.000 1.436 57 T HN 0.770 nan 8.240 nan 0.000 0.500 58 S N 0.160 115.812 115.700 -0.079 0.000 2.481 58 S HA 0.442 4.912 4.470 -0.000 0.000 0.267 58 S C 1.124 175.656 174.600 -0.112 0.000 1.174 58 S CA 0.375 58.518 58.200 -0.094 0.000 1.027 58 S CB 0.048 63.256 63.200 0.013 0.000 1.117 58 S HN 1.363 nan 8.310 nan 0.000 0.495 59 V N -2.177 117.662 119.914 -0.126 0.000 3.085 59 V HA 0.438 4.557 4.120 -0.000 0.000 0.345 59 V C -0.280 175.691 176.094 -0.205 0.000 1.397 59 V CA -0.480 61.725 62.300 -0.158 0.000 1.165 59 V CB -1.154 30.577 31.823 -0.153 0.000 1.153 59 V HN 0.648 nan 8.190 nan 0.000 0.495 60 Q N 0.765 120.457 119.800 -0.179 0.000 2.307 60 Q HA 0.456 4.796 4.340 -0.000 0.000 0.262 60 Q C 0.439 176.283 176.000 -0.259 0.000 0.961 60 Q CA -0.545 55.132 55.803 -0.211 0.000 0.882 60 Q CB 2.507 31.160 28.738 -0.143 0.000 1.264 60 Q HN 0.317 nan 8.270 nan 0.000 0.446 61 K N 1.934 122.146 120.400 -0.312 0.000 2.049 61 K HA -0.337 3.983 4.320 -0.000 0.000 0.219 61 K C 1.884 178.269 176.600 -0.359 0.000 1.056 61 K CA 2.425 58.503 56.287 -0.349 0.000 0.946 61 K CB -0.186 32.125 32.500 -0.315 0.000 0.723 61 K HN 0.610 nan 8.250 nan 0.000 0.453 62 R N 0.542 120.829 120.500 -0.355 0.000 2.127 62 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 62 R C 2.172 178.215 176.300 -0.428 0.000 1.134 62 R CA 1.595 57.444 56.100 -0.418 0.000 0.975 62 R CB -0.405 29.537 30.300 -0.597 0.000 0.865 62 R HN 0.192 nan 8.270 nan 0.000 0.447 63 A N 1.573 124.154 122.820 -0.399 0.000 1.878 63 A HA 0.096 4.416 4.320 -0.000 0.000 0.213 63 A C 2.256 179.654 177.584 -0.310 0.000 1.192 63 A CA 0.755 52.589 52.037 -0.338 0.000 0.619 63 A CB -0.250 18.532 19.000 -0.364 0.000 0.837 63 A HN 0.260 nan 8.150 nan 0.000 0.446 64 I N -0.786 119.557 120.570 -0.378 0.000 2.179 64 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 64 I C 2.704 178.394 176.117 -0.711 0.000 1.088 64 I CA 1.662 62.640 61.300 -0.536 0.000 1.357 64 I CB -0.336 37.279 38.000 -0.641 0.000 1.051 64 I HN 0.339 nan 8.210 nan 0.000 0.409 65 R N 0.562 120.685 120.500 -0.628 0.000 2.105 65 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 65 R C 2.228 178.384 176.300 -0.241 0.000 1.135 65 R CA 2.060 57.891 56.100 -0.448 0.000 0.967 65 R CB -0.247 29.896 30.300 -0.261 0.000 0.861 65 R HN 0.313 nan 8.270 nan 0.000 0.442 66 T N 1.481 115.893 114.554 -0.236 0.000 2.746 66 T HA -0.141 4.208 4.350 -0.000 0.000 0.267 66 T C 1.710 176.338 174.700 -0.120 0.000 1.039 66 T CA 1.097 63.098 62.100 -0.165 0.000 1.142 66 T CB -0.144 68.644 68.868 -0.133 0.000 0.866 66 T HN 0.217 nan 8.240 nan 0.000 0.444 67 L N -0.617 120.524 121.223 -0.138 0.000 2.017 67 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 67 L C 2.420 179.354 176.870 0.108 0.000 1.073 67 L CA 1.649 56.457 54.840 -0.053 0.000 0.745 67 L CB -0.320 41.699 42.059 -0.066 0.000 0.894 67 L HN 0.376 nan 8.230 nan 0.000 0.432 68 W N 0.328 121.568 121.300 -0.101 0.000 2.333 68 W HA -0.156 4.504 4.660 -0.000 0.000 0.316 68 W C 2.701 179.170 176.519 -0.082 0.000 1.215 68 W CA 1.533 58.830 57.345 -0.080 0.000 1.278 68 W CB -1.664 27.761 29.460 -0.059 0.000 1.154 68 W HN 0.141 nan 8.180 nan 0.000 0.486 69 T N 0.716 115.344 114.554 0.122 0.000 2.737 69 T HA -0.165 4.184 4.350 -0.000 0.000 0.269 69 T C 1.978 176.672 174.700 -0.010 0.000 1.040 69 T CA 1.861 63.951 62.100 -0.018 0.000 1.142 69 T CB -0.644 68.079 68.868 -0.243 0.000 0.861 69 T HN -0.098 nan 8.240 nan 0.000 0.456 70 V N 1.274 121.183 119.914 -0.008 0.000 2.323 70 V HA -0.058 4.062 4.120 -0.000 0.000 0.244 70 V C 2.493 178.603 176.094 0.026 0.000 1.041 70 V CA 1.283 63.582 62.300 -0.001 0.000 1.025 70 V CB -0.640 31.169 31.823 -0.024 0.000 0.656 70 V HN 0.441 nan 8.190 nan 0.000 0.451 71 L N 0.138 121.375 121.223 0.023 0.000 2.042 71 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 71 L C 2.482 179.359 176.870 0.011 0.000 1.076 71 L CA 1.979 56.821 54.840 0.004 0.000 0.749 71 L CB -0.754 41.289 42.059 -0.026 0.000 0.893 71 L HN 0.414 nan 8.230 nan 0.000 0.432 72 D N 0.248 120.660 120.400 0.021 0.000 2.097 72 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 72 D C 2.153 178.475 176.300 0.037 0.000 0.989 72 D CA 1.575 55.590 54.000 0.024 0.000 0.827 72 D CB 0.170 40.990 40.800 0.033 0.000 0.966 72 D HN 0.243 nan 8.370 nan 0.000 0.456 73 A N 0.830 123.672 122.820 0.038 0.000 1.933 73 A HA -0.112 4.207 4.320 -0.000 0.000 0.218 73 A C 2.331 179.948 177.584 0.055 0.000 1.175 73 A CA 1.602 53.664 52.037 0.043 0.000 0.628 73 A CB -0.820 18.200 19.000 0.034 0.000 0.814 73 A HN 0.544 nan 8.150 nan 0.000 0.444 74 I N -4.727 115.882 120.570 0.066 0.000 3.861 74 I HA 0.208 4.378 4.170 -0.000 0.000 0.329 74 I C 0.172 176.338 176.117 0.081 0.000 1.321 74 I CA 0.430 61.780 61.300 0.084 0.000 1.126 74 I CB -0.091 37.983 38.000 0.124 0.000 1.018 74 I HN 0.132 nan 8.210 nan 0.000 0.407 75 D N 3.024 123.468 120.400 0.072 0.000 2.697 75 D HA -0.246 4.394 4.640 -0.000 0.000 0.235 75 D C 0.036 176.410 176.300 0.125 0.000 1.167 75 D CA 1.013 55.071 54.000 0.096 0.000 0.656 75 D CB -0.911 39.955 40.800 0.110 0.000 1.025 75 D HN 0.782 nan 8.370 nan 0.000 0.419 76 Q N -0.256 119.547 119.800 0.006 0.000 2.366 76 Q HA 0.284 4.624 4.340 -0.000 0.000 0.356 76 Q C 1.444 177.223 176.000 -0.369 0.000 0.866 76 Q CA -0.269 55.381 55.803 -0.256 0.000 1.109 76 Q CB 0.460 29.042 28.738 -0.260 0.000 1.361 76 Q HN 0.372 nan 8.270 nan 0.000 0.404 77 M N 0.048 119.570 119.600 -0.129 0.000 2.476 77 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 77 M C 1.413 177.663 176.300 -0.083 0.000 1.079 77 M CA 1.175 56.411 55.300 -0.105 0.000 1.104 77 M CB -0.067 32.504 32.600 -0.047 0.000 1.409 77 M HN 0.538 nan 8.290 nan 0.000 0.467 78 W N 0.505 121.792 121.300 -0.021 0.000 2.800 78 W HA 0.173 4.833 4.660 -0.001 0.000 0.249 78 W C 0.134 176.645 176.519 -0.013 0.000 1.294 78 W CA -0.155 57.176 57.345 -0.023 0.000 1.402 78 W CB -1.058 28.394 29.460 -0.015 0.000 1.126 78 W HN 0.045 nan 8.180 nan 0.000 0.652 79 L N 2.792 123.663 121.223 -0.587 0.000 2.506 79 L HA 0.054 4.393 4.340 -0.000 0.000 0.281 79 L C -1.681 175.082 176.870 -0.178 0.000 1.228 79 L CA -1.354 53.183 54.840 -0.505 0.000 0.850 79 L CB -0.316 41.421 42.059 -0.537 0.000 1.110 79 L HN -0.407 nan 8.230 nan 0.000 0.496 80 P HA 0.146 nan 4.420 nan 0.000 0.276 80 P C -1.112 176.093 177.300 -0.158 0.000 1.235 80 P CA -0.145 62.902 63.100 -0.088 0.000 0.772 80 P CB 1.000 32.658 31.700 -0.069 0.000 0.871 81 V N 4.428 124.270 119.914 -0.119 0.000 2.604 81 V HA 0.416 4.536 4.120 -0.000 0.000 0.305 81 V C -0.119 175.906 176.094 -0.116 0.000 1.043 81 V CA -0.654 61.567 62.300 -0.131 0.000 0.888 81 V CB 2.340 34.147 31.823 -0.027 0.000 0.995 81 V HN 0.193 nan 8.190 nan 0.000 0.429 82 V N 5.296 125.107 119.914 -0.171 0.000 2.444 82 V HA 0.555 4.674 4.120 -0.000 0.000 0.294 82 V C -0.154 175.980 176.094 0.068 0.000 1.022 82 V CA -0.785 61.498 62.300 -0.028 0.000 0.850 82 V CB 1.877 33.705 31.823 0.007 0.000 0.992 82 V HN 0.865 nan 8.190 nan 0.000 0.426 83 R N 2.093 122.626 120.500 0.054 0.000 2.532 83 R HA 0.814 5.154 4.340 -0.000 0.000 0.295 83 R C -0.413 175.862 176.300 -0.041 0.000 0.968 83 R CA -0.469 55.629 56.100 -0.003 0.000 0.916 83 R CB 2.047 32.333 30.300 -0.023 0.000 1.124 83 R HN 0.698 nan 8.270 nan 0.000 0.463 84 T N 1.542 115.988 114.554 -0.179 0.000 3.041 84 T HA 0.159 4.509 4.350 -0.000 0.000 0.321 84 T C 0.292 174.807 174.700 -0.308 0.000 1.184 84 T CA -0.854 61.058 62.100 -0.313 0.000 1.050 84 T CB 0.682 69.034 68.868 -0.860 0.000 1.159 84 T HN 0.812 nan 8.240 nan 0.000 0.469 85 W N 5.053 126.241 121.300 -0.186 0.000 2.525 85 W HA 0.005 4.665 4.660 -0.001 0.000 0.259 85 W C 0.962 177.363 176.519 -0.197 0.000 1.253 85 W CA 0.121 57.352 57.345 -0.190 0.000 1.262 85 W CB -0.576 28.857 29.460 -0.046 0.000 1.122 85 W HN 0.671 nan 8.180 nan 0.000 0.607 86 R N 0.871 120.690 120.500 -1.135 0.000 2.285 86 R HA 0.028 4.367 4.340 -0.000 0.000 0.213 86 R C 1.925 177.922 176.300 -0.504 0.000 1.068 86 R CA 0.786 56.259 56.100 -1.046 0.000 1.004 86 R CB -0.218 29.457 30.300 -1.041 0.000 0.873 86 R HN 0.293 nan 8.270 nan 0.000 0.467 87 L N 0.231 121.207 121.223 -0.413 0.000 2.640 87 L HA 0.117 4.456 4.340 -0.000 0.000 0.230 87 L C -0.025 176.823 176.870 -0.036 0.000 1.123 87 L CA -0.417 54.308 54.840 -0.192 0.000 0.900 87 L CB -0.021 41.924 42.059 -0.189 0.000 1.146 87 L HN 0.044 nan 8.230 nan 0.000 0.484 88 N N 1.056 119.672 118.700 -0.140 0.000 2.307 88 N HA -0.059 4.681 4.740 -0.000 0.000 0.230 88 N C 0.316 175.666 175.510 -0.268 0.000 1.297 88 N CA 0.184 53.059 53.050 -0.293 0.000 0.884 88 N CB 0.330 38.472 38.487 -0.576 0.000 1.115 88 N HN 0.040 nan 8.380 nan 0.000 0.436 89 E N 0.441 120.233 120.200 -0.680 0.000 2.410 89 E HA -0.000 4.350 4.350 -0.000 0.000 0.255 89 E C -0.245 176.454 176.600 0.166 0.000 1.194 89 E CA -0.317 55.905 56.400 -0.297 0.000 0.955 89 E CB 0.501 30.009 29.700 -0.319 0.000 0.988 89 E HN 0.427 nan 8.360 nan 0.000 0.461 90 R N 1.775 122.396 120.500 0.203 0.000 2.537 90 R HA 0.033 4.373 4.340 -0.000 0.000 0.280 90 R C -0.529 175.924 176.300 0.255 0.000 1.058 90 R CA -0.127 56.096 56.100 0.203 0.000 1.057 90 R CB 0.209 30.545 30.300 0.060 0.000 0.973 90 R HN 0.739 nan 8.270 nan 0.000 0.438 91 H N 3.488 122.515 119.070 -0.071 0.000 2.944 91 H HA -0.001 4.555 4.556 -0.000 0.000 0.278 91 H C -0.407 174.775 175.328 -0.244 0.000 1.083 91 H CA -0.247 55.574 56.048 -0.379 0.000 1.479 91 H CB 0.385 29.552 29.762 -0.991 0.000 1.486 91 H HN 0.668 nan 8.280 nan 0.000 0.493 92 Y N 4.635 124.968 120.300 0.055 0.000 2.473 92 Y HA 0.044 4.593 4.550 -0.000 0.000 0.329 92 Y C 1.746 177.588 175.900 -0.097 0.000 1.207 92 Y CA 0.704 58.772 58.100 -0.053 0.000 1.266 92 Y CB -0.349 38.071 38.460 -0.066 0.000 1.091 92 Y HN 1.096 nan 8.280 nan 0.000 0.501 93 G N 0.606 109.497 108.800 0.151 0.000 2.632 93 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.322 93 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.322 93 G C 1.550 176.418 174.900 -0.053 0.000 1.326 93 G CA 0.261 45.303 45.100 -0.097 0.000 0.986 93 G HN 0.560 nan 8.290 nan 0.000 0.541 94 G N -0.501 108.251 108.800 -0.080 0.000 2.625 94 G HA2 0.193 4.153 3.960 -0.000 0.000 0.214 94 G HA3 0.193 4.153 3.960 -0.000 0.000 0.214 94 G C 1.698 176.675 174.900 0.128 0.000 1.132 94 G CA 1.129 46.289 45.100 0.100 0.000 0.782 94 G HN 0.626 nan 8.290 nan 0.000 0.538 95 L N 0.695 121.852 121.223 -0.109 0.000 2.492 95 L HA 0.073 4.413 4.340 -0.000 0.000 0.223 95 L C 1.130 177.995 176.870 -0.008 0.000 1.132 95 L CA -0.081 54.605 54.840 -0.257 0.000 0.850 95 L CB -0.528 41.068 42.059 -0.772 0.000 0.966 95 L HN -0.035 nan 8.230 nan 0.000 0.454 96 T N 0.601 115.243 114.554 0.148 0.000 2.905 96 T HA 0.185 4.535 4.350 -0.000 0.000 0.299 96 T C 1.288 176.182 174.700 0.323 0.000 1.024 96 T CA 1.041 63.278 62.100 0.228 0.000 1.151 96 T CB 0.809 69.746 68.868 0.117 0.000 0.987 96 T HN 0.603 nan 8.240 nan 0.000 0.535 97 G N 2.366 111.284 108.800 0.196 0.000 2.320 97 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 97 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 97 G C 0.262 175.074 174.900 -0.146 0.000 1.033 97 G CA 0.025 45.030 45.100 -0.159 0.000 0.620 97 G HN 0.677 nan 8.290 nan 0.000 0.517 98 L N 0.844 122.124 121.223 0.096 0.000 2.476 98 L HA 0.282 4.622 4.340 -0.000 0.000 0.264 98 L C 0.869 177.787 176.870 0.079 0.000 1.224 98 L CA -0.475 54.430 54.840 0.109 0.000 0.821 98 L CB 0.309 42.477 42.059 0.183 0.000 1.101 98 L HN 0.319 nan 8.230 nan 0.000 0.488 99 N N 0.842 119.552 118.700 0.016 0.000 2.422 99 N HA 0.072 4.812 4.740 -0.000 0.000 0.266 99 N C 0.495 175.978 175.510 -0.045 0.000 1.007 99 N CA -0.225 52.766 53.050 -0.099 0.000 0.941 99 N CB 1.344 39.777 38.487 -0.090 0.000 1.115 99 N HN 0.515 nan 8.380 nan 0.000 0.492 100 K N 2.488 122.680 120.400 -0.347 0.000 2.127 100 K HA -0.210 4.109 4.320 -0.000 0.000 0.208 100 K C 1.664 178.260 176.600 -0.007 0.000 1.047 100 K CA 1.926 58.017 56.287 -0.327 0.000 0.927 100 K CB -0.015 32.127 32.500 -0.597 0.000 0.716 100 K HN 0.637 nan 8.250 nan 0.000 0.450 101 A N 1.735 124.531 122.820 -0.039 0.000 1.855 101 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 101 A C 1.915 179.536 177.584 0.061 0.000 1.191 101 A CA 1.396 53.441 52.037 0.013 0.000 0.613 101 A CB -0.379 18.611 19.000 -0.017 0.000 0.829 101 A HN 0.309 nan 8.150 nan 0.000 0.442 102 E N -0.554 119.679 120.200 0.055 0.000 2.153 102 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 102 E C 1.917 178.609 176.600 0.153 0.000 0.988 102 E CA 1.493 57.941 56.400 0.080 0.000 0.811 102 E CB -0.415 29.318 29.700 0.055 0.000 0.746 102 E HN 0.581 nan 8.360 nan 0.000 0.466 103 T N 0.878 115.556 114.554 0.208 0.000 2.821 103 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 103 T C 1.993 176.898 174.700 0.342 0.000 1.046 103 T CA 1.150 63.433 62.100 0.305 0.000 1.139 103 T CB -0.093 68.988 68.868 0.355 0.000 0.871 103 T HN 0.262 nan 8.240 nan 0.000 0.454 104 A N 1.097 124.069 122.820 0.254 0.000 1.970 104 A HA 0.403 4.723 4.320 -0.000 0.000 0.216 104 A C 2.533 180.217 177.584 0.166 0.000 1.170 104 A CA 1.305 53.471 52.037 0.214 0.000 0.645 104 A CB -0.742 18.353 19.000 0.158 0.000 0.816 104 A HN 0.474 nan 8.150 nan 0.000 0.447 105 A N -0.609 122.292 122.820 0.136 0.000 2.014 105 A HA 0.200 4.520 4.320 -0.000 0.000 0.218 105 A C 2.240 179.874 177.584 0.084 0.000 1.163 105 A CA 2.074 54.165 52.037 0.089 0.000 0.652 105 A CB -0.506 18.533 19.000 0.064 0.000 0.808 105 A HN 0.593 nan 8.150 nan 0.000 0.449 106 K N -1.158 119.323 120.400 0.136 0.000 2.242 106 K HA 0.096 4.416 4.320 -0.000 0.000 0.200 106 K C 1.544 178.110 176.600 -0.056 0.000 1.050 106 K CA 1.346 57.662 56.287 0.049 0.000 0.981 106 K CB -0.602 31.946 32.500 0.080 0.000 0.795 106 K HN 0.716 nan 8.250 nan 0.000 0.477 107 H N -1.558 117.573 119.070 0.101 0.000 2.874 107 H HA 0.419 4.975 4.556 -0.000 0.000 0.264 107 H C 0.739 176.090 175.328 0.038 0.000 1.007 107 H CA 0.037 56.139 56.048 0.089 0.000 1.207 107 H CB 1.173 31.039 29.762 0.174 0.000 1.487 107 H HN 0.686 nan 8.280 nan 0.000 0.505 108 G N 1.080 109.972 108.800 0.153 0.000 3.039 108 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.686 108 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.686 108 G C 0.418 175.365 174.900 0.078 0.000 1.066 108 G CA -0.156 44.993 45.100 0.081 0.000 0.774 108 G HN 0.347 nan 8.290 nan 0.000 0.591 109 E N 1.018 121.257 120.200 0.065 0.000 2.097 109 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 109 E C 2.948 179.565 176.600 0.028 0.000 1.000 109 E CA 1.956 58.394 56.400 0.063 0.000 0.804 109 E CB -0.067 29.663 29.700 0.051 0.000 0.740 109 E HN 0.979 nan 8.360 nan 0.000 0.454 110 A N 1.278 124.095 122.820 -0.004 0.000 1.883 110 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 110 A C 2.188 179.703 177.584 -0.115 0.000 1.186 110 A CA 2.037 54.048 52.037 -0.042 0.000 0.624 110 A CB -0.598 18.375 19.000 -0.045 0.000 0.822 110 A HN 0.188 nan 8.150 nan 0.000 0.444 111 Q N -0.077 119.627 119.800 -0.161 0.000 2.050 111 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 111 Q C 1.878 177.542 176.000 -0.560 0.000 0.980 111 Q CA 2.367 57.929 55.803 -0.401 0.000 0.840 111 Q CB -0.745 27.787 28.738 -0.344 0.000 0.898 111 Q HN 0.315 nan 8.270 nan 0.000 0.424 112 V N 1.058 120.889 119.914 -0.138 0.000 2.287 112 V HA -0.292 3.827 4.120 -0.000 0.000 0.248 112 V C 2.694 178.889 176.094 0.169 0.000 1.053 112 V CA 2.718 65.135 62.300 0.194 0.000 1.027 112 V CB -1.479 30.542 31.823 0.329 0.000 0.646 112 V HN 0.625 nan 8.190 nan 0.000 0.447 113 K N -0.040 120.405 120.400 0.075 0.000 2.074 113 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 113 K C 1.906 178.545 176.600 0.066 0.000 1.048 113 K CA 2.254 58.593 56.287 0.087 0.000 0.926 113 K CB -0.934 31.591 32.500 0.042 0.000 0.713 113 K HN 0.539 nan 8.250 nan 0.000 0.444 114 I N -0.490 120.044 120.570 -0.060 0.000 2.045 114 I HA -0.217 3.953 4.170 -0.000 0.000 0.233 114 I C 2.021 178.174 176.117 0.059 0.000 1.048 114 I CA 1.486 62.742 61.300 -0.075 0.000 1.313 114 I CB -0.496 37.366 38.000 -0.231 0.000 1.043 114 I HN 0.770 nan 8.210 nan 0.000 0.393 115 W N 2.574 123.874 121.300 0.001 0.000 1.670 115 W HA 0.310 4.970 4.660 0.000 0.000 0.472 115 W C 0.915 177.435 176.519 0.001 0.000 0.610 115 W CA -0.679 56.641 57.345 -0.041 0.000 2.501 115 W CB -1.266 28.137 29.460 -0.094 0.000 0.976 115 W HN 0.134 nan 8.180 nan 0.000 0.424 116 R N -0.498 120.193 120.500 0.319 0.000 2.700 116 R HA 0.098 4.438 4.340 -0.000 0.000 0.151 116 R C 1.486 177.911 176.300 0.207 0.000 0.918 116 R CA -0.253 56.036 56.100 0.315 0.000 1.891 116 R CB 0.268 30.809 30.300 0.401 0.000 1.667 116 R HN 0.131 nan 8.270 nan 0.000 0.523 117 R N 0.925 121.522 120.500 0.162 0.000 2.572 117 R HA 0.271 4.611 4.340 -0.000 0.000 0.370 117 R C -0.239 176.128 176.300 0.111 0.000 1.005 117 R CA 0.070 56.246 56.100 0.126 0.000 1.146 117 R CB 1.033 31.398 30.300 0.108 0.000 1.390 117 R HN -0.069 nan 8.270 nan 0.000 0.553 118 S N -1.037 114.727 115.700 0.105 0.000 2.669 118 S HA 0.056 4.526 4.470 -0.000 0.000 0.270 118 S C 0.237 174.909 174.600 0.120 0.000 1.225 118 S CA -0.504 57.755 58.200 0.099 0.000 0.991 118 S CB 0.979 64.223 63.200 0.073 0.000 0.987 118 S HN 0.365 nan 8.310 nan 0.000 0.552 119 Y N 0.600 120.912 120.300 0.019 0.000 2.581 119 Y HA 0.250 4.800 4.550 -0.000 0.000 0.271 119 Y C 1.058 176.962 175.900 0.006 0.000 1.100 119 Y CA 0.971 59.079 58.100 0.013 0.000 1.281 119 Y CB 0.350 38.817 38.460 0.011 0.000 1.237 119 Y HN 0.767 nan 8.280 nan 0.000 0.514 120 D N -1.118 119.274 120.400 -0.013 0.000 2.500 120 D HA 0.151 4.790 4.640 -0.000 0.000 0.217 120 D C -0.617 175.655 176.300 -0.046 0.000 1.159 120 D CA 0.226 54.181 54.000 -0.075 0.000 0.828 120 D CB -0.306 40.529 40.800 0.059 0.000 1.039 120 D HN 0.022 nan 8.370 nan 0.000 0.512 121 V N 3.701 123.605 119.914 -0.016 0.000 2.334 121 V HA 0.325 4.445 4.120 -0.000 0.000 0.267 121 V C -1.971 174.131 176.094 0.013 0.000 1.040 121 V CA -1.263 61.047 62.300 0.015 0.000 0.866 121 V CB 1.044 32.895 31.823 0.046 0.000 1.019 121 V HN 0.092 nan 8.190 nan 0.000 0.468 122 P HA 0.405 nan 4.420 nan 0.000 0.274 122 P C -2.778 174.499 177.300 -0.039 0.000 1.246 122 P CA -1.592 61.457 63.100 -0.084 0.000 0.795 122 P CB 0.795 32.425 31.700 -0.116 0.000 1.006 123 P HA 0.380 nan 4.420 nan 0.000 0.282 123 P C -2.497 174.623 177.300 -0.300 0.000 1.287 123 P CA -1.981 60.886 63.100 -0.388 0.000 0.792 123 P CB -1.285 30.037 31.700 -0.630 0.000 1.163 124 P HA 0.185 nan 4.420 nan 0.000 0.268 124 P C -2.334 174.853 177.300 -0.189 0.000 1.204 124 P CA -0.752 62.226 63.100 -0.203 0.000 0.768 124 P CB -1.018 30.555 31.700 -0.212 0.000 0.842 125 P HA 0.040 nan 4.420 nan 0.000 0.269 125 P C -0.274 176.965 177.300 -0.100 0.000 1.211 125 P CA 0.195 63.205 63.100 -0.150 0.000 0.781 125 P CB 0.308 31.940 31.700 -0.113 0.000 0.877 126 M N 2.561 122.094 119.600 -0.110 0.000 2.108 126 M HA 0.118 4.598 4.480 -0.000 0.000 0.347 126 M C 0.011 176.323 176.300 0.020 0.000 1.326 126 M CA -0.109 55.185 55.300 -0.010 0.000 1.126 126 M CB 0.242 32.834 32.600 -0.014 0.000 1.606 126 M HN 0.214 nan 8.290 nan 0.000 0.462 127 E N 5.644 125.859 120.200 0.024 0.000 2.366 127 E HA 0.160 4.510 4.350 -0.000 0.000 0.266 127 E C -2.114 174.289 176.600 -0.329 0.000 1.051 127 E CA -1.690 54.643 56.400 -0.111 0.000 0.884 127 E CB 0.401 30.066 29.700 -0.058 0.000 1.006 127 E HN 0.521 nan 8.360 nan 0.000 0.417 128 P HA -0.171 nan 4.420 nan 0.000 0.224 128 P C 0.335 177.335 177.300 -0.500 0.000 1.142 128 P CA 1.311 63.635 63.100 -1.292 0.000 0.778 128 P CB 0.097 31.330 31.700 -0.778 0.000 0.764 129 D N -4.075 116.196 120.400 -0.215 0.000 2.342 129 D HA -0.076 4.564 4.640 -0.000 0.000 0.221 129 D C 0.590 176.901 176.300 0.019 0.000 1.101 129 D CA -0.260 53.699 54.000 -0.067 0.000 0.837 129 D CB -0.829 39.932 40.800 -0.066 0.000 0.938 129 D HN 0.171 nan 8.370 nan 0.000 0.508 130 H N 0.851 119.923 119.070 0.004 0.000 2.652 130 H HA 0.120 4.675 4.556 -0.000 0.000 0.349 130 H C -1.551 173.840 175.328 0.105 0.000 1.099 130 H CA -1.479 54.625 56.048 0.094 0.000 1.417 130 H CB 1.685 31.554 29.762 0.179 0.000 1.457 130 H HN -0.157 nan 8.280 nan 0.000 0.568 131 P HA -0.118 nan 4.420 nan 0.000 0.219 131 P C 0.224 177.395 177.300 -0.215 0.000 1.146 131 P CA 1.382 64.398 63.100 -0.140 0.000 0.808 131 P CB 0.065 31.576 31.700 -0.314 0.000 0.779 132 F N -4.953 115.321 119.950 0.540 0.000 2.688 132 F HA 0.232 4.758 4.527 -0.001 0.000 0.310 132 F C 1.776 177.715 175.800 0.232 0.000 1.098 132 F CA -0.668 57.529 58.000 0.329 0.000 1.228 132 F CB -0.579 38.602 39.000 0.302 0.000 1.042 132 F HN -0.187 nan 8.300 nan 0.000 0.557 133 Y N 1.671 122.139 120.300 0.280 0.000 2.114 133 Y HA -0.357 4.193 4.550 -0.000 0.000 0.282 133 Y C 2.537 178.521 175.900 0.139 0.000 1.165 133 Y CA 2.087 60.282 58.100 0.158 0.000 1.148 133 Y CB -0.419 38.126 38.460 0.141 0.000 0.972 133 Y HN 0.113 nan 8.280 nan 0.000 0.504 134 S N -0.440 115.264 115.700 0.008 0.000 2.406 134 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 134 S C 2.036 176.637 174.600 0.001 0.000 1.030 134 S CA 0.690 58.836 58.200 -0.091 0.000 0.958 134 S CB -0.958 62.269 63.200 0.046 0.000 0.811 134 S HN 0.669 nan 8.310 nan 0.000 0.489 135 N N 1.868 120.638 118.700 0.117 0.000 2.192 135 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 135 N C 1.539 177.152 175.510 0.172 0.000 1.013 135 N CA 1.748 54.908 53.050 0.184 0.000 0.863 135 N CB -0.256 38.451 38.487 0.367 0.000 0.990 135 N HN 0.588 nan 8.380 nan 0.000 0.430 136 I N -0.067 120.599 120.570 0.161 0.000 2.900 136 I HA 0.005 4.175 4.170 -0.000 0.000 0.251 136 I C 2.743 178.950 176.117 0.149 0.000 1.102 136 I CA 0.755 62.166 61.300 0.185 0.000 1.457 136 I CB -0.661 37.438 38.000 0.166 0.000 1.285 136 I HN 0.103 nan 8.210 nan 0.000 0.459 137 S N 1.282 116.938 115.700 -0.074 0.000 2.399 137 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 137 S C 1.896 176.448 174.600 -0.081 0.000 1.022 137 S CA 1.400 59.499 58.200 -0.168 0.000 0.983 137 S CB -0.300 62.549 63.200 -0.586 0.000 0.803 137 S HN 0.299 nan 8.310 nan 0.000 0.480 138 K N 1.166 121.513 120.400 -0.089 0.000 2.493 138 K HA 0.121 4.441 4.320 -0.000 0.000 0.207 138 K C -0.679 175.924 176.600 0.006 0.000 1.033 138 K CA -0.263 56.002 56.287 -0.037 0.000 1.161 138 K CB 0.272 32.739 32.500 -0.054 0.000 0.873 138 K HN 0.346 nan 8.250 nan 0.000 0.491 139 D N 1.419 121.850 120.400 0.051 0.000 2.308 139 D HA 0.065 4.705 4.640 -0.000 0.000 0.251 139 D C 0.915 177.150 176.300 -0.108 0.000 1.127 139 D CA 0.043 54.027 54.000 -0.027 0.000 0.876 139 D CB 0.926 41.700 40.800 -0.042 0.000 1.176 139 D HN 0.018 nan 8.370 nan 0.000 0.446 140 R N 2.896 123.322 120.500 -0.124 0.000 2.119 140 R HA -0.207 4.133 4.340 -0.000 0.000 0.246 140 R C 2.063 178.226 176.300 -0.230 0.000 1.146 140 R CA 1.272 57.294 56.100 -0.131 0.000 0.962 140 R CB -0.054 30.181 30.300 -0.107 0.000 0.863 140 R HN 0.533 nan 8.270 nan 0.000 0.442 141 R N -0.445 119.807 120.500 -0.415 0.000 2.165 141 R HA -0.217 4.123 4.340 -0.000 0.000 0.254 141 R C 1.186 177.113 176.300 -0.620 0.000 1.153 141 R CA 2.015 57.728 56.100 -0.646 0.000 0.971 141 R CB -0.351 29.243 30.300 -1.178 0.000 0.878 141 R HN 0.383 nan 8.270 nan 0.000 0.449 142 Y N -1.189 119.051 120.300 -0.100 0.000 2.555 142 Y HA 0.374 4.924 4.550 0.000 0.000 0.259 142 Y C 1.710 177.537 175.900 -0.122 0.000 1.179 142 Y CA -0.293 57.718 58.100 -0.148 0.000 1.230 142 Y CB -0.215 38.163 38.460 -0.136 0.000 1.146 142 Y HN 0.023 nan 8.280 nan 0.000 0.526 143 A N 0.317 123.129 122.820 -0.014 0.000 1.958 143 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 143 A C 1.774 179.354 177.584 -0.006 0.000 1.178 143 A CA 2.361 54.393 52.037 -0.009 0.000 0.642 143 A CB -0.411 18.574 19.000 -0.025 0.000 0.816 143 A HN 0.353 nan 8.150 nan 0.000 0.453 144 D N -0.652 119.744 120.400 -0.007 0.000 2.349 144 D HA 0.138 4.777 4.640 -0.000 0.000 0.215 144 D C 0.458 176.751 176.300 -0.012 0.000 1.016 144 D CA 0.096 54.099 54.000 0.005 0.000 0.870 144 D CB -0.052 40.769 40.800 0.034 0.000 0.917 144 D HN 0.407 nan 8.370 nan 0.000 0.524 145 L N 1.516 122.695 121.223 -0.073 0.000 2.439 145 L HA 0.098 4.438 4.340 -0.000 0.000 0.269 145 L C 1.278 178.100 176.870 -0.081 0.000 1.179 145 L CA -0.221 54.530 54.840 -0.149 0.000 0.828 145 L CB 0.710 42.555 42.059 -0.357 0.000 1.106 145 L HN -0.041 nan 8.230 nan 0.000 0.467 146 T N -1.369 113.152 114.554 -0.055 0.000 2.868 146 T HA 0.224 4.574 4.350 -0.000 0.000 0.292 146 T C 1.312 175.983 174.700 -0.050 0.000 1.028 146 T CA -0.037 62.046 62.100 -0.028 0.000 1.059 146 T CB 1.371 70.241 68.868 0.003 0.000 0.991 146 T HN 0.742 nan 8.240 nan 0.000 0.531 147 E N 1.411 121.591 120.200 -0.033 0.000 2.136 147 E HA -0.276 4.074 4.350 -0.000 0.000 0.202 147 E C 1.568 178.136 176.600 -0.054 0.000 1.019 147 E CA 2.310 58.688 56.400 -0.038 0.000 0.819 147 E CB -1.368 28.320 29.700 -0.020 0.000 0.739 147 E HN 0.890 nan 8.360 nan 0.000 0.458 148 D N 0.147 120.523 120.400 -0.039 0.000 2.084 148 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 148 D C 2.260 178.528 176.300 -0.054 0.000 0.985 148 D CA 1.400 55.378 54.000 -0.038 0.000 0.826 148 D CB -0.638 40.157 40.800 -0.008 0.000 0.978 148 D HN 0.660 nan 8.370 nan 0.000 0.456 149 Q N -0.212 119.561 119.800 -0.046 0.000 2.096 149 Q HA -0.140 4.200 4.340 -0.000 0.000 0.208 149 Q C 0.687 176.563 176.000 -0.205 0.000 0.993 149 Q CA 0.453 56.215 55.803 -0.068 0.000 0.862 149 Q CB -0.105 28.570 28.738 -0.105 0.000 0.915 149 Q HN 0.212 nan 8.270 nan 0.000 0.416 150 L N 2.838 123.914 121.223 -0.244 0.000 2.485 150 L HA 0.166 4.506 4.340 -0.000 0.000 0.279 150 L C -2.343 174.352 176.870 -0.291 0.000 1.124 150 L CA -1.301 53.366 54.840 -0.288 0.000 0.888 150 L CB 0.005 41.938 42.059 -0.210 0.000 1.217 150 L HN -0.018 nan 8.230 nan 0.000 0.464 151 P HA 0.273 nan 4.420 nan 0.000 0.276 151 P C -0.002 176.878 177.300 -0.700 0.000 1.244 151 P CA -0.360 62.436 63.100 -0.506 0.000 0.801 151 P CB 0.826 32.186 31.700 -0.566 0.000 1.006 152 S N -1.287 114.011 115.700 -0.671 0.000 2.540 152 S HA 0.325 4.795 4.470 -0.000 0.000 0.222 152 S C 0.341 174.373 174.600 -0.946 0.000 1.008 152 S CA -0.119 57.686 58.200 -0.657 0.000 0.939 152 S CB -1.042 61.989 63.200 -0.283 0.000 0.865 152 S HN 0.751 nan 8.310 nan 0.000 0.499 153 C N -0.474 118.237 119.300 -0.982 0.000 3.099 153 C HA 0.727 5.187 4.460 -0.000 0.000 0.357 153 C C -1.879 172.828 174.990 -0.473 0.000 1.171 153 C CA -1.011 57.596 59.018 -0.685 0.000 1.129 153 C CB 0.520 28.016 27.740 -0.407 0.000 1.420 153 C HN 0.417 nan 8.230 nan 0.000 0.510 154 E N 1.098 121.091 120.200 -0.344 0.000 2.331 154 E HA 0.647 4.997 4.350 -0.000 0.000 0.275 154 E C -0.648 175.812 176.600 -0.233 0.000 0.895 154 E CA -0.311 55.943 56.400 -0.244 0.000 0.753 154 E CB 2.578 32.178 29.700 -0.167 0.000 1.216 154 E HN 1.002 nan 8.360 nan 0.000 0.434 155 S N 1.790 117.370 115.700 -0.199 0.000 2.672 155 S HA 0.286 4.756 4.470 -0.000 0.000 0.276 155 S C 1.067 175.530 174.600 -0.229 0.000 1.207 155 S CA -0.838 57.237 58.200 -0.209 0.000 1.002 155 S CB 1.005 64.086 63.200 -0.198 0.000 0.998 155 S HN 0.690 nan 8.310 nan 0.000 0.542 156 L N 0.680 121.748 121.223 -0.258 0.000 2.127 156 L HA -0.147 4.192 4.340 -0.000 0.000 0.211 156 L C 2.623 179.284 176.870 -0.348 0.000 1.089 156 L CA 1.838 56.532 54.840 -0.243 0.000 0.757 156 L CB -0.449 41.490 42.059 -0.199 0.000 0.899 156 L HN 0.980 nan 8.230 nan 0.000 0.434 157 K N -0.260 119.791 120.400 -0.582 0.000 2.057 157 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 157 K C 1.646 178.127 176.600 -0.199 0.000 1.049 157 K CA 1.765 57.747 56.287 -0.507 0.000 0.931 157 K CB -0.027 32.158 32.500 -0.525 0.000 0.714 157 K HN 0.361 nan 8.250 nan 0.000 0.440 158 D N 0.130 120.429 120.400 -0.168 0.000 2.104 158 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 158 D C 1.838 178.113 176.300 -0.040 0.000 0.994 158 D CA 1.669 55.616 54.000 -0.089 0.000 0.830 158 D CB -0.450 40.287 40.800 -0.105 0.000 0.959 158 D HN 0.286 nan 8.370 nan 0.000 0.452 159 T N 1.664 116.189 114.554 -0.048 0.000 2.635 159 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 159 T C 2.268 176.966 174.700 -0.003 0.000 1.040 159 T CA 0.802 62.906 62.100 0.008 0.000 1.156 159 T CB -0.318 68.553 68.868 0.005 0.000 0.863 159 T HN 0.170 nan 8.240 nan 0.000 0.430 160 I N 1.293 121.848 120.570 -0.025 0.000 2.226 160 I HA -0.188 3.981 4.170 -0.000 0.000 0.245 160 I C 2.943 179.057 176.117 -0.005 0.000 1.100 160 I CA 1.059 62.353 61.300 -0.010 0.000 1.374 160 I CB -0.548 37.464 38.000 0.021 0.000 1.057 160 I HN 0.206 nan 8.210 nan 0.000 0.413 161 A N 1.787 124.608 122.820 0.001 0.000 1.940 161 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 161 A C 2.165 179.761 177.584 0.020 0.000 1.176 161 A CA 2.211 54.258 52.037 0.016 0.000 0.631 161 A CB -0.500 18.510 19.000 0.017 0.000 0.814 161 A HN 0.549 nan 8.150 nan 0.000 0.446 162 R N -0.914 119.596 120.500 0.017 0.000 2.334 162 R HA 0.565 4.905 4.340 -0.000 0.000 0.216 162 R C 1.482 177.713 176.300 -0.115 0.000 0.905 162 R CA 1.061 57.157 56.100 -0.008 0.000 1.064 162 R CB -0.714 29.636 30.300 0.083 0.000 1.046 162 R HN 0.249 nan 8.270 nan 0.000 0.508 163 A N 1.524 124.302 122.820 -0.071 0.000 1.859 163 A HA 0.205 4.525 4.320 -0.000 0.000 0.212 163 A C 2.009 179.596 177.584 0.005 0.000 1.238 163 A CA 0.557 52.548 52.037 -0.076 0.000 0.613 163 A CB -0.557 18.408 19.000 -0.059 0.000 0.904 163 A HN 0.199 nan 8.150 nan 0.000 0.457 164 L N -0.103 121.113 121.223 -0.010 0.000 2.064 164 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 164 L C -0.523 176.384 176.870 0.062 0.000 1.077 164 L CA 1.892 56.737 54.840 0.008 0.000 0.766 164 L CB -1.778 40.237 42.059 -0.073 0.000 0.890 164 L HN 0.246 nan 8.230 nan 0.000 0.435 165 P HA -0.240 nan 4.420 nan 0.000 0.216 165 P C 1.532 178.844 177.300 0.019 0.000 1.150 165 P CA 1.579 64.693 63.100 0.025 0.000 0.843 165 P CB -0.046 31.673 31.700 0.032 0.000 0.787 166 F N -0.926 118.966 119.950 -0.097 0.000 2.098 166 F HA -0.116 4.411 4.527 -0.000 0.000 0.294 166 F C 2.341 178.058 175.800 -0.137 0.000 1.107 166 F CA 1.164 59.084 58.000 -0.133 0.000 1.234 166 F CB -0.883 38.006 39.000 -0.185 0.000 1.002 166 F HN -0.026 nan 8.300 nan 0.000 0.472 167 W N 2.030 123.248 121.300 -0.137 0.000 2.318 167 W HA -0.294 4.365 4.660 -0.000 0.000 0.313 167 W C 1.745 178.072 176.519 -0.321 0.000 1.221 167 W CA 2.071 59.260 57.345 -0.261 0.000 1.266 167 W CB -0.923 28.418 29.460 -0.198 0.000 1.150 167 W HN 0.083 nan 8.180 nan 0.000 0.496 168 N N 0.681 119.262 118.700 -0.198 0.000 2.106 168 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 168 N C 1.594 176.905 175.510 -0.331 0.000 1.029 168 N CA 2.192 55.071 53.050 -0.284 0.000 0.848 168 N CB -0.737 37.697 38.487 -0.088 0.000 1.007 168 N HN 0.438 nan 8.380 nan 0.000 0.423 169 E N 0.108 120.133 120.200 -0.291 0.000 2.230 169 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 169 E C 1.205 177.569 176.600 -0.393 0.000 0.987 169 E CA 0.634 56.866 56.400 -0.279 0.000 0.841 169 E CB 0.254 29.839 29.700 -0.191 0.000 0.783 169 E HN 0.294 nan 8.360 nan 0.000 0.481 170 E N -0.070 119.742 120.200 -0.646 0.000 2.306 170 E HA 0.110 4.460 4.350 -0.000 0.000 0.201 170 E C 2.086 178.264 176.600 -0.705 0.000 0.874 170 E CA 0.299 56.248 56.400 -0.751 0.000 0.972 170 E CB 0.319 29.158 29.700 -1.435 0.000 0.957 170 E HN 0.226 nan 8.360 nan 0.000 0.492 171 I N 0.694 120.711 120.570 -0.923 0.000 2.385 171 I HA -0.113 4.057 4.170 -0.000 0.000 0.244 171 I C 2.346 178.001 176.117 -0.769 0.000 1.089 171 I CA 0.385 61.139 61.300 -0.911 0.000 1.410 171 I CB -0.231 37.176 38.000 -0.987 0.000 1.117 171 I HN -0.139 nan 8.210 nan 0.000 0.429 172 V N 2.021 121.340 119.914 -0.991 0.000 2.278 172 V HA -0.209 3.911 4.120 -0.000 0.000 0.251 172 V C -0.266 175.544 176.094 -0.472 0.000 1.062 172 V CA 2.404 64.216 62.300 -0.813 0.000 1.038 172 V CB -1.960 29.426 31.823 -0.729 0.000 0.646 172 V HN 0.287 nan 8.190 nan 0.000 0.447 173 P HA -0.174 nan 4.420 nan 0.000 0.216 173 P C 1.843 179.025 177.300 -0.197 0.000 1.153 173 P CA 1.333 64.291 63.100 -0.236 0.000 0.858 173 P CB -0.105 31.476 31.700 -0.198 0.000 0.789 174 Q N -0.821 118.869 119.800 -0.183 0.000 2.124 174 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 174 Q C 2.278 178.182 176.000 -0.161 0.000 0.977 174 Q CA 1.278 57.023 55.803 -0.097 0.000 0.850 174 Q CB -0.836 27.924 28.738 0.035 0.000 0.901 174 Q HN 0.382 nan 8.270 nan 0.000 0.429 175 I N 0.661 121.061 120.570 -0.284 0.000 2.252 175 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 175 I C 2.145 177.863 176.117 -0.665 0.000 1.102 175 I CA 1.113 62.150 61.300 -0.440 0.000 1.385 175 I CB -0.243 37.454 38.000 -0.506 0.000 1.064 175 I HN 0.121 nan 8.210 nan 0.000 0.414 176 K N 0.491 120.606 120.400 -0.475 0.000 2.360 176 K HA -0.181 4.139 4.320 -0.000 0.000 0.201 176 K C 1.651 178.182 176.600 -0.114 0.000 1.046 176 K CA 0.848 56.956 56.287 -0.297 0.000 0.945 176 K CB -0.082 32.330 32.500 -0.146 0.000 0.750 176 K HN 0.311 nan 8.250 nan 0.000 0.464 177 E N 0.010 120.138 120.200 -0.121 0.000 2.465 177 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 177 E C 0.302 176.909 176.600 0.012 0.000 1.053 177 E CA 0.109 56.490 56.400 -0.030 0.000 0.869 177 E CB 0.185 29.865 29.700 -0.033 0.000 0.977 177 E HN 0.397 nan 8.360 nan 0.000 0.483 178 G N 2.109 110.910 108.800 0.002 0.000 2.160 178 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.251 178 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.251 178 G C -0.118 174.829 174.900 0.078 0.000 1.008 178 G CA 0.401 45.571 45.100 0.116 0.000 0.724 178 G HN 0.198 nan 8.290 nan 0.000 0.514 179 K N 0.125 120.539 120.400 0.023 0.000 2.227 179 K HA 0.440 4.760 4.320 -0.000 0.000 0.280 179 K C 0.453 177.111 176.600 0.097 0.000 1.041 179 K CA -0.817 55.506 56.287 0.060 0.000 0.905 179 K CB 0.849 33.376 32.500 0.045 0.000 1.068 179 K HN 0.133 nan 8.250 nan 0.000 0.470 180 R N 1.793 122.383 120.500 0.150 0.000 2.345 180 R HA 0.084 4.424 4.340 -0.000 0.000 0.331 180 R C -0.310 176.199 176.300 0.348 0.000 1.067 180 R CA -0.128 56.119 56.100 0.246 0.000 0.962 180 R CB 0.087 30.511 30.300 0.206 0.000 0.987 180 R HN 0.275 nan 8.270 nan 0.000 0.451 181 V N 4.465 124.562 119.914 0.305 0.000 2.644 181 V HA 0.356 4.476 4.120 -0.000 0.000 0.295 181 V C -0.362 175.821 176.094 0.148 0.000 1.053 181 V CA -0.802 61.647 62.300 0.249 0.000 0.987 181 V CB 1.454 33.432 31.823 0.257 0.000 1.006 181 V HN 0.467 nan 8.190 nan 0.000 0.472 182 L N 5.656 126.829 121.223 -0.082 0.000 2.404 182 L HA 0.634 4.974 4.340 -0.000 0.000 0.272 182 L C -0.841 175.975 176.870 -0.089 0.000 0.980 182 L CA 0.096 54.712 54.840 -0.374 0.000 0.836 182 L CB 1.344 42.761 42.059 -1.069 0.000 1.238 182 L HN 0.545 nan 8.230 nan 0.000 0.408 183 I N 5.028 125.598 120.570 0.000 0.000 2.362 183 I HA 0.666 4.836 4.170 -0.000 0.000 0.289 183 I C -0.034 176.074 176.117 -0.014 0.000 0.994 183 I CA -0.671 60.674 61.300 0.075 0.000 1.158 183 I CB 1.877 39.960 38.000 0.139 0.000 1.315 183 I HN 0.797 nan 8.210 nan 0.000 0.451 184 A N 5.607 128.405 122.820 -0.037 0.000 2.328 184 A HA 0.882 5.201 4.320 -0.000 0.000 0.318 184 A C -0.161 177.358 177.584 -0.108 0.000 1.347 184 A CA -0.168 51.816 52.037 -0.090 0.000 0.842 184 A CB 0.739 19.670 19.000 -0.115 0.000 1.148 184 A HN 0.865 nan 8.150 nan 0.000 0.499 185 A N 2.316 125.058 122.820 -0.130 0.000 4.015 185 A HA 0.878 5.198 4.320 -0.000 0.000 0.233 185 A C -0.369 177.011 177.584 -0.339 0.000 0.909 185 A CA -0.517 51.412 52.037 -0.180 0.000 0.683 185 A CB 0.622 19.613 19.000 -0.016 0.000 1.540 185 A HN 0.792 nan 8.150 nan 0.000 0.809 186 H N -1.372 117.701 119.070 0.004 0.000 2.676 186 H HA 0.430 4.986 4.556 -0.000 0.000 0.352 186 H C 1.441 176.726 175.328 -0.071 0.000 1.193 186 H CA -0.120 55.903 56.048 -0.041 0.000 1.243 186 H CB 1.333 31.146 29.762 0.085 0.000 1.751 186 H HN 0.783 nan 8.280 nan 0.000 0.567 187 G N 0.598 109.419 108.800 0.035 0.000 2.480 187 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 187 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 187 G C 1.234 176.176 174.900 0.071 0.000 1.200 187 G CA 0.598 45.713 45.100 0.025 0.000 0.782 187 G HN 0.529 nan 8.290 nan 0.000 0.554 188 N N 0.979 119.745 118.700 0.109 0.000 2.188 188 N HA -0.110 4.629 4.740 -0.000 0.000 0.184 188 N C 2.661 178.211 175.510 0.066 0.000 1.018 188 N CA 1.620 54.723 53.050 0.088 0.000 0.858 188 N CB -0.345 38.200 38.487 0.096 0.000 0.989 188 N HN 0.470 nan 8.380 nan 0.000 0.426 189 S N 0.839 116.589 115.700 0.083 0.000 2.387 189 S HA 0.052 4.521 4.470 -0.000 0.000 0.226 189 S C 2.105 176.713 174.600 0.012 0.000 1.026 189 S CA 0.408 58.635 58.200 0.045 0.000 0.972 189 S CB -0.574 62.664 63.200 0.063 0.000 0.814 189 S HN 0.190 nan 8.310 nan 0.000 0.477 190 L N 0.827 122.063 121.223 0.023 0.000 2.217 190 L HA 0.062 4.402 4.340 -0.000 0.000 0.211 190 L C 3.032 179.896 176.870 -0.011 0.000 1.107 190 L CA 0.752 55.589 54.840 -0.004 0.000 0.783 190 L CB -0.400 41.662 42.059 0.006 0.000 0.919 190 L HN 0.294 nan 8.230 nan 0.000 0.442 191 R N 0.050 120.560 120.500 0.016 0.000 2.096 191 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 191 R C 2.315 178.616 176.300 0.002 0.000 1.127 191 R CA 1.329 57.446 56.100 0.029 0.000 0.968 191 R CB -0.663 29.673 30.300 0.060 0.000 0.861 191 R HN 0.405 nan 8.270 nan 0.000 0.440 192 G N 1.333 110.123 108.800 -0.017 0.000 2.422 192 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 192 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 192 G C 1.497 176.310 174.900 -0.144 0.000 1.146 192 G CA 0.438 45.512 45.100 -0.043 0.000 0.769 192 G HN 0.171 nan 8.290 nan 0.000 0.547 193 I N 0.249 120.680 120.570 -0.232 0.000 2.233 193 I HA -0.119 4.051 4.170 -0.000 0.000 0.243 193 I C 2.762 178.658 176.117 -0.368 0.000 1.093 193 I CA 0.398 61.410 61.300 -0.480 0.000 1.380 193 I CB -0.364 37.327 38.000 -0.516 0.000 1.067 193 I HN 0.010 nan 8.210 nan 0.000 0.413 194 V N 1.316 121.115 119.914 -0.192 0.000 2.287 194 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 194 V C 2.573 178.612 176.094 -0.092 0.000 1.053 194 V CA 2.166 64.403 62.300 -0.105 0.000 1.027 194 V CB -0.771 31.078 31.823 0.043 0.000 0.646 194 V HN 0.428 nan 8.190 nan 0.000 0.447 195 K N -0.357 120.011 120.400 -0.054 0.000 2.032 195 K HA -0.305 4.015 4.320 -0.000 0.000 0.209 195 K C 2.268 178.826 176.600 -0.069 0.000 1.048 195 K CA 2.333 58.599 56.287 -0.035 0.000 0.927 195 K CB -0.351 32.155 32.500 0.010 0.000 0.712 195 K HN 0.666 nan 8.250 nan 0.000 0.441 196 H N 0.360 119.325 119.070 -0.176 0.000 2.353 196 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 196 H C 1.901 177.124 175.328 -0.175 0.000 1.090 196 H CA 1.974 57.912 56.048 -0.184 0.000 1.327 196 H CB -0.090 29.494 29.762 -0.296 0.000 1.383 196 H HN 0.157 nan 8.280 nan 0.000 0.508 197 L N 0.038 121.086 121.223 -0.292 0.000 2.005 197 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 197 L C 2.066 178.817 176.870 -0.198 0.000 1.072 197 L CA 1.854 56.520 54.840 -0.290 0.000 0.744 197 L CB -0.299 41.504 42.059 -0.427 0.000 0.895 197 L HN 0.445 nan 8.230 nan 0.000 0.433 198 E N -0.197 119.927 120.200 -0.128 0.000 2.489 198 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 198 E C 0.878 177.437 176.600 -0.069 0.000 1.057 198 E CA 0.445 56.816 56.400 -0.049 0.000 0.866 198 E CB 0.153 29.866 29.700 0.022 0.000 0.916 198 E HN 0.534 nan 8.360 nan 0.000 0.500 199 G N 2.411 111.142 108.800 -0.115 0.000 2.350 199 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.298 199 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.298 199 G C 0.057 174.917 174.900 -0.067 0.000 1.037 199 G CA 0.083 45.121 45.100 -0.102 0.000 1.074 199 G HN 0.140 nan 8.290 nan 0.000 0.511 200 L N 0.261 121.449 121.223 -0.059 0.000 2.456 200 L HA 0.562 4.902 4.340 -0.000 0.000 0.257 200 L C 1.500 178.322 176.870 -0.081 0.000 1.162 200 L CA -0.224 54.585 54.840 -0.052 0.000 0.808 200 L CB 1.063 43.103 42.059 -0.032 0.000 1.136 200 L HN 0.534 nan 8.230 nan 0.000 0.466 201 S N -0.448 115.200 115.700 -0.087 0.000 2.655 201 S HA 0.171 4.641 4.470 -0.000 0.000 0.265 201 S C 0.704 175.179 174.600 -0.209 0.000 1.240 201 S CA -0.728 57.394 58.200 -0.131 0.000 0.986 201 S CB 1.145 64.287 63.200 -0.096 0.000 0.985 201 S HN 0.649 nan 8.310 nan 0.000 0.562 202 E N 0.909 120.909 120.200 -0.334 0.000 2.077 202 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 202 E C 2.560 179.024 176.600 -0.226 0.000 0.989 202 E CA 1.437 57.499 56.400 -0.564 0.000 0.800 202 E CB -0.670 28.589 29.700 -0.734 0.000 0.746 202 E HN 0.915 nan 8.360 nan 0.000 0.452 203 E N 1.483 121.607 120.200 -0.126 0.000 2.077 203 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 203 E C 2.039 178.626 176.600 -0.022 0.000 0.989 203 E CA 1.307 57.681 56.400 -0.043 0.000 0.800 203 E CB -0.776 28.904 29.700 -0.033 0.000 0.746 203 E HN 0.323 nan 8.360 nan 0.000 0.452 204 A N 0.601 123.398 122.820 -0.039 0.000 1.865 204 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 204 A C 2.406 179.993 177.584 0.005 0.000 1.191 204 A CA 1.675 53.702 52.037 -0.016 0.000 0.623 204 A CB -0.390 18.594 19.000 -0.025 0.000 0.826 204 A HN 0.457 nan 8.150 nan 0.000 0.444 205 I N -0.048 120.519 120.570 -0.004 0.000 2.264 205 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 205 I C 2.368 178.531 176.117 0.077 0.000 1.111 205 I CA 1.644 62.969 61.300 0.041 0.000 1.382 205 I CB -0.799 37.233 38.000 0.054 0.000 1.060 205 I HN 0.398 nan 8.210 nan 0.000 0.418 206 M N -0.683 118.965 119.600 0.080 0.000 2.460 206 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 206 M C 1.313 177.659 176.300 0.075 0.000 1.071 206 M CA 1.143 56.504 55.300 0.101 0.000 1.096 206 M CB -0.251 32.412 32.600 0.105 0.000 1.408 206 M HN 0.157 nan 8.290 nan 0.000 0.463 207 E N 0.147 120.380 120.200 0.056 0.000 2.474 207 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 207 E C -0.422 176.210 176.600 0.053 0.000 1.039 207 E CA -0.153 56.276 56.400 0.049 0.000 0.881 207 E CB 0.538 30.259 29.700 0.035 0.000 0.970 207 E HN 0.208 nan 8.360 nan 0.000 0.486 208 L N 1.792 123.051 121.223 0.061 0.000 2.272 208 L HA 0.294 4.634 4.340 -0.000 0.000 0.289 208 L C -1.239 175.671 176.870 0.066 0.000 1.032 208 L CA -0.359 54.520 54.840 0.066 0.000 0.810 208 L CB 0.878 42.979 42.059 0.070 0.000 1.205 208 L HN -0.198 nan 8.230 nan 0.000 0.422 209 N N 5.335 124.071 118.700 0.060 0.000 2.518 209 N HA 0.453 5.193 4.740 -0.000 0.000 0.254 209 N C -1.191 174.336 175.510 0.029 0.000 0.979 209 N CA -0.373 52.703 53.050 0.043 0.000 0.930 209 N CB 1.370 39.878 38.487 0.036 0.000 1.152 209 N HN 0.493 nan 8.380 nan 0.000 0.505 210 L N 2.821 124.053 121.223 0.015 0.000 2.410 210 L HA 0.352 4.692 4.340 -0.000 0.000 0.273 210 L C -1.774 175.032 176.870 -0.107 0.000 1.152 210 L CA -1.579 53.248 54.840 -0.021 0.000 0.855 210 L CB 0.100 42.154 42.059 -0.009 0.000 1.129 210 L HN 0.236 nan 8.230 nan 0.000 0.463 211 P HA 0.066 nan 4.420 nan 0.000 0.270 211 P C -0.447 176.718 177.300 -0.224 0.000 1.223 211 P CA -0.315 62.622 63.100 -0.271 0.000 0.785 211 P CB 0.496 31.881 31.700 -0.526 0.000 0.923 212 T N -2.692 111.757 114.554 -0.176 0.000 2.929 212 T HA 0.515 4.865 4.350 -0.000 0.000 0.284 212 T C 1.067 175.685 174.700 -0.136 0.000 1.014 212 T CA -0.092 61.917 62.100 -0.152 0.000 1.051 212 T CB 1.049 69.849 68.868 -0.114 0.000 1.028 212 T HN 0.758 nan 8.240 nan 0.000 0.485 213 G N 1.006 109.736 108.800 -0.118 0.000 2.200 213 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.268 213 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.268 213 G C -0.001 174.834 174.900 -0.107 0.000 0.986 213 G CA 0.569 45.612 45.100 -0.096 0.000 0.677 213 G HN 1.028 nan 8.290 nan 0.000 0.532 214 I N 1.050 121.530 120.570 -0.150 0.000 2.378 214 I HA 0.441 4.610 4.170 -0.000 0.000 0.291 214 I C -2.199 173.839 176.117 -0.133 0.000 0.992 214 I CA -2.982 58.220 61.300 -0.163 0.000 1.154 214 I CB 1.930 39.764 38.000 -0.276 0.000 1.315 214 I HN -0.193 nan 8.210 nan 0.000 0.448 215 P HA 0.178 nan 4.420 nan 0.000 0.267 215 P C -1.009 176.310 177.300 0.033 0.000 1.209 215 P CA 0.352 63.425 63.100 -0.045 0.000 0.763 215 P CB 0.239 31.890 31.700 -0.082 0.000 0.816 216 I N 3.875 124.487 120.570 0.070 0.000 2.330 216 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 216 I C -0.144 176.037 176.117 0.107 0.000 1.001 216 I CA -0.815 60.587 61.300 0.170 0.000 1.193 216 I CB 1.333 39.448 38.000 0.191 0.000 1.345 216 I HN -0.015 nan 8.210 nan 0.000 0.461 217 V N 6.992 126.931 119.914 0.042 0.000 2.427 217 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 217 V C -0.724 175.357 176.094 -0.023 0.000 1.034 217 V CA -0.636 61.710 62.300 0.077 0.000 0.893 217 V CB 1.318 33.203 31.823 0.102 0.000 0.982 217 V HN 0.439 nan 8.190 nan 0.000 0.452 218 Y N 1.776 122.171 120.300 0.157 0.000 2.485 218 Y HA 0.507 5.057 4.550 -0.000 0.000 0.345 218 Y C 0.341 176.338 175.900 0.162 0.000 0.998 218 Y CA -0.721 57.460 58.100 0.136 0.000 1.059 218 Y CB 2.262 40.806 38.460 0.141 0.000 1.234 218 Y HN 0.578 nan 8.280 nan 0.000 0.461 219 E N 4.793 125.184 120.200 0.318 0.000 2.182 219 E HA 0.386 4.735 4.350 -0.000 0.000 0.258 219 E C -1.314 175.424 176.600 0.230 0.000 0.879 219 E CA -0.433 56.108 56.400 0.235 0.000 0.754 219 E CB 1.691 31.479 29.700 0.147 0.000 1.162 219 E HN 0.478 nan 8.360 nan 0.000 0.419 220 L N 2.350 123.727 121.223 0.256 0.000 2.360 220 L HA 0.357 4.697 4.340 -0.000 0.000 0.271 220 L C 0.508 177.472 176.870 0.157 0.000 1.057 220 L CA -0.954 54.030 54.840 0.240 0.000 0.803 220 L CB 0.652 42.904 42.059 0.322 0.000 1.207 220 L HN 0.539 nan 8.230 nan 0.000 0.445 221 D N 0.487 120.956 120.400 0.115 0.000 2.539 221 D HA 0.140 4.780 4.640 -0.000 0.000 0.276 221 D C 0.506 176.829 176.300 0.038 0.000 1.206 221 D CA -0.587 53.426 54.000 0.021 0.000 1.081 221 D CB 0.618 41.433 40.800 0.025 0.000 1.142 221 D HN 0.133 nan 8.370 nan 0.000 0.595 222 K N -0.566 119.820 120.400 -0.023 0.000 2.360 222 K HA -0.028 4.292 4.320 -0.000 0.000 0.201 222 K C 0.538 177.219 176.600 0.135 0.000 1.046 222 K CA 0.573 56.882 56.287 0.038 0.000 0.945 222 K CB -0.464 32.033 32.500 -0.006 0.000 0.750 222 K HN 0.410 nan 8.250 nan 0.000 0.464 223 N N 0.708 119.473 118.700 0.108 0.000 2.235 223 N HA 0.099 4.839 4.740 -0.000 0.000 0.209 223 N C 0.080 175.671 175.510 0.135 0.000 1.122 223 N CA -0.031 53.082 53.050 0.104 0.000 0.845 223 N CB 0.405 38.931 38.487 0.065 0.000 1.004 223 N HN 0.089 nan 8.380 nan 0.000 0.499 224 L N -0.980 120.360 121.223 0.195 0.000 3.717 224 L HA -0.277 4.063 4.340 -0.000 0.000 0.414 224 L C 0.252 177.220 176.870 0.163 0.000 1.228 224 L CA 0.758 55.730 54.840 0.221 0.000 0.918 224 L CB -2.467 39.717 42.059 0.208 0.000 1.865 224 L HN 0.279 nan 8.230 nan 0.000 0.922 225 K N 0.046 120.518 120.400 0.119 0.000 2.221 225 K HA 0.778 5.098 4.320 -0.000 0.000 0.258 225 K C -2.522 174.133 176.600 0.091 0.000 0.944 225 K CA -1.673 54.657 56.287 0.070 0.000 0.823 225 K CB 1.088 33.613 32.500 0.041 0.000 1.113 225 K HN -0.124 nan 8.250 nan 0.000 0.431 226 P HA 0.085 nan 4.420 nan 0.000 0.266 226 P C 0.466 177.829 177.300 0.106 0.000 1.193 226 P CA -0.052 63.141 63.100 0.156 0.000 0.770 226 P CB 0.371 32.203 31.700 0.220 0.000 0.836 227 I N -0.235 120.397 120.570 0.104 0.000 4.082 227 I HA 0.334 4.504 4.170 -0.000 0.000 0.337 227 I C 0.089 176.234 176.117 0.046 0.000 1.352 227 I CA -0.069 61.268 61.300 0.061 0.000 1.097 227 I CB -0.265 37.764 38.000 0.048 0.000 1.048 227 I HN 0.228 nan 8.210 nan 0.000 0.393 228 K N 0.173 120.606 120.400 0.056 0.000 2.685 228 K HA 0.564 4.884 4.320 -0.000 0.000 0.290 228 K C -3.238 173.365 176.600 0.004 0.000 1.018 228 K CA -1.444 54.854 56.287 0.018 0.000 0.860 228 K CB 0.108 32.610 32.500 0.003 0.000 1.498 228 K HN -0.293 nan 8.250 nan 0.000 0.390 229 P HA 0.033 nan 4.420 nan 0.000 0.271 229 P C -0.278 176.889 177.300 -0.222 0.000 1.244 229 P CA -0.366 62.676 63.100 -0.097 0.000 0.793 229 P CB 0.297 31.929 31.700 -0.113 0.000 0.984 230 M N -0.164 119.211 119.600 -0.375 0.000 2.248 230 M HA 0.316 4.796 4.480 -0.000 0.000 0.337 230 M C -0.020 175.936 176.300 -0.573 0.000 1.121 230 M CA 0.141 55.054 55.300 -0.645 0.000 1.155 230 M CB 0.231 32.377 32.600 -0.756 0.000 1.514 230 M HN 0.132 nan 8.290 nan 0.000 0.452 231 Q N 1.812 121.331 119.800 -0.469 0.000 2.377 231 Q HA 0.661 5.001 4.340 -0.000 0.000 0.271 231 Q C -2.115 173.758 176.000 -0.212 0.000 1.077 231 Q CA -0.381 55.200 55.803 -0.369 0.000 0.820 231 Q CB 1.949 30.600 28.738 -0.146 0.000 1.347 231 Q HN 0.753 nan 8.270 nan 0.000 0.444 232 F N 2.087 121.996 119.950 -0.068 0.000 2.507 232 F HA 0.575 5.102 4.527 -0.000 0.000 0.327 232 F C -0.356 175.415 175.800 -0.048 0.000 1.068 232 F CA -1.259 56.704 58.000 -0.062 0.000 0.965 232 F CB 1.360 40.330 39.000 -0.050 0.000 1.192 232 F HN 0.196 nan 8.300 nan 0.000 0.476 233 L N 1.547 122.859 121.223 0.149 0.000 2.346 233 L HA 0.896 5.236 4.340 -0.000 0.000 0.276 233 L C 0.015 176.905 176.870 0.034 0.000 1.006 233 L CA -0.590 54.283 54.840 0.056 0.000 0.817 233 L CB 1.676 43.722 42.059 -0.021 0.000 1.272 233 L HN 0.889 nan 8.230 nan 0.000 0.421 234 G N 0.394 109.215 108.800 0.036 0.000 2.351 234 G HA2 0.241 4.201 3.960 -0.000 0.000 0.353 234 G HA3 0.241 4.201 3.960 -0.000 0.000 0.353 234 G C -1.031 173.887 174.900 0.030 0.000 1.358 234 G CA -0.468 44.645 45.100 0.023 0.000 0.995 234 G HN 0.775 nan 8.290 nan 0.000 0.611 235 D N -0.741 119.672 120.400 0.022 0.000 2.449 235 D HA 0.419 5.059 4.640 -0.000 0.000 0.236 235 D C 1.241 177.557 176.300 0.027 0.000 1.149 235 D CA 1.010 55.023 54.000 0.023 0.000 0.878 235 D CB 0.449 41.259 40.800 0.017 0.000 1.198 235 D HN 0.883 nan 8.370 nan 0.000 0.446 236 E N -0.602 119.616 120.200 0.029 0.000 2.160 236 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 236 E C 1.757 178.374 176.600 0.028 0.000 0.991 236 E CA 1.664 58.084 56.400 0.033 0.000 0.810 236 E CB 0.212 29.929 29.700 0.027 0.000 0.742 236 E HN 0.581 nan 8.360 nan 0.000 0.466 237 E N -0.374 119.839 120.200 0.020 0.000 2.076 237 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 237 E C 1.870 178.475 176.600 0.010 0.000 0.979 237 E CA 1.829 58.238 56.400 0.015 0.000 0.807 237 E CB -0.374 29.333 29.700 0.012 0.000 0.761 237 E HN 0.158 nan 8.360 nan 0.000 0.454 238 T N 0.268 114.827 114.554 0.007 0.000 2.684 238 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 238 T C 1.922 176.613 174.700 -0.015 0.000 1.036 238 T CA 1.635 63.732 62.100 -0.005 0.000 1.148 238 T CB -0.474 68.391 68.868 -0.005 0.000 0.863 238 T HN 0.007 nan 8.240 nan 0.000 0.436 239 V N 1.221 121.139 119.914 0.006 0.000 2.237 239 V HA -0.164 3.955 4.120 -0.000 0.000 0.245 239 V C 2.711 178.816 176.094 0.018 0.000 1.046 239 V CA 1.605 63.916 62.300 0.018 0.000 1.007 239 V CB -0.605 31.280 31.823 0.103 0.000 0.638 239 V HN 0.341 nan 8.190 nan 0.000 0.445 240 R N 0.171 120.692 120.500 0.034 0.000 2.115 240 R HA -0.278 4.062 4.340 -0.000 0.000 0.239 240 R C 2.511 178.817 176.300 0.010 0.000 1.133 240 R CA 2.493 58.611 56.100 0.031 0.000 0.935 240 R CB -0.446 29.870 30.300 0.026 0.000 0.853 240 R HN 0.489 nan 8.270 nan 0.000 0.433 241 K N -0.314 120.086 120.400 -0.001 0.000 2.074 241 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 241 K C 1.896 178.480 176.600 -0.026 0.000 1.048 241 K CA 1.661 57.942 56.287 -0.010 0.000 0.926 241 K CB -0.134 32.360 32.500 -0.010 0.000 0.713 241 K HN 0.247 nan 8.250 nan 0.000 0.444 242 A N 1.209 123.999 122.820 -0.050 0.000 1.873 242 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 242 A C 2.103 179.632 177.584 -0.091 0.000 1.186 242 A CA 1.561 53.545 52.037 -0.088 0.000 0.616 242 A CB -0.454 18.457 19.000 -0.149 0.000 0.823 242 A HN 0.353 nan 8.150 nan 0.000 0.442 243 M N -0.023 119.533 119.600 -0.075 0.000 2.337 243 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 243 M C 1.262 177.559 176.300 -0.005 0.000 1.067 243 M CA 1.368 56.650 55.300 -0.030 0.000 1.074 243 M CB -0.709 31.924 32.600 0.055 0.000 1.395 243 M HN 0.576 nan 8.290 nan 0.000 0.431 244 E N 1.465 121.660 120.200 -0.008 0.000 2.069 244 E HA 0.617 4.967 4.350 -0.000 0.000 0.254 244 E C -0.030 176.565 176.600 -0.007 0.000 1.088 244 E CA 0.235 56.636 56.400 0.000 0.000 1.017 244 E CB -0.188 29.515 29.700 0.004 0.000 1.226 244 E HN 0.492 nan 8.360 nan 0.000 0.458 245 A N 0.000 122.815 122.820 -0.008 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 245 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486