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 3h2o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKWDYDLRCG EYTLNLNEKT LIMGILNVTP XXXXDGGSYN EVDAAVRHAK DATA SEQUENCE EMRDEGAHII DIGGEXXXXX XXXVSVEEEI KRVVPMIQAV SKEVKLPISI DATA SEQUENCE DTYKAEVAKQ AIEAGAHIIN DIWGAKAEPK IAEVAAHYDV PIILMHNRDN DATA SEQUENCE MNYRNLMADM IADLYDSIKI AKDAGVRDEN IILDPGIGFA KTPEQNLEAM DATA SEQUENCE RNLEQLNVLG YPVLLGTSRK SFIGHVLDLP VEERLEGTGA TVCLGIEKGC DATA SEQUENCE EFVRVHDVKE MSRMAKMMDA MIGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.233 176.300 -0.111 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 K N -0.673 119.614 120.400 -0.188 0.000 2.358 2 K HA 0.835 5.155 4.320 -0.000 0.000 0.260 2 K C -1.352 175.127 176.600 -0.202 0.000 0.956 2 K CA -0.647 55.567 56.287 -0.123 0.000 0.834 2 K CB 1.534 33.979 32.500 -0.092 0.000 1.102 2 K HN 0.510 nan 8.250 nan 0.000 0.431 3 W N 3.115 124.417 121.300 0.004 0.000 2.429 3 W HA 0.168 4.828 4.660 -0.000 0.000 0.314 3 W C -0.001 176.569 176.519 0.084 0.000 1.062 3 W CA -0.573 56.799 57.345 0.045 0.000 1.211 3 W CB 1.483 30.912 29.460 -0.051 0.000 1.305 3 W HN 0.747 nan 8.180 nan 0.000 0.476 4 D N 1.592 122.219 120.400 0.379 0.000 2.338 4 D HA -0.037 4.603 4.640 -0.000 0.000 0.239 4 D C -0.237 176.280 176.300 0.362 0.000 1.095 4 D CA 0.265 54.426 54.000 0.268 0.000 0.888 4 D CB -0.704 40.195 40.800 0.165 0.000 0.899 4 D HN 0.424 nan 8.370 nan 0.000 0.525 5 Y N -2.204 118.203 120.300 0.177 0.000 2.638 5 Y HA 0.566 5.116 4.550 -0.000 0.000 0.335 5 Y C -1.625 174.325 175.900 0.083 0.000 1.155 5 Y CA -1.519 56.653 58.100 0.120 0.000 1.046 5 Y CB 1.115 39.643 38.460 0.114 0.000 1.303 5 Y HN -0.319 nan 8.280 nan 0.000 0.460 6 D N 1.740 122.105 120.400 -0.058 0.000 2.340 6 D HA 0.295 4.935 4.640 -0.000 0.000 0.243 6 D C -0.694 175.518 176.300 -0.147 0.000 0.988 6 D CA -0.567 53.321 54.000 -0.188 0.000 0.959 6 D CB 2.580 43.352 40.800 -0.046 0.000 1.226 6 D HN 0.663 nan 8.370 nan 0.000 0.509 7 L N 2.121 123.251 121.223 -0.155 0.000 2.415 7 L HA 0.074 4.414 4.340 -0.000 0.000 0.269 7 L C 0.346 177.241 176.870 0.043 0.000 1.244 7 L CA -0.285 54.542 54.840 -0.022 0.000 1.113 7 L CB -0.325 41.725 42.059 -0.015 0.000 1.352 7 L HN 0.037 nan 8.230 nan 0.000 0.433 8 R N 1.458 122.006 120.500 0.079 0.000 2.537 8 R HA -0.034 4.306 4.340 -0.000 0.000 0.281 8 R C -0.248 176.107 176.300 0.091 0.000 0.988 8 R CA 0.113 56.261 56.100 0.080 0.000 1.077 8 R CB 0.089 30.439 30.300 0.084 0.000 0.932 8 R HN 0.516 nan 8.270 nan 0.000 0.409 9 C N 2.808 122.168 119.300 0.100 0.000 3.482 9 C HA 0.303 4.763 4.460 -0.000 0.000 0.208 9 C C 1.274 176.361 174.990 0.161 0.000 1.306 9 C CA -0.164 58.946 59.018 0.154 0.000 1.254 9 C CB -0.312 27.540 27.740 0.187 0.000 1.832 9 C HN 1.055 nan 8.230 nan 0.000 0.554 10 G N 3.115 111.971 108.800 0.094 0.000 2.646 10 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.324 10 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.324 10 G C 0.736 175.601 174.900 -0.058 0.000 1.195 10 G CA 1.423 46.540 45.100 0.028 0.000 0.976 10 G HN 0.579 nan 8.290 nan 0.000 0.546 11 E N -0.017 120.057 120.200 -0.210 0.000 2.318 11 E HA 0.294 4.644 4.350 -0.000 0.000 0.193 11 E C 0.551 176.952 176.600 -0.331 0.000 0.998 11 E CA 0.649 56.857 56.400 -0.320 0.000 0.859 11 E CB 0.032 29.488 29.700 -0.407 0.000 0.812 11 E HN 0.636 nan 8.360 nan 0.000 0.492 12 Y N 0.968 121.287 120.300 0.031 0.000 2.323 12 Y HA 0.452 5.002 4.550 -0.000 0.000 0.331 12 Y C 0.146 176.043 175.900 -0.004 0.000 1.092 12 Y CA -1.058 57.036 58.100 -0.009 0.000 1.150 12 Y CB 1.371 39.793 38.460 -0.062 0.000 1.200 12 Y HN -0.280 nan 8.280 nan 0.000 0.472 13 T N 4.571 119.206 114.554 0.135 0.000 2.797 13 T HA 0.535 4.885 4.350 -0.000 0.000 0.279 13 T C -0.462 174.255 174.700 0.028 0.000 0.991 13 T CA -0.797 61.344 62.100 0.069 0.000 0.979 13 T CB 0.763 69.654 68.868 0.039 0.000 0.943 13 T HN 0.413 nan 8.240 nan 0.000 0.444 14 L N 3.595 124.819 121.223 0.003 0.000 2.282 14 L HA 0.482 4.822 4.340 -0.000 0.000 0.288 14 L C 0.467 177.273 176.870 -0.107 0.000 1.033 14 L CA -0.832 53.980 54.840 -0.047 0.000 0.807 14 L CB 0.973 43.032 42.059 0.001 0.000 1.209 14 L HN 0.599 nan 8.230 nan 0.000 0.423 15 N N 3.550 122.167 118.700 -0.139 0.000 2.424 15 N HA 0.270 5.010 4.740 -0.000 0.000 0.271 15 N C 0.307 175.696 175.510 -0.202 0.000 0.985 15 N CA -0.395 52.567 53.050 -0.147 0.000 0.921 15 N CB 1.868 40.294 38.487 -0.103 0.000 1.149 15 N HN 0.613 nan 8.380 nan 0.000 0.492 16 L N 3.019 124.095 121.223 -0.245 0.000 2.509 16 L HA 0.126 4.466 4.340 -0.000 0.000 0.222 16 L C 1.739 178.518 176.870 -0.152 0.000 1.123 16 L CA 0.296 54.927 54.840 -0.349 0.000 0.856 16 L CB -0.030 41.624 42.059 -0.675 0.000 0.985 16 L HN 0.548 nan 8.230 nan 0.000 0.456 17 N N -0.151 118.523 118.700 -0.044 0.000 2.439 17 N HA -0.094 4.646 4.740 -0.000 0.000 0.176 17 N C 1.635 177.132 175.510 -0.022 0.000 1.029 17 N CA 0.892 53.962 53.050 0.034 0.000 0.886 17 N CB 0.258 38.788 38.487 0.072 0.000 1.057 17 N HN 0.488 nan 8.380 nan 0.000 0.437 18 E N 1.868 122.034 120.200 -0.058 0.000 2.031 18 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 18 E C 0.289 176.847 176.600 -0.070 0.000 0.994 18 E CA 1.035 57.399 56.400 -0.061 0.000 0.800 18 E CB -0.034 29.623 29.700 -0.071 0.000 0.752 18 E HN 0.240 nan 8.360 nan 0.000 0.447 19 K N -0.083 120.250 120.400 -0.111 0.000 2.536 19 K HA 0.315 4.635 4.320 -0.000 0.000 0.269 19 K C -1.145 175.374 176.600 -0.135 0.000 0.965 19 K CA -0.789 55.438 56.287 -0.099 0.000 0.860 19 K CB 1.520 33.971 32.500 -0.082 0.000 1.423 19 K HN -0.195 nan 8.250 nan 0.000 0.438 20 T N 2.279 116.779 114.554 -0.090 0.000 2.908 20 T HA 0.093 4.443 4.350 -0.000 0.000 0.301 20 T C 0.363 175.029 174.700 -0.056 0.000 1.019 20 T CA -0.064 61.971 62.100 -0.108 0.000 1.152 20 T CB -0.057 68.786 68.868 -0.042 0.000 0.966 20 T HN 0.282 nan 8.240 nan 0.000 0.540 21 L N 4.046 125.187 121.223 -0.137 0.000 2.334 21 L HA 0.484 4.824 4.340 -0.000 0.000 0.277 21 L C 0.135 177.134 176.870 0.215 0.000 1.075 21 L CA -0.925 53.971 54.840 0.093 0.000 0.804 21 L CB 0.797 42.845 42.059 -0.019 0.000 1.174 21 L HN 0.424 nan 8.230 nan 0.000 0.438 22 I N 3.648 124.382 120.570 0.275 0.000 2.441 22 I HA 0.337 4.507 4.170 -0.000 0.000 0.295 22 I C -0.149 175.981 176.117 0.022 0.000 0.994 22 I CA -0.309 61.020 61.300 0.048 0.000 1.144 22 I CB 1.846 39.766 38.000 -0.133 0.000 1.314 22 I HN 0.659 nan 8.210 nan 0.000 0.445 23 M N 4.750 124.359 119.600 0.015 0.000 2.065 23 M HA 0.347 4.827 4.480 -0.000 0.000 0.308 23 M C 0.100 176.359 176.300 -0.069 0.000 0.939 23 M CA -0.408 54.880 55.300 -0.021 0.000 0.890 23 M CB 1.005 33.601 32.600 -0.007 0.000 1.383 23 M HN 0.767 nan 8.290 nan 0.000 0.381 24 G N 4.414 113.154 108.800 -0.100 0.000 2.334 24 G HA2 0.315 4.275 3.960 -0.000 0.000 0.261 24 G HA3 0.315 4.275 3.960 -0.000 0.000 0.261 24 G C -0.092 174.746 174.900 -0.103 0.000 1.257 24 G CA -0.413 44.615 45.100 -0.119 0.000 0.935 24 G HN 0.760 nan 8.290 nan 0.000 0.480 25 I N 1.889 122.404 120.570 -0.091 0.000 2.533 25 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 25 I C 0.515 176.660 176.117 0.047 0.000 1.109 25 I CA -0.384 60.893 61.300 -0.039 0.000 1.412 25 I CB 0.891 38.837 38.000 -0.091 0.000 1.396 25 I HN 0.249 nan 8.210 nan 0.000 0.543 26 L N 7.002 128.262 121.223 0.061 0.000 2.371 26 L HA 0.220 4.560 4.340 -0.000 0.000 0.272 26 L C 0.260 177.249 176.870 0.197 0.000 1.124 26 L CA 0.116 55.035 54.840 0.131 0.000 0.816 26 L CB 0.488 42.592 42.059 0.076 0.000 1.129 26 L HN 0.502 nan 8.230 nan 0.000 0.448 27 N N 2.986 121.868 118.700 0.304 0.000 2.401 27 N HA 0.118 4.858 4.740 -0.000 0.000 0.255 27 N C -0.015 175.530 175.510 0.059 0.000 1.110 27 N CA 0.148 53.273 53.050 0.126 0.000 0.949 27 N CB 0.954 39.362 38.487 -0.133 0.000 1.110 27 N HN 0.439 nan 8.380 nan 0.000 0.490 28 V N 2.484 122.426 119.914 0.047 0.000 3.159 28 V HA 0.315 4.435 4.120 -0.000 0.000 0.333 28 V C 1.207 177.310 176.094 0.015 0.000 1.424 28 V CA 0.549 62.869 62.300 0.033 0.000 1.125 28 V CB -0.618 31.233 31.823 0.047 0.000 1.075 28 V HN 0.824 nan 8.190 nan 0.000 0.482 29 T N 1.234 115.789 114.554 0.001 0.000 2.589 29 T HA 0.396 4.746 4.350 -0.000 0.000 0.342 29 T C -1.252 173.442 174.700 -0.010 0.000 1.044 29 T CA -0.357 61.739 62.100 -0.007 0.000 1.020 29 T CB -0.562 68.294 68.868 -0.020 0.000 1.070 29 T HN 0.324 nan 8.240 nan 0.000 0.524 36 G N -0.865 107.940 108.800 0.008 0.000 2.358 36 G HA2 0.479 4.439 3.960 -0.000 0.000 0.301 36 G HA3 0.479 4.439 3.960 -0.000 0.000 0.301 36 G C 0.690 175.599 174.900 0.014 0.000 1.539 36 G CA 0.587 45.692 45.100 0.008 0.000 0.893 36 G HN 0.963 nan 8.290 nan 0.000 0.636 37 G N -0.335 108.474 108.800 0.015 0.000 2.435 37 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.245 37 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.245 37 G C 1.341 176.266 174.900 0.042 0.000 1.073 37 G CA 1.498 46.613 45.100 0.026 0.000 0.638 37 G HN 2.551 nan 8.290 nan 0.000 0.521 38 S N 0.490 116.215 115.700 0.042 0.000 2.642 38 S HA 0.099 4.569 4.470 -0.000 0.000 0.308 38 S C 1.022 175.673 174.600 0.086 0.000 1.255 38 S CA 0.757 58.997 58.200 0.067 0.000 1.057 38 S CB 0.544 63.775 63.200 0.052 0.000 0.785 38 S HN 1.257 nan 8.310 nan 0.000 0.500 39 Y N 4.217 124.520 120.300 0.005 0.000 2.172 39 Y HA -0.339 4.211 4.550 -0.000 0.000 0.280 39 Y C 1.997 177.900 175.900 0.006 0.000 1.209 39 Y CA 2.590 60.693 58.100 0.006 0.000 1.171 39 Y CB -0.554 37.908 38.460 0.005 0.000 0.965 39 Y HN 0.784 nan 8.280 nan 0.000 0.520 40 N N 0.304 118.989 118.700 -0.026 0.000 2.080 40 N HA -0.188 4.552 4.740 -0.000 0.000 0.189 40 N C 1.889 177.312 175.510 -0.145 0.000 1.036 40 N CA 1.884 54.873 53.050 -0.101 0.000 0.846 40 N CB -0.493 37.996 38.487 0.004 0.000 1.015 40 N HN 0.770 nan 8.380 nan 0.000 0.423 41 E N 0.524 120.676 120.200 -0.080 0.000 2.047 41 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 41 E C 2.023 178.567 176.600 -0.093 0.000 0.987 41 E CA 1.157 57.515 56.400 -0.069 0.000 0.799 41 E CB -0.468 29.213 29.700 -0.032 0.000 0.752 41 E HN 0.014 nan 8.360 nan 0.000 0.449 42 V N 3.004 122.857 119.914 -0.103 0.000 2.261 42 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 42 V C 2.518 178.519 176.094 -0.154 0.000 1.047 42 V CA 2.226 64.469 62.300 -0.094 0.000 1.015 42 V CB -0.854 30.938 31.823 -0.052 0.000 0.642 42 V HN 0.401 nan 8.190 nan 0.000 0.446 43 D N 0.630 120.836 120.400 -0.323 0.000 2.157 43 D HA -0.281 4.359 4.640 -0.000 0.000 0.191 43 D C 2.103 178.288 176.300 -0.193 0.000 1.004 43 D CA 2.180 55.961 54.000 -0.364 0.000 0.854 43 D CB 0.099 40.429 40.800 -0.784 0.000 0.936 43 D HN 0.410 nan 8.370 nan 0.000 0.446 44 A N 1.132 123.849 122.820 -0.172 0.000 1.883 44 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 44 A C 2.562 180.121 177.584 -0.041 0.000 1.186 44 A CA 2.845 54.822 52.037 -0.100 0.000 0.624 44 A CB -1.052 17.891 19.000 -0.095 0.000 0.822 44 A HN 0.408 nan 8.150 nan 0.000 0.444 45 A N -0.563 122.241 122.820 -0.027 0.000 1.883 45 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 45 A C 2.204 179.813 177.584 0.042 0.000 1.186 45 A CA 1.951 54.006 52.037 0.031 0.000 0.624 45 A CB -1.117 17.893 19.000 0.017 0.000 0.822 45 A HN 0.503 nan 8.150 nan 0.000 0.444 46 V N 0.425 120.339 119.914 -0.000 0.000 2.469 46 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 46 V C 2.636 178.738 176.094 0.013 0.000 1.064 46 V CA 2.088 64.388 62.300 0.001 0.000 1.066 46 V CB -0.902 30.913 31.823 -0.015 0.000 0.667 46 V HN 0.490 nan 8.190 nan 0.000 0.461 47 R N -0.885 119.625 120.500 0.017 0.000 2.090 47 R HA -0.086 4.254 4.340 -0.000 0.000 0.228 47 R C 2.240 178.591 176.300 0.086 0.000 1.110 47 R CA 1.368 57.486 56.100 0.030 0.000 0.973 47 R CB -0.609 29.696 30.300 0.008 0.000 0.869 47 R HN 0.675 nan 8.270 nan 0.000 0.440 48 H N 0.408 119.461 119.070 -0.028 0.000 2.363 48 H HA 0.003 4.559 4.556 -0.000 0.000 0.301 48 H C 1.925 177.240 175.328 -0.022 0.000 1.074 48 H CA 1.036 57.072 56.048 -0.021 0.000 1.354 48 H CB 0.330 30.083 29.762 -0.016 0.000 1.397 48 H HN 0.213 nan 8.280 nan 0.000 0.516 49 A N 1.214 124.037 122.820 0.005 0.000 1.845 49 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 49 A C 2.561 180.102 177.584 -0.071 0.000 1.195 49 A CA 2.489 54.478 52.037 -0.080 0.000 0.616 49 A CB -1.179 17.797 19.000 -0.040 0.000 0.832 49 A HN 0.547 nan 8.150 nan 0.000 0.443 50 K N 0.062 120.444 120.400 -0.030 0.000 2.059 50 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 50 K C 1.960 178.540 176.600 -0.034 0.000 1.050 50 K CA 2.200 58.471 56.287 -0.026 0.000 0.927 50 K CB -1.000 31.497 32.500 -0.006 0.000 0.714 50 K HN 0.749 nan 8.250 nan 0.000 0.447 51 E N -0.218 119.970 120.200 -0.020 0.000 2.051 51 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 51 E C 2.306 178.866 176.600 -0.066 0.000 0.991 51 E CA 1.650 58.040 56.400 -0.017 0.000 0.799 51 E CB -0.185 29.540 29.700 0.041 0.000 0.748 51 E HN 0.678 nan 8.360 nan 0.000 0.449 52 M N 0.205 119.722 119.600 -0.138 0.000 2.159 52 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 52 M C 2.617 178.833 176.300 -0.140 0.000 1.063 52 M CA 1.612 56.808 55.300 -0.174 0.000 1.110 52 M CB -0.456 31.986 32.600 -0.263 0.000 1.374 52 M HN 0.063 nan 8.290 nan 0.000 0.411 53 R N 1.011 121.439 120.500 -0.120 0.000 2.073 53 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 53 R C 1.363 177.613 176.300 -0.085 0.000 1.134 53 R CA 2.199 58.234 56.100 -0.107 0.000 0.952 53 R CB -0.385 29.863 30.300 -0.086 0.000 0.850 53 R HN 0.275 nan 8.270 nan 0.000 0.433 54 D N 0.635 120.997 120.400 -0.062 0.000 2.221 54 D HA -0.142 4.498 4.640 -0.000 0.000 0.204 54 D C 1.521 177.791 176.300 -0.051 0.000 0.982 54 D CA 0.942 54.916 54.000 -0.044 0.000 0.857 54 D CB -0.122 40.661 40.800 -0.027 0.000 0.934 54 D HN 0.345 nan 8.370 nan 0.000 0.475 55 E N -0.434 119.724 120.200 -0.070 0.000 2.427 55 E HA 0.092 4.442 4.350 -0.000 0.000 0.196 55 E C 1.433 177.977 176.600 -0.094 0.000 1.028 55 E CA 0.653 57.010 56.400 -0.072 0.000 0.864 55 E CB 0.288 29.942 29.700 -0.077 0.000 0.813 55 E HN 0.363 nan 8.360 nan 0.000 0.514 56 G N 0.240 108.962 108.800 -0.130 0.000 2.148 56 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.157 56 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.157 56 G C 0.150 174.792 174.900 -0.430 0.000 1.012 56 G CA -0.037 44.953 45.100 -0.184 0.000 0.677 56 G HN 0.435 nan 8.290 nan 0.000 0.506 57 A N -0.322 122.262 122.820 -0.394 0.000 2.317 57 A HA 0.809 5.129 4.320 -0.000 0.000 0.327 57 A C 0.420 177.724 177.584 -0.468 0.000 1.178 57 A CA -0.046 51.708 52.037 -0.472 0.000 0.817 57 A CB 0.590 19.438 19.000 -0.254 0.000 1.189 57 A HN 0.518 nan 8.150 nan 0.000 0.489 58 H N 1.387 120.413 119.070 -0.073 0.000 2.592 58 H HA 0.380 4.936 4.556 -0.000 0.000 0.265 58 H C -0.147 175.106 175.328 -0.123 0.000 0.955 58 H CA 0.450 56.441 56.048 -0.095 0.000 1.175 58 H CB 0.193 29.918 29.762 -0.062 0.000 1.433 58 H HN 0.560 nan 8.280 nan 0.000 0.537 59 I N 0.670 121.215 120.570 -0.041 0.000 2.827 59 I HA 0.278 4.448 4.170 -0.000 0.000 0.298 59 I C -1.198 174.861 176.117 -0.096 0.000 1.235 59 I CA -1.223 60.029 61.300 -0.080 0.000 1.021 59 I CB 3.045 41.019 38.000 -0.044 0.000 1.259 59 I HN -0.124 nan 8.210 nan 0.000 0.427 60 I N 2.641 123.151 120.570 -0.099 0.000 2.339 60 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 60 I C -0.525 175.561 176.117 -0.052 0.000 0.994 60 I CA -0.079 61.172 61.300 -0.082 0.000 1.191 60 I CB 1.122 39.075 38.000 -0.078 0.000 1.343 60 I HN 0.609 nan 8.210 nan 0.000 0.458 61 D N 6.541 126.911 120.400 -0.049 0.000 2.264 61 D HA 0.539 5.179 4.640 -0.000 0.000 0.250 61 D C -0.597 175.700 176.300 -0.006 0.000 1.113 61 D CA -0.021 53.961 54.000 -0.030 0.000 0.871 61 D CB 1.032 41.809 40.800 -0.037 0.000 1.167 61 D HN 0.333 nan 8.370 nan 0.000 0.447 62 I N 2.906 123.479 120.570 0.005 0.000 2.439 62 I HA 0.403 4.573 4.170 -0.000 0.000 0.283 62 I C 0.692 176.823 176.117 0.023 0.000 1.023 62 I CA -0.818 60.493 61.300 0.019 0.000 1.100 62 I CB 2.045 40.055 38.000 0.017 0.000 1.238 62 I HN 0.338 nan 8.210 nan 0.000 0.445 63 G N 3.022 111.844 108.800 0.037 0.000 2.420 63 G HA2 0.430 4.390 3.960 -0.000 0.000 0.284 63 G HA3 0.430 4.390 3.960 -0.000 0.000 0.284 63 G C 0.818 175.742 174.900 0.040 0.000 1.177 63 G CA -0.386 44.741 45.100 0.046 0.000 0.841 63 G HN 0.793 nan 8.290 nan 0.000 0.527 64 G N -1.033 107.790 108.800 0.038 0.000 2.985 64 G HA2 0.525 4.485 3.960 -0.000 0.000 0.209 64 G HA3 0.525 4.485 3.960 -0.000 0.000 0.209 64 G C 0.656 175.592 174.900 0.060 0.000 1.165 64 G CA 1.754 46.873 45.100 0.032 0.000 0.776 64 G HN 1.744 nan 8.290 nan 0.000 0.541 75 S N -0.838 114.861 115.700 -0.000 0.000 2.549 75 S HA 0.219 4.689 4.470 -0.000 0.000 0.278 75 S C 1.370 175.950 174.600 -0.033 0.000 1.344 75 S CA 0.590 58.782 58.200 -0.013 0.000 1.025 75 S CB 0.921 64.115 63.200 -0.010 0.000 0.851 75 S HN 1.951 nan 8.310 nan 0.000 0.530 76 V N 3.127 123.015 119.914 -0.043 0.000 2.261 76 V HA -0.061 4.059 4.120 -0.000 0.000 0.246 76 V C 2.579 178.647 176.094 -0.044 0.000 1.047 76 V CA 2.020 64.285 62.300 -0.059 0.000 1.015 76 V CB -1.479 30.310 31.823 -0.056 0.000 0.642 76 V HN 0.797 nan 8.190 nan 0.000 0.446 77 E N 0.968 121.149 120.200 -0.030 0.000 2.049 77 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 77 E C 2.515 179.103 176.600 -0.020 0.000 1.007 77 E CA 2.123 58.509 56.400 -0.023 0.000 0.809 77 E CB -0.718 28.972 29.700 -0.016 0.000 0.749 77 E HN 0.750 nan 8.360 nan 0.000 0.450 78 E N 0.226 120.416 120.200 -0.016 0.000 2.160 78 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 78 E C 2.050 178.642 176.600 -0.014 0.000 0.991 78 E CA 2.047 58.441 56.400 -0.011 0.000 0.810 78 E CB -1.156 28.540 29.700 -0.005 0.000 0.742 78 E HN 0.538 nan 8.360 nan 0.000 0.466 79 E N 0.644 120.830 120.200 -0.023 0.000 2.046 79 E HA 0.037 4.387 4.350 -0.000 0.000 0.190 79 E C 2.149 178.731 176.600 -0.029 0.000 0.982 79 E CA 0.995 57.378 56.400 -0.029 0.000 0.800 79 E CB -0.578 29.092 29.700 -0.051 0.000 0.756 79 E HN 0.668 nan 8.360 nan 0.000 0.449 80 I N 0.136 120.686 120.570 -0.034 0.000 2.264 80 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 80 I C 2.775 178.880 176.117 -0.020 0.000 1.111 80 I CA 1.962 63.244 61.300 -0.031 0.000 1.382 80 I CB -0.246 37.734 38.000 -0.032 0.000 1.060 80 I HN 0.223 nan 8.210 nan 0.000 0.418 81 K N 1.071 121.462 120.400 -0.015 0.000 2.002 81 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 81 K C 2.674 179.271 176.600 -0.005 0.000 1.048 81 K CA 2.056 58.339 56.287 -0.008 0.000 0.930 81 K CB -0.171 32.326 32.500 -0.005 0.000 0.714 81 K HN 0.234 nan 8.250 nan 0.000 0.438 82 R N 0.298 120.794 120.500 -0.005 0.000 2.081 82 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 82 R C 2.225 178.524 176.300 -0.002 0.000 1.131 82 R CA 2.026 58.126 56.100 -0.001 0.000 0.960 82 R CB -1.337 28.963 30.300 0.000 0.000 0.856 82 R HN 0.229 nan 8.270 nan 0.000 0.436 83 V N -0.656 119.254 119.914 -0.007 0.000 3.523 83 V HA 0.082 4.202 4.120 -0.000 0.000 0.255 83 V C 2.219 178.308 176.094 -0.008 0.000 1.226 83 V CA 0.789 63.085 62.300 -0.006 0.000 1.092 83 V CB 0.668 32.485 31.823 -0.010 0.000 0.817 83 V HN 0.323 nan 8.190 nan 0.000 0.458 84 V N 1.666 121.573 119.914 -0.012 0.000 2.343 84 V HA -0.089 4.031 4.120 -0.000 0.000 0.247 84 V C -0.057 176.035 176.094 -0.003 0.000 1.051 84 V CA 2.731 65.024 62.300 -0.012 0.000 1.036 84 V CB -1.491 30.322 31.823 -0.016 0.000 0.654 84 V HN 0.521 nan 8.190 nan 0.000 0.451 85 P HA -0.114 nan 4.420 nan 0.000 0.216 85 P C 1.994 179.300 177.300 0.011 0.000 1.153 85 P CA 1.252 64.358 63.100 0.009 0.000 0.844 85 P CB -0.143 31.565 31.700 0.012 0.000 0.787 86 M N -0.780 118.824 119.600 0.008 0.000 2.308 86 M HA -0.212 4.268 4.480 -0.000 0.000 0.257 86 M C 2.185 178.494 176.300 0.015 0.000 1.070 86 M CA 2.083 57.388 55.300 0.009 0.000 1.080 86 M CB -1.845 30.760 32.600 0.008 0.000 1.274 86 M HN -0.033 nan 8.290 nan 0.000 0.434 87 I N -0.477 120.101 120.570 0.014 0.000 2.099 87 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 87 I C 2.328 178.463 176.117 0.030 0.000 1.066 87 I CA 1.568 62.882 61.300 0.023 0.000 1.324 87 I CB -1.027 36.979 38.000 0.010 0.000 1.037 87 I HN 0.430 nan 8.210 nan 0.000 0.401 88 Q N 0.324 120.136 119.800 0.020 0.000 2.515 88 Q HA -0.144 4.196 4.340 -0.000 0.000 0.215 88 Q C 2.021 178.041 176.000 0.032 0.000 0.983 88 Q CA 1.202 57.019 55.803 0.024 0.000 0.905 88 Q CB -0.034 28.714 28.738 0.016 0.000 0.961 88 Q HN 0.618 nan 8.270 nan 0.000 0.503 89 A N -1.079 121.760 122.820 0.031 0.000 1.944 89 A HA 0.010 4.330 4.320 -0.000 0.000 0.207 89 A C 1.997 179.602 177.584 0.036 0.000 1.265 89 A CA 0.336 52.393 52.037 0.032 0.000 0.712 89 A CB -0.060 18.953 19.000 0.022 0.000 0.915 89 A HN 0.176 nan 8.150 nan 0.000 0.470 90 V N 0.340 120.274 119.914 0.035 0.000 2.229 90 V HA -0.217 3.903 4.120 -0.000 0.000 0.243 90 V C 2.708 178.839 176.094 0.061 0.000 1.042 90 V CA 2.188 64.508 62.300 0.034 0.000 1.000 90 V CB -1.449 30.388 31.823 0.024 0.000 0.637 90 V HN 0.694 nan 8.190 nan 0.000 0.446 91 S N 1.217 116.971 115.700 0.091 0.000 2.444 91 S HA -0.494 3.976 4.470 -0.000 0.000 0.274 91 S C 2.089 176.759 174.600 0.116 0.000 1.130 91 S CA 3.143 61.428 58.200 0.141 0.000 1.243 91 S CB -0.617 62.652 63.200 0.114 0.000 1.166 91 S HN 0.630 nan 8.310 nan 0.000 0.439 92 K N 0.682 121.128 120.400 0.076 0.000 2.148 92 K HA 0.052 4.372 4.320 -0.000 0.000 0.204 92 K C 2.104 178.742 176.600 0.062 0.000 1.050 92 K CA 1.948 58.274 56.287 0.064 0.000 0.942 92 K CB -0.291 32.238 32.500 0.048 0.000 0.724 92 K HN 0.699 nan 8.250 nan 0.000 0.446 93 E N -0.775 119.458 120.200 0.055 0.000 2.340 93 E HA 0.106 4.456 4.350 -0.000 0.000 0.198 93 E C -0.634 175.991 176.600 0.041 0.000 0.961 93 E CA 0.033 56.460 56.400 0.045 0.000 0.905 93 E CB 0.976 30.697 29.700 0.034 0.000 0.884 93 E HN -0.022 nan 8.360 nan 0.000 0.491 94 V N 2.534 122.472 119.914 0.040 0.000 2.459 94 V HA 0.210 4.330 4.120 -0.000 0.000 0.295 94 V C -0.137 175.971 176.094 0.024 0.000 1.029 94 V CA -0.881 61.426 62.300 0.012 0.000 0.874 94 V CB 1.685 33.493 31.823 -0.025 0.000 0.985 94 V HN -0.002 nan 8.190 nan 0.000 0.438 95 K N 6.269 126.671 120.400 0.004 0.000 2.180 95 K HA 0.610 4.930 4.320 -0.000 0.000 0.250 95 K C -0.979 175.421 176.600 -0.334 0.000 1.135 95 K CA 0.094 56.396 56.287 0.026 0.000 1.037 95 K CB 0.388 32.968 32.500 0.134 0.000 1.624 95 K HN 0.529 nan 8.250 nan 0.000 0.382 96 L N 1.784 122.630 121.223 -0.628 0.000 2.600 96 L HA 0.480 4.820 4.340 -0.000 0.000 0.257 96 L C -2.636 173.597 176.870 -1.062 0.000 1.048 96 L CA -2.324 51.933 54.840 -0.972 0.000 0.869 96 L CB 2.790 44.591 42.059 -0.431 0.000 1.482 96 L HN 0.175 nan 8.230 nan 0.000 0.408 97 P HA 0.372 nan 4.420 nan 0.000 0.281 97 P C -1.209 175.898 177.300 -0.323 0.000 1.249 97 P CA -0.306 62.374 63.100 -0.700 0.000 0.810 97 P CB 1.431 32.891 31.700 -0.400 0.000 1.008 98 I N 1.525 122.037 120.570 -0.097 0.000 2.378 98 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 98 I C 0.312 176.501 176.117 0.119 0.000 0.992 98 I CA -0.206 61.147 61.300 0.087 0.000 1.154 98 I CB 1.315 39.429 38.000 0.189 0.000 1.315 98 I HN 0.330 nan 8.210 nan 0.000 0.448 99 S N 6.541 122.257 115.700 0.027 0.000 2.437 99 S HA 0.677 5.147 4.470 -0.000 0.000 0.305 99 S C -0.393 174.208 174.600 0.001 0.000 1.109 99 S CA -0.733 57.471 58.200 0.007 0.000 1.099 99 S CB 1.208 64.381 63.200 -0.044 0.000 1.004 99 S HN 0.477 nan 8.310 nan 0.000 0.475 100 I N 2.078 122.648 120.570 -0.001 0.000 2.441 100 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 100 I C -0.301 175.812 176.117 -0.007 0.000 1.049 100 I CA -0.045 61.251 61.300 -0.007 0.000 1.381 100 I CB 0.754 38.742 38.000 -0.021 0.000 1.409 100 I HN 0.737 nan 8.210 nan 0.000 0.523 101 D N 5.999 126.402 120.400 0.006 0.000 2.639 101 D HA 0.183 4.823 4.640 -0.000 0.000 0.233 101 D C -0.399 175.930 176.300 0.049 0.000 1.161 101 D CA 0.046 54.060 54.000 0.024 0.000 1.003 101 D CB 0.024 40.844 40.800 0.033 0.000 1.034 101 D HN 0.644 nan 8.370 nan 0.000 0.514 102 T N 0.789 115.367 114.554 0.039 0.000 2.927 102 T HA 0.426 4.776 4.350 -0.000 0.000 0.286 102 T C -0.115 174.664 174.700 0.132 0.000 1.040 102 T CA -0.643 61.471 62.100 0.025 0.000 1.010 102 T CB 0.757 69.593 68.868 -0.054 0.000 1.177 102 T HN 0.249 nan 8.240 nan 0.000 0.546 103 Y N 0.282 120.628 120.300 0.077 0.000 2.738 103 Y HA 0.537 5.087 4.550 -0.000 0.000 0.249 103 Y C -0.318 175.619 175.900 0.061 0.000 1.153 103 Y CA -0.952 57.215 58.100 0.112 0.000 1.165 103 Y CB -0.073 38.544 38.460 0.262 0.000 1.235 103 Y HN 0.485 nan 8.280 nan 0.000 0.559 104 K N 0.055 120.383 120.400 -0.120 0.000 2.535 104 K HA 0.801 5.121 4.320 -0.000 0.000 0.250 104 K C 0.394 176.949 176.600 -0.076 0.000 0.948 104 K CA -0.427 55.782 56.287 -0.129 0.000 0.796 104 K CB 2.189 34.511 32.500 -0.297 0.000 1.216 104 K HN -0.003 nan 8.250 nan 0.000 0.432 105 A N 2.378 125.178 122.820 -0.033 0.000 1.882 105 A HA -0.318 4.002 4.320 -0.000 0.000 0.220 105 A C 1.976 179.539 177.584 -0.036 0.000 1.253 105 A CA 2.286 54.311 52.037 -0.020 0.000 0.664 105 A CB -0.671 18.325 19.000 -0.008 0.000 0.838 105 A HN 0.895 nan 8.150 nan 0.000 0.460 106 E N -0.584 119.588 120.200 -0.046 0.000 2.070 106 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 106 E C 2.091 178.654 176.600 -0.061 0.000 1.004 106 E CA 1.401 57.772 56.400 -0.048 0.000 0.805 106 E CB -0.648 29.023 29.700 -0.048 0.000 0.744 106 E HN 0.357 nan 8.360 nan 0.000 0.451 107 V N 0.573 120.439 119.914 -0.080 0.000 2.427 107 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 107 V C 2.286 178.332 176.094 -0.080 0.000 1.051 107 V CA 1.698 63.948 62.300 -0.084 0.000 1.048 107 V CB -0.898 30.858 31.823 -0.111 0.000 0.666 107 V HN 0.324 nan 8.190 nan 0.000 0.456 108 A N -0.312 122.463 122.820 -0.075 0.000 1.933 108 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 108 A C 2.379 179.890 177.584 -0.121 0.000 1.175 108 A CA 2.056 54.047 52.037 -0.077 0.000 0.628 108 A CB -0.419 18.554 19.000 -0.045 0.000 0.814 108 A HN 0.475 nan 8.150 nan 0.000 0.444 109 K N -0.557 119.778 120.400 -0.108 0.000 2.001 109 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 109 K C 2.151 178.630 176.600 -0.203 0.000 1.048 109 K CA 1.698 57.890 56.287 -0.159 0.000 0.932 109 K CB -0.226 32.250 32.500 -0.040 0.000 0.715 109 K HN 0.568 nan 8.250 nan 0.000 0.437 110 Q N -0.255 119.475 119.800 -0.117 0.000 2.297 110 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 110 Q C 1.857 177.793 176.000 -0.107 0.000 0.962 110 Q CA 0.873 56.618 55.803 -0.096 0.000 0.879 110 Q CB 0.062 28.765 28.738 -0.057 0.000 0.947 110 Q HN 0.396 nan 8.270 nan 0.000 0.462 111 A N 0.919 123.669 122.820 -0.116 0.000 1.858 111 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 111 A C 1.934 179.432 177.584 -0.142 0.000 1.190 111 A CA 1.379 53.354 52.037 -0.103 0.000 0.617 111 A CB -0.602 18.346 19.000 -0.086 0.000 0.827 111 A HN 0.361 nan 8.150 nan 0.000 0.443 112 I N -0.282 120.153 120.570 -0.226 0.000 2.546 112 I HA -0.081 4.089 4.170 -0.000 0.000 0.255 112 I C 2.863 178.815 176.117 -0.275 0.000 1.163 112 I CA 1.164 62.288 61.300 -0.294 0.000 1.457 112 I CB -0.693 37.045 38.000 -0.437 0.000 1.092 112 I HN 0.483 nan 8.210 nan 0.000 0.434 113 E N 1.672 121.722 120.200 -0.251 0.000 2.150 113 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 113 E C 2.350 178.901 176.600 -0.082 0.000 0.985 113 E CA 1.400 57.724 56.400 -0.126 0.000 0.814 113 E CB -0.692 28.961 29.700 -0.079 0.000 0.752 113 E HN 0.614 nan 8.360 nan 0.000 0.466 114 A N -0.703 122.065 122.820 -0.087 0.000 1.898 114 A HA 0.411 4.731 4.320 -0.000 0.000 0.216 114 A C 2.304 179.854 177.584 -0.057 0.000 1.181 114 A CA 2.125 54.129 52.037 -0.054 0.000 0.620 114 A CB -0.024 18.951 19.000 -0.043 0.000 0.819 114 A HN 1.459 nan 8.150 nan 0.000 0.442 115 G N -3.023 105.717 108.800 -0.099 0.000 3.216 115 G HA2 0.421 4.381 3.960 -0.000 0.000 0.221 115 G HA3 0.421 4.381 3.960 -0.000 0.000 0.221 115 G C 0.174 174.950 174.900 -0.207 0.000 0.949 115 G CA 0.197 45.219 45.100 -0.130 0.000 0.952 115 G HN 1.067 nan 8.290 nan 0.000 0.657 116 A N -0.415 122.299 122.820 -0.177 0.000 2.296 116 A HA 0.770 5.090 4.320 -0.000 0.000 0.264 116 A C 0.742 178.170 177.584 -0.261 0.000 1.097 116 A CA 0.703 52.685 52.037 -0.091 0.000 0.811 116 A CB 0.554 19.522 19.000 -0.053 0.000 1.072 116 A HN 0.446 nan 8.150 nan 0.000 0.495 117 H N -0.787 118.283 119.070 -0.001 0.000 2.573 117 H HA 0.410 4.966 4.556 -0.000 0.000 0.236 117 H C -0.533 174.795 175.328 0.000 0.000 0.907 117 H CA 0.264 56.324 56.048 0.019 0.000 1.058 117 H CB 0.393 30.199 29.762 0.073 0.000 1.417 117 H HN 0.413 nan 8.280 nan 0.000 0.425 118 I N 1.705 122.341 120.570 0.110 0.000 2.466 118 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 118 I C -1.003 175.108 176.117 -0.011 0.000 1.026 118 I CA -0.665 60.651 61.300 0.027 0.000 1.078 118 I CB 2.708 40.695 38.000 -0.020 0.000 1.249 118 I HN -0.015 nan 8.210 nan 0.000 0.429 119 I N 5.240 125.796 120.570 -0.024 0.000 2.331 119 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 119 I C 0.025 176.114 176.117 -0.045 0.000 0.998 119 I CA -0.193 61.091 61.300 -0.028 0.000 1.267 119 I CB 1.033 39.023 38.000 -0.017 0.000 1.386 119 I HN 0.500 nan 8.210 nan 0.000 0.476 120 N N 4.809 123.484 118.700 -0.041 0.000 2.609 120 N HA 0.156 4.896 4.740 -0.000 0.000 0.234 120 N C -1.228 174.267 175.510 -0.024 0.000 1.001 120 N CA -0.464 52.552 53.050 -0.057 0.000 0.926 120 N CB 0.561 39.004 38.487 -0.072 0.000 1.130 120 N HN 0.408 nan 8.380 nan 0.000 0.510 121 D N 2.913 123.296 120.400 -0.029 0.000 2.280 121 D HA 0.131 4.771 4.640 -0.000 0.000 0.236 121 D C 1.134 177.387 176.300 -0.079 0.000 1.082 121 D CA -0.605 53.404 54.000 0.015 0.000 0.834 121 D CB 0.770 41.605 40.800 0.059 0.000 1.100 121 D HN 0.626 nan 8.370 nan 0.000 0.486 122 I N 0.091 120.592 120.570 -0.115 0.000 3.735 122 I HA 0.328 4.498 4.170 -0.000 0.000 0.310 122 I C 0.165 175.936 176.117 -0.577 0.000 1.270 122 I CA -0.232 60.818 61.300 -0.416 0.000 1.207 122 I CB -0.070 37.659 38.000 -0.451 0.000 1.013 122 I HN 0.258 nan 8.210 nan 0.000 0.452 123 W N 1.322 122.533 121.300 -0.148 0.000 2.324 123 W HA 0.440 5.100 4.660 -0.000 0.000 0.316 123 W C 1.518 177.974 176.519 -0.105 0.000 0.927 123 W CA 0.020 57.274 57.345 -0.152 0.000 1.438 123 W CB 0.961 30.327 29.460 -0.156 0.000 1.085 123 W HN 0.202 nan 8.180 nan 0.000 0.532 124 G N 1.692 110.545 108.800 0.088 0.000 2.366 124 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.299 124 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.299 124 G C 0.999 175.928 174.900 0.049 0.000 1.020 124 G CA 0.565 45.678 45.100 0.021 0.000 1.026 124 G HN 1.241 nan 8.290 nan 0.000 0.512 125 A N -1.971 120.896 122.820 0.078 0.000 3.661 125 A HA -0.292 4.028 4.320 -0.000 0.000 0.269 125 A C 1.850 179.471 177.584 0.062 0.000 1.056 125 A CA 2.566 54.640 52.037 0.061 0.000 1.159 125 A CB -1.766 17.250 19.000 0.027 0.000 1.105 125 A HN 0.991 nan 8.150 nan 0.000 0.907 126 K N -0.303 120.151 120.400 0.089 0.000 2.062 126 K HA 0.197 4.517 4.320 -0.000 0.000 0.205 126 K C 2.449 179.046 176.600 -0.006 0.000 1.051 126 K CA 1.267 57.587 56.287 0.055 0.000 0.941 126 K CB -0.355 32.208 32.500 0.105 0.000 0.719 126 K HN 0.874 nan 8.250 nan 0.000 0.440 127 A N 1.685 124.523 122.820 0.030 0.000 1.859 127 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 127 A C 0.762 178.347 177.584 0.002 0.000 1.242 127 A CA 1.623 53.640 52.037 -0.033 0.000 0.661 127 A CB -0.254 18.877 19.000 0.219 0.000 0.842 127 A HN 0.309 nan 8.150 nan 0.000 0.455 128 E N -1.026 119.209 120.200 0.058 0.000 2.914 128 E HA 0.230 4.580 4.350 -0.000 0.000 0.246 128 E C -2.185 174.431 176.600 0.027 0.000 1.146 128 E CA -1.862 54.557 56.400 0.031 0.000 0.803 128 E CB 1.493 31.214 29.700 0.036 0.000 1.409 128 E HN 0.191 nan 8.360 nan 0.000 0.392 129 P HA -0.308 nan 4.420 nan 0.000 0.225 129 P C 0.989 178.302 177.300 0.021 0.000 1.154 129 P CA 1.526 64.637 63.100 0.018 0.000 0.933 129 P CB 0.284 31.989 31.700 0.009 0.000 0.790 130 K N -0.857 119.552 120.400 0.015 0.000 2.189 130 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 130 K C 2.030 178.647 176.600 0.029 0.000 1.046 130 K CA 1.131 57.428 56.287 0.017 0.000 0.928 130 K CB -1.320 31.185 32.500 0.007 0.000 0.720 130 K HN 0.189 nan 8.250 nan 0.000 0.458 131 I N 0.202 120.790 120.570 0.031 0.000 2.141 131 I HA -0.449 3.721 4.170 -0.000 0.000 0.243 131 I C 1.983 178.128 176.117 0.046 0.000 1.035 131 I CA 2.027 63.349 61.300 0.037 0.000 1.302 131 I CB -0.234 37.793 38.000 0.045 0.000 1.006 131 I HN 0.294 nan 8.210 nan 0.000 0.413 132 A N -0.522 122.322 122.820 0.040 0.000 1.902 132 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 132 A C 2.191 179.810 177.584 0.058 0.000 1.181 132 A CA 1.854 53.916 52.037 0.041 0.000 0.623 132 A CB -0.772 18.243 19.000 0.025 0.000 0.818 132 A HN 0.620 nan 8.150 nan 0.000 0.443 133 E N -0.371 119.860 120.200 0.052 0.000 2.273 133 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 133 E C 1.646 178.305 176.600 0.098 0.000 1.002 133 E CA 1.232 57.666 56.400 0.057 0.000 0.828 133 E CB -0.098 29.622 29.700 0.033 0.000 0.747 133 E HN 0.447 nan 8.360 nan 0.000 0.491 134 V N 0.121 120.108 119.914 0.122 0.000 2.379 134 V HA -0.091 4.029 4.120 -0.000 0.000 0.243 134 V C 2.309 178.582 176.094 0.297 0.000 1.035 134 V CA 1.322 63.763 62.300 0.236 0.000 1.035 134 V CB -0.637 31.292 31.823 0.178 0.000 0.673 134 V HN 0.357 nan 8.190 nan 0.000 0.457 135 A N 0.649 123.569 122.820 0.167 0.000 1.917 135 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 135 A C 2.441 180.104 177.584 0.130 0.000 1.182 135 A CA 2.466 54.585 52.037 0.137 0.000 0.633 135 A CB -0.913 18.128 19.000 0.068 0.000 0.819 135 A HN 0.585 nan 8.150 nan 0.000 0.448 136 A N -1.341 121.541 122.820 0.103 0.000 1.865 136 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 136 A C 2.181 179.795 177.584 0.051 0.000 1.191 136 A CA 1.863 53.940 52.037 0.068 0.000 0.623 136 A CB -1.050 17.985 19.000 0.058 0.000 0.826 136 A HN 0.761 nan 8.150 nan 0.000 0.444 137 H N -2.161 116.896 119.070 -0.022 0.000 2.421 137 H HA -0.123 4.433 4.556 -0.000 0.000 0.298 137 H C 0.747 175.886 175.328 -0.315 0.000 1.087 137 H CA 1.797 57.737 56.048 -0.180 0.000 1.330 137 H CB 0.040 29.646 29.762 -0.260 0.000 1.388 137 H HN 0.619 nan 8.280 nan 0.000 0.526 138 Y N 0.032 120.344 120.300 0.020 0.000 2.555 138 Y HA 0.127 4.677 4.550 -0.000 0.000 0.259 138 Y C 0.711 176.593 175.900 -0.030 0.000 1.179 138 Y CA 0.020 58.104 58.100 -0.026 0.000 1.230 138 Y CB 0.496 38.977 38.460 0.035 0.000 1.146 138 Y HN 0.106 nan 8.280 nan 0.000 0.526 139 D N 0.364 120.807 120.400 0.071 0.000 3.044 139 D HA -0.182 4.458 4.640 -0.000 0.000 0.223 139 D C 0.092 176.439 176.300 0.079 0.000 1.191 139 D CA 1.051 55.082 54.000 0.052 0.000 0.881 139 D CB -0.984 39.825 40.800 0.016 0.000 1.115 139 D HN 0.238 nan 8.370 nan 0.000 0.408 140 V N -3.193 116.786 119.914 0.108 0.000 2.881 140 V HA 0.632 4.752 4.120 -0.000 0.000 0.303 140 V C -1.895 174.238 176.094 0.065 0.000 1.070 140 V CA -1.254 61.098 62.300 0.087 0.000 1.074 140 V CB 1.176 33.044 31.823 0.074 0.000 1.012 140 V HN -0.160 nan 8.190 nan 0.000 0.482 141 P HA 0.471 nan 4.420 nan 0.000 0.274 141 P C -0.508 176.789 177.300 -0.004 0.000 1.264 141 P CA -0.156 62.961 63.100 0.028 0.000 0.795 141 P CB 0.394 32.104 31.700 0.016 0.000 1.064 142 I N -1.615 118.932 120.570 -0.040 0.000 2.800 142 I HA 0.374 4.544 4.170 -0.000 0.000 0.294 142 I C -1.787 174.266 176.117 -0.107 0.000 1.538 142 I CA -0.878 60.383 61.300 -0.064 0.000 1.010 142 I CB 1.390 39.366 38.000 -0.040 0.000 1.381 142 I HN 0.061 nan 8.210 nan 0.000 0.462 143 I N 7.083 127.582 120.570 -0.120 0.000 2.315 143 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 143 I C -0.692 175.352 176.117 -0.123 0.000 1.006 143 I CA -0.335 60.877 61.300 -0.147 0.000 1.265 143 I CB 1.374 39.270 38.000 -0.173 0.000 1.387 143 I HN 0.332 nan 8.210 nan 0.000 0.475 144 L N 7.219 128.363 121.223 -0.132 0.000 2.265 144 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 144 L C -0.193 176.601 176.870 -0.127 0.000 1.033 144 L CA -0.219 54.550 54.840 -0.119 0.000 0.814 144 L CB 1.180 43.161 42.059 -0.130 0.000 1.203 144 L HN 0.607 nan 8.230 nan 0.000 0.423 145 M N 3.499 123.004 119.600 -0.159 0.000 2.363 145 M HA 0.303 4.783 4.480 -0.000 0.000 0.343 145 M C -0.303 175.871 176.300 -0.211 0.000 1.165 145 M CA -0.614 54.557 55.300 -0.214 0.000 1.046 145 M CB 1.484 33.870 32.600 -0.356 0.000 1.648 145 M HN 0.583 nan 8.290 nan 0.000 0.452 146 H N 4.246 123.185 119.070 -0.218 0.000 2.767 146 H HA 0.267 4.823 4.556 -0.000 0.000 0.316 146 H C -1.618 173.557 175.328 -0.255 0.000 1.059 146 H CA 0.631 56.579 56.048 -0.166 0.000 1.461 146 H CB 0.596 30.295 29.762 -0.104 0.000 1.475 146 H HN 0.742 nan 8.280 nan 0.000 0.531 147 N N 3.264 121.418 118.700 -0.911 0.000 2.859 147 N HA 0.309 5.049 4.740 -0.000 0.000 0.250 147 N C -1.438 173.762 175.510 -0.517 0.000 1.341 147 N CA -0.571 52.002 53.050 -0.793 0.000 0.881 147 N CB 1.700 39.552 38.487 -1.059 0.000 1.516 147 N HN 0.890 nan 8.380 nan 0.000 0.503 148 R N -0.583 119.770 120.500 -0.245 0.000 3.061 148 R HA 0.448 4.788 4.340 -0.000 0.000 0.265 148 R C -1.346 175.068 176.300 0.190 0.000 1.003 148 R CA -0.574 55.587 56.100 0.102 0.000 0.871 148 R CB 0.088 30.409 30.300 0.036 0.000 1.458 148 R HN 0.369 nan 8.270 nan 0.000 0.431 149 D N -0.657 119.829 120.400 0.143 0.000 2.599 149 D HA 0.204 4.844 4.640 -0.000 0.000 0.249 149 D C -0.993 175.325 176.300 0.031 0.000 1.313 149 D CA -0.266 53.815 54.000 0.134 0.000 0.815 149 D CB -0.351 40.519 40.800 0.116 0.000 1.077 149 D HN 0.587 nan 8.370 nan 0.000 0.492 150 N N -1.613 117.067 118.700 -0.034 0.000 2.823 150 N HA 0.369 5.109 4.740 -0.000 0.000 0.251 150 N C -0.462 174.912 175.510 -0.227 0.000 1.392 150 N CA -0.799 52.190 53.050 -0.102 0.000 0.864 150 N CB 1.113 39.532 38.487 -0.113 0.000 1.481 150 N HN -0.179 nan 8.380 nan 0.000 0.508 151 M N -0.140 119.329 119.600 -0.217 0.000 2.405 151 M HA 0.230 4.710 4.480 -0.000 0.000 0.292 151 M C -0.796 175.308 176.300 -0.327 0.000 1.111 151 M CA -0.295 54.834 55.300 -0.284 0.000 0.979 151 M CB -0.322 32.233 32.600 -0.076 0.000 1.426 151 M HN 0.505 nan 8.290 nan 0.000 0.509 152 N N 0.788 119.302 118.700 -0.310 0.000 2.508 152 N HA 0.189 4.929 4.740 -0.000 0.000 0.253 152 N C -1.460 173.898 175.510 -0.254 0.000 1.145 152 N CA -0.090 52.846 53.050 -0.191 0.000 0.973 152 N CB 0.054 38.480 38.487 -0.103 0.000 1.305 152 N HN 0.200 nan 8.380 nan 0.000 0.506 153 Y N 0.635 120.952 120.300 0.028 0.000 2.342 153 Y HA 0.300 4.850 4.550 -0.000 0.000 0.334 153 Y C 1.484 177.394 175.900 0.018 0.000 1.067 153 Y CA -1.112 57.004 58.100 0.027 0.000 1.128 153 Y CB 1.569 40.041 38.460 0.020 0.000 1.200 153 Y HN 0.384 nan 8.280 nan 0.000 0.464 154 R N 1.549 122.157 120.500 0.180 0.000 2.066 154 R HA -0.008 4.332 4.340 -0.000 0.000 0.224 154 R C -0.521 175.833 176.300 0.090 0.000 1.122 154 R CA 1.094 57.256 56.100 0.103 0.000 0.974 154 R CB 0.009 30.352 30.300 0.072 0.000 0.871 154 R HN 0.675 nan 8.270 nan 0.000 0.435 155 N N 0.562 119.315 118.700 0.087 0.000 2.480 155 N HA 0.080 4.820 4.740 -0.000 0.000 0.289 155 N C 0.390 175.884 175.510 -0.026 0.000 1.073 155 N CA -0.300 52.770 53.050 0.033 0.000 0.885 155 N CB 1.300 39.795 38.487 0.012 0.000 1.421 155 N HN -0.035 nan 8.380 nan 0.000 0.503 156 L N 3.633 124.796 121.223 -0.101 0.000 1.950 156 L HA -0.186 4.154 4.340 -0.000 0.000 0.233 156 L C 1.736 178.410 176.870 -0.327 0.000 1.090 156 L CA 2.060 56.690 54.840 -0.351 0.000 0.809 156 L CB -0.576 41.301 42.059 -0.304 0.000 0.905 156 L HN 0.646 nan 8.230 nan 0.000 0.439 157 M N -0.679 118.792 119.600 -0.214 0.000 2.073 157 M HA -0.209 4.271 4.480 -0.000 0.000 0.258 157 M C 2.406 178.631 176.300 -0.126 0.000 1.070 157 M CA 2.182 57.374 55.300 -0.179 0.000 1.103 157 M CB -1.873 30.661 32.600 -0.109 0.000 1.321 157 M HN 0.562 nan 8.290 nan 0.000 0.405 158 A N -0.007 122.769 122.820 -0.073 0.000 1.971 158 A HA -0.245 4.075 4.320 -0.000 0.000 0.222 158 A C 1.887 179.461 177.584 -0.015 0.000 1.182 158 A CA 2.481 54.501 52.037 -0.027 0.000 0.649 158 A CB -0.950 18.044 19.000 -0.010 0.000 0.818 158 A HN 0.487 nan 8.150 nan 0.000 0.458 159 D N -0.947 119.424 120.400 -0.047 0.000 2.162 159 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 159 D C 2.226 178.506 176.300 -0.032 0.000 0.967 159 D CA 1.294 55.305 54.000 0.018 0.000 0.840 159 D CB -0.228 40.645 40.800 0.121 0.000 0.972 159 D HN 0.541 nan 8.370 nan 0.000 0.482 160 M N -0.265 119.183 119.600 -0.253 0.000 2.077 160 M HA -0.037 4.443 4.480 -0.000 0.000 0.261 160 M C 2.213 178.455 176.300 -0.098 0.000 1.070 160 M CA 1.065 56.099 55.300 -0.443 0.000 1.125 160 M CB -0.434 31.748 32.600 -0.696 0.000 1.339 160 M HN -0.035 nan 8.290 nan 0.000 0.409 161 I N 1.131 121.673 120.570 -0.046 0.000 2.248 161 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 161 I C 2.856 179.100 176.117 0.211 0.000 1.107 161 I CA 1.379 62.732 61.300 0.088 0.000 1.373 161 I CB -0.536 37.518 38.000 0.089 0.000 1.055 161 I HN 0.302 nan 8.210 nan 0.000 0.418 162 A N 0.595 123.507 122.820 0.155 0.000 1.873 162 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 162 A C 1.939 179.662 177.584 0.232 0.000 1.193 162 A CA 2.455 54.606 52.037 0.190 0.000 0.629 162 A CB -0.750 18.328 19.000 0.129 0.000 0.826 162 A HN 0.378 nan 8.150 nan 0.000 0.447 163 D N -0.170 120.358 120.400 0.214 0.000 2.178 163 D HA -0.052 4.588 4.640 -0.000 0.000 0.202 163 D C 1.881 178.289 176.300 0.180 0.000 0.974 163 D CA 0.641 54.779 54.000 0.229 0.000 0.841 163 D CB -0.328 40.685 40.800 0.355 0.000 0.953 163 D HN 0.434 nan 8.370 nan 0.000 0.478 164 L N -0.340 120.978 121.223 0.157 0.000 2.083 164 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 164 L C 2.165 178.979 176.870 -0.093 0.000 1.083 164 L CA 0.961 55.816 54.840 0.025 0.000 0.752 164 L CB -0.403 41.651 42.059 -0.008 0.000 0.899 164 L HN 0.080 nan 8.230 nan 0.000 0.433 165 Y N 0.855 121.195 120.300 0.067 0.000 2.053 165 Y HA -0.342 4.208 4.550 -0.000 0.000 0.277 165 Y C 2.617 178.546 175.900 0.048 0.000 1.159 165 Y CA 1.891 60.028 58.100 0.061 0.000 1.125 165 Y CB -0.462 38.037 38.460 0.064 0.000 0.969 165 Y HN 0.282 nan 8.280 nan 0.000 0.492 166 D N -0.608 119.906 120.400 0.190 0.000 2.172 166 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 166 D C 2.150 178.490 176.300 0.067 0.000 0.999 166 D CA 1.821 55.894 54.000 0.123 0.000 0.856 166 D CB -0.379 40.487 40.800 0.109 0.000 0.934 166 D HN 0.328 nan 8.370 nan 0.000 0.453 167 S N 0.924 116.643 115.700 0.032 0.000 2.348 167 S HA -0.102 4.368 4.470 -0.000 0.000 0.221 167 S C 2.307 176.881 174.600 -0.043 0.000 1.033 167 S CA 0.570 58.765 58.200 -0.008 0.000 1.010 167 S CB -0.260 62.920 63.200 -0.033 0.000 0.891 167 S HN 0.272 nan 8.310 nan 0.000 0.442 168 I N 1.382 121.891 120.570 -0.102 0.000 2.335 168 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 168 I C 2.461 178.563 176.117 -0.026 0.000 1.129 168 I CA 1.089 62.307 61.300 -0.138 0.000 1.402 168 I CB -0.250 37.598 38.000 -0.252 0.000 1.069 168 I HN 0.159 nan 8.210 nan 0.000 0.424 169 K N 1.574 121.997 120.400 0.038 0.000 2.097 169 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 169 K C 1.861 178.486 176.600 0.041 0.000 1.050 169 K CA 1.442 57.772 56.287 0.071 0.000 0.938 169 K CB -0.185 32.375 32.500 0.100 0.000 0.718 169 K HN 0.253 nan 8.250 nan 0.000 0.442 170 I N 0.199 120.786 120.570 0.028 0.000 2.133 170 I HA -0.224 3.946 4.170 -0.000 0.000 0.238 170 I C 2.286 178.411 176.117 0.013 0.000 1.074 170 I CA 1.155 62.468 61.300 0.022 0.000 1.342 170 I CB -0.860 37.153 38.000 0.022 0.000 1.053 170 I HN 0.217 nan 8.210 nan 0.000 0.404 171 A N 1.302 124.119 122.820 -0.004 0.000 1.870 171 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 171 A C 2.370 179.954 177.584 0.001 0.000 1.224 171 A CA 2.476 54.506 52.037 -0.013 0.000 0.650 171 A CB -0.821 18.146 19.000 -0.055 0.000 0.836 171 A HN 0.331 nan 8.150 nan 0.000 0.454 172 K N -1.054 119.349 120.400 0.004 0.000 2.097 172 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 172 K C 1.434 178.051 176.600 0.029 0.000 1.049 172 K CA 1.428 57.729 56.287 0.023 0.000 0.933 172 K CB -0.191 32.335 32.500 0.043 0.000 0.717 172 K HN 0.439 nan 8.250 nan 0.000 0.442 173 D N -0.059 120.360 120.400 0.030 0.000 2.263 173 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 173 D C 1.380 177.694 176.300 0.025 0.000 0.971 173 D CA 0.897 54.914 54.000 0.029 0.000 0.867 173 D CB 0.074 40.893 40.800 0.031 0.000 0.929 173 D HN 0.255 nan 8.370 nan 0.000 0.492 174 A N -0.683 122.151 122.820 0.023 0.000 2.081 174 A HA 0.464 4.784 4.320 -0.000 0.000 0.214 174 A C 1.705 179.306 177.584 0.027 0.000 1.158 174 A CA 1.080 53.132 52.037 0.025 0.000 0.724 174 A CB 0.282 19.297 19.000 0.026 0.000 0.826 174 A HN 0.240 nan 8.150 nan 0.000 0.463 175 G N -1.433 107.382 108.800 0.025 0.000 2.161 175 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.140 175 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.140 175 G C -0.151 174.763 174.900 0.024 0.000 1.040 175 G CA -0.182 44.933 45.100 0.024 0.000 0.735 175 G HN 0.677 nan 8.290 nan 0.000 0.496 176 V N 2.547 122.475 119.914 0.023 0.000 2.415 176 V HA 0.274 4.394 4.120 -0.000 0.000 0.267 176 V C 1.318 177.428 176.094 0.028 0.000 1.042 176 V CA -0.530 61.784 62.300 0.022 0.000 1.000 176 V CB 0.243 32.070 31.823 0.007 0.000 1.015 176 V HN 0.413 nan 8.190 nan 0.000 0.478 177 R N 3.625 124.144 120.500 0.030 0.000 2.537 177 R HA -0.022 4.318 4.340 -0.000 0.000 0.281 177 R C 0.816 177.148 176.300 0.053 0.000 0.988 177 R CA -0.233 55.886 56.100 0.032 0.000 1.077 177 R CB 0.354 30.666 30.300 0.020 0.000 0.932 177 R HN 0.655 nan 8.270 nan 0.000 0.409 178 D N 3.420 123.868 120.400 0.081 0.000 2.154 178 D HA -0.223 4.417 4.640 -0.000 0.000 0.190 178 D C 1.220 177.627 176.300 0.179 0.000 1.003 178 D CA 1.810 55.933 54.000 0.204 0.000 0.849 178 D CB 0.089 41.007 40.800 0.196 0.000 0.942 178 D HN 0.558 nan 8.370 nan 0.000 0.446 179 E N 0.351 120.525 120.200 -0.044 0.000 2.301 179 E HA -0.170 4.180 4.350 -0.000 0.000 0.202 179 E C 0.729 177.504 176.600 0.292 0.000 1.017 179 E CA 0.828 57.170 56.400 -0.096 0.000 0.831 179 E CB -0.440 29.135 29.700 -0.208 0.000 0.742 179 E HN 0.442 nan 8.360 nan 0.000 0.491 180 N N -0.306 118.489 118.700 0.158 0.000 2.380 180 N HA 0.247 4.987 4.740 -0.000 0.000 0.255 180 N C -0.804 174.737 175.510 0.052 0.000 1.158 180 N CA -0.207 52.913 53.050 0.117 0.000 0.878 180 N CB 0.594 39.126 38.487 0.076 0.000 1.138 180 N HN 0.032 nan 8.380 nan 0.000 0.509 181 I N 1.167 121.774 120.570 0.062 0.000 2.433 181 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 181 I C -0.537 175.540 176.117 -0.066 0.000 1.001 181 I CA -0.645 60.589 61.300 -0.111 0.000 1.119 181 I CB 1.811 39.536 38.000 -0.458 0.000 1.289 181 I HN -0.131 nan 8.210 nan 0.000 0.438 182 I N 6.066 126.562 120.570 -0.123 0.000 2.785 182 I HA 0.490 4.660 4.170 -0.000 0.000 0.302 182 I C -0.917 175.139 176.117 -0.102 0.000 1.069 182 I CA -0.733 60.518 61.300 -0.081 0.000 1.045 182 I CB 2.306 40.221 38.000 -0.143 0.000 1.236 182 I HN 0.283 nan 8.210 nan 0.000 0.429 183 L N 3.734 124.947 121.223 -0.017 0.000 2.341 183 L HA 0.546 4.886 4.340 -0.000 0.000 0.278 183 L C -1.261 175.602 176.870 -0.011 0.000 1.005 183 L CA -0.455 54.371 54.840 -0.024 0.000 0.818 183 L CB 1.779 43.856 42.059 0.031 0.000 1.259 183 L HN 0.518 nan 8.230 nan 0.000 0.418 184 D N 4.850 125.221 120.400 -0.048 0.000 2.788 184 D HA 0.275 4.915 4.640 -0.000 0.000 0.247 184 D C -2.092 174.177 176.300 -0.051 0.000 1.236 184 D CA -1.803 52.166 54.000 -0.051 0.000 0.898 184 D CB 2.986 43.730 40.800 -0.095 0.000 1.401 184 D HN 0.086 nan 8.370 nan 0.000 0.549 185 P HA -0.046 nan 4.420 nan 0.000 0.214 185 P C 0.652 177.947 177.300 -0.009 0.000 1.169 185 P CA 1.889 64.975 63.100 -0.023 0.000 0.908 185 P CB 0.124 31.802 31.700 -0.035 0.000 0.791 186 G N 0.112 108.887 108.800 -0.041 0.000 2.871 186 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.262 186 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.262 186 G C -0.227 174.765 174.900 0.153 0.000 1.126 186 G CA -0.670 44.383 45.100 -0.078 0.000 1.130 186 G HN 0.153 nan 8.290 nan 0.000 0.549 187 I N 0.341 120.983 120.570 0.120 0.000 2.710 187 I HA 0.385 4.555 4.170 -0.000 0.000 0.286 187 I C 1.768 177.968 176.117 0.138 0.000 1.181 187 I CA 1.619 62.932 61.300 0.021 0.000 1.430 187 I CB 0.267 38.228 38.000 -0.064 0.000 1.367 187 I HN 1.650 nan 8.210 nan 0.000 0.577 188 G N 5.316 114.099 108.800 -0.029 0.000 2.143 188 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 188 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 188 G C -0.199 174.579 174.900 -0.203 0.000 0.991 188 G CA -0.316 44.731 45.100 -0.088 0.000 0.689 188 G HN 0.431 nan 8.290 nan 0.000 0.522 189 F N -0.521 119.388 119.950 -0.068 0.000 2.493 189 F HA 0.604 5.131 4.527 -0.000 0.000 0.329 189 F C 1.054 176.832 175.800 -0.037 0.000 1.126 189 F CA 0.090 58.035 58.000 -0.092 0.000 0.937 189 F CB 2.018 40.918 39.000 -0.167 0.000 1.146 189 F HN 0.888 nan 8.300 nan 0.000 0.442 190 A N 2.208 125.098 122.820 0.116 0.000 3.100 190 A HA -0.295 4.025 4.320 -0.000 0.000 0.268 190 A C 0.077 177.772 177.584 0.184 0.000 1.227 190 A CA 1.396 53.505 52.037 0.120 0.000 0.967 190 A CB -2.288 16.788 19.000 0.127 0.000 1.066 190 A HN 0.660 nan 8.150 nan 0.000 0.787 191 K N 0.656 121.136 120.400 0.133 0.000 2.270 191 K HA 0.533 4.853 4.320 -0.000 0.000 0.255 191 K C 0.651 177.265 176.600 0.022 0.000 0.936 191 K CA -0.001 56.354 56.287 0.112 0.000 0.809 191 K CB 1.531 34.059 32.500 0.048 0.000 1.131 191 K HN 0.475 nan 8.250 nan 0.000 0.427 192 T N -0.872 113.694 114.554 0.020 0.000 2.724 192 T HA 0.057 4.407 4.350 -0.000 0.000 0.324 192 T C -1.786 172.864 174.700 -0.082 0.000 1.071 192 T CA -1.081 60.999 62.100 -0.034 0.000 1.061 192 T CB 0.182 69.031 68.868 -0.032 0.000 0.990 192 T HN 0.296 nan 8.240 nan 0.000 0.543 193 P HA 0.081 nan 4.420 nan 0.000 0.239 193 P C 0.945 178.161 177.300 -0.139 0.000 1.184 193 P CA 0.511 63.508 63.100 -0.170 0.000 0.760 193 P CB 0.138 31.564 31.700 -0.457 0.000 0.884 194 E N -0.317 119.814 120.200 -0.114 0.000 2.134 194 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 194 E C 1.979 178.551 176.600 -0.047 0.000 0.937 194 E CA 0.544 56.914 56.400 -0.050 0.000 0.874 194 E CB -0.673 29.010 29.700 -0.028 0.000 0.853 194 E HN 0.243 nan 8.360 nan 0.000 0.471 195 Q N 1.272 121.047 119.800 -0.042 0.000 2.142 195 Q HA -0.212 4.128 4.340 -0.000 0.000 0.213 195 Q C 1.968 177.896 176.000 -0.120 0.000 1.004 195 Q CA 1.795 57.566 55.803 -0.052 0.000 0.883 195 Q CB -0.225 28.526 28.738 0.021 0.000 0.939 195 Q HN 0.233 nan 8.270 nan 0.000 0.413 196 N N 0.087 118.679 118.700 -0.180 0.000 2.166 196 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 196 N C 1.837 177.154 175.510 -0.322 0.000 1.019 196 N CA 1.034 53.866 53.050 -0.363 0.000 0.856 196 N CB -0.131 37.946 38.487 -0.684 0.000 0.993 196 N HN 0.251 nan 8.380 nan 0.000 0.426 197 L N 1.518 122.653 121.223 -0.147 0.000 1.988 197 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 197 L C 2.651 179.506 176.870 -0.026 0.000 1.071 197 L CA 1.396 56.228 54.840 -0.012 0.000 0.744 197 L CB -0.634 41.471 42.059 0.078 0.000 0.893 197 L HN 0.273 nan 8.230 nan 0.000 0.433 198 E N 0.806 120.983 120.200 -0.038 0.000 2.160 198 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 198 E C 2.061 178.621 176.600 -0.066 0.000 0.991 198 E CA 1.290 57.666 56.400 -0.041 0.000 0.810 198 E CB -0.271 29.404 29.700 -0.041 0.000 0.742 198 E HN 0.439 nan 8.360 nan 0.000 0.466 199 A N 1.313 124.070 122.820 -0.106 0.000 1.933 199 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 199 A C 2.268 179.804 177.584 -0.080 0.000 1.175 199 A CA 1.598 53.562 52.037 -0.121 0.000 0.628 199 A CB -0.354 18.549 19.000 -0.162 0.000 0.814 199 A HN 0.233 nan 8.150 nan 0.000 0.444 200 M N -0.998 118.561 119.600 -0.068 0.000 2.175 200 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 200 M C 2.156 178.459 176.300 0.006 0.000 1.063 200 M CA 1.643 56.935 55.300 -0.013 0.000 1.119 200 M CB -1.115 31.510 32.600 0.041 0.000 1.377 200 M HN 0.558 nan 8.290 nan 0.000 0.415 201 R N 0.426 120.926 120.500 -0.000 0.000 2.115 201 R HA -0.029 4.311 4.340 -0.000 0.000 0.226 201 R C 0.753 177.052 176.300 -0.002 0.000 1.100 201 R CA 1.055 57.160 56.100 0.008 0.000 0.980 201 R CB 0.154 30.458 30.300 0.006 0.000 0.875 201 R HN 0.372 nan 8.270 nan 0.000 0.445 202 N N 0.718 119.408 118.700 -0.018 0.000 2.389 202 N HA -0.010 4.730 4.740 -0.000 0.000 0.260 202 N C 0.624 176.120 175.510 -0.022 0.000 1.191 202 N CA -0.109 52.928 53.050 -0.021 0.000 0.885 202 N CB 0.871 39.338 38.487 -0.034 0.000 1.162 202 N HN 0.178 nan 8.380 nan 0.000 0.512 203 L N 1.959 123.175 121.223 -0.011 0.000 2.043 203 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 203 L C 2.470 179.347 176.870 0.011 0.000 1.075 203 L CA 2.045 56.883 54.840 -0.002 0.000 0.752 203 L CB -0.398 41.670 42.059 0.015 0.000 0.891 203 L HN 0.330 nan 8.230 nan 0.000 0.432 204 E N -0.297 119.911 120.200 0.014 0.000 2.268 204 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 204 E C 1.663 178.276 176.600 0.021 0.000 0.995 204 E CA 0.944 57.356 56.400 0.021 0.000 0.836 204 E CB -0.627 29.083 29.700 0.016 0.000 0.763 204 E HN 0.619 nan 8.360 nan 0.000 0.491 205 Q N 0.297 120.103 119.800 0.011 0.000 2.500 205 Q HA 0.056 4.396 4.340 -0.000 0.000 0.213 205 Q C 2.181 178.199 176.000 0.030 0.000 0.974 205 Q CA 0.541 56.352 55.803 0.013 0.000 0.918 205 Q CB -0.168 28.569 28.738 -0.002 0.000 0.980 205 Q HN 0.339 nan 8.270 nan 0.000 0.505 206 L N 0.531 121.775 121.223 0.035 0.000 2.291 206 L HA -0.131 4.209 4.340 -0.000 0.000 0.214 206 L C 1.481 178.409 176.870 0.096 0.000 1.120 206 L CA 0.455 55.332 54.840 0.062 0.000 0.799 206 L CB -0.234 41.858 42.059 0.056 0.000 0.925 206 L HN 0.286 nan 8.230 nan 0.000 0.446 207 N N -0.043 118.706 118.700 0.080 0.000 2.457 207 N HA -0.089 4.651 4.740 -0.000 0.000 0.180 207 N C 1.857 177.403 175.510 0.061 0.000 1.050 207 N CA 1.319 54.424 53.050 0.091 0.000 0.906 207 N CB -0.195 38.332 38.487 0.068 0.000 0.968 207 N HN 0.341 nan 8.380 nan 0.000 0.445 208 V N -0.886 119.060 119.914 0.054 0.000 3.026 208 V HA -0.065 4.055 4.120 -0.000 0.000 0.265 208 V C 1.686 177.829 176.094 0.082 0.000 1.121 208 V CA 1.189 63.517 62.300 0.046 0.000 1.142 208 V CB -0.949 30.903 31.823 0.048 0.000 0.730 208 V HN 0.170 nan 8.190 nan 0.000 0.503 209 L N 0.980 122.281 121.223 0.130 0.000 2.558 209 L HA 0.432 4.772 4.340 -0.000 0.000 0.225 209 L C 1.850 178.740 176.870 0.034 0.000 1.128 209 L CA 0.686 55.639 54.840 0.188 0.000 0.868 209 L CB -0.785 41.428 42.059 0.258 0.000 1.006 209 L HN 0.603 nan 8.230 nan 0.000 0.454 210 G N -0.174 108.615 108.800 -0.017 0.000 2.171 210 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.238 210 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.238 210 G C -0.352 174.428 174.900 -0.200 0.000 1.039 210 G CA -0.224 44.772 45.100 -0.174 0.000 0.759 210 G HN 0.342 nan 8.290 nan 0.000 0.501 211 Y N -1.152 119.367 120.300 0.364 0.000 2.545 211 Y HA 0.566 5.116 4.550 -0.000 0.000 0.348 211 Y C -2.131 174.007 175.900 0.397 0.000 1.002 211 Y CA -2.683 55.653 58.100 0.392 0.000 1.039 211 Y CB 1.743 40.303 38.460 0.166 0.000 1.271 211 Y HN -0.036 nan 8.280 nan 0.000 0.467 212 P HA -0.016 nan 4.420 nan 0.000 0.261 212 P C -1.057 176.395 177.300 0.253 0.000 1.173 212 P CA 0.192 63.357 63.100 0.109 0.000 0.760 212 P CB 0.262 31.935 31.700 -0.044 0.000 0.783 213 V N 4.734 124.801 119.914 0.255 0.000 2.370 213 V HA 0.373 4.493 4.120 -0.000 0.000 0.283 213 V C 0.269 176.536 176.094 0.288 0.000 1.023 213 V CA -0.680 61.746 62.300 0.211 0.000 0.857 213 V CB 1.248 33.167 31.823 0.159 0.000 0.985 213 V HN 0.435 nan 8.190 nan 0.000 0.443 214 L N 6.228 127.592 121.223 0.236 0.000 2.317 214 L HA 0.817 5.157 4.340 -0.000 0.000 0.281 214 L C -1.023 175.905 176.870 0.096 0.000 1.024 214 L CA -0.842 54.133 54.840 0.224 0.000 0.810 214 L CB 1.715 43.746 42.059 -0.046 0.000 1.240 214 L HN 0.748 nan 8.230 nan 0.000 0.427 215 L N 4.371 125.653 121.223 0.100 0.000 2.439 215 L HA 0.720 5.060 4.340 -0.000 0.000 0.270 215 L C -0.717 176.191 176.870 0.063 0.000 0.972 215 L CA 0.036 54.917 54.840 0.068 0.000 0.836 215 L CB 1.880 43.987 42.059 0.079 0.000 1.255 215 L HN 0.559 nan 8.230 nan 0.000 0.404 216 G N 1.723 110.556 108.800 0.055 0.000 2.716 216 G HA2 0.458 4.418 3.960 -0.000 0.000 0.333 216 G HA3 0.458 4.418 3.960 -0.000 0.000 0.333 216 G C 0.239 175.209 174.900 0.118 0.000 1.168 216 G CA 0.243 45.382 45.100 0.065 0.000 1.064 216 G HN 0.786 nan 8.290 nan 0.000 0.479 217 T N -1.725 112.907 114.554 0.130 0.000 3.091 217 T HA 0.262 4.612 4.350 -0.000 0.000 0.277 217 T C 1.041 175.844 174.700 0.172 0.000 0.996 217 T CA -0.218 62.016 62.100 0.225 0.000 0.897 217 T CB 0.589 69.618 68.868 0.267 0.000 1.109 217 T HN 0.357 nan 8.240 nan 0.000 0.534 218 S N 1.874 117.633 115.700 0.099 0.000 2.481 218 S HA 0.327 4.797 4.470 -0.000 0.000 0.282 218 S C 0.896 175.633 174.600 0.228 0.000 1.243 218 S CA -0.198 58.074 58.200 0.121 0.000 1.078 218 S CB -0.337 62.861 63.200 -0.003 0.000 0.916 218 S HN 0.565 nan 8.310 nan 0.000 0.495 219 R N 1.061 121.657 120.500 0.160 0.000 3.919 219 R HA -0.117 4.223 4.340 -0.000 0.000 0.412 219 R C -0.391 175.952 176.300 0.072 0.000 1.102 219 R CA 0.807 56.969 56.100 0.103 0.000 1.082 219 R CB -1.024 29.345 30.300 0.114 0.000 1.671 219 R HN 0.537 nan 8.270 nan 0.000 0.540 220 K N 0.422 120.886 120.400 0.106 0.000 2.414 220 K HA 0.013 4.333 4.320 -0.000 0.000 0.272 220 K C 1.439 178.096 176.600 0.095 0.000 0.993 220 K CA 0.904 57.291 56.287 0.168 0.000 0.964 220 K CB 0.848 33.585 32.500 0.395 0.000 0.925 220 K HN 0.253 nan 8.250 nan 0.000 0.487 221 S N 2.380 118.161 115.700 0.135 0.000 2.383 221 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 221 S C 1.906 176.594 174.600 0.146 0.000 1.030 221 S CA 1.555 59.815 58.200 0.099 0.000 1.002 221 S CB -0.748 62.501 63.200 0.081 0.000 0.829 221 S HN 0.697 nan 8.310 nan 0.000 0.467 222 F N 1.508 121.477 119.950 0.031 0.000 2.269 222 F HA 0.096 4.623 4.527 -0.000 0.000 0.301 222 F C 1.778 177.631 175.800 0.088 0.000 1.082 222 F CA 0.481 58.514 58.000 0.054 0.000 1.360 222 F CB -0.617 38.391 39.000 0.013 0.000 1.041 222 F HN 0.118 nan 8.300 nan 0.000 0.512 223 I N 1.670 121.770 120.570 -0.785 0.000 2.179 223 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 223 I C 2.878 178.873 176.117 -0.203 0.000 1.088 223 I CA 1.713 62.653 61.300 -0.601 0.000 1.357 223 I CB -1.119 36.575 38.000 -0.511 0.000 1.051 223 I HN 0.385 nan 8.210 nan 0.000 0.409 224 G N -0.873 107.869 108.800 -0.097 0.000 2.471 224 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 224 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 224 G C 1.624 176.534 174.900 0.015 0.000 1.125 224 G CA 0.559 45.639 45.100 -0.033 0.000 0.775 224 G HN 0.470 nan 8.290 nan 0.000 0.548 225 H N 0.225 119.284 119.070 -0.018 0.000 2.423 225 H HA 0.025 4.581 4.556 -0.000 0.000 0.297 225 H C 2.190 177.523 175.328 0.008 0.000 1.075 225 H CA 1.463 57.522 56.048 0.018 0.000 1.342 225 H CB 0.273 30.076 29.762 0.070 0.000 1.395 225 H HN 0.222 nan 8.280 nan 0.000 0.530 226 V N 0.915 120.838 119.914 0.015 0.000 2.341 226 V HA -0.130 3.990 4.120 -0.000 0.000 0.240 226 V C 2.820 178.867 176.094 -0.078 0.000 1.035 226 V CA 0.942 63.224 62.300 -0.030 0.000 1.033 226 V CB -0.409 31.441 31.823 0.045 0.000 0.678 226 V HN 0.250 nan 8.190 nan 0.000 0.464 227 L N -0.059 121.122 121.223 -0.070 0.000 2.478 227 L HA 0.064 4.404 4.340 -0.000 0.000 0.223 227 L C 0.745 177.578 176.870 -0.062 0.000 1.140 227 L CA 0.611 55.413 54.840 -0.064 0.000 0.842 227 L CB -0.415 41.605 42.059 -0.066 0.000 0.953 227 L HN 0.424 nan 8.230 nan 0.000 0.452 228 D N 0.971 121.329 120.400 -0.071 0.000 2.746 228 D HA -0.196 4.444 4.640 -0.000 0.000 0.241 228 D C -0.863 175.411 176.300 -0.043 0.000 1.140 228 D CA 0.764 54.728 54.000 -0.059 0.000 0.707 228 D CB -0.913 39.851 40.800 -0.059 0.000 1.034 228 D HN 0.121 nan 8.370 nan 0.000 0.423 229 L N 0.465 121.663 121.223 -0.041 0.000 2.614 229 L HA 0.481 4.820 4.340 -0.000 0.000 0.264 229 L C -2.152 174.697 176.870 -0.035 0.000 0.940 229 L CA -1.416 53.402 54.840 -0.037 0.000 0.903 229 L CB 2.433 44.467 42.059 -0.042 0.000 1.306 229 L HN -0.127 nan 8.230 nan 0.000 0.410 230 P HA 0.192 nan 4.420 nan 0.000 0.297 230 P C 0.859 178.139 177.300 -0.033 0.000 1.307 230 P CA -0.396 62.688 63.100 -0.027 0.000 0.773 230 P CB 1.294 32.981 31.700 -0.023 0.000 1.265 231 V N 0.540 120.434 119.914 -0.034 0.000 2.282 231 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 231 V C 1.982 178.046 176.094 -0.050 0.000 1.057 231 V CA 2.564 64.839 62.300 -0.043 0.000 1.032 231 V CB -1.252 30.542 31.823 -0.048 0.000 0.645 231 V HN 0.696 nan 8.190 nan 0.000 0.447 232 E N -0.222 119.949 120.200 -0.048 0.000 2.485 232 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 232 E C 0.712 177.290 176.600 -0.036 0.000 1.098 232 E CA 0.493 56.864 56.400 -0.048 0.000 0.878 232 E CB -0.142 29.531 29.700 -0.045 0.000 0.939 232 E HN 0.704 nan 8.360 nan 0.000 0.503 233 E N 0.814 120.993 120.200 -0.035 0.000 2.887 233 E HA 0.205 4.555 4.350 -0.000 0.000 0.206 233 E C 0.101 176.680 176.600 -0.035 0.000 0.983 233 E CA -0.160 56.221 56.400 -0.031 0.000 1.141 233 E CB 0.568 30.250 29.700 -0.031 0.000 1.061 233 E HN 0.191 nan 8.360 nan 0.000 0.468 234 R N 0.676 121.155 120.500 -0.034 0.000 2.700 234 R HA 0.296 4.636 4.340 -0.000 0.000 0.377 234 R C 1.608 177.891 176.300 -0.028 0.000 1.130 234 R CA -0.066 56.008 56.100 -0.044 0.000 1.055 234 R CB 0.341 30.610 30.300 -0.052 0.000 1.387 234 R HN 0.046 nan 8.270 nan 0.000 0.580 235 L N 0.489 121.701 121.223 -0.017 0.000 2.095 235 L HA -0.055 4.285 4.340 -0.000 0.000 0.204 235 L C 1.388 178.253 176.870 -0.009 0.000 1.080 235 L CA 1.579 56.417 54.840 -0.003 0.000 0.759 235 L CB 0.273 42.332 42.059 0.001 0.000 0.914 235 L HN 0.085 nan 8.230 nan 0.000 0.439 236 E N 0.238 120.428 120.200 -0.017 0.000 2.058 236 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 236 E C 2.047 178.632 176.600 -0.026 0.000 0.997 236 E CA 1.401 57.790 56.400 -0.018 0.000 0.801 236 E CB -0.841 28.846 29.700 -0.022 0.000 0.746 236 E HN 0.598 nan 8.360 nan 0.000 0.450 237 G N -0.269 108.503 108.800 -0.047 0.000 2.422 237 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 237 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 237 G C 1.648 176.514 174.900 -0.057 0.000 1.146 237 G CA 1.377 46.431 45.100 -0.077 0.000 0.769 237 G HN 0.262 nan 8.290 nan 0.000 0.547 238 T N 1.066 115.601 114.554 -0.031 0.000 2.737 238 T HA 0.021 4.371 4.350 -0.000 0.000 0.265 238 T C 2.472 177.184 174.700 0.019 0.000 1.038 238 T CA 1.281 63.384 62.100 0.005 0.000 1.144 238 T CB -0.756 68.128 68.868 0.028 0.000 0.866 238 T HN 0.380 nan 8.240 nan 0.000 0.434 239 G N 1.910 110.716 108.800 0.011 0.000 2.875 239 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.227 239 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.227 239 G C 1.802 176.713 174.900 0.019 0.000 1.259 239 G CA 1.729 46.836 45.100 0.012 0.000 0.780 239 G HN 0.623 nan 8.290 nan 0.000 0.685 240 A N -0.137 122.691 122.820 0.014 0.000 1.908 240 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 240 A C 2.703 180.315 177.584 0.048 0.000 1.181 240 A CA 3.558 55.610 52.037 0.025 0.000 0.627 240 A CB -1.349 17.662 19.000 0.019 0.000 0.818 240 A HN 0.999 nan 8.150 nan 0.000 0.445 241 T N -2.613 111.978 114.554 0.062 0.000 2.746 241 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 241 T C 1.709 176.462 174.700 0.088 0.000 1.039 241 T CA 1.652 63.820 62.100 0.114 0.000 1.142 241 T CB -0.912 68.072 68.868 0.193 0.000 0.866 241 T HN 0.066 nan 8.240 nan 0.000 0.444 242 V N 1.092 121.046 119.914 0.067 0.000 2.287 242 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 242 V C 3.207 179.327 176.094 0.043 0.000 1.053 242 V CA 1.904 64.236 62.300 0.054 0.000 1.027 242 V CB -0.916 30.932 31.823 0.041 0.000 0.646 242 V HN 0.730 nan 8.190 nan 0.000 0.447 243 C N -0.849 118.472 119.300 0.036 0.000 2.436 243 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 243 C C 2.579 177.589 174.990 0.033 0.000 1.241 243 C CA 1.100 60.136 59.018 0.030 0.000 1.721 243 C CB -1.154 26.600 27.740 0.024 0.000 2.043 243 C HN 0.596 nan 8.230 nan 0.000 0.472 244 L N 1.825 123.073 121.223 0.041 0.000 1.978 244 L HA -0.108 4.231 4.340 -0.000 0.000 0.218 244 L C 2.578 179.474 176.870 0.043 0.000 1.075 244 L CA 2.498 57.363 54.840 0.043 0.000 0.767 244 L CB -1.220 40.872 42.059 0.054 0.000 0.890 244 L HN 0.405 nan 8.230 nan 0.000 0.434 245 G N -0.549 108.283 108.800 0.053 0.000 2.547 245 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.221 245 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.221 245 G C 1.587 176.514 174.900 0.044 0.000 1.140 245 G CA 1.600 46.732 45.100 0.053 0.000 0.760 245 G HN 0.513 nan 8.290 nan 0.000 0.583 246 I N -0.163 120.429 120.570 0.036 0.000 2.500 246 I HA -0.010 4.160 4.170 -0.000 0.000 0.252 246 I C 2.601 178.732 176.117 0.024 0.000 1.142 246 I CA 0.719 62.035 61.300 0.025 0.000 1.451 246 I CB -0.019 37.992 38.000 0.018 0.000 1.093 246 I HN 0.110 nan 8.210 nan 0.000 0.430 247 E N 1.591 121.805 120.200 0.024 0.000 2.274 247 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 247 E C 1.447 178.059 176.600 0.021 0.000 0.996 247 E CA 1.009 57.421 56.400 0.019 0.000 0.840 247 E CB 0.199 29.910 29.700 0.019 0.000 0.772 247 E HN 0.402 nan 8.360 nan 0.000 0.491 248 K N -0.693 119.724 120.400 0.028 0.000 2.410 248 K HA 0.135 4.455 4.320 -0.000 0.000 0.200 248 K C 0.351 176.973 176.600 0.038 0.000 1.023 248 K CA 0.464 56.769 56.287 0.029 0.000 1.149 248 K CB 0.612 33.129 32.500 0.029 0.000 0.859 248 K HN 0.172 nan 8.250 nan 0.000 0.514 249 G N 2.252 111.077 108.800 0.040 0.000 2.248 249 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.252 249 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.252 249 G C 0.131 175.081 174.900 0.084 0.000 1.085 249 G CA -0.018 45.116 45.100 0.056 0.000 0.845 249 G HN 0.404 nan 8.290 nan 0.000 0.494 250 C N -1.947 117.392 119.300 0.065 0.000 2.401 250 C HA 0.960 5.420 4.460 -0.000 0.000 0.356 250 C C 1.161 176.150 174.990 -0.002 0.000 1.192 250 C CA -0.490 58.572 59.018 0.074 0.000 2.028 250 C CB 1.981 29.771 27.740 0.083 0.000 2.344 250 C HN 0.336 nan 8.230 nan 0.000 0.525 251 E N -0.274 119.881 120.200 -0.076 0.000 2.413 251 E HA 0.326 4.676 4.350 -0.000 0.000 0.203 251 E C -0.672 175.415 176.600 -0.854 0.000 0.957 251 E CA 0.532 56.648 56.400 -0.474 0.000 0.950 251 E CB 0.221 29.525 29.700 -0.660 0.000 0.957 251 E HN 0.693 nan 8.360 nan 0.000 0.497 252 F N 0.001 119.937 119.950 -0.023 0.000 2.581 252 F HA 0.456 4.983 4.527 -0.000 0.000 0.311 252 F C -0.296 175.499 175.800 -0.009 0.000 1.113 252 F CA -2.016 55.974 58.000 -0.018 0.000 0.935 252 F CB 1.058 40.037 39.000 -0.036 0.000 1.232 252 F HN -0.300 nan 8.300 nan 0.000 0.445 253 V N 0.365 120.381 119.914 0.171 0.000 2.612 253 V HA 0.770 4.890 4.120 -0.000 0.000 0.301 253 V C -0.429 175.713 176.094 0.079 0.000 1.046 253 V CA -0.953 61.410 62.300 0.106 0.000 0.946 253 V CB 1.842 33.703 31.823 0.063 0.000 1.003 253 V HN 0.957 nan 8.190 nan 0.000 0.459 254 R N 3.324 123.844 120.500 0.032 0.000 2.388 254 R HA 0.773 5.113 4.340 -0.000 0.000 0.314 254 R C -1.284 174.970 176.300 -0.077 0.000 0.959 254 R CA -0.420 55.666 56.100 -0.024 0.000 0.851 254 R CB 1.810 32.085 30.300 -0.041 0.000 1.168 254 R HN 1.061 nan 8.270 nan 0.000 0.472 255 V N 0.714 120.568 119.914 -0.100 0.000 3.001 255 V HA 0.464 4.584 4.120 -0.000 0.000 0.314 255 V C 0.158 176.152 176.094 -0.166 0.000 1.099 255 V CA -0.748 61.476 62.300 -0.126 0.000 0.989 255 V CB 1.940 33.744 31.823 -0.032 0.000 1.040 255 V HN 0.875 nan 8.190 nan 0.000 0.434 256 H N -0.311 118.773 119.070 0.024 0.000 2.355 256 H HA 0.189 4.745 4.556 -0.000 0.000 0.303 256 H C 0.362 175.704 175.328 0.024 0.000 1.061 256 H CA 1.452 57.521 56.048 0.035 0.000 1.368 256 H CB 0.379 30.169 29.762 0.047 0.000 1.412 256 H HN 0.681 nan 8.280 nan 0.000 0.523 257 D N 1.744 122.232 120.400 0.147 0.000 3.057 257 D HA 0.027 4.667 4.640 -0.000 0.000 0.246 257 D C 1.220 177.536 176.300 0.028 0.000 1.238 257 D CA 0.035 54.084 54.000 0.082 0.000 0.949 257 D CB 0.517 41.357 40.800 0.067 0.000 1.086 257 D HN 0.110 nan 8.370 nan 0.000 0.487 258 V N 1.336 121.250 119.914 -0.001 0.000 2.243 258 V HA -0.407 3.713 4.120 -0.000 0.000 0.258 258 V C 2.594 178.669 176.094 -0.031 0.000 1.073 258 V CA 2.203 64.477 62.300 -0.043 0.000 1.069 258 V CB -0.547 31.226 31.823 -0.084 0.000 0.681 258 V HN 0.419 nan 8.190 nan 0.000 0.457 259 K N -0.384 120.005 120.400 -0.020 0.000 2.015 259 K HA -0.313 4.007 4.320 -0.000 0.000 0.216 259 K C 2.120 178.712 176.600 -0.013 0.000 1.052 259 K CA 2.499 58.775 56.287 -0.018 0.000 0.937 259 K CB -0.201 32.295 32.500 -0.006 0.000 0.719 259 K HN 0.585 nan 8.250 nan 0.000 0.446 260 E N -0.038 120.161 120.200 -0.003 0.000 2.017 260 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 260 E C 2.063 178.663 176.600 0.000 0.000 0.997 260 E CA 1.681 58.082 56.400 0.001 0.000 0.804 260 E CB -0.081 29.623 29.700 0.007 0.000 0.757 260 E HN 0.285 nan 8.360 nan 0.000 0.448 261 M N 0.287 119.888 119.600 0.001 0.000 2.149 261 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 261 M C 2.396 178.692 176.300 -0.006 0.000 1.064 261 M CA 1.239 56.540 55.300 0.002 0.000 1.102 261 M CB -1.262 31.341 32.600 0.004 0.000 1.369 261 M HN 0.049 nan 8.290 nan 0.000 0.408 262 S N 0.354 116.042 115.700 -0.020 0.000 2.359 262 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 262 S C 2.053 176.646 174.600 -0.012 0.000 1.035 262 S CA 1.312 59.494 58.200 -0.030 0.000 1.018 262 S CB -0.018 63.149 63.200 -0.054 0.000 0.876 262 S HN 0.473 nan 8.310 nan 0.000 0.448 263 R N -0.147 120.348 120.500 -0.009 0.000 2.115 263 R HA 0.127 4.467 4.340 -0.000 0.000 0.226 263 R C 2.459 178.760 176.300 0.002 0.000 1.100 263 R CA 1.087 57.186 56.100 -0.003 0.000 0.980 263 R CB -0.290 30.008 30.300 -0.003 0.000 0.875 263 R HN 0.435 nan 8.270 nan 0.000 0.445 264 M N 0.257 119.859 119.600 0.003 0.000 2.175 264 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 264 M C 2.378 178.683 176.300 0.008 0.000 1.063 264 M CA 1.500 56.803 55.300 0.006 0.000 1.119 264 M CB -0.103 32.501 32.600 0.007 0.000 1.377 264 M HN 0.248 nan 8.290 nan 0.000 0.415 265 A N 0.806 123.631 122.820 0.009 0.000 1.873 265 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 265 A C 2.312 179.902 177.584 0.011 0.000 1.186 265 A CA 2.352 54.395 52.037 0.011 0.000 0.616 265 A CB -1.142 17.867 19.000 0.015 0.000 0.823 265 A HN 0.444 nan 8.150 nan 0.000 0.442 266 K N -0.984 119.424 120.400 0.013 0.000 2.160 266 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 266 K C 1.885 178.489 176.600 0.007 0.000 1.047 266 K CA 2.317 58.612 56.287 0.012 0.000 0.930 266 K CB -0.836 31.673 32.500 0.015 0.000 0.720 266 K HN 0.555 nan 8.250 nan 0.000 0.450 267 M N -0.113 119.490 119.600 0.006 0.000 2.073 267 M HA 0.060 4.540 4.480 -0.000 0.000 0.259 267 M C 2.211 178.514 176.300 0.004 0.000 1.079 267 M CA 1.570 56.873 55.300 0.004 0.000 1.131 267 M CB -0.251 32.352 32.600 0.004 0.000 1.316 267 M HN 0.319 nan 8.290 nan 0.000 0.415 268 M N 0.691 120.295 119.600 0.006 0.000 2.405 268 M HA -0.338 4.142 4.480 -0.000 0.000 0.256 268 M C 1.847 178.149 176.300 0.003 0.000 1.067 268 M CA 2.281 57.585 55.300 0.006 0.000 1.073 268 M CB -2.075 30.531 32.600 0.008 0.000 1.273 268 M HN 0.307 nan 8.290 nan 0.000 0.443 269 D N -0.293 120.108 120.400 0.002 0.000 2.191 269 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 269 D C 1.768 178.066 176.300 -0.002 0.000 1.003 269 D CA 2.000 55.998 54.000 -0.002 0.000 0.867 269 D CB -0.160 40.637 40.800 -0.004 0.000 0.926 269 D HN 0.526 nan 8.370 nan 0.000 0.450 270 A N -0.831 121.988 122.820 -0.001 0.000 2.132 270 A HA 0.095 4.415 4.320 -0.000 0.000 0.213 270 A C 2.030 179.613 177.584 -0.001 0.000 1.154 270 A CA 0.277 52.313 52.037 -0.001 0.000 0.753 270 A CB -0.213 18.786 19.000 -0.001 0.000 0.826 270 A HN 0.133 nan 8.150 nan 0.000 0.469 271 M N -0.157 119.443 119.600 0.001 0.000 2.288 271 M HA 0.047 4.527 4.480 -0.000 0.000 0.266 271 M C 1.814 178.114 176.300 0.000 0.000 1.072 271 M CA 1.102 56.402 55.300 0.001 0.000 1.132 271 M CB -0.015 32.586 32.600 0.003 0.000 1.386 271 M HN 0.632 nan 8.290 nan 0.000 0.432 272 I N -2.582 117.988 120.570 0.000 0.000 3.956 272 I HA 0.290 4.460 4.170 -0.000 0.000 0.333 272 I C 0.731 176.846 176.117 -0.003 0.000 1.302 272 I CA 0.737 62.036 61.300 -0.001 0.000 1.122 272 I CB -0.708 37.293 38.000 0.001 0.000 1.013 272 I HN 0.442 nan 8.210 nan 0.000 0.405 273 G N 3.262 112.060 108.800 -0.003 0.000 2.272 273 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.280 273 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.280 273 G C 0.110 175.007 174.900 -0.005 0.000 1.067 273 G CA 0.776 45.873 45.100 -0.005 0.000 0.902 273 G HN 0.720 nan 8.290 nan 0.000 0.500 274 K N 0.000 120.397 120.400 -0.004 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 274 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543