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 2wod_1_B DATA FIRST_RESID 3 DATA SEQUENCE GPSVHDRALG AFLGLAVGDA LGATVEFMTK GEIAQQYGIH RKMTGGGWLR DATA SEQUENCE LKPGQITDDT EMSLALGRSL AAKGTLDVAD ICEEFALWLK SRPVDVGNTC DATA SEQUENCE RRGIRRYMHE GTTTAPYSEG DAGNGAAMRC LPAALATLGH PADLEPWVLA DATA SEQUENCE QARITHNHPL SDAACLTLGR MVHHLIGGRG MKACREEANR LVHQHRDFHF DATA SEQUENCE EPYKGQSSAY IVDTMQTVLH YYFVTDTFKS CLIQTVNQGG DADTTGALAG DATA SEQUENCE MLAGATYGVD DIPSGWLSKL DMKVEREIRR QVDALLALAG L 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.923 174.900 0.038 0.000 0.946 3 G CA 0.000 45.123 45.100 0.038 0.000 0.502 4 P HA 0.469 nan 4.420 nan 0.000 0.271 4 P C 0.237 177.560 177.300 0.038 0.000 1.218 4 P CA -0.022 63.104 63.100 0.044 0.000 0.780 4 P CB 1.345 33.076 31.700 0.051 0.000 0.901 5 S N 0.324 116.050 115.700 0.044 0.000 2.614 5 S HA 0.104 4.575 4.470 0.001 0.000 0.265 5 S C 1.303 175.933 174.600 0.051 0.000 1.303 5 S CA -0.731 57.497 58.200 0.048 0.000 1.000 5 S CB 0.499 63.736 63.200 0.061 0.000 0.935 5 S HN 0.170 nan 8.310 nan 0.000 0.551 6 V N 1.518 121.460 119.914 0.047 0.000 2.317 6 V HA -0.247 3.873 4.120 0.001 0.000 0.251 6 V C 2.551 178.684 176.094 0.065 0.000 1.065 6 V CA 2.458 64.780 62.300 0.038 0.000 1.049 6 V CB -1.456 30.382 31.823 0.026 0.000 0.651 6 V HN 1.028 nan 8.190 nan 0.000 0.450 7 H N -0.105 118.966 119.070 0.001 0.000 2.321 7 H HA -0.181 4.375 4.556 0.000 0.000 0.300 7 H C 2.231 177.567 175.328 0.013 0.000 1.087 7 H CA 1.984 58.037 56.048 0.008 0.000 1.319 7 H CB 0.026 29.791 29.762 0.005 0.000 1.379 7 H HN 0.432 nan 8.280 nan 0.000 0.501 8 D N 0.228 120.664 120.400 0.059 0.000 2.149 8 D HA -0.128 4.513 4.640 0.001 0.000 0.198 8 D C 2.454 178.740 176.300 -0.023 0.000 0.990 8 D CA 0.894 54.899 54.000 0.008 0.000 0.839 8 D CB -0.154 40.672 40.800 0.043 0.000 0.948 8 D HN 0.441 nan 8.370 nan 0.000 0.460 9 R N 0.504 120.999 120.500 -0.009 0.000 2.073 9 R HA 0.081 4.421 4.340 0.001 0.000 0.229 9 R C 2.312 178.596 176.300 -0.028 0.000 1.120 9 R CA 1.054 57.148 56.100 -0.009 0.000 0.967 9 R CB -0.173 30.124 30.300 -0.005 0.000 0.862 9 R HN 0.070 nan 8.270 nan 0.000 0.436 10 A N 1.204 123.993 122.820 -0.051 0.000 1.898 10 A HA -0.121 4.200 4.320 0.001 0.000 0.216 10 A C 2.053 179.609 177.584 -0.047 0.000 1.181 10 A CA 0.889 52.898 52.037 -0.047 0.000 0.620 10 A CB -0.404 18.569 19.000 -0.045 0.000 0.819 10 A HN 0.158 nan 8.150 nan 0.000 0.442 11 L N 0.201 121.329 121.223 -0.159 0.000 2.046 11 L HA -0.049 4.291 4.340 0.001 0.000 0.208 11 L C 2.515 179.364 176.870 -0.035 0.000 1.077 11 L CA 2.121 56.878 54.840 -0.138 0.000 0.747 11 L CB -1.099 40.799 42.059 -0.268 0.000 0.896 11 L HN 0.349 nan 8.230 nan 0.000 0.432 12 G N -1.350 107.430 108.800 -0.035 0.000 2.442 12 G HA2 -0.284 3.677 3.960 0.001 0.000 0.219 12 G HA3 -0.284 3.677 3.960 0.001 0.000 0.219 12 G C 1.596 176.531 174.900 0.059 0.000 1.141 12 G CA 0.894 45.991 45.100 -0.005 0.000 0.763 12 G HN 0.603 nan 8.290 nan 0.000 0.554 13 A N -0.143 122.708 122.820 0.050 0.000 1.897 13 A HA 0.207 4.527 4.320 0.001 0.000 0.215 13 A C 2.224 179.853 177.584 0.075 0.000 1.181 13 A CA 1.193 53.253 52.037 0.038 0.000 0.620 13 A CB -0.436 18.543 19.000 -0.034 0.000 0.821 13 A HN 0.382 nan 8.150 nan 0.000 0.443 14 F N -0.134 119.799 119.950 -0.027 0.000 2.179 14 F HA 0.020 4.547 4.527 0.000 0.000 0.292 14 F C 2.072 177.861 175.800 -0.017 0.000 1.089 14 F CA 0.635 58.618 58.000 -0.027 0.000 1.295 14 F CB 0.047 39.024 39.000 -0.038 0.000 1.041 14 F HN 0.083 nan 8.300 nan 0.000 0.487 15 L N -0.374 120.969 121.223 0.200 0.000 2.083 15 L HA -0.185 4.155 4.340 0.001 0.000 0.209 15 L C 2.692 179.628 176.870 0.111 0.000 1.083 15 L CA 1.332 56.225 54.840 0.089 0.000 0.752 15 L CB -1.352 40.709 42.059 0.004 0.000 0.899 15 L HN 0.263 nan 8.230 nan 0.000 0.433 16 G N 0.081 108.966 108.800 0.141 0.000 2.408 16 G HA2 -0.269 3.691 3.960 0.001 0.000 0.217 16 G HA3 -0.269 3.691 3.960 0.001 0.000 0.217 16 G C 1.612 176.661 174.900 0.247 0.000 1.150 16 G CA 0.629 45.910 45.100 0.301 0.000 0.776 16 G HN 0.230 nan 8.290 nan 0.000 0.542 17 L N 1.125 122.437 121.223 0.149 0.000 1.989 17 L HA 0.043 4.383 4.340 0.001 0.000 0.211 17 L C 3.158 180.076 176.870 0.079 0.000 1.071 17 L CA 2.301 57.184 54.840 0.072 0.000 0.749 17 L CB -0.466 41.609 42.059 0.027 0.000 0.890 17 L HN 0.233 nan 8.230 nan 0.000 0.431 18 A N -1.165 121.730 122.820 0.126 0.000 1.877 18 A HA -0.175 4.146 4.320 0.001 0.000 0.216 18 A C 2.260 179.866 177.584 0.037 0.000 1.186 18 A CA 2.083 54.169 52.037 0.082 0.000 0.620 18 A CB -1.193 17.854 19.000 0.079 0.000 0.822 18 A HN 0.316 nan 8.150 nan 0.000 0.443 19 V N -0.084 119.865 119.914 0.059 0.000 2.343 19 V HA -0.201 3.919 4.120 0.001 0.000 0.247 19 V C 2.790 178.823 176.094 -0.103 0.000 1.051 19 V CA 2.045 64.348 62.300 0.005 0.000 1.036 19 V CB -1.374 30.522 31.823 0.121 0.000 0.654 19 V HN 0.637 nan 8.190 nan 0.000 0.451 20 G N -0.624 108.152 108.800 -0.041 0.000 2.402 20 G HA2 -0.306 3.654 3.960 0.001 0.000 0.216 20 G HA3 -0.306 3.654 3.960 0.001 0.000 0.216 20 G C 1.380 176.213 174.900 -0.112 0.000 1.162 20 G CA 1.012 46.039 45.100 -0.121 0.000 0.777 20 G HN 0.529 nan 8.290 nan 0.000 0.539 21 D N 1.163 121.526 120.400 -0.061 0.000 2.092 21 D HA -0.049 4.591 4.640 0.001 0.000 0.193 21 D C 2.758 179.031 176.300 -0.045 0.000 0.994 21 D CA 1.514 55.490 54.000 -0.041 0.000 0.828 21 D CB -0.498 40.295 40.800 -0.011 0.000 0.963 21 D HN 0.222 nan 8.370 nan 0.000 0.450 22 A N 0.104 122.890 122.820 -0.056 0.000 1.902 22 A HA -0.100 4.220 4.320 0.001 0.000 0.217 22 A C 2.297 179.830 177.584 -0.086 0.000 1.181 22 A CA 1.326 53.329 52.037 -0.057 0.000 0.623 22 A CB -0.878 18.089 19.000 -0.055 0.000 0.818 22 A HN 0.360 nan 8.150 nan 0.000 0.443 23 L N -0.101 121.012 121.223 -0.183 0.000 2.027 23 L HA -0.002 4.338 4.340 0.001 0.000 0.206 23 L C 2.467 179.325 176.870 -0.019 0.000 1.074 23 L CA 2.184 56.894 54.840 -0.217 0.000 0.745 23 L CB -0.856 40.874 42.059 -0.548 0.000 0.898 23 L HN 0.323 nan 8.230 nan 0.000 0.433 24 G N -1.478 107.279 108.800 -0.072 0.000 2.408 24 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 24 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 24 G C 1.602 176.491 174.900 -0.018 0.000 1.150 24 G CA 0.614 45.688 45.100 -0.042 0.000 0.776 24 G HN 0.579 nan 8.290 nan 0.000 0.542 25 A N 0.371 123.190 122.820 -0.000 0.000 1.972 25 A HA -0.020 4.300 4.320 0.001 0.000 0.219 25 A C 2.470 180.090 177.584 0.060 0.000 1.169 25 A CA 2.319 54.385 52.037 0.047 0.000 0.635 25 A CB -0.838 18.182 19.000 0.034 0.000 0.810 25 A HN 0.277 nan 8.150 nan 0.000 0.446 26 T N -0.410 114.136 114.554 -0.013 0.000 2.788 26 T HA -0.080 4.270 4.350 0.001 0.000 0.268 26 T C 1.491 176.136 174.700 -0.092 0.000 1.044 26 T CA 1.887 63.941 62.100 -0.078 0.000 1.139 26 T CB -0.330 68.400 68.868 -0.231 0.000 0.867 26 T HN 0.729 nan 8.240 nan 0.000 0.454 27 V N -1.027 118.800 119.914 -0.145 0.000 3.214 27 V HA 0.414 4.535 4.120 0.001 0.000 0.330 27 V C 0.300 176.407 176.094 0.022 0.000 1.403 27 V CA -0.635 61.617 62.300 -0.079 0.000 1.143 27 V CB -0.393 31.310 31.823 -0.200 0.000 1.098 27 V HN 0.247 nan 8.190 nan 0.000 0.463 28 E N 0.693 120.941 120.200 0.079 0.000 2.465 28 E HA 0.141 4.491 4.350 0.001 0.000 0.260 28 E C 0.094 176.735 176.600 0.068 0.000 0.980 28 E CA 0.510 56.915 56.400 0.009 0.000 0.927 28 E CB 0.053 29.848 29.700 0.159 0.000 0.934 28 E HN 0.500 nan 8.360 nan 0.000 0.459 29 F N -0.145 119.759 119.950 -0.076 0.000 2.656 29 F HA -0.310 4.217 4.527 0.000 0.000 0.381 29 F C 0.476 176.231 175.800 -0.074 0.000 0.603 29 F CA 0.287 58.200 58.000 -0.146 0.000 1.335 29 F CB -1.411 37.378 39.000 -0.352 0.000 1.836 29 F HN 0.479 nan 8.300 nan 0.000 0.290 30 M N 0.817 120.476 119.600 0.099 0.000 2.314 30 M HA 0.370 4.851 4.480 0.001 0.000 0.342 30 M C 0.901 177.236 176.300 0.058 0.000 1.171 30 M CA -0.091 55.260 55.300 0.084 0.000 1.098 30 M CB 1.275 33.933 32.600 0.096 0.000 1.559 30 M HN 0.170 nan 8.290 nan 0.000 0.459 31 T N -1.593 112.996 114.554 0.058 0.000 2.882 31 T HA 0.208 4.558 4.350 0.001 0.000 0.287 31 T C 0.963 175.701 174.700 0.063 0.000 1.014 31 T CA -0.768 61.364 62.100 0.052 0.000 1.049 31 T CB 1.252 70.147 68.868 0.045 0.000 1.001 31 T HN 0.806 nan 8.240 nan 0.000 0.525 32 K N 1.189 121.630 120.400 0.068 0.000 2.089 32 K HA -0.166 4.154 4.320 0.001 0.000 0.210 32 K C 2.290 178.936 176.600 0.077 0.000 1.048 32 K CA 1.947 58.282 56.287 0.080 0.000 0.926 32 K CB -1.060 31.498 32.500 0.096 0.000 0.714 32 K HN 0.842 nan 8.250 nan 0.000 0.448 33 G N 0.504 109.342 108.800 0.064 0.000 2.402 33 G HA2 -0.228 3.733 3.960 0.001 0.000 0.216 33 G HA3 -0.228 3.733 3.960 0.001 0.000 0.216 33 G C 1.119 176.054 174.900 0.058 0.000 1.162 33 G CA 0.731 45.865 45.100 0.057 0.000 0.777 33 G HN 0.422 nan 8.290 nan 0.000 0.539 34 E N 0.071 120.305 120.200 0.058 0.000 2.110 34 E HA -0.074 4.277 4.350 0.001 0.000 0.193 34 E C 2.473 179.124 176.600 0.085 0.000 0.988 34 E CA 0.606 57.040 56.400 0.056 0.000 0.804 34 E CB -0.152 29.581 29.700 0.055 0.000 0.745 34 E HN 0.505 nan 8.360 nan 0.000 0.458 35 I N 1.114 121.758 120.570 0.123 0.000 2.226 35 I HA -0.273 3.898 4.170 0.001 0.000 0.245 35 I C 2.543 178.779 176.117 0.199 0.000 1.100 35 I CA 1.031 62.456 61.300 0.210 0.000 1.374 35 I CB -0.320 37.779 38.000 0.164 0.000 1.057 35 I HN 0.079 nan 8.210 nan 0.000 0.413 36 A N 0.154 123.050 122.820 0.127 0.000 1.902 36 A HA -0.275 4.045 4.320 0.001 0.000 0.217 36 A C 2.252 179.882 177.584 0.077 0.000 1.181 36 A CA 1.896 53.997 52.037 0.105 0.000 0.623 36 A CB -0.611 18.438 19.000 0.081 0.000 0.818 36 A HN 0.416 nan 8.150 nan 0.000 0.443 37 Q N -0.276 119.555 119.800 0.051 0.000 2.030 37 Q HA -0.239 4.101 4.340 0.001 0.000 0.204 37 Q C 2.179 178.167 176.000 -0.020 0.000 0.986 37 Q CA 2.589 58.402 55.803 0.016 0.000 0.843 37 Q CB -0.373 28.369 28.738 0.007 0.000 0.904 37 Q HN 0.756 nan 8.270 nan 0.000 0.420 38 Q N -2.138 117.625 119.800 -0.062 0.000 2.163 38 Q HA -0.074 4.266 4.340 0.001 0.000 0.198 38 Q C 0.880 176.678 176.000 -0.336 0.000 0.954 38 Q CA 0.959 56.615 55.803 -0.245 0.000 0.851 38 Q CB 0.200 28.699 28.738 -0.398 0.000 0.928 38 Q HN 0.509 nan 8.270 nan 0.000 0.459 39 Y N -1.664 118.667 120.300 0.052 0.000 2.444 39 Y HA 0.299 4.849 4.550 0.001 0.000 0.252 39 Y C 1.454 177.399 175.900 0.076 0.000 1.091 39 Y CA 0.377 58.523 58.100 0.077 0.000 1.276 39 Y CB 0.964 39.494 38.460 0.116 0.000 1.170 39 Y HN 0.286 nan 8.280 nan 0.000 0.517 40 G N 1.636 110.547 108.800 0.185 0.000 4.610 40 G HA2 -0.353 3.607 3.960 0.001 0.000 0.323 40 G HA3 -0.353 3.607 3.960 0.001 0.000 0.323 40 G C 0.074 175.065 174.900 0.153 0.000 1.377 40 G CA 0.506 45.688 45.100 0.137 0.000 1.023 40 G HN 0.171 nan 8.290 nan 0.000 0.755 41 I N 1.194 121.859 120.570 0.158 0.000 2.439 41 I HA 0.383 4.554 4.170 0.001 0.000 0.285 41 I C -0.181 176.029 176.117 0.155 0.000 1.021 41 I CA -0.917 60.462 61.300 0.132 0.000 1.091 41 I CB 1.918 39.966 38.000 0.080 0.000 1.242 41 I HN 0.520 nan 8.210 nan 0.000 0.439 42 H N 7.550 126.631 119.070 0.019 0.000 2.878 42 H HA 0.278 4.835 4.556 0.000 0.000 0.290 42 H C 0.533 175.824 175.328 -0.063 0.000 1.065 42 H CA 0.011 55.973 56.048 -0.142 0.000 1.477 42 H CB 0.499 30.030 29.762 -0.385 0.000 1.484 42 H HN 0.621 nan 8.280 nan 0.000 0.504 43 R N 2.946 123.225 120.500 -0.367 0.000 2.504 43 R HA 0.252 4.593 4.340 0.001 0.000 0.396 43 R C -0.819 175.521 176.300 0.068 0.000 0.896 43 R CA -0.585 55.424 56.100 -0.152 0.000 1.152 43 R CB 0.392 30.735 30.300 0.072 0.000 1.681 43 R HN 0.303 nan 8.270 nan 0.000 0.537 44 K N 1.080 121.425 120.400 -0.093 0.000 2.385 44 K HA 0.439 4.759 4.320 0.001 0.000 0.248 44 K C -0.291 176.341 176.600 0.053 0.000 0.955 44 K CA -1.154 55.213 56.287 0.134 0.000 0.816 44 K CB 1.950 34.530 32.500 0.133 0.000 1.250 44 K HN -0.088 nan 8.250 nan 0.000 0.434 45 M N 3.208 122.882 119.600 0.123 0.000 2.821 45 M HA 0.024 4.504 4.480 0.001 0.000 0.305 45 M C 0.854 177.214 176.300 0.100 0.000 1.466 45 M CA 0.485 55.828 55.300 0.073 0.000 1.526 45 M CB -0.937 31.712 32.600 0.082 0.000 1.321 45 M HN 0.732 nan 8.290 nan 0.000 0.492 46 T N -1.890 112.738 114.554 0.124 0.000 3.065 46 T HA 0.365 4.716 4.350 0.001 0.000 0.252 46 T C 1.131 175.888 174.700 0.095 0.000 1.099 46 T CA 0.348 62.524 62.100 0.126 0.000 1.063 46 T CB 0.118 69.094 68.868 0.180 0.000 0.948 46 T HN 0.775 nan 8.240 nan 0.000 0.506 47 G N 0.886 109.729 108.800 0.071 0.000 2.645 47 G HA2 0.262 4.222 3.960 0.001 0.000 0.246 47 G HA3 0.262 4.222 3.960 0.001 0.000 0.246 47 G C 0.562 175.495 174.900 0.055 0.000 1.322 47 G CA -0.082 45.046 45.100 0.047 0.000 0.898 47 G HN 1.757 nan 8.290 nan 0.000 0.573 48 G N -1.499 107.325 108.800 0.040 0.000 2.528 48 G HA2 0.422 4.382 3.960 0.001 0.000 0.262 48 G HA3 0.422 4.382 3.960 0.001 0.000 0.262 48 G C 1.317 176.247 174.900 0.050 0.000 1.200 48 G CA 1.679 46.808 45.100 0.050 0.000 0.951 48 G HN 3.370 nan 8.290 nan 0.000 0.566 49 G N -1.979 106.880 108.800 0.098 0.000 2.693 49 G HA2 0.065 4.026 3.960 0.001 0.000 0.226 49 G HA3 0.065 4.026 3.960 0.001 0.000 0.226 49 G C 0.909 175.916 174.900 0.178 0.000 1.354 49 G CA 1.340 46.533 45.100 0.156 0.000 0.873 49 G HN 2.497 nan 8.290 nan 0.000 0.562 50 W N -0.525 120.818 121.300 0.073 0.000 2.519 50 W HA 0.213 4.873 4.660 0.001 0.000 0.266 50 W C 1.552 178.094 176.519 0.039 0.000 1.253 50 W CA 1.311 58.686 57.345 0.050 0.000 1.274 50 W CB -0.729 28.762 29.460 0.052 0.000 1.114 50 W HN 0.364 nan 8.180 nan 0.000 0.596 51 L N 1.442 122.256 121.223 -0.681 0.000 2.591 51 L HA 0.188 4.528 4.340 0.001 0.000 0.228 51 L C 1.044 177.737 176.870 -0.294 0.000 1.133 51 L CA 0.226 54.648 54.840 -0.696 0.000 0.880 51 L CB -0.529 41.130 42.059 -0.667 0.000 1.033 51 L HN -0.148 nan 8.230 nan 0.000 0.450 52 R N 0.334 120.743 120.500 -0.152 0.000 3.336 52 R HA -0.168 4.173 4.340 0.001 0.000 0.260 52 R C -0.299 175.964 176.300 -0.063 0.000 1.032 52 R CA 0.218 56.275 56.100 -0.071 0.000 0.693 52 R CB -2.485 27.776 30.300 -0.064 0.000 1.134 52 R HN 0.331 nan 8.270 nan 0.000 0.433 53 L N 0.547 121.737 121.223 -0.056 0.000 2.479 53 L HA 0.265 4.605 4.340 0.001 0.000 0.248 53 L C 1.185 178.049 176.870 -0.010 0.000 1.205 53 L CA -0.190 54.627 54.840 -0.039 0.000 0.817 53 L CB 0.382 42.421 42.059 -0.034 0.000 1.162 53 L HN 0.096 nan 8.230 nan 0.000 0.486 54 K N 0.561 120.959 120.400 -0.004 0.000 2.090 54 K HA 0.325 4.645 4.320 0.001 0.000 0.249 54 K C -2.339 174.273 176.600 0.019 0.000 0.995 54 K CA -1.652 54.641 56.287 0.010 0.000 0.914 54 K CB 0.684 33.189 32.500 0.008 0.000 1.057 54 K HN 0.227 nan 8.250 nan 0.000 0.462 55 P HA -0.062 nan 4.420 nan 0.000 0.261 55 P C 0.283 177.602 177.300 0.032 0.000 1.183 55 P CA 0.972 64.096 63.100 0.039 0.000 0.761 55 P CB 0.371 32.101 31.700 0.049 0.000 0.785 56 G N 1.956 110.771 108.800 0.026 0.000 2.184 56 G HA2 -0.312 3.648 3.960 0.001 0.000 0.264 56 G HA3 -0.312 3.648 3.960 0.001 0.000 0.264 56 G C 0.245 175.151 174.900 0.010 0.000 0.975 56 G CA 0.001 45.111 45.100 0.018 0.000 0.642 56 G HN 0.663 nan 8.290 nan 0.000 0.536 57 Q N 0.730 120.535 119.800 0.009 0.000 2.297 57 Q HA 0.519 4.860 4.340 0.001 0.000 0.267 57 Q C 1.232 177.237 176.000 0.008 0.000 1.006 57 Q CA -0.498 55.310 55.803 0.009 0.000 0.896 57 Q CB 0.286 29.026 28.738 0.004 0.000 1.186 57 Q HN 0.749 nan 8.270 nan 0.000 0.392 58 I N 0.815 121.395 120.570 0.017 0.000 3.156 58 I HA 0.513 4.684 4.170 0.001 0.000 0.306 58 I C 0.453 176.593 176.117 0.040 0.000 1.048 58 I CA -0.557 60.757 61.300 0.024 0.000 1.207 58 I CB 1.151 39.170 38.000 0.032 0.000 1.456 58 I HN 0.713 nan 8.210 nan 0.000 0.616 59 T N -1.914 112.671 114.554 0.052 0.000 2.572 59 T HA 0.272 4.623 4.350 0.001 0.000 0.244 59 T C 0.686 175.457 174.700 0.118 0.000 0.860 59 T CA 0.194 62.345 62.100 0.084 0.000 1.125 59 T CB 0.322 69.236 68.868 0.077 0.000 1.491 59 T HN 0.744 nan 8.240 nan 0.000 0.532 60 D N 0.342 120.840 120.400 0.163 0.000 2.219 60 D HA -0.096 4.544 4.640 0.001 0.000 0.205 60 D C 1.089 177.349 176.300 -0.068 0.000 0.970 60 D CA 1.253 55.346 54.000 0.155 0.000 0.851 60 D CB -0.914 40.072 40.800 0.310 0.000 0.943 60 D HN 0.604 nan 8.370 nan 0.000 0.488 61 D N 0.379 120.761 120.400 -0.031 0.000 2.106 61 D HA -0.143 4.498 4.640 0.001 0.000 0.191 61 D C 1.906 178.156 176.300 -0.083 0.000 0.997 61 D CA 2.455 56.409 54.000 -0.077 0.000 0.834 61 D CB -0.449 40.322 40.800 -0.048 0.000 0.956 61 D HN 0.239 nan 8.370 nan 0.000 0.448 62 T N 0.048 114.586 114.554 -0.025 0.000 2.896 62 T HA -0.027 4.324 4.350 0.001 0.000 0.263 62 T C 1.644 176.343 174.700 -0.002 0.000 1.050 62 T CA 0.682 62.803 62.100 0.034 0.000 1.140 62 T CB -0.106 68.801 68.868 0.065 0.000 0.877 62 T HN 0.198 nan 8.240 nan 0.000 0.457 63 E N 0.850 121.005 120.200 -0.073 0.000 2.152 63 E HA 0.037 4.387 4.350 0.001 0.000 0.192 63 E C 2.105 178.443 176.600 -0.437 0.000 0.983 63 E CA 0.780 57.090 56.400 -0.150 0.000 0.818 63 E CB -0.113 29.587 29.700 -0.000 0.000 0.758 63 E HN 0.466 nan 8.360 nan 0.000 0.467 64 M N 0.098 119.321 119.600 -0.627 0.000 2.288 64 M HA -0.066 4.415 4.480 0.001 0.000 0.266 64 M C 2.284 178.446 176.300 -0.230 0.000 1.072 64 M CA 0.784 55.657 55.300 -0.712 0.000 1.132 64 M CB 0.119 32.178 32.600 -0.902 0.000 1.386 64 M HN -0.019 nan 8.290 nan 0.000 0.432 65 S N 1.117 116.740 115.700 -0.128 0.000 2.355 65 S HA -0.036 4.434 4.470 0.001 0.000 0.222 65 S C 1.865 176.567 174.600 0.171 0.000 1.031 65 S CA 1.052 59.259 58.200 0.012 0.000 0.993 65 S CB -0.327 62.868 63.200 -0.009 0.000 0.859 65 S HN 0.400 nan 8.310 nan 0.000 0.453 66 L N 1.108 122.428 121.223 0.162 0.000 2.131 66 L HA -0.102 4.238 4.340 0.001 0.000 0.210 66 L C 2.741 179.661 176.870 0.083 0.000 1.092 66 L CA 1.063 55.983 54.840 0.134 0.000 0.759 66 L CB -0.645 41.437 42.059 0.039 0.000 0.903 66 L HN 0.323 nan 8.230 nan 0.000 0.435 67 A N 0.029 122.880 122.820 0.051 0.000 1.898 67 A HA -0.202 4.118 4.320 0.001 0.000 0.216 67 A C 2.183 179.826 177.584 0.097 0.000 1.181 67 A CA 1.492 53.589 52.037 0.101 0.000 0.620 67 A CB -0.577 18.522 19.000 0.165 0.000 0.819 67 A HN 0.314 nan 8.150 nan 0.000 0.442 68 L N 0.199 121.523 121.223 0.168 0.000 1.994 68 L HA -0.010 4.330 4.340 0.001 0.000 0.208 68 L C 2.377 179.261 176.870 0.024 0.000 1.071 68 L CA 2.590 57.465 54.840 0.057 0.000 0.745 68 L CB -1.228 40.914 42.059 0.137 0.000 0.892 68 L HN 0.272 nan 8.230 nan 0.000 0.431 69 G N -0.931 107.928 108.800 0.098 0.000 2.432 69 G HA2 -0.308 3.653 3.960 0.001 0.000 0.219 69 G HA3 -0.308 3.653 3.960 0.001 0.000 0.219 69 G C 1.796 176.738 174.900 0.069 0.000 1.135 69 G CA 0.753 45.926 45.100 0.121 0.000 0.767 69 G HN 0.454 nan 8.290 nan 0.000 0.550 70 R N 0.301 120.830 120.500 0.048 0.000 2.091 70 R HA -0.084 4.256 4.340 0.001 0.000 0.238 70 R C 2.672 178.967 176.300 -0.009 0.000 1.136 70 R CA 1.825 57.937 56.100 0.020 0.000 0.959 70 R CB -0.397 29.917 30.300 0.022 0.000 0.856 70 R HN 0.364 nan 8.270 nan 0.000 0.437 71 S N 0.137 115.811 115.700 -0.043 0.000 2.357 71 S HA -0.045 4.425 4.470 0.001 0.000 0.221 71 S C 1.981 176.530 174.600 -0.085 0.000 1.031 71 S CA 0.940 59.087 58.200 -0.088 0.000 0.982 71 S CB -0.173 62.927 63.200 -0.167 0.000 0.853 71 S HN 0.360 nan 8.310 nan 0.000 0.458 72 L N 1.194 122.374 121.223 -0.073 0.000 2.012 72 L HA -0.106 4.234 4.340 0.001 0.000 0.210 72 L C 2.995 179.868 176.870 0.005 0.000 1.073 72 L CA 1.417 56.224 54.840 -0.054 0.000 0.748 72 L CB -0.784 41.283 42.059 0.014 0.000 0.891 72 L HN 0.425 nan 8.230 nan 0.000 0.431 73 A N -0.011 122.826 122.820 0.029 0.000 1.858 73 A HA -0.168 4.152 4.320 0.001 0.000 0.216 73 A C 2.557 180.151 177.584 0.017 0.000 1.190 73 A CA 1.775 53.836 52.037 0.040 0.000 0.617 73 A CB -0.905 18.121 19.000 0.044 0.000 0.827 73 A HN 0.392 nan 8.150 nan 0.000 0.443 74 A N -0.546 122.274 122.820 0.000 0.000 1.892 74 A HA -0.195 4.126 4.320 0.001 0.000 0.218 74 A C 2.051 179.626 177.584 -0.015 0.000 1.188 74 A CA 2.023 54.056 52.037 -0.008 0.000 0.631 74 A CB -0.327 18.663 19.000 -0.017 0.000 0.822 74 A HN 0.380 nan 8.150 nan 0.000 0.447 75 K N -2.005 118.375 120.400 -0.033 0.000 2.356 75 K HA 0.141 4.462 4.320 0.001 0.000 0.195 75 K C 1.289 177.873 176.600 -0.027 0.000 1.037 75 K CA 0.807 57.067 56.287 -0.045 0.000 1.014 75 K CB -0.277 32.170 32.500 -0.087 0.000 0.815 75 K HN 0.836 nan 8.250 nan 0.000 0.507 76 G N 1.842 110.641 108.800 -0.002 0.000 2.168 76 G HA2 -0.270 3.690 3.960 0.001 0.000 0.257 76 G HA3 -0.270 3.690 3.960 0.001 0.000 0.257 76 G C 0.240 175.178 174.900 0.063 0.000 0.997 76 G CA 1.273 46.399 45.100 0.043 0.000 0.708 76 G HN 0.455 nan 8.290 nan 0.000 0.520 77 T N -1.996 112.533 114.554 -0.042 0.000 2.686 77 T HA 0.476 4.827 4.350 0.001 0.000 0.308 77 T C -1.208 173.162 174.700 -0.551 0.000 1.667 77 T CA -0.015 61.984 62.100 -0.169 0.000 0.987 77 T CB 0.824 69.654 68.868 -0.063 0.000 1.652 77 T HN 1.218 nan 8.240 nan 0.000 0.496 78 L N 3.271 123.860 121.223 -1.057 0.000 2.456 78 L HA 0.518 4.859 4.340 0.001 0.000 0.277 78 L C -0.537 176.044 176.870 -0.480 0.000 1.124 78 L CA 0.414 54.659 54.840 -0.991 0.000 0.880 78 L CB 0.246 41.428 42.059 -1.460 0.000 1.192 78 L HN 0.541 nan 8.230 nan 0.000 0.463 79 D N 4.023 124.209 120.400 -0.357 0.000 2.408 79 D HA 0.130 4.770 4.640 0.001 0.000 0.261 79 D C 0.834 176.992 176.300 -0.238 0.000 1.190 79 D CA -0.303 53.557 54.000 -0.234 0.000 0.910 79 D CB 1.404 42.096 40.800 -0.180 0.000 1.097 79 D HN 0.365 nan 8.370 nan 0.000 0.522 80 V N 3.014 122.801 119.914 -0.212 0.000 2.594 80 V HA -0.176 3.944 4.120 0.001 0.000 0.253 80 V C 2.470 178.422 176.094 -0.237 0.000 1.069 80 V CA 2.010 64.181 62.300 -0.215 0.000 1.082 80 V CB -0.580 31.157 31.823 -0.142 0.000 0.680 80 V HN 0.599 nan 8.190 nan 0.000 0.469 81 A N 0.226 122.942 122.820 -0.173 0.000 1.929 81 A HA -0.239 4.081 4.320 0.001 0.000 0.216 81 A C 2.054 179.500 177.584 -0.230 0.000 1.176 81 A CA 1.868 53.808 52.037 -0.161 0.000 0.628 81 A CB -0.564 18.423 19.000 -0.021 0.000 0.816 81 A HN 0.561 nan 8.150 nan 0.000 0.444 82 D N -0.204 120.082 120.400 -0.190 0.000 2.144 82 D HA -0.090 4.551 4.640 0.001 0.000 0.200 82 D C 1.687 177.823 176.300 -0.274 0.000 0.978 82 D CA 1.175 55.067 54.000 -0.180 0.000 0.833 82 D CB -0.196 40.520 40.800 -0.141 0.000 0.961 82 D HN 0.476 nan 8.370 nan 0.000 0.470 83 I N -0.170 120.174 120.570 -0.377 0.000 2.226 83 I HA -0.301 3.869 4.170 0.001 0.000 0.245 83 I C 2.428 178.073 176.117 -0.787 0.000 1.100 83 I CA 0.504 61.445 61.300 -0.599 0.000 1.374 83 I CB -0.292 37.331 38.000 -0.629 0.000 1.057 83 I HN 0.230 nan 8.210 nan 0.000 0.413 84 C N 0.574 119.476 119.300 -0.663 0.000 2.413 84 C HA -0.159 4.301 4.460 0.001 0.000 0.276 84 C C 2.810 177.455 174.990 -0.576 0.000 1.236 84 C CA 0.844 59.401 59.018 -0.769 0.000 1.735 84 C CB -0.951 25.989 27.740 -1.334 0.000 2.031 84 C HN 0.482 nan 8.230 nan 0.000 0.474 85 E N 0.619 120.579 120.200 -0.401 0.000 2.058 85 E HA -0.164 4.186 4.350 0.001 0.000 0.194 85 E C 2.158 178.766 176.600 0.015 0.000 0.997 85 E CA 1.164 57.533 56.400 -0.051 0.000 0.801 85 E CB -0.450 29.252 29.700 0.002 0.000 0.746 85 E HN 0.631 nan 8.360 nan 0.000 0.450 86 E N 0.005 120.167 120.200 -0.065 0.000 2.077 86 E HA -0.133 4.217 4.350 0.001 0.000 0.193 86 E C 2.018 178.777 176.600 0.264 0.000 0.989 86 E CA 0.603 57.030 56.400 0.046 0.000 0.800 86 E CB -0.326 29.346 29.700 -0.047 0.000 0.746 86 E HN 0.240 nan 8.360 nan 0.000 0.452 87 F N 0.924 120.918 119.950 0.073 0.000 2.186 87 F HA -0.049 4.479 4.527 0.001 0.000 0.299 87 F C 2.427 178.412 175.800 0.310 0.000 1.090 87 F CA 0.538 58.657 58.000 0.197 0.000 1.307 87 F CB -1.415 37.650 39.000 0.109 0.000 1.019 87 F HN -0.029 nan 8.300 nan 0.000 0.489 88 A N 0.517 123.568 122.820 0.385 0.000 1.858 88 A HA -0.148 4.173 4.320 0.001 0.000 0.216 88 A C 2.376 180.105 177.584 0.241 0.000 1.190 88 A CA 1.436 53.659 52.037 0.310 0.000 0.617 88 A CB -1.171 18.029 19.000 0.332 0.000 0.827 88 A HN 0.343 nan 8.150 nan 0.000 0.443 89 L N -2.362 118.995 121.223 0.223 0.000 2.043 89 L HA -0.241 4.099 4.340 0.001 0.000 0.212 89 L C 2.549 179.544 176.870 0.208 0.000 1.075 89 L CA 1.905 56.851 54.840 0.177 0.000 0.752 89 L CB -0.532 41.620 42.059 0.155 0.000 0.891 89 L HN 0.804 nan 8.230 nan 0.000 0.432 90 W N 0.685 122.048 121.300 0.106 0.000 2.355 90 W HA -0.242 4.418 4.660 -0.000 0.000 0.309 90 W C 2.302 178.861 176.519 0.067 0.000 1.206 90 W CA 1.309 58.707 57.345 0.087 0.000 1.284 90 W CB -0.369 29.157 29.460 0.111 0.000 1.145 90 W HN 0.011 nan 8.180 nan 0.000 0.502 91 L N 1.946 123.092 121.223 -0.129 0.000 2.012 91 L HA -0.181 4.159 4.340 0.001 0.000 0.210 91 L C 2.285 178.998 176.870 -0.262 0.000 1.073 91 L CA 2.211 56.814 54.840 -0.396 0.000 0.748 91 L CB -1.091 40.928 42.059 -0.067 0.000 0.891 91 L HN -0.022 nan 8.230 nan 0.000 0.431 92 K N -0.789 119.557 120.400 -0.091 0.000 2.280 92 K HA -0.097 4.223 4.320 0.001 0.000 0.202 92 K C 1.931 178.478 176.600 -0.089 0.000 1.047 92 K CA 1.243 57.494 56.287 -0.060 0.000 0.942 92 K CB -0.284 32.218 32.500 0.003 0.000 0.739 92 K HN 0.558 nan 8.250 nan 0.000 0.457 93 S N 0.854 116.479 115.700 -0.125 0.000 2.607 93 S HA -0.018 4.452 4.470 0.001 0.000 0.224 93 S C -0.035 174.464 174.600 -0.169 0.000 0.969 93 S CA -0.235 57.897 58.200 -0.114 0.000 0.927 93 S CB -0.347 62.810 63.200 -0.071 0.000 0.772 93 S HN 0.222 nan 8.310 nan 0.000 0.533 94 R N 0.366 120.727 120.500 -0.232 0.000 2.877 94 R HA -0.089 4.251 4.340 0.001 0.000 0.275 94 R C -2.699 173.456 176.300 -0.242 0.000 0.924 94 R CA 0.296 56.265 56.100 -0.220 0.000 0.715 94 R CB -2.144 28.079 30.300 -0.129 0.000 1.761 94 R HN 0.430 nan 8.270 nan 0.000 0.498 95 P HA 0.003 nan 4.420 nan 0.000 0.272 95 P C 1.003 178.223 177.300 -0.132 0.000 1.240 95 P CA -0.549 62.395 63.100 -0.260 0.000 0.791 95 P CB 0.729 32.174 31.700 -0.425 0.000 0.978 96 V N -0.279 119.601 119.914 -0.056 0.000 2.392 96 V HA -0.158 3.963 4.120 0.001 0.000 0.249 96 V C 0.545 176.587 176.094 -0.087 0.000 1.059 96 V CA 2.290 64.542 62.300 -0.080 0.000 1.051 96 V CB -0.588 31.196 31.823 -0.065 0.000 0.658 96 V HN 0.684 nan 8.190 nan 0.000 0.455 97 D N -2.361 118.043 120.400 0.006 0.000 2.736 97 D HA 0.505 5.146 4.640 0.001 0.000 0.223 97 D C -1.566 174.829 176.300 0.158 0.000 1.231 97 D CA 0.134 54.181 54.000 0.078 0.000 0.818 97 D CB 2.350 43.232 40.800 0.136 0.000 1.587 97 D HN 0.013 nan 8.370 nan 0.000 0.463 98 V N 1.709 121.722 119.914 0.164 0.000 2.891 98 V HA 0.858 4.978 4.120 0.001 0.000 0.304 98 V C -0.130 176.080 176.094 0.194 0.000 1.171 98 V CA 0.015 62.447 62.300 0.219 0.000 0.943 98 V CB 1.673 33.548 31.823 0.087 0.000 1.037 98 V HN 0.645 nan 8.190 nan 0.000 0.427 99 G N 3.457 112.379 108.800 0.204 0.000 2.539 99 G HA2 0.224 4.184 3.960 0.001 0.000 0.258 99 G HA3 0.224 4.184 3.960 0.001 0.000 0.258 99 G C 0.608 175.581 174.900 0.121 0.000 1.202 99 G CA -0.178 45.022 45.100 0.166 0.000 0.851 99 G HN 0.840 nan 8.290 nan 0.000 0.556 100 N N 0.312 119.064 118.700 0.088 0.000 2.166 100 N HA -0.117 4.623 4.740 0.001 0.000 0.186 100 N C 2.311 177.825 175.510 0.007 0.000 1.019 100 N CA 1.686 54.762 53.050 0.043 0.000 0.856 100 N CB -0.163 38.340 38.487 0.026 0.000 0.993 100 N HN 0.476 nan 8.380 nan 0.000 0.426 101 T N 0.592 115.129 114.554 -0.030 0.000 2.857 101 T HA -0.024 4.326 4.350 0.001 0.000 0.266 101 T C 2.253 176.892 174.700 -0.102 0.000 1.048 101 T CA 0.504 62.507 62.100 -0.162 0.000 1.139 101 T CB -0.253 68.344 68.868 -0.453 0.000 0.874 101 T HN 0.299 nan 8.240 nan 0.000 0.455 102 C N 1.182 120.506 119.300 0.039 0.000 2.432 102 C HA -0.004 4.456 4.460 0.001 0.000 0.277 102 C C 2.875 177.939 174.990 0.125 0.000 1.249 102 C CA 0.522 59.611 59.018 0.118 0.000 1.725 102 C CB -0.872 26.971 27.740 0.171 0.000 2.028 102 C HN 0.530 nan 8.230 nan 0.000 0.477 103 R N 0.796 121.360 120.500 0.106 0.000 2.070 103 R HA -0.151 4.189 4.340 0.001 0.000 0.232 103 R C 2.554 178.896 176.300 0.069 0.000 1.138 103 R CA 1.601 57.753 56.100 0.087 0.000 0.936 103 R CB -0.484 29.848 30.300 0.053 0.000 0.839 103 R HN 0.463 nan 8.270 nan 0.000 0.429 104 R N -0.373 120.145 120.500 0.031 0.000 2.112 104 R HA -0.157 4.183 4.340 0.001 0.000 0.242 104 R C 2.236 178.562 176.300 0.043 0.000 1.137 104 R CA 2.052 58.159 56.100 0.011 0.000 0.944 104 R CB -0.795 29.490 30.300 -0.025 0.000 0.857 104 R HN 0.464 nan 8.270 nan 0.000 0.435 105 G N 0.890 109.720 108.800 0.049 0.000 2.446 105 G HA2 -0.256 3.704 3.960 0.001 0.000 0.217 105 G HA3 -0.256 3.704 3.960 0.001 0.000 0.217 105 G C 1.514 176.518 174.900 0.173 0.000 1.168 105 G CA 1.043 46.200 45.100 0.095 0.000 0.771 105 G HN 0.314 nan 8.290 nan 0.000 0.551 106 I N -0.144 120.547 120.570 0.202 0.000 2.286 106 I HA -0.100 4.070 4.170 0.001 0.000 0.248 106 I C 2.933 179.211 176.117 0.268 0.000 1.115 106 I CA 0.822 62.288 61.300 0.277 0.000 1.392 106 I CB -0.091 38.084 38.000 0.292 0.000 1.065 106 I HN 0.019 nan 8.210 nan 0.000 0.418 107 R N 0.522 121.135 120.500 0.189 0.000 2.115 107 R HA -0.109 4.232 4.340 0.001 0.000 0.230 107 R C 2.359 178.776 176.300 0.196 0.000 1.111 107 R CA 1.043 57.254 56.100 0.185 0.000 0.976 107 R CB -0.368 29.979 30.300 0.079 0.000 0.870 107 R HN 0.221 nan 8.270 nan 0.000 0.445 108 R N -0.824 119.763 120.500 0.146 0.000 2.066 108 R HA -0.187 4.153 4.340 0.001 0.000 0.232 108 R C 1.929 178.336 176.300 0.178 0.000 1.131 108 R CA 1.720 57.898 56.100 0.130 0.000 0.955 108 R CB -0.562 29.799 30.300 0.101 0.000 0.851 108 R HN 0.300 nan 8.270 nan 0.000 0.432 109 Y N 1.350 121.716 120.300 0.110 0.000 2.114 109 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 109 Y C 2.234 178.191 175.900 0.097 0.000 1.165 109 Y CA 2.325 60.483 58.100 0.097 0.000 1.148 109 Y CB -0.395 38.125 38.460 0.100 0.000 0.972 109 Y HN 0.035 nan 8.280 nan 0.000 0.504 110 M N -1.092 118.524 119.600 0.026 0.000 2.159 110 M HA -0.244 4.236 4.480 0.001 0.000 0.263 110 M C 2.043 178.256 176.300 -0.144 0.000 1.063 110 M CA 1.723 56.963 55.300 -0.100 0.000 1.110 110 M CB -0.467 32.183 32.600 0.084 0.000 1.374 110 M HN 0.389 nan 8.290 nan 0.000 0.411 111 H N -0.817 118.204 119.070 -0.081 0.000 2.431 111 H HA 0.034 4.591 4.556 0.001 0.000 0.295 111 H C 1.162 176.444 175.328 -0.076 0.000 1.038 111 H CA 1.158 57.169 56.048 -0.061 0.000 1.360 111 H CB 0.423 30.172 29.762 -0.022 0.000 1.433 111 H HN 0.481 nan 8.280 nan 0.000 0.536 112 E N -0.949 119.270 120.200 0.030 0.000 2.485 112 E HA 0.147 4.497 4.350 0.001 0.000 0.213 112 E C 1.132 177.698 176.600 -0.057 0.000 0.923 112 E CA 0.335 56.736 56.400 0.001 0.000 1.054 112 E CB 1.344 31.069 29.700 0.042 0.000 1.077 112 E HN 0.456 nan 8.360 nan 0.000 0.509 113 G N 2.395 111.091 108.800 -0.173 0.000 2.168 113 G HA2 -0.320 3.641 3.960 0.001 0.000 0.263 113 G HA3 -0.320 3.641 3.960 0.001 0.000 0.263 113 G C 0.498 175.433 174.900 0.057 0.000 0.977 113 G CA 0.773 45.741 45.100 -0.219 0.000 0.659 113 G HN 0.336 nan 8.290 nan 0.000 0.533 114 T N -1.249 113.374 114.554 0.115 0.000 2.832 114 T HA 0.532 4.882 4.350 0.001 0.000 0.296 114 T C 1.426 176.273 174.700 0.245 0.000 0.968 114 T CA 0.669 62.861 62.100 0.154 0.000 1.107 114 T CB 1.570 70.501 68.868 0.106 0.000 0.916 114 T HN 0.879 nan 8.240 nan 0.000 0.517 115 T N -0.574 114.089 114.554 0.182 0.000 3.107 115 T HA 0.227 4.578 4.350 0.001 0.000 0.249 115 T C 0.665 175.415 174.700 0.084 0.000 1.096 115 T CA -0.090 62.083 62.100 0.122 0.000 1.012 115 T CB 0.026 68.923 68.868 0.049 0.000 0.977 115 T HN 0.688 nan 8.240 nan 0.000 0.527 116 T N 1.035 115.648 114.554 0.097 0.000 2.909 116 T HA 0.674 5.025 4.350 0.001 0.000 0.299 116 T C -1.198 173.558 174.700 0.095 0.000 1.073 116 T CA -0.509 61.644 62.100 0.089 0.000 0.999 116 T CB 1.538 70.450 68.868 0.073 0.000 1.098 116 T HN 0.421 nan 8.240 nan 0.000 0.477 117 A N 4.952 127.830 122.820 0.097 0.000 2.327 117 A HA 0.774 5.094 4.320 0.001 0.000 0.283 117 A C -2.313 175.324 177.584 0.088 0.000 1.127 117 A CA -1.354 50.734 52.037 0.086 0.000 0.810 117 A CB 0.050 19.097 19.000 0.079 0.000 1.066 117 A HN 0.651 nan 8.150 nan 0.000 0.492 118 P HA 0.097 nan 4.420 nan 0.000 0.274 118 P C -0.695 176.674 177.300 0.115 0.000 1.237 118 P CA -0.133 63.025 63.100 0.096 0.000 0.793 118 P CB 0.336 32.080 31.700 0.074 0.000 0.977 119 Y N 1.245 121.570 120.300 0.042 0.000 2.702 119 Y HA 0.222 4.772 4.550 0.000 0.000 0.336 119 Y C 0.352 176.282 175.900 0.049 0.000 1.235 119 Y CA 0.951 59.078 58.100 0.045 0.000 1.492 119 Y CB 0.357 38.830 38.460 0.021 0.000 1.308 119 Y HN 0.389 nan 8.280 nan 0.000 0.589 120 S N 4.451 119.661 115.700 -0.818 0.000 2.540 120 S HA 0.263 4.734 4.470 0.001 0.000 0.275 120 S C 0.423 174.472 174.600 -0.918 0.000 1.123 120 S CA -0.773 56.985 58.200 -0.736 0.000 0.907 120 S CB 1.424 64.451 63.200 -0.288 0.000 1.081 120 S HN 0.886 nan 8.310 nan 0.000 0.476 121 E N 2.846 122.738 120.200 -0.514 0.000 2.130 121 E HA -0.142 4.208 4.350 0.001 0.000 0.196 121 E C 1.508 178.078 176.600 -0.050 0.000 0.998 121 E CA 1.528 57.876 56.400 -0.087 0.000 0.806 121 E CB -0.336 29.378 29.700 0.023 0.000 0.738 121 E HN 0.813 nan 8.360 nan 0.000 0.459 122 G N 0.436 109.164 108.800 -0.119 0.000 3.181 122 G HA2 -0.071 3.890 3.960 0.001 0.000 0.219 122 G HA3 -0.071 3.890 3.960 0.001 0.000 0.219 122 G C 0.289 175.123 174.900 -0.110 0.000 1.182 122 G CA -0.146 44.890 45.100 -0.106 0.000 0.791 122 G HN 0.024 nan 8.290 nan 0.000 0.537 123 D N 0.450 120.786 120.400 -0.106 0.000 2.395 123 D HA 0.270 4.910 4.640 0.001 0.000 0.226 123 D C 1.804 178.132 176.300 0.047 0.000 1.146 123 D CA 0.035 54.003 54.000 -0.053 0.000 0.830 123 D CB 0.699 41.486 40.800 -0.021 0.000 0.958 123 D HN 0.236 nan 8.370 nan 0.000 0.501 124 A N 0.142 122.867 122.820 -0.158 0.000 2.415 124 A HA 0.486 4.807 4.320 0.001 0.000 0.248 124 A C 1.314 178.966 177.584 0.113 0.000 1.299 124 A CA -0.234 51.691 52.037 -0.188 0.000 0.899 124 A CB -0.170 18.565 19.000 -0.442 0.000 0.997 124 A HN 0.197 nan 8.150 nan 0.000 0.506 125 G N 0.127 109.035 108.800 0.181 0.000 2.651 125 G HA2 0.268 4.228 3.960 0.001 0.000 0.260 125 G HA3 0.268 4.228 3.960 0.001 0.000 0.260 125 G C 0.527 175.471 174.900 0.073 0.000 1.216 125 G CA 0.130 45.343 45.100 0.190 0.000 0.913 125 G HN 0.509 nan 8.290 nan 0.000 0.535 126 N N -0.989 117.717 118.700 0.010 0.000 2.336 126 N HA 0.067 4.807 4.740 0.001 0.000 0.189 126 N C 1.773 177.169 175.510 -0.190 0.000 1.113 126 N CA 0.716 53.709 53.050 -0.096 0.000 0.858 126 N CB 0.154 38.606 38.487 -0.059 0.000 0.970 126 N HN 0.488 nan 8.380 nan 0.000 0.471 127 G N -0.231 108.445 108.800 -0.207 0.000 2.470 127 G HA2 -0.089 3.871 3.960 0.001 0.000 0.220 127 G HA3 -0.089 3.871 3.960 0.001 0.000 0.220 127 G C 1.412 176.082 174.900 -0.383 0.000 1.121 127 G CA 0.776 45.761 45.100 -0.193 0.000 0.766 127 G HN 0.542 nan 8.290 nan 0.000 0.553 128 A N 0.714 123.087 122.820 -0.746 0.000 1.943 128 A HA 0.569 4.889 4.320 0.001 0.000 0.213 128 A C 2.706 180.140 177.584 -0.250 0.000 1.181 128 A CA 1.484 53.274 52.037 -0.412 0.000 0.653 128 A CB -0.487 18.288 19.000 -0.375 0.000 0.833 128 A HN 0.569 nan 8.150 nan 0.000 0.451 129 A N 0.888 123.556 122.820 -0.253 0.000 1.933 129 A HA -0.135 4.185 4.320 0.001 0.000 0.218 129 A C 2.254 179.735 177.584 -0.172 0.000 1.175 129 A CA 1.820 53.748 52.037 -0.181 0.000 0.628 129 A CB -0.792 18.111 19.000 -0.163 0.000 0.814 129 A HN 0.791 nan 8.150 nan 0.000 0.444 130 M N -0.262 119.234 119.600 -0.174 0.000 2.446 130 M HA -0.102 4.378 4.480 0.001 0.000 0.263 130 M C 1.471 177.672 176.300 -0.165 0.000 1.066 130 M CA 2.081 57.287 55.300 -0.156 0.000 1.087 130 M CB -0.338 32.180 32.600 -0.135 0.000 1.406 130 M HN 0.466 nan 8.290 nan 0.000 0.459 131 R N -1.139 119.260 120.500 -0.168 0.000 2.577 131 R HA 0.318 4.658 4.340 0.001 0.000 0.344 131 R C 0.809 177.033 176.300 -0.126 0.000 1.037 131 R CA -0.236 55.770 56.100 -0.156 0.000 1.102 131 R CB -0.713 29.485 30.300 -0.169 0.000 1.313 131 R HN 0.286 nan 8.270 nan 0.000 0.561 132 C N 0.560 119.777 119.300 -0.138 0.000 2.448 132 C HA 0.029 4.489 4.460 0.001 0.000 0.280 132 C C 2.302 177.206 174.990 -0.144 0.000 1.398 132 C CA 0.036 58.984 59.018 -0.116 0.000 1.774 132 C CB -0.787 26.879 27.740 -0.124 0.000 1.888 132 C HN 0.613 nan 8.230 nan 0.000 0.519 133 L N 2.787 123.873 121.223 -0.228 0.000 2.021 133 L HA -0.108 4.232 4.340 0.001 0.000 0.215 133 L C -0.689 176.038 176.870 -0.240 0.000 1.074 133 L CA 2.552 57.217 54.840 -0.291 0.000 0.760 133 L CB -1.847 39.917 42.059 -0.492 0.000 0.889 133 L HN 0.131 nan 8.230 nan 0.000 0.433 134 P HA -0.119 nan 4.420 nan 0.000 0.217 134 P C 1.525 178.852 177.300 0.045 0.000 1.150 134 P CA 1.961 65.022 63.100 -0.065 0.000 0.832 134 P CB -0.241 31.469 31.700 0.017 0.000 0.787 135 A N -0.044 122.806 122.820 0.051 0.000 1.930 135 A HA -0.045 4.275 4.320 0.001 0.000 0.217 135 A C 2.304 179.951 177.584 0.105 0.000 1.175 135 A CA 1.883 54.015 52.037 0.157 0.000 0.627 135 A CB -1.511 17.574 19.000 0.141 0.000 0.815 135 A HN 0.193 nan 8.150 nan 0.000 0.443 136 A N -0.140 122.684 122.820 0.006 0.000 1.873 136 A HA -0.004 4.316 4.320 0.001 0.000 0.215 136 A C 2.151 179.808 177.584 0.122 0.000 1.186 136 A CA 1.414 53.452 52.037 0.002 0.000 0.616 136 A CB -0.588 18.369 19.000 -0.072 0.000 0.823 136 A HN 0.456 nan 8.150 nan 0.000 0.442 137 L N -0.774 120.471 121.223 0.036 0.000 2.083 137 L HA -0.173 4.168 4.340 0.001 0.000 0.209 137 L C 2.991 179.874 176.870 0.022 0.000 1.083 137 L CA 1.024 55.876 54.840 0.019 0.000 0.752 137 L CB -0.495 41.578 42.059 0.024 0.000 0.899 137 L HN 0.436 nan 8.230 nan 0.000 0.433 138 A N -0.329 122.542 122.820 0.085 0.000 2.121 138 A HA -0.129 4.191 4.320 0.001 0.000 0.218 138 A C 2.036 179.560 177.584 -0.101 0.000 1.154 138 A CA 1.785 53.905 52.037 0.137 0.000 0.679 138 A CB -0.646 18.578 19.000 0.374 0.000 0.795 138 A HN 0.508 nan 8.150 nan 0.000 0.458 139 T N -3.070 111.334 114.554 -0.250 0.000 3.134 139 T HA 0.385 4.735 4.350 0.001 0.000 0.260 139 T C 1.311 175.663 174.700 -0.581 0.000 1.027 139 T CA -0.012 61.663 62.100 -0.709 0.000 0.913 139 T CB -0.224 68.371 68.868 -0.454 0.000 1.046 139 T HN 0.215 nan 8.240 nan 0.000 0.553 140 L N 0.943 121.870 121.223 -0.494 0.000 2.083 140 L HA 0.131 4.471 4.340 0.001 0.000 0.209 140 L C 2.824 179.438 176.870 -0.427 0.000 1.083 140 L CA 1.612 56.074 54.840 -0.631 0.000 0.752 140 L CB -0.544 41.261 42.059 -0.422 0.000 0.899 140 L HN 0.517 nan 8.230 nan 0.000 0.433 141 G N -1.595 107.014 108.800 -0.318 0.000 2.777 141 G HA2 -0.099 3.861 3.960 0.001 0.000 0.211 141 G HA3 -0.099 3.861 3.960 0.001 0.000 0.211 141 G C 0.187 175.055 174.900 -0.054 0.000 1.149 141 G CA 0.140 45.163 45.100 -0.128 0.000 0.785 141 G HN 0.673 nan 8.290 nan 0.000 0.536 142 H N -2.353 116.628 119.070 -0.148 0.000 2.429 142 H HA 0.473 5.029 4.556 0.001 0.000 0.231 142 H C -2.278 172.952 175.328 -0.163 0.000 1.416 142 H CA -2.023 53.932 56.048 -0.156 0.000 1.443 142 H CB 1.300 30.948 29.762 -0.191 0.000 1.591 142 H HN -0.081 nan 8.280 nan 0.000 0.507 143 P HA -0.218 nan 4.420 nan 0.000 0.217 143 P C 1.652 178.903 177.300 -0.082 0.000 1.148 143 P CA 2.026 65.101 63.100 -0.042 0.000 0.828 143 P CB 0.168 31.861 31.700 -0.012 0.000 0.783 144 A N -0.528 122.252 122.820 -0.068 0.000 2.178 144 A HA -0.174 4.146 4.320 0.001 0.000 0.218 144 A C 1.674 179.197 177.584 -0.101 0.000 1.157 144 A CA 1.628 53.628 52.037 -0.063 0.000 0.689 144 A CB -1.001 17.979 19.000 -0.032 0.000 0.787 144 A HN 0.098 nan 8.150 nan 0.000 0.465 145 D N -1.052 119.231 120.400 -0.195 0.000 2.350 145 D HA 0.032 4.672 4.640 0.001 0.000 0.213 145 D C 1.648 177.712 176.300 -0.394 0.000 1.031 145 D CA 0.072 53.836 54.000 -0.392 0.000 0.861 145 D CB 0.074 40.399 40.800 -0.793 0.000 0.926 145 D HN 0.358 nan 8.370 nan 0.000 0.520 146 L N 1.526 122.586 121.223 -0.272 0.000 1.971 146 L HA -0.178 4.163 4.340 0.001 0.000 0.215 146 L C 2.068 178.877 176.870 -0.102 0.000 1.072 146 L CA 1.955 56.657 54.840 -0.229 0.000 0.758 146 L CB -0.479 41.367 42.059 -0.356 0.000 0.889 146 L HN -0.079 nan 8.230 nan 0.000 0.433 147 E N -0.443 119.709 120.200 -0.079 0.000 2.031 147 E HA -0.182 4.168 4.350 0.001 0.000 0.193 147 E C -0.112 176.523 176.600 0.058 0.000 0.994 147 E CA 1.858 58.247 56.400 -0.019 0.000 0.800 147 E CB -1.240 28.449 29.700 -0.018 0.000 0.752 147 E HN 0.381 nan 8.360 nan 0.000 0.447 148 P HA -0.142 nan 4.420 nan 0.000 0.215 148 P C 0.885 178.377 177.300 0.320 0.000 1.153 148 P CA 1.346 64.566 63.100 0.199 0.000 0.853 148 P CB -0.329 31.518 31.700 0.246 0.000 0.788 149 W N -1.139 120.160 121.300 -0.002 0.000 2.453 149 W HA 0.008 4.668 4.660 -0.000 0.000 0.289 149 W C 2.295 178.802 176.519 -0.019 0.000 1.215 149 W CA 0.316 57.659 57.345 -0.003 0.000 1.297 149 W CB -1.575 27.891 29.460 0.010 0.000 1.113 149 W HN -0.267 nan 8.180 nan 0.000 0.551 150 V N 0.475 120.507 119.914 0.196 0.000 2.358 150 V HA -0.262 3.859 4.120 0.001 0.000 0.246 150 V C 2.138 178.270 176.094 0.063 0.000 1.047 150 V CA 1.530 63.877 62.300 0.079 0.000 1.035 150 V CB -0.791 31.031 31.823 -0.002 0.000 0.658 150 V HN 0.083 nan 8.190 nan 0.000 0.452 151 L N -0.516 120.751 121.223 0.075 0.000 2.209 151 L HA 0.016 4.357 4.340 0.001 0.000 0.207 151 L C 2.672 179.586 176.870 0.073 0.000 1.094 151 L CA 1.019 55.900 54.840 0.069 0.000 0.790 151 L CB -0.672 41.428 42.059 0.068 0.000 0.932 151 L HN 0.342 nan 8.230 nan 0.000 0.447 152 A N 0.932 123.795 122.820 0.071 0.000 1.883 152 A HA -0.294 4.026 4.320 0.001 0.000 0.217 152 A C 2.179 179.775 177.584 0.021 0.000 1.186 152 A CA 2.134 54.192 52.037 0.034 0.000 0.624 152 A CB -0.509 18.488 19.000 -0.005 0.000 0.822 152 A HN 0.562 nan 8.150 nan 0.000 0.444 153 Q N -0.109 119.704 119.800 0.022 0.000 2.079 153 Q HA 0.163 4.503 4.340 0.001 0.000 0.200 153 Q C 1.905 177.980 176.000 0.125 0.000 0.974 153 Q CA 2.143 57.971 55.803 0.042 0.000 0.840 153 Q CB -0.973 27.788 28.738 0.038 0.000 0.898 153 Q HN 0.448 nan 8.270 nan 0.000 0.430 154 A N 1.210 124.086 122.820 0.094 0.000 1.908 154 A HA -0.139 4.181 4.320 0.001 0.000 0.218 154 A C 2.114 179.788 177.584 0.149 0.000 1.181 154 A CA 1.545 53.639 52.037 0.096 0.000 0.627 154 A CB -0.464 18.568 19.000 0.055 0.000 0.818 154 A HN 0.301 nan 8.150 nan 0.000 0.445 155 R N -0.453 120.124 120.500 0.128 0.000 2.323 155 R HA 0.144 4.484 4.340 0.001 0.000 0.198 155 R C 1.545 177.925 176.300 0.133 0.000 0.988 155 R CA 0.383 56.563 56.100 0.134 0.000 1.041 155 R CB -0.581 29.783 30.300 0.107 0.000 0.926 155 R HN 0.656 nan 8.270 nan 0.000 0.476 156 I N 0.534 121.192 120.570 0.147 0.000 2.361 156 I HA -0.257 3.913 4.170 0.001 0.000 0.251 156 I C 2.154 178.381 176.117 0.183 0.000 1.133 156 I CA 1.913 63.308 61.300 0.158 0.000 1.413 156 I CB -0.113 38.008 38.000 0.201 0.000 1.073 156 I HN 0.225 nan 8.210 nan 0.000 0.424 157 T N -4.524 110.154 114.554 0.207 0.000 3.075 157 T HA 0.151 4.501 4.350 0.001 0.000 0.251 157 T C 0.399 175.128 174.700 0.049 0.000 0.979 157 T CA -0.154 62.036 62.100 0.151 0.000 1.033 157 T CB 0.017 69.017 68.868 0.221 0.000 1.104 157 T HN 0.092 nan 8.240 nan 0.000 0.473 158 H N 1.634 120.748 119.070 0.073 0.000 2.539 158 H HA 0.715 5.271 4.556 0.000 0.000 0.332 158 H C -1.064 174.324 175.328 0.100 0.000 1.031 158 H CA -0.712 55.379 56.048 0.072 0.000 1.206 158 H CB 1.224 31.023 29.762 0.060 0.000 1.446 158 H HN 0.185 nan 8.280 nan 0.000 0.496 159 N N 2.872 121.691 118.700 0.199 0.000 2.682 159 N HA 0.127 4.868 4.740 0.001 0.000 0.252 159 N C -1.839 173.858 175.510 0.312 0.000 1.081 159 N CA -0.396 52.786 53.050 0.221 0.000 0.844 159 N CB 0.396 38.992 38.487 0.182 0.000 1.167 159 N HN 0.698 nan 8.380 nan 0.000 0.523 160 H N 3.095 122.301 119.070 0.226 0.000 3.086 160 H HA 0.291 4.847 4.556 0.000 0.000 0.353 160 H C -2.309 173.143 175.328 0.205 0.000 1.134 160 H CA -1.154 55.063 56.048 0.281 0.000 1.248 160 H CB 2.462 32.339 29.762 0.191 0.000 1.878 160 H HN 0.194 nan 8.280 nan 0.000 0.527 161 P HA -0.182 nan 4.420 nan 0.000 0.216 161 P C 1.705 179.080 177.300 0.124 0.000 1.157 161 P CA 0.873 64.032 63.100 0.097 0.000 0.880 161 P CB 0.425 32.136 31.700 0.018 0.000 0.791 162 L N -0.768 120.635 121.223 0.301 0.000 2.046 162 L HA -0.133 4.208 4.340 0.001 0.000 0.208 162 L C 2.598 179.613 176.870 0.242 0.000 1.077 162 L CA 1.928 56.905 54.840 0.229 0.000 0.747 162 L CB -2.085 40.099 42.059 0.209 0.000 0.896 162 L HN 0.027 nan 8.230 nan 0.000 0.432 163 S N -0.881 114.958 115.700 0.233 0.000 2.355 163 S HA -0.174 4.296 4.470 0.001 0.000 0.222 163 S C 1.702 176.348 174.600 0.075 0.000 1.031 163 S CA 1.285 59.559 58.200 0.122 0.000 0.993 163 S CB -0.199 63.090 63.200 0.148 0.000 0.859 163 S HN 0.440 nan 8.310 nan 0.000 0.453 164 D N 1.782 122.252 120.400 0.118 0.000 2.126 164 D HA -0.111 4.530 4.640 0.001 0.000 0.190 164 D C 2.269 178.592 176.300 0.039 0.000 1.001 164 D CA 1.651 55.701 54.000 0.082 0.000 0.841 164 D CB -0.883 39.982 40.800 0.109 0.000 0.949 164 D HN 0.521 nan 8.370 nan 0.000 0.446 165 A N 0.868 123.717 122.820 0.049 0.000 1.902 165 A HA -0.022 4.298 4.320 0.001 0.000 0.217 165 A C 2.312 179.828 177.584 -0.113 0.000 1.181 165 A CA 2.423 54.474 52.037 0.023 0.000 0.623 165 A CB -0.749 18.320 19.000 0.115 0.000 0.818 165 A HN 0.256 nan 8.150 nan 0.000 0.443 166 A N -1.068 121.640 122.820 -0.186 0.000 1.930 166 A HA -0.137 4.184 4.320 0.001 0.000 0.217 166 A C 2.283 179.752 177.584 -0.192 0.000 1.175 166 A CA 1.583 53.442 52.037 -0.297 0.000 0.627 166 A CB -1.240 17.598 19.000 -0.269 0.000 0.815 166 A HN 0.593 nan 8.150 nan 0.000 0.443 167 C N -1.334 117.891 119.300 -0.124 0.000 2.429 167 C HA -0.072 4.388 4.460 0.001 0.000 0.277 167 C C 2.535 177.456 174.990 -0.115 0.000 1.262 167 C CA 1.220 60.170 59.018 -0.112 0.000 1.733 167 C CB -1.343 26.355 27.740 -0.070 0.000 2.010 167 C HN 0.669 nan 8.230 nan 0.000 0.483 168 L N 0.673 121.838 121.223 -0.096 0.000 2.072 168 L HA -0.060 4.280 4.340 0.001 0.000 0.205 168 L C 2.537 179.333 176.870 -0.123 0.000 1.079 168 L CA 2.082 56.864 54.840 -0.098 0.000 0.752 168 L CB -1.149 40.876 42.059 -0.055 0.000 0.906 168 L HN 0.249 nan 8.230 nan 0.000 0.436 169 T N 0.016 114.495 114.554 -0.125 0.000 2.684 169 T HA -0.200 4.150 4.350 0.001 0.000 0.267 169 T C 1.959 176.576 174.700 -0.139 0.000 1.036 169 T CA 1.992 64.018 62.100 -0.123 0.000 1.148 169 T CB -0.374 68.393 68.868 -0.168 0.000 0.863 169 T HN 0.274 nan 8.240 nan 0.000 0.436 170 L N 0.526 121.644 121.223 -0.175 0.000 2.012 170 L HA -0.054 4.286 4.340 0.001 0.000 0.210 170 L C 3.026 179.786 176.870 -0.183 0.000 1.073 170 L CA 1.518 56.243 54.840 -0.190 0.000 0.748 170 L CB -0.977 40.962 42.059 -0.199 0.000 0.891 170 L HN 0.369 nan 8.230 nan 0.000 0.431 171 G N -0.534 108.150 108.800 -0.193 0.000 2.422 171 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 171 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 171 G C 1.735 176.440 174.900 -0.324 0.000 1.146 171 G CA 0.389 45.340 45.100 -0.248 0.000 0.769 171 G HN 0.276 nan 8.290 nan 0.000 0.547 172 R N -0.594 119.747 120.500 -0.266 0.000 2.115 172 R HA 0.111 4.451 4.340 0.001 0.000 0.230 172 R C 2.684 178.896 176.300 -0.146 0.000 1.111 172 R CA 1.103 57.044 56.100 -0.264 0.000 0.976 172 R CB -0.278 29.928 30.300 -0.157 0.000 0.870 172 R HN 0.370 nan 8.270 nan 0.000 0.445 173 M N -0.118 119.462 119.600 -0.034 0.000 2.099 173 M HA -0.147 4.333 4.480 0.001 0.000 0.262 173 M C 2.297 178.597 176.300 -0.000 0.000 1.067 173 M CA 1.400 56.734 55.300 0.057 0.000 1.124 173 M CB -0.174 32.380 32.600 -0.076 0.000 1.353 173 M HN -0.037 nan 8.290 nan 0.000 0.410 174 V N -0.057 119.811 119.914 -0.076 0.000 2.282 174 V HA -0.358 3.762 4.120 0.001 0.000 0.249 174 V C 2.159 178.276 176.094 0.039 0.000 1.057 174 V CA 2.069 64.339 62.300 -0.049 0.000 1.032 174 V CB -1.166 30.615 31.823 -0.069 0.000 0.645 174 V HN 0.503 nan 8.190 nan 0.000 0.447 175 H N -1.378 117.597 119.070 -0.158 0.000 2.352 175 H HA -0.185 4.371 4.556 0.000 0.000 0.299 175 H C 2.461 177.700 175.328 -0.149 0.000 1.097 175 H CA 1.692 57.628 56.048 -0.187 0.000 1.311 175 H CB -0.037 29.564 29.762 -0.268 0.000 1.377 175 H HN 0.538 nan 8.280 nan 0.000 0.504 176 H N 0.512 119.622 119.070 0.068 0.000 2.290 176 H HA -0.118 4.439 4.556 0.001 0.000 0.298 176 H C 2.626 177.956 175.328 0.003 0.000 1.087 176 H CA 1.153 57.217 56.048 0.026 0.000 1.291 176 H CB -0.285 29.493 29.762 0.027 0.000 1.369 176 H HN 0.300 nan 8.280 nan 0.000 0.492 177 L N 0.190 121.486 121.223 0.122 0.000 2.056 177 L HA -0.128 4.212 4.340 0.001 0.000 0.207 177 L C 2.616 179.492 176.870 0.011 0.000 1.078 177 L CA 0.874 55.741 54.840 0.045 0.000 0.749 177 L CB -0.288 41.767 42.059 -0.006 0.000 0.901 177 L HN 0.175 nan 8.230 nan 0.000 0.433 178 I N -0.336 120.229 120.570 -0.009 0.000 2.546 178 I HA -0.107 4.064 4.170 0.001 0.000 0.255 178 I C 2.145 178.240 176.117 -0.038 0.000 1.163 178 I CA 1.065 62.346 61.300 -0.033 0.000 1.457 178 I CB -0.614 37.350 38.000 -0.060 0.000 1.092 178 I HN 0.261 nan 8.210 nan 0.000 0.434 179 G N 0.051 108.830 108.800 -0.036 0.000 3.181 179 G HA2 0.240 4.200 3.960 0.001 0.000 0.219 179 G HA3 0.240 4.200 3.960 0.001 0.000 0.219 179 G C 1.342 176.247 174.900 0.009 0.000 1.182 179 G CA 0.447 45.529 45.100 -0.029 0.000 0.791 179 G HN 0.521 nan 8.290 nan 0.000 0.537 180 G N 0.317 109.128 108.800 0.019 0.000 2.184 180 G HA2 -0.313 3.648 3.960 0.001 0.000 0.264 180 G HA3 -0.313 3.648 3.960 0.001 0.000 0.264 180 G C 1.244 176.166 174.900 0.037 0.000 0.975 180 G CA 0.483 45.597 45.100 0.024 0.000 0.642 180 G HN 0.557 nan 8.290 nan 0.000 0.536 181 R N 0.621 121.159 120.500 0.063 0.000 2.299 181 R HA 0.390 4.730 4.340 0.001 0.000 0.197 181 R C 1.661 177.984 176.300 0.039 0.000 0.971 181 R CA 0.710 56.848 56.100 0.063 0.000 1.030 181 R CB -0.063 30.312 30.300 0.125 0.000 0.932 181 R HN 1.502 nan 8.270 nan 0.000 0.477 182 G N 0.907 109.736 108.800 0.049 0.000 2.828 182 G HA2 -0.338 3.622 3.960 0.001 0.000 0.463 182 G HA3 -0.338 3.622 3.960 0.001 0.000 0.463 182 G C 0.378 175.320 174.900 0.069 0.000 1.394 182 G CA -0.029 45.096 45.100 0.040 0.000 0.862 182 G HN 0.205 nan 8.290 nan 0.000 0.540 183 M N -0.171 119.480 119.600 0.086 0.000 2.267 183 M HA -0.081 4.399 4.480 0.001 0.000 0.263 183 M C 2.516 178.905 176.300 0.148 0.000 1.063 183 M CA 2.492 57.895 55.300 0.173 0.000 1.090 183 M CB -0.231 32.401 32.600 0.054 0.000 1.392 183 M HN 0.597 nan 8.290 nan 0.000 0.422 184 K N 0.434 120.861 120.400 0.046 0.000 2.057 184 K HA -0.137 4.183 4.320 0.001 0.000 0.207 184 K C 1.777 178.344 176.600 -0.056 0.000 1.049 184 K CA 1.677 57.959 56.287 -0.008 0.000 0.931 184 K CB -0.322 32.167 32.500 -0.018 0.000 0.714 184 K HN 0.465 nan 8.250 nan 0.000 0.440 185 A N 0.577 123.333 122.820 -0.107 0.000 1.933 185 A HA -0.166 4.154 4.320 0.001 0.000 0.218 185 A C 2.576 179.946 177.584 -0.356 0.000 1.175 185 A CA 1.647 53.486 52.037 -0.330 0.000 0.628 185 A CB -0.906 17.790 19.000 -0.506 0.000 0.814 185 A HN 0.499 nan 8.150 nan 0.000 0.444 186 C N -1.357 117.894 119.300 -0.081 0.000 2.432 186 C HA 0.011 4.471 4.460 0.001 0.000 0.280 186 C C 2.745 177.888 174.990 0.255 0.000 1.353 186 C CA 1.218 60.326 59.018 0.150 0.000 1.766 186 C CB -1.217 26.732 27.740 0.348 0.000 1.924 186 C HN 0.684 nan 8.230 nan 0.000 0.509 187 R N 1.671 122.224 120.500 0.089 0.000 2.062 187 R HA -0.067 4.274 4.340 0.001 0.000 0.229 187 R C 1.936 178.160 176.300 -0.126 0.000 1.128 187 R CA 1.617 57.582 56.100 -0.225 0.000 0.960 187 R CB -0.600 29.493 30.300 -0.346 0.000 0.855 187 R HN 0.566 nan 8.270 nan 0.000 0.432 188 E N -0.318 119.824 120.200 -0.098 0.000 2.118 188 E HA -0.232 4.118 4.350 0.001 0.000 0.195 188 E C 1.738 178.309 176.600 -0.048 0.000 0.992 188 E CA 1.492 57.846 56.400 -0.077 0.000 0.804 188 E CB -0.062 29.588 29.700 -0.084 0.000 0.741 188 E HN 0.311 nan 8.360 nan 0.000 0.458 189 E N 0.659 120.843 120.200 -0.027 0.000 2.072 189 E HA -0.100 4.250 4.350 0.001 0.000 0.190 189 E C 1.861 178.480 176.600 0.032 0.000 0.982 189 E CA 1.205 57.624 56.400 0.032 0.000 0.803 189 E CB -0.181 29.580 29.700 0.101 0.000 0.755 189 E HN 0.228 nan 8.360 nan 0.000 0.453 190 A N 0.765 123.635 122.820 0.084 0.000 1.940 190 A HA -0.214 4.107 4.320 0.001 0.000 0.219 190 A C 1.945 179.590 177.584 0.101 0.000 1.176 190 A CA 1.784 53.899 52.037 0.130 0.000 0.631 190 A CB -0.707 18.473 19.000 0.300 0.000 0.814 190 A HN 0.250 nan 8.150 nan 0.000 0.446 191 N N -0.223 118.462 118.700 -0.024 0.000 2.188 191 N HA -0.102 4.638 4.740 0.001 0.000 0.184 191 N C 1.797 176.978 175.510 -0.547 0.000 1.018 191 N CA 1.196 54.093 53.050 -0.254 0.000 0.858 191 N CB -0.435 37.904 38.487 -0.246 0.000 0.989 191 N HN 0.523 nan 8.380 nan 0.000 0.426 192 R N 0.303 120.648 120.500 -0.257 0.000 2.091 192 R HA -0.099 4.241 4.340 0.001 0.000 0.238 192 R C 2.040 178.318 176.300 -0.036 0.000 1.136 192 R CA 0.792 56.819 56.100 -0.121 0.000 0.959 192 R CB -0.469 29.828 30.300 -0.005 0.000 0.856 192 R HN 0.149 nan 8.270 nan 0.000 0.437 193 L N 0.677 121.892 121.223 -0.012 0.000 1.994 193 L HA -0.158 4.182 4.340 0.001 0.000 0.208 193 L C 2.065 179.051 176.870 0.193 0.000 1.071 193 L CA 1.670 56.542 54.840 0.053 0.000 0.745 193 L CB -0.468 41.546 42.059 -0.075 0.000 0.892 193 L HN -0.093 nan 8.230 nan 0.000 0.431 194 V N -0.288 119.737 119.914 0.184 0.000 2.392 194 V HA -0.351 3.770 4.120 0.001 0.000 0.249 194 V C 2.377 178.636 176.094 0.275 0.000 1.059 194 V CA 2.255 64.731 62.300 0.294 0.000 1.051 194 V CB -1.133 30.858 31.823 0.280 0.000 0.658 194 V HN 0.640 nan 8.190 nan 0.000 0.455 195 H N -1.129 118.021 119.070 0.132 0.000 2.423 195 H HA -0.105 4.451 4.556 0.001 0.000 0.297 195 H C 2.466 177.803 175.328 0.014 0.000 1.075 195 H CA 1.004 57.089 56.048 0.062 0.000 1.342 195 H CB 0.194 29.980 29.762 0.040 0.000 1.395 195 H HN 0.341 nan 8.280 nan 0.000 0.530 196 Q N 0.240 120.106 119.800 0.110 0.000 2.137 196 Q HA -0.004 4.337 4.340 0.001 0.000 0.198 196 Q C 0.067 175.837 176.000 -0.384 0.000 0.960 196 Q CA 1.071 56.792 55.803 -0.138 0.000 0.847 196 Q CB 0.540 29.186 28.738 -0.153 0.000 0.915 196 Q HN 0.627 nan 8.270 nan 0.000 0.448 197 H N -0.159 119.057 119.070 0.242 0.000 3.036 197 H HA 0.295 4.851 4.556 0.000 0.000 0.295 197 H C 0.638 176.108 175.328 0.235 0.000 1.124 197 H CA -0.349 55.845 56.048 0.244 0.000 1.507 197 H CB 1.043 31.019 29.762 0.357 0.000 1.591 197 H HN -0.009 nan 8.280 nan 0.000 0.510 198 R N 1.407 122.039 120.500 0.221 0.000 2.117 198 R HA -0.146 4.195 4.340 0.001 0.000 0.243 198 R C 0.459 176.853 176.300 0.157 0.000 1.143 198 R CA 1.468 57.668 56.100 0.168 0.000 0.968 198 R CB -0.101 30.245 30.300 0.077 0.000 0.863 198 R HN 0.634 nan 8.270 nan 0.000 0.444 199 D N -0.028 120.412 120.400 0.067 0.000 2.200 199 D HA -0.221 4.419 4.640 0.001 0.000 0.192 199 D C 1.390 177.639 176.300 -0.086 0.000 1.008 199 D CA 1.509 55.458 54.000 -0.085 0.000 0.872 199 D CB -0.406 40.205 40.800 -0.316 0.000 0.923 199 D HN 0.238 nan 8.370 nan 0.000 0.447 200 F N -0.360 119.704 119.950 0.190 0.000 2.748 200 F HA 0.081 4.609 4.527 0.001 0.000 0.299 200 F C 0.832 176.835 175.800 0.339 0.000 1.154 200 F CA 0.042 58.164 58.000 0.203 0.000 1.446 200 F CB -0.929 38.178 39.000 0.177 0.000 1.112 200 F HN -0.030 nan 8.300 nan 0.000 0.584 201 H N 0.667 119.931 119.070 0.323 0.000 3.192 201 H HA -0.112 4.444 4.556 0.000 0.000 0.295 201 H C 0.595 176.071 175.328 0.247 0.000 0.943 201 H CA 0.256 56.426 56.048 0.203 0.000 1.416 201 H CB 0.009 29.821 29.762 0.084 0.000 1.434 201 H HN 0.228 nan 8.280 nan 0.000 0.565 202 F N 1.326 121.152 119.950 -0.207 0.000 2.798 202 F HA 0.475 5.003 4.527 0.001 0.000 0.328 202 F C -0.600 175.127 175.800 -0.122 0.000 1.098 202 F CA -0.639 57.330 58.000 -0.052 0.000 1.172 202 F CB 0.592 39.652 39.000 0.101 0.000 1.072 202 F HN 0.231 nan 8.300 nan 0.000 0.555 203 E N 3.849 123.593 120.200 -0.760 0.000 2.218 203 E HA 0.356 4.706 4.350 0.001 0.000 0.263 203 E C -2.681 173.706 176.600 -0.355 0.000 0.879 203 E CA -2.064 54.072 56.400 -0.439 0.000 0.762 203 E CB 1.925 31.359 29.700 -0.443 0.000 1.166 203 E HN 0.000 nan 8.360 nan 0.000 0.415 204 P HA 0.036 nan 4.420 nan 0.000 0.272 204 P C -0.460 176.800 177.300 -0.066 0.000 1.223 204 P CA -0.350 62.708 63.100 -0.070 0.000 0.784 204 P CB 0.475 32.157 31.700 -0.031 0.000 0.923 205 Y N 1.894 122.030 120.300 -0.273 0.000 2.402 205 Y HA 0.123 4.674 4.550 0.001 0.000 0.333 205 Y C 1.343 177.120 175.900 -0.205 0.000 1.076 205 Y CA 0.111 58.002 58.100 -0.350 0.000 1.299 205 Y CB 0.713 38.593 38.460 -0.966 0.000 1.197 205 Y HN 0.321 nan 8.280 nan 0.000 0.517 206 K N 3.983 124.035 120.400 -0.580 0.000 2.426 206 K HA 0.189 4.510 4.320 0.001 0.000 0.193 206 K C 1.114 177.325 176.600 -0.648 0.000 1.028 206 K CA 0.612 56.622 56.287 -0.462 0.000 1.047 206 K CB 0.122 32.493 32.500 -0.215 0.000 0.821 206 K HN 1.104 nan 8.250 nan 0.000 0.513 207 G N 1.324 109.279 108.800 -1.408 0.000 2.136 207 G HA2 -0.217 3.743 3.960 0.001 0.000 0.242 207 G HA3 -0.217 3.743 3.960 0.001 0.000 0.242 207 G C -0.373 174.346 174.900 -0.302 0.000 0.989 207 G CA -0.141 44.461 45.100 -0.829 0.000 0.682 207 G HN 0.157 nan 8.290 nan 0.000 0.522 208 Q N 0.434 120.083 119.800 -0.251 0.000 2.274 208 Q HA 0.598 4.938 4.340 0.001 0.000 0.256 208 Q C 0.741 176.804 176.000 0.105 0.000 0.927 208 Q CA 0.397 56.186 55.803 -0.023 0.000 0.939 208 Q CB 1.535 30.270 28.738 -0.004 0.000 1.201 208 Q HN 0.810 nan 8.270 nan 0.000 0.426 209 S N -0.547 115.218 115.700 0.108 0.000 2.977 209 S HA 0.166 4.636 4.470 0.001 0.000 0.250 209 S C 0.380 175.008 174.600 0.047 0.000 1.005 209 S CA -0.371 57.901 58.200 0.121 0.000 1.081 209 S CB 0.144 63.441 63.200 0.161 0.000 1.018 209 S HN 0.452 nan 8.310 nan 0.000 0.539 210 S N 1.126 116.856 115.700 0.051 0.000 2.641 210 S HA 0.695 5.165 4.470 0.001 0.000 0.261 210 S C 1.425 176.045 174.600 0.033 0.000 1.257 210 S CA -0.121 58.095 58.200 0.027 0.000 0.983 210 S CB 0.673 63.912 63.200 0.065 0.000 0.990 210 S HN 0.871 nan 8.310 nan 0.000 0.572 211 A N -0.219 122.615 122.820 0.024 0.000 2.209 211 A HA 0.135 4.456 4.320 0.001 0.000 0.212 211 A C 0.639 178.290 177.584 0.112 0.000 1.158 211 A CA 0.211 52.269 52.037 0.035 0.000 0.742 211 A CB -0.925 18.090 19.000 0.025 0.000 0.790 211 A HN 0.819 nan 8.150 nan 0.000 0.472 212 Y N 0.194 120.488 120.300 -0.011 0.000 2.717 212 Y HA 0.065 4.616 4.550 0.000 0.000 0.330 212 Y C 1.132 177.036 175.900 0.007 0.000 1.217 212 Y CA -0.819 57.272 58.100 -0.016 0.000 1.506 212 Y CB 0.271 38.715 38.460 -0.026 0.000 1.268 212 Y HN 0.198 nan 8.280 nan 0.000 0.561 213 I N 5.781 126.263 120.570 -0.147 0.000 2.335 213 I HA -0.229 3.941 4.170 0.001 0.000 0.251 213 I C 1.625 177.633 176.117 -0.182 0.000 1.129 213 I CA 1.407 62.624 61.300 -0.138 0.000 1.402 213 I CB -0.452 37.534 38.000 -0.023 0.000 1.069 213 I HN 0.626 nan 8.210 nan 0.000 0.424 214 V N 0.536 120.004 119.914 -0.743 0.000 2.270 214 V HA -0.256 3.864 4.120 0.001 0.000 0.245 214 V C 2.212 178.195 176.094 -0.185 0.000 1.043 214 V CA 2.092 64.050 62.300 -0.569 0.000 1.014 214 V CB -0.963 30.268 31.823 -0.986 0.000 0.645 214 V HN 0.316 nan 8.190 nan 0.000 0.447 215 D N 0.191 120.482 120.400 -0.182 0.000 2.116 215 D HA -0.168 4.472 4.640 0.001 0.000 0.193 215 D C 2.288 178.631 176.300 0.072 0.000 0.998 215 D CA 2.044 56.063 54.000 0.033 0.000 0.836 215 D CB -0.545 40.309 40.800 0.090 0.000 0.951 215 D HN 0.378 nan 8.370 nan 0.000 0.449 216 T N 0.440 115.007 114.554 0.021 0.000 2.708 216 T HA -0.107 4.244 4.350 0.001 0.000 0.266 216 T C 1.885 176.592 174.700 0.013 0.000 1.037 216 T CA 0.925 63.035 62.100 0.016 0.000 1.146 216 T CB -0.053 68.803 68.868 -0.021 0.000 0.865 216 T HN 0.083 nan 8.240 nan 0.000 0.435 217 M N 1.094 120.714 119.600 0.033 0.000 2.200 217 M HA 0.001 4.481 4.480 0.001 0.000 0.265 217 M C 2.349 178.650 176.300 0.001 0.000 1.066 217 M CA 1.327 56.623 55.300 -0.008 0.000 1.127 217 M CB -1.133 31.476 32.600 0.015 0.000 1.379 217 M HN 0.339 nan 8.290 nan 0.000 0.420 218 Q N -0.602 119.285 119.800 0.145 0.000 2.061 218 Q HA -0.159 4.181 4.340 0.001 0.000 0.204 218 Q C 2.005 178.102 176.000 0.162 0.000 0.984 218 Q CA 2.147 58.090 55.803 0.235 0.000 0.846 218 Q CB -0.320 28.614 28.738 0.328 0.000 0.902 218 Q HN 0.490 nan 8.270 nan 0.000 0.421 219 T N 0.267 114.924 114.554 0.172 0.000 2.737 219 T HA -0.090 4.260 4.350 0.001 0.000 0.265 219 T C 2.012 176.712 174.700 -0.000 0.000 1.038 219 T CA 1.147 63.300 62.100 0.088 0.000 1.144 219 T CB -0.179 68.829 68.868 0.233 0.000 0.866 219 T HN 0.034 nan 8.240 nan 0.000 0.434 220 V N 1.505 121.398 119.914 -0.036 0.000 2.307 220 V HA -0.085 4.036 4.120 0.001 0.000 0.245 220 V C 2.485 178.462 176.094 -0.195 0.000 1.045 220 V CA 1.438 63.676 62.300 -0.102 0.000 1.024 220 V CB -0.587 31.141 31.823 -0.159 0.000 0.651 220 V HN 0.424 nan 8.190 nan 0.000 0.449 221 L N -0.644 120.397 121.223 -0.304 0.000 2.027 221 L HA -0.181 4.160 4.340 0.001 0.000 0.206 221 L C 2.616 179.314 176.870 -0.287 0.000 1.074 221 L CA 2.084 56.626 54.840 -0.497 0.000 0.745 221 L CB -0.910 40.612 42.059 -0.894 0.000 0.898 221 L HN 0.477 nan 8.230 nan 0.000 0.433 222 H N -0.273 118.638 119.070 -0.265 0.000 2.289 222 H HA -0.264 4.292 4.556 0.001 0.000 0.296 222 H C 2.050 177.223 175.328 -0.259 0.000 1.091 222 H CA 2.263 58.210 56.048 -0.168 0.000 1.274 222 H CB -0.313 29.112 29.762 -0.562 0.000 1.364 222 H HN 0.219 nan 8.280 nan 0.000 0.490 223 Y N -1.175 118.881 120.300 -0.406 0.000 2.395 223 Y HA -0.104 4.447 4.550 0.000 0.000 0.293 223 Y C 2.363 178.111 175.900 -0.254 0.000 1.123 223 Y CA 1.067 58.938 58.100 -0.383 0.000 1.227 223 Y CB -0.798 37.521 38.460 -0.235 0.000 1.012 223 Y HN 0.337 nan 8.280 nan 0.000 0.552 224 Y N -0.369 119.778 120.300 -0.254 0.000 2.114 224 Y HA -0.274 4.276 4.550 0.001 0.000 0.284 224 Y C 1.713 177.441 175.900 -0.288 0.000 1.143 224 Y CA 1.466 59.353 58.100 -0.355 0.000 1.135 224 Y CB -0.913 37.175 38.460 -0.619 0.000 0.980 224 Y HN 0.033 nan 8.280 nan 0.000 0.499 225 F N -0.513 119.263 119.950 -0.290 0.000 2.456 225 F HA -0.038 4.490 4.527 0.001 0.000 0.298 225 F C 2.341 178.003 175.800 -0.231 0.000 1.104 225 F CA 1.172 58.987 58.000 -0.310 0.000 1.435 225 F CB -0.892 38.061 39.000 -0.077 0.000 1.078 225 F HN 0.082 nan 8.300 nan 0.000 0.546 226 V N -3.184 116.669 119.914 -0.103 0.000 3.506 226 V HA 0.151 4.271 4.120 0.001 0.000 0.263 226 V C 0.850 176.903 176.094 -0.069 0.000 1.203 226 V CA 0.665 62.900 62.300 -0.109 0.000 1.133 226 V CB -1.272 30.411 31.823 -0.233 0.000 0.802 226 V HN 0.251 nan 8.190 nan 0.000 0.459 227 T N -0.424 114.086 114.554 -0.073 0.000 2.936 227 T HA 0.612 4.962 4.350 0.001 0.000 0.282 227 T C 0.118 174.803 174.700 -0.024 0.000 1.003 227 T CA 0.256 62.332 62.100 -0.041 0.000 1.005 227 T CB 1.779 70.630 68.868 -0.028 0.000 1.097 227 T HN 0.480 nan 8.240 nan 0.000 0.532 228 D N -1.691 118.674 120.400 -0.059 0.000 2.538 228 D HA 0.178 4.819 4.640 0.001 0.000 0.241 228 D C 0.320 176.347 176.300 -0.455 0.000 1.297 228 D CA -0.123 53.828 54.000 -0.082 0.000 0.804 228 D CB -0.131 40.644 40.800 -0.042 0.000 1.122 228 D HN 0.813 nan 8.370 nan 0.000 0.519 229 T N -4.289 109.940 114.554 -0.543 0.000 2.864 229 T HA 0.408 4.758 4.350 0.001 0.000 0.299 229 T C 0.262 174.692 174.700 -0.450 0.000 1.166 229 T CA -0.858 60.796 62.100 -0.743 0.000 1.007 229 T CB 1.168 69.850 68.868 -0.310 0.000 1.219 229 T HN -0.171 nan 8.240 nan 0.000 0.506 230 F N 1.456 121.199 119.950 -0.345 0.000 2.102 230 F HA 0.071 4.598 4.527 0.001 0.000 0.298 230 F C 2.528 178.387 175.800 0.099 0.000 1.105 230 F CA 1.885 59.925 58.000 0.068 0.000 1.239 230 F CB -0.078 39.012 39.000 0.150 0.000 0.991 230 F HN 0.730 nan 8.300 nan 0.000 0.474 231 K N 0.165 120.740 120.400 0.291 0.000 2.032 231 K HA -0.222 4.099 4.320 0.001 0.000 0.209 231 K C 2.315 178.980 176.600 0.108 0.000 1.048 231 K CA 2.052 58.491 56.287 0.254 0.000 0.927 231 K CB -0.391 32.135 32.500 0.043 0.000 0.712 231 K HN 0.457 nan 8.250 nan 0.000 0.441 232 S N 0.123 115.821 115.700 -0.004 0.000 2.387 232 S HA -0.172 4.298 4.470 0.001 0.000 0.226 232 S C 2.408 176.967 174.600 -0.068 0.000 1.026 232 S CA 1.045 59.225 58.200 -0.033 0.000 0.972 232 S CB -0.917 62.254 63.200 -0.049 0.000 0.814 232 S HN 0.545 nan 8.310 nan 0.000 0.477 233 C N 1.059 120.301 119.300 -0.096 0.000 2.413 233 C HA 0.033 4.493 4.460 0.001 0.000 0.276 233 C C 2.546 177.412 174.990 -0.207 0.000 1.236 233 C CA 1.140 60.087 59.018 -0.118 0.000 1.735 233 C CB -1.541 26.153 27.740 -0.077 0.000 2.031 233 C HN 0.643 nan 8.230 nan 0.000 0.474 234 L N 0.665 121.723 121.223 -0.274 0.000 2.044 234 L HA 0.076 4.417 4.340 0.001 0.000 0.205 234 L C 2.258 179.000 176.870 -0.214 0.000 1.075 234 L CA 1.794 56.459 54.840 -0.293 0.000 0.747 234 L CB -0.746 41.097 42.059 -0.359 0.000 0.903 234 L HN 0.382 nan 8.230 nan 0.000 0.435 235 I N -0.811 119.703 120.570 -0.094 0.000 2.127 235 I HA -0.368 3.802 4.170 0.001 0.000 0.241 235 I C 2.518 178.530 176.117 -0.175 0.000 1.075 235 I CA 1.550 62.802 61.300 -0.080 0.000 1.334 235 I CB -0.355 37.662 38.000 0.028 0.000 1.040 235 I HN 0.410 nan 8.210 nan 0.000 0.405 236 Q N -0.130 119.530 119.800 -0.233 0.000 2.124 236 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 236 Q C 2.209 177.696 176.000 -0.855 0.000 0.977 236 Q CA 2.084 57.626 55.803 -0.435 0.000 0.850 236 Q CB -0.262 28.268 28.738 -0.347 0.000 0.901 236 Q HN 0.532 nan 8.270 nan 0.000 0.429 237 T N 0.941 115.085 114.554 -0.684 0.000 2.674 237 T HA -0.134 4.216 4.350 0.001 0.000 0.265 237 T C 2.069 176.576 174.700 -0.321 0.000 1.039 237 T CA 1.783 63.547 62.100 -0.561 0.000 1.150 237 T CB -0.346 68.365 68.868 -0.261 0.000 0.864 237 T HN 0.364 nan 8.240 nan 0.000 0.427 238 V N 0.516 120.292 119.914 -0.231 0.000 2.719 238 V HA 0.052 4.172 4.120 0.001 0.000 0.252 238 V C 1.817 177.869 176.094 -0.069 0.000 1.065 238 V CA 1.308 63.535 62.300 -0.121 0.000 1.086 238 V CB -0.688 31.079 31.823 -0.093 0.000 0.700 238 V HN 0.369 nan 8.190 nan 0.000 0.467 239 N N 0.685 119.327 118.700 -0.097 0.000 2.515 239 N HA -0.116 4.624 4.740 0.001 0.000 0.185 239 N C 1.790 177.297 175.510 -0.004 0.000 1.109 239 N CA 1.182 54.215 53.050 -0.027 0.000 0.903 239 N CB 0.075 38.548 38.487 -0.024 0.000 0.969 239 N HN 0.607 nan 8.380 nan 0.000 0.450 240 Q N 1.040 120.820 119.800 -0.033 0.000 2.224 240 Q HA 0.027 4.367 4.340 0.001 0.000 0.203 240 Q C 0.833 176.885 176.000 0.087 0.000 0.970 240 Q CA 1.016 56.878 55.803 0.099 0.000 0.865 240 Q CB -0.200 28.670 28.738 0.220 0.000 0.922 240 Q HN 0.362 nan 8.270 nan 0.000 0.445 241 G N -2.091 106.730 108.800 0.035 0.000 2.568 241 G HA2 0.125 4.085 3.960 0.001 0.000 0.222 241 G HA3 0.125 4.085 3.960 0.001 0.000 0.222 241 G C 0.693 175.588 174.900 -0.009 0.000 1.321 241 G CA 0.091 45.202 45.100 0.018 0.000 0.893 241 G HN 1.251 nan 8.290 nan 0.000 0.569 242 G N -0.321 108.457 108.800 -0.036 0.000 2.556 242 G HA2 -0.047 3.913 3.960 0.001 0.000 0.283 242 G HA3 -0.047 3.913 3.960 0.001 0.000 0.283 242 G C 0.316 175.077 174.900 -0.232 0.000 1.177 242 G CA 1.387 46.428 45.100 -0.099 0.000 0.978 242 G HN 2.048 nan 8.290 nan 0.000 0.554 243 D N 2.039 122.312 120.400 -0.212 0.000 2.801 243 D HA 0.599 5.239 4.640 0.001 0.000 0.232 243 D C 1.602 177.816 176.300 -0.144 0.000 1.128 243 D CA 1.216 55.066 54.000 -0.251 0.000 1.003 243 D CB -0.233 40.461 40.800 -0.177 0.000 1.110 243 D HN 0.827 nan 8.370 nan 0.000 0.477 244 A N 1.936 124.678 122.820 -0.131 0.000 2.015 244 A HA -0.163 4.157 4.320 0.001 0.000 0.219 244 A C 1.954 179.492 177.584 -0.076 0.000 1.163 244 A CA 1.236 53.223 52.037 -0.083 0.000 0.646 244 A CB -0.207 18.754 19.000 -0.065 0.000 0.806 244 A HN 0.597 nan 8.150 nan 0.000 0.448 245 D N -0.650 119.712 120.400 -0.064 0.000 2.117 245 D HA -0.143 4.497 4.640 0.001 0.000 0.197 245 D C 1.509 177.775 176.300 -0.058 0.000 0.987 245 D CA 1.938 55.912 54.000 -0.043 0.000 0.829 245 D CB -0.730 40.069 40.800 -0.000 0.000 0.961 245 D HN 0.329 nan 8.370 nan 0.000 0.460 246 T N 0.455 114.970 114.554 -0.065 0.000 2.901 246 T HA -0.085 4.265 4.350 0.001 0.000 0.252 246 T C 2.239 176.888 174.700 -0.085 0.000 1.035 246 T CA 2.094 64.151 62.100 -0.072 0.000 1.142 246 T CB -0.418 68.409 68.868 -0.067 0.000 0.869 246 T HN 0.448 nan 8.240 nan 0.000 0.442 247 T N 0.786 115.295 114.554 -0.077 0.000 2.720 247 T HA -0.067 4.283 4.350 0.001 0.000 0.268 247 T C 2.278 176.916 174.700 -0.102 0.000 1.037 247 T CA 1.504 63.559 62.100 -0.075 0.000 1.144 247 T CB -1.166 67.679 68.868 -0.038 0.000 0.864 247 T HN 0.368 nan 8.240 nan 0.000 0.444 248 G N 1.522 110.257 108.800 -0.108 0.000 2.433 248 G HA2 0.033 3.993 3.960 0.001 0.000 0.216 248 G HA3 0.033 3.993 3.960 0.001 0.000 0.216 248 G C 1.981 176.805 174.900 -0.128 0.000 1.186 248 G CA 1.068 46.086 45.100 -0.136 0.000 0.779 248 G HN 0.764 nan 8.290 nan 0.000 0.543 249 A N 0.503 123.263 122.820 -0.099 0.000 1.883 249 A HA 0.037 4.358 4.320 0.001 0.000 0.217 249 A C 2.470 179.992 177.584 -0.105 0.000 1.186 249 A CA 1.515 53.504 52.037 -0.081 0.000 0.624 249 A CB -0.447 18.511 19.000 -0.070 0.000 0.822 249 A HN 0.364 nan 8.150 nan 0.000 0.444 250 L N -1.107 120.037 121.223 -0.131 0.000 2.109 250 L HA -0.097 4.243 4.340 0.001 0.000 0.207 250 L C 3.087 179.834 176.870 -0.204 0.000 1.086 250 L CA 0.820 55.558 54.840 -0.169 0.000 0.760 250 L CB -0.553 41.402 42.059 -0.174 0.000 0.910 250 L HN 0.429 nan 8.230 nan 0.000 0.437 251 A N 0.589 123.296 122.820 -0.189 0.000 1.877 251 A HA -0.144 4.176 4.320 0.001 0.000 0.216 251 A C 2.415 179.864 177.584 -0.225 0.000 1.186 251 A CA 1.827 53.740 52.037 -0.207 0.000 0.620 251 A CB -1.366 17.528 19.000 -0.177 0.000 0.822 251 A HN 0.422 nan 8.150 nan 0.000 0.443 252 G N -0.676 107.999 108.800 -0.208 0.000 2.442 252 G HA2 -0.291 3.669 3.960 0.001 0.000 0.219 252 G HA3 -0.291 3.669 3.960 0.001 0.000 0.219 252 G C 1.650 176.590 174.900 0.068 0.000 1.141 252 G CA 1.329 46.356 45.100 -0.121 0.000 0.763 252 G HN 0.525 nan 8.290 nan 0.000 0.554 253 M N -0.129 119.446 119.600 -0.041 0.000 2.065 253 M HA -0.018 4.462 4.480 0.001 0.000 0.259 253 M C 2.502 178.736 176.300 -0.110 0.000 1.069 253 M CA 1.525 56.784 55.300 -0.069 0.000 1.110 253 M CB -0.217 32.293 32.600 -0.150 0.000 1.328 253 M HN 0.225 nan 8.290 nan 0.000 0.405 254 L N -0.013 121.064 121.223 -0.244 0.000 2.056 254 L HA -0.133 4.208 4.340 0.001 0.000 0.207 254 L C 2.782 179.501 176.870 -0.251 0.000 1.078 254 L CA 1.133 55.719 54.840 -0.423 0.000 0.749 254 L CB -0.958 40.564 42.059 -0.896 0.000 0.901 254 L HN 0.435 nan 8.230 nan 0.000 0.433 255 A N 0.285 123.064 122.820 -0.069 0.000 1.930 255 A HA -0.100 4.220 4.320 0.001 0.000 0.217 255 A C 2.392 180.199 177.584 0.371 0.000 1.175 255 A CA 1.618 53.765 52.037 0.183 0.000 0.627 255 A CB -1.177 17.884 19.000 0.103 0.000 0.815 255 A HN 0.436 nan 8.150 nan 0.000 0.443 256 G N -0.565 108.493 108.800 0.429 0.000 2.422 256 G HA2 0.028 3.989 3.960 0.001 0.000 0.218 256 G HA3 0.028 3.989 3.960 0.001 0.000 0.218 256 G C 1.669 176.644 174.900 0.126 0.000 1.146 256 G CA 1.317 46.625 45.100 0.346 0.000 0.769 256 G HN 0.772 nan 8.290 nan 0.000 0.547 257 A N 0.108 122.948 122.820 0.032 0.000 1.968 257 A HA 0.085 4.405 4.320 0.001 0.000 0.217 257 A C 2.511 180.060 177.584 -0.057 0.000 1.169 257 A CA 2.234 54.255 52.037 -0.026 0.000 0.638 257 A CB -0.591 18.368 19.000 -0.068 0.000 0.812 257 A HN 0.282 nan 8.150 nan 0.000 0.446 258 T N -1.299 113.168 114.554 -0.146 0.000 2.770 258 T HA -0.061 4.290 4.350 0.001 0.000 0.263 258 T C 1.475 176.000 174.700 -0.291 0.000 1.039 258 T CA 1.728 63.637 62.100 -0.318 0.000 1.142 258 T CB -0.342 68.136 68.868 -0.649 0.000 0.868 258 T HN 0.587 nan 8.240 nan 0.000 0.435 259 Y N 0.820 121.204 120.300 0.140 0.000 2.481 259 Y HA 0.477 5.028 4.550 0.001 0.000 0.258 259 Y C 1.556 177.502 175.900 0.077 0.000 1.103 259 Y CA -0.266 57.904 58.100 0.116 0.000 1.287 259 Y CB -0.142 38.415 38.460 0.162 0.000 1.108 259 Y HN 0.378 nan 8.280 nan 0.000 0.529 260 G N 0.050 108.954 108.800 0.172 0.000 2.707 260 G HA2 -0.206 3.754 3.960 0.001 0.000 0.686 260 G HA3 -0.206 3.754 3.960 0.001 0.000 0.686 260 G C 0.429 175.349 174.900 0.032 0.000 1.315 260 G CA -0.358 44.791 45.100 0.082 0.000 0.832 260 G HN 0.175 nan 8.290 nan 0.000 0.573 261 V N 0.045 119.948 119.914 -0.019 0.000 2.515 261 V HA -0.048 4.072 4.120 0.001 0.000 0.250 261 V C 2.285 178.322 176.094 -0.096 0.000 1.058 261 V CA 2.987 65.239 62.300 -0.081 0.000 1.064 261 V CB -0.434 31.351 31.823 -0.064 0.000 0.675 261 V HN 0.708 nan 8.190 nan 0.000 0.461 262 D N -0.315 120.058 120.400 -0.045 0.000 2.312 262 D HA -0.107 4.534 4.640 0.001 0.000 0.211 262 D C 1.613 177.878 176.300 -0.059 0.000 0.964 262 D CA 1.149 55.121 54.000 -0.046 0.000 0.877 262 D CB -0.198 40.593 40.800 -0.016 0.000 0.924 262 D HN 0.519 nan 8.370 nan 0.000 0.515 263 D N -0.287 120.088 120.400 -0.043 0.000 2.355 263 D HA 0.039 4.680 4.640 0.001 0.000 0.218 263 D C 0.257 176.488 176.300 -0.115 0.000 1.004 263 D CA 0.033 54.020 54.000 -0.022 0.000 0.880 263 D CB 0.212 41.078 40.800 0.110 0.000 0.911 263 D HN 0.164 nan 8.370 nan 0.000 0.528 264 I N 1.844 122.227 120.570 -0.312 0.000 2.396 264 I HA 0.180 4.350 4.170 0.001 0.000 0.289 264 I C -1.961 174.020 176.117 -0.228 0.000 1.056 264 I CA -2.023 58.992 61.300 -0.475 0.000 1.365 264 I CB 0.930 38.561 38.000 -0.615 0.000 1.407 264 I HN -0.204 nan 8.210 nan 0.000 0.509 265 P HA -0.070 nan 4.420 nan 0.000 0.258 265 P C 0.757 177.920 177.300 -0.227 0.000 1.172 265 P CA 0.279 63.154 63.100 -0.374 0.000 0.762 265 P CB 0.485 31.647 31.700 -0.897 0.000 0.764 266 S N 2.118 117.721 115.700 -0.162 0.000 2.555 266 S HA -0.040 4.431 4.470 0.001 0.000 0.230 266 S C 2.061 176.630 174.600 -0.053 0.000 0.978 266 S CA 0.766 58.917 58.200 -0.081 0.000 0.934 266 S CB -0.899 62.259 63.200 -0.069 0.000 0.766 266 S HN 0.479 nan 8.310 nan 0.000 0.533 267 G N 0.653 109.383 108.800 -0.116 0.000 2.422 267 G HA2 -0.096 3.864 3.960 0.001 0.000 0.218 267 G HA3 -0.096 3.864 3.960 0.001 0.000 0.218 267 G C 1.093 176.046 174.900 0.088 0.000 1.140 267 G CA 0.576 45.637 45.100 -0.064 0.000 0.775 267 G HN 0.529 nan 8.290 nan 0.000 0.545 268 W N 0.724 122.011 121.300 -0.022 0.000 2.407 268 W HA 0.207 4.867 4.660 0.000 0.000 0.305 268 W C 2.527 179.035 176.519 -0.018 0.000 1.196 268 W CA -0.016 57.322 57.345 -0.013 0.000 1.311 268 W CB -1.254 28.209 29.460 0.004 0.000 1.135 268 W HN 0.129 nan 8.180 nan 0.000 0.514 269 L N 0.967 122.308 121.223 0.197 0.000 2.013 269 L HA -0.296 4.044 4.340 0.001 0.000 0.212 269 L C 2.580 179.488 176.870 0.064 0.000 1.073 269 L CA 2.239 57.132 54.840 0.088 0.000 0.753 269 L CB -1.289 40.785 42.059 0.026 0.000 0.890 269 L HN 0.018 nan 8.230 nan 0.000 0.432 270 S N -1.193 114.542 115.700 0.059 0.000 2.474 270 S HA -0.094 4.377 4.470 0.001 0.000 0.235 270 S C 1.809 176.439 174.600 0.049 0.000 0.997 270 S CA 0.494 58.718 58.200 0.039 0.000 0.949 270 S CB -0.135 63.080 63.200 0.025 0.000 0.766 270 S HN 0.311 nan 8.310 nan 0.000 0.517 271 K N 0.855 121.301 120.400 0.077 0.000 2.305 271 K HA 0.291 4.611 4.320 0.001 0.000 0.199 271 K C 0.672 177.301 176.600 0.048 0.000 1.047 271 K CA -0.036 56.293 56.287 0.070 0.000 0.976 271 K CB -0.396 32.166 32.500 0.102 0.000 0.765 271 K HN 0.467 nan 8.250 nan 0.000 0.474 272 L N 2.151 123.400 121.223 0.044 0.000 2.483 272 L HA -0.008 4.333 4.340 0.001 0.000 0.276 272 L C 0.879 177.759 176.870 0.017 0.000 1.213 272 L CA 0.004 54.859 54.840 0.025 0.000 0.843 272 L CB 0.128 42.199 42.059 0.019 0.000 1.107 272 L HN 0.119 nan 8.230 nan 0.000 0.487 273 D N 2.184 122.591 120.400 0.011 0.000 2.455 273 D HA -0.062 4.578 4.640 0.001 0.000 0.241 273 D C 0.959 177.259 176.300 -0.000 0.000 1.138 273 D CA -0.318 53.687 54.000 0.008 0.000 0.877 273 D CB 1.069 41.874 40.800 0.008 0.000 1.187 273 D HN 0.453 nan 8.370 nan 0.000 0.451 274 M N 3.701 123.301 119.600 0.000 0.000 2.202 274 M HA -0.176 4.304 4.480 0.001 0.000 0.262 274 M C 1.937 178.230 176.300 -0.012 0.000 1.063 274 M CA 1.498 56.795 55.300 -0.005 0.000 1.097 274 M CB -0.793 31.806 32.600 -0.002 0.000 1.382 274 M HN 0.465 nan 8.290 nan 0.000 0.413 275 K N -0.126 120.269 120.400 -0.008 0.000 2.057 275 K HA -0.090 4.230 4.320 0.001 0.000 0.206 275 K C 1.822 178.409 176.600 -0.022 0.000 1.050 275 K CA 1.099 57.379 56.287 -0.011 0.000 0.935 275 K CB 0.104 32.604 32.500 -0.001 0.000 0.715 275 K HN 0.114 nan 8.250 nan 0.000 0.439 276 V N 1.530 121.432 119.914 -0.021 0.000 2.295 276 V HA -0.237 3.883 4.120 0.001 0.000 0.246 276 V C 2.373 178.424 176.094 -0.071 0.000 1.049 276 V CA 2.276 64.554 62.300 -0.037 0.000 1.024 276 V CB -0.517 31.295 31.823 -0.018 0.000 0.648 276 V HN 0.519 nan 8.190 nan 0.000 0.447 277 E N 0.239 120.407 120.200 -0.053 0.000 2.072 277 E HA -0.251 4.099 4.350 0.001 0.000 0.191 277 E C 2.410 178.963 176.600 -0.077 0.000 0.985 277 E CA 1.289 57.650 56.400 -0.064 0.000 0.801 277 E CB -0.145 29.534 29.700 -0.034 0.000 0.750 277 E HN 0.450 nan 8.360 nan 0.000 0.452 278 R N 0.188 120.654 120.500 -0.055 0.000 2.083 278 R HA -0.201 4.139 4.340 0.001 0.000 0.237 278 R C 2.362 178.617 176.300 -0.075 0.000 1.137 278 R CA 1.872 57.942 56.100 -0.050 0.000 0.951 278 R CB -0.169 30.113 30.300 -0.031 0.000 0.851 278 R HN 0.147 nan 8.270 nan 0.000 0.434 279 E N 0.554 120.700 120.200 -0.090 0.000 2.106 279 E HA -0.132 4.218 4.350 0.001 0.000 0.192 279 E C 1.712 178.182 176.600 -0.217 0.000 0.984 279 E CA 1.228 57.559 56.400 -0.116 0.000 0.806 279 E CB -0.125 29.519 29.700 -0.093 0.000 0.750 279 E HN 0.334 nan 8.360 nan 0.000 0.458 280 I N 0.138 120.527 120.570 -0.303 0.000 2.226 280 I HA -0.268 3.903 4.170 0.001 0.000 0.245 280 I C 2.496 178.389 176.117 -0.374 0.000 1.100 280 I CA 1.266 62.229 61.300 -0.561 0.000 1.374 280 I CB -0.213 37.472 38.000 -0.525 0.000 1.057 280 I HN 0.049 nan 8.210 nan 0.000 0.413 281 R N 0.048 120.432 120.500 -0.194 0.000 2.096 281 R HA -0.145 4.195 4.340 0.001 0.000 0.235 281 R C 2.448 178.716 176.300 -0.054 0.000 1.127 281 R CA 1.078 57.119 56.100 -0.097 0.000 0.968 281 R CB -0.349 29.922 30.300 -0.048 0.000 0.861 281 R HN 0.308 nan 8.270 nan 0.000 0.440 282 R N 1.045 121.506 120.500 -0.066 0.000 2.081 282 R HA -0.149 4.191 4.340 0.001 0.000 0.235 282 R C 2.025 178.311 176.300 -0.023 0.000 1.131 282 R CA 1.601 57.682 56.100 -0.031 0.000 0.960 282 R CB 0.036 30.315 30.300 -0.035 0.000 0.856 282 R HN 0.327 nan 8.270 nan 0.000 0.436 283 Q N -0.296 119.461 119.800 -0.072 0.000 2.123 283 Q HA -0.089 4.251 4.340 0.001 0.000 0.199 283 Q C 2.188 178.224 176.000 0.059 0.000 0.966 283 Q CA 1.381 57.173 55.803 -0.018 0.000 0.845 283 Q CB 0.143 28.838 28.738 -0.072 0.000 0.907 283 Q HN 0.202 nan 8.270 nan 0.000 0.439 284 V N 1.776 121.708 119.914 0.030 0.000 2.287 284 V HA -0.278 3.842 4.120 0.001 0.000 0.248 284 V C 1.513 177.666 176.094 0.099 0.000 1.053 284 V CA 2.137 64.493 62.300 0.093 0.000 1.027 284 V CB -0.492 31.337 31.823 0.010 0.000 0.646 284 V HN 0.318 nan 8.190 nan 0.000 0.447 285 D N 0.185 120.648 120.400 0.105 0.000 2.144 285 D HA -0.092 4.548 4.640 0.001 0.000 0.199 285 D C 2.177 178.532 176.300 0.091 0.000 0.984 285 D CA 1.585 55.664 54.000 0.131 0.000 0.834 285 D CB -0.358 40.510 40.800 0.113 0.000 0.955 285 D HN 0.451 nan 8.370 nan 0.000 0.465 286 A N 0.304 123.168 122.820 0.074 0.000 1.897 286 A HA -0.094 4.227 4.320 0.001 0.000 0.215 286 A C 1.996 179.634 177.584 0.090 0.000 1.181 286 A CA 0.812 52.890 52.037 0.070 0.000 0.620 286 A CB -0.465 18.568 19.000 0.056 0.000 0.821 286 A HN 0.118 nan 8.150 nan 0.000 0.443 287 L N -0.347 120.941 121.223 0.108 0.000 2.093 287 L HA -0.030 4.310 4.340 0.001 0.000 0.208 287 L C 2.423 179.356 176.870 0.106 0.000 1.085 287 L CA 1.204 56.119 54.840 0.125 0.000 0.755 287 L CB -1.063 41.084 42.059 0.145 0.000 0.904 287 L HN 0.345 nan 8.230 nan 0.000 0.435 288 L N -1.134 120.146 121.223 0.095 0.000 2.083 288 L HA -0.199 4.141 4.340 0.001 0.000 0.209 288 L C 2.628 179.541 176.870 0.071 0.000 1.083 288 L CA 1.109 55.996 54.840 0.077 0.000 0.752 288 L CB -0.599 41.523 42.059 0.105 0.000 0.899 288 L HN 0.269 nan 8.230 nan 0.000 0.433 289 A N -0.001 122.864 122.820 0.076 0.000 1.865 289 A HA -0.259 4.062 4.320 0.001 0.000 0.217 289 A C 2.169 179.802 177.584 0.082 0.000 1.191 289 A CA 1.785 53.861 52.037 0.065 0.000 0.623 289 A CB -0.814 18.220 19.000 0.057 0.000 0.826 289 A HN 0.323 nan 8.150 nan 0.000 0.444 290 L N -0.179 121.110 121.223 0.109 0.000 2.079 290 L HA -0.101 4.240 4.340 0.001 0.000 0.210 290 L C 2.613 179.613 176.870 0.215 0.000 1.081 290 L CA 2.171 57.107 54.840 0.160 0.000 0.752 290 L CB -0.818 41.359 42.059 0.196 0.000 0.896 290 L HN 0.363 nan 8.230 nan 0.000 0.433 291 A N -0.686 122.220 122.820 0.143 0.000 1.969 291 A HA 0.240 4.560 4.320 0.001 0.000 0.218 291 A C 1.626 179.258 177.584 0.080 0.000 1.169 291 A CA 1.003 53.081 52.037 0.067 0.000 0.635 291 A CB -1.032 17.945 19.000 -0.038 0.000 0.810 291 A HN 1.031 nan 8.150 nan 0.000 0.445 292 G N -1.405 107.436 108.800 0.068 0.000 2.414 292 G HA2 -0.072 3.888 3.960 0.001 0.000 0.256 292 G HA3 -0.072 3.888 3.960 0.001 0.000 0.256 292 G C -0.351 174.560 174.900 0.018 0.000 1.128 292 G CA 0.286 45.413 45.100 0.046 0.000 0.944 292 G HN 0.629 nan 8.290 nan 0.000 0.500 293 L N 0.000 121.234 121.223 0.019 0.000 2.949 293 L HA 0.000 4.340 4.340 0.001 0.000 0.249 293 L CA 0.000 54.846 54.840 0.010 0.000 0.813 293 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502