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 2f5p_1_A DATA FIRST_RESID 2 DATA SEQUENCE PELPEVETIR RTLLPLIVGK TIEDVRIFWP NIIRHPRDSE AFAARMIGQT DATA SEQUENCE VRGLERRGKF LKFLLDRDAL ISHLRMEGRY AVASALEPLE PHTHVVFCFT DATA SEQUENCE DGSELRYRDV RKFGTMHVYA KEEADRRPPL AELGPEPLSP AFSPAVLAER DATA SEQUENCE AVKTKRSVKA LLLDCTVVAG FGNIYVDESL FRAGILPGRP AASLSSKEIE DATA SEQUENCE RLHEEMVATI GEAVMXXXXX XXXXXXXXXX XXXXQHHLYV YGRQGNPCKR DATA SEQUENCE CGTPIEKTVV AGRGTHYCPR CQR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.265 177.300 -0.058 0.000 1.155 2 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 2 P CB 0.000 31.708 31.700 0.013 0.000 0.726 3 E N 0.285 120.429 120.200 -0.093 0.000 2.351 3 E HA 0.155 4.504 4.350 -0.003 0.000 0.255 3 E C 1.077 177.644 176.600 -0.056 0.000 1.188 3 E CA -0.595 55.718 56.400 -0.145 0.000 0.940 3 E CB 1.319 30.877 29.700 -0.237 0.000 1.094 3 E HN 0.580 nan 8.360 nan 0.000 0.474 4 L N 1.656 122.853 121.223 -0.043 0.000 2.013 4 L HA -0.168 4.171 4.340 -0.003 0.000 0.212 4 L C -0.895 175.970 176.870 -0.009 0.000 1.073 4 L CA 1.784 56.602 54.840 -0.037 0.000 0.753 4 L CB -0.959 41.062 42.059 -0.062 0.000 0.890 4 L HN 0.376 nan 8.230 nan 0.000 0.432 5 P HA -0.170 nan 4.420 nan 0.000 0.216 5 P C 1.033 178.343 177.300 0.018 0.000 1.150 5 P CA 1.532 64.643 63.100 0.018 0.000 0.837 5 P CB -0.012 31.709 31.700 0.036 0.000 0.786 6 E N -0.711 119.504 120.200 0.026 0.000 2.107 6 E HA -0.084 4.265 4.350 -0.003 0.000 0.191 6 E C 1.930 178.545 176.600 0.025 0.000 0.982 6 E CA 0.826 57.243 56.400 0.027 0.000 0.809 6 E CB -0.604 29.112 29.700 0.026 0.000 0.756 6 E HN 0.055 nan 8.360 nan 0.000 0.459 7 V N 1.543 121.461 119.914 0.007 0.000 2.427 7 V HA -0.230 3.889 4.120 -0.003 0.000 0.248 7 V C 2.342 178.433 176.094 -0.004 0.000 1.051 7 V CA 1.941 64.244 62.300 0.005 0.000 1.048 7 V CB -0.353 31.445 31.823 -0.042 0.000 0.666 7 V HN 0.202 nan 8.190 nan 0.000 0.456 8 E N 0.511 120.704 120.200 -0.011 0.000 2.106 8 E HA -0.172 4.177 4.350 -0.003 0.000 0.192 8 E C 2.166 178.759 176.600 -0.011 0.000 0.984 8 E CA 1.967 58.356 56.400 -0.018 0.000 0.806 8 E CB -0.463 29.227 29.700 -0.016 0.000 0.750 8 E HN 0.547 nan 8.360 nan 0.000 0.458 9 T N 0.594 115.151 114.554 0.004 0.000 2.777 9 T HA -0.061 4.287 4.350 -0.003 0.000 0.266 9 T C 1.877 176.588 174.700 0.019 0.000 1.040 9 T CA 1.344 63.451 62.100 0.012 0.000 1.141 9 T CB -0.242 68.640 68.868 0.023 0.000 0.868 9 T HN 0.155 nan 8.240 nan 0.000 0.444 10 I N 0.662 121.254 120.570 0.036 0.000 2.226 10 I HA -0.178 3.991 4.170 -0.003 0.000 0.245 10 I C 2.846 178.965 176.117 0.002 0.000 1.100 10 I CA 1.217 62.555 61.300 0.062 0.000 1.374 10 I CB -0.342 37.740 38.000 0.136 0.000 1.057 10 I HN 0.135 nan 8.210 nan 0.000 0.413 11 R N 1.208 121.684 120.500 -0.041 0.000 2.083 11 R HA -0.201 4.137 4.340 -0.003 0.000 0.237 11 R C 2.469 178.718 176.300 -0.084 0.000 1.137 11 R CA 1.742 57.776 56.100 -0.110 0.000 0.951 11 R CB -0.136 30.097 30.300 -0.112 0.000 0.851 11 R HN 0.265 nan 8.270 nan 0.000 0.434 12 R N -0.829 119.642 120.500 -0.048 0.000 2.096 12 R HA -0.056 4.282 4.340 -0.003 0.000 0.235 12 R C 2.309 178.595 176.300 -0.023 0.000 1.127 12 R CA 2.023 58.102 56.100 -0.035 0.000 0.968 12 R CB -0.290 29.998 30.300 -0.021 0.000 0.861 12 R HN 0.266 nan 8.270 nan 0.000 0.440 13 T N 1.071 115.620 114.554 -0.007 0.000 2.812 13 T HA -0.063 4.285 4.350 -0.003 0.000 0.264 13 T C 1.591 176.297 174.700 0.011 0.000 1.042 13 T CA 0.721 62.827 62.100 0.010 0.000 1.140 13 T CB -0.106 68.782 68.868 0.033 0.000 0.870 13 T HN 0.012 nan 8.240 nan 0.000 0.445 14 L N 1.164 122.388 121.223 0.003 0.000 2.109 14 L HA 0.128 4.466 4.340 -0.003 0.000 0.207 14 L C 2.109 178.968 176.870 -0.019 0.000 1.086 14 L CA 1.144 55.989 54.840 0.008 0.000 0.760 14 L CB -0.993 41.057 42.059 -0.015 0.000 0.910 14 L HN 0.150 nan 8.230 nan 0.000 0.437 15 L N 1.254 122.442 121.223 -0.059 0.000 1.978 15 L HA -0.168 4.171 4.340 -0.003 0.000 0.218 15 L C -0.564 176.275 176.870 -0.052 0.000 1.075 15 L CA 2.560 57.359 54.840 -0.068 0.000 0.767 15 L CB -2.027 39.983 42.059 -0.080 0.000 0.890 15 L HN 0.243 nan 8.230 nan 0.000 0.434 16 P HA -0.165 nan 4.420 nan 0.000 0.222 16 P C 1.928 179.203 177.300 -0.042 0.000 1.147 16 P CA 1.477 64.554 63.100 -0.038 0.000 0.790 16 P CB -0.115 31.570 31.700 -0.025 0.000 0.780 17 L N -0.630 120.576 121.223 -0.028 0.000 2.478 17 L HA 0.055 4.393 4.340 -0.003 0.000 0.223 17 L C 2.379 179.202 176.870 -0.079 0.000 1.140 17 L CA 0.917 55.743 54.840 -0.023 0.000 0.842 17 L CB -0.552 41.523 42.059 0.026 0.000 0.953 17 L HN 0.025 nan 8.230 nan 0.000 0.452 18 I N -5.873 114.632 120.570 -0.109 0.000 4.592 18 I HA 0.192 4.360 4.170 -0.003 0.000 0.329 18 I C 0.843 176.812 176.117 -0.247 0.000 1.309 18 I CA -0.288 60.862 61.300 -0.249 0.000 1.243 18 I CB 0.614 38.555 38.000 -0.098 0.000 1.241 18 I HN -0.188 nan 8.210 nan 0.000 0.434 19 V N 4.104 123.936 119.914 -0.137 0.000 2.617 19 V HA 0.317 4.435 4.120 -0.003 0.000 0.304 19 V C 1.505 177.525 176.094 -0.124 0.000 1.040 19 V CA 1.897 64.132 62.300 -0.108 0.000 1.149 19 V CB 0.250 32.029 31.823 -0.073 0.000 0.914 19 V HN 0.836 nan 8.190 nan 0.000 0.487 20 G N 4.596 113.334 108.800 -0.103 0.000 2.205 20 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.261 20 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.261 20 G C 0.310 175.141 174.900 -0.115 0.000 0.980 20 G CA 0.473 45.520 45.100 -0.088 0.000 0.632 20 G HN 0.714 nan 8.290 nan 0.000 0.533 21 K N 0.883 121.151 120.400 -0.220 0.000 2.185 21 K HA 0.517 4.835 4.320 -0.003 0.000 0.271 21 K C -0.224 176.336 176.600 -0.067 0.000 1.013 21 K CA 0.083 56.202 56.287 -0.279 0.000 0.943 21 K CB 0.911 32.894 32.500 -0.863 0.000 0.998 21 K HN 0.099 nan 8.250 nan 0.000 0.468 22 T N 2.574 117.182 114.554 0.090 0.000 2.794 22 T HA 0.353 4.701 4.350 -0.003 0.000 0.280 22 T C 0.341 175.231 174.700 0.316 0.000 0.987 22 T CA -0.662 61.539 62.100 0.168 0.000 0.993 22 T CB 0.558 69.482 68.868 0.093 0.000 0.939 22 T HN 0.332 nan 8.240 nan 0.000 0.449 23 I N 2.918 123.647 120.570 0.266 0.000 2.533 23 I HA 0.125 4.293 4.170 -0.003 0.000 0.284 23 I C 1.478 177.651 176.117 0.093 0.000 1.109 23 I CA 0.191 61.598 61.300 0.178 0.000 1.412 23 I CB 0.842 38.903 38.000 0.101 0.000 1.396 23 I HN 0.803 nan 8.210 nan 0.000 0.543 24 E N 3.368 123.604 120.200 0.061 0.000 2.413 24 E HA 0.038 4.386 4.350 -0.003 0.000 0.203 24 E C -0.295 176.311 176.600 0.010 0.000 0.957 24 E CA 0.198 56.622 56.400 0.040 0.000 0.950 24 E CB 0.713 30.444 29.700 0.051 0.000 0.957 24 E HN 0.678 nan 8.360 nan 0.000 0.497 25 D N -1.086 119.306 120.400 -0.014 0.000 2.623 25 D HA 0.266 4.904 4.640 -0.003 0.000 0.241 25 D C -1.811 174.458 176.300 -0.053 0.000 1.241 25 D CA -0.533 53.450 54.000 -0.029 0.000 0.788 25 D CB 2.408 43.191 40.800 -0.029 0.000 1.413 25 D HN -0.134 nan 8.370 nan 0.000 0.429 26 V N 2.892 122.767 119.914 -0.065 0.000 2.482 26 V HA 0.523 4.642 4.120 -0.003 0.000 0.295 26 V C -0.291 175.690 176.094 -0.188 0.000 1.026 26 V CA -0.675 61.551 62.300 -0.122 0.000 0.856 26 V CB 1.663 33.477 31.823 -0.015 0.000 1.001 26 V HN 0.398 nan 8.190 nan 0.000 0.424 27 R N 5.025 125.348 120.500 -0.295 0.000 2.393 27 R HA 0.739 5.078 4.340 -0.003 0.000 0.310 27 R C -1.137 174.731 176.300 -0.720 0.000 0.968 27 R CA -0.556 55.281 56.100 -0.439 0.000 0.867 27 R CB 2.162 32.277 30.300 -0.308 0.000 1.124 27 R HN 0.585 nan 8.270 nan 0.000 0.450 28 I N 3.437 123.546 120.570 -0.768 0.000 2.410 28 I HA 0.209 4.377 4.170 -0.003 0.000 0.286 28 I C -0.151 175.532 176.117 -0.723 0.000 1.009 28 I CA -0.387 60.524 61.300 -0.648 0.000 1.111 28 I CB 1.272 39.057 38.000 -0.358 0.000 1.262 28 I HN 0.612 nan 8.210 nan 0.000 0.443 29 F N 4.367 124.359 119.950 0.070 0.000 2.749 29 F HA 0.159 4.684 4.527 -0.003 0.000 0.300 29 F C 0.582 176.555 175.800 0.289 0.000 1.103 29 F CA -0.216 57.868 58.000 0.140 0.000 1.342 29 F CB 0.274 39.357 39.000 0.138 0.000 1.098 29 F HN 0.442 nan 8.300 nan 0.000 0.586 30 W N 2.597 123.936 121.300 0.065 0.000 2.538 30 W HA 0.246 4.904 4.660 -0.003 0.000 0.291 30 W C -2.487 173.983 176.519 -0.082 0.000 1.020 30 W CA -1.777 55.569 57.345 0.002 0.000 1.375 30 W CB 1.546 30.980 29.460 -0.042 0.000 1.247 30 W HN -0.129 nan 8.180 nan 0.000 0.377 31 P HA -0.245 nan 4.420 nan 0.000 0.217 31 P C 1.332 178.380 177.300 -0.420 0.000 1.151 31 P CA 1.885 64.731 63.100 -0.425 0.000 0.849 31 P CB 0.242 31.694 31.700 -0.413 0.000 0.787 32 N N -0.991 117.371 118.700 -0.564 0.000 2.573 32 N HA -0.092 4.646 4.740 -0.003 0.000 0.187 32 N C 1.400 176.842 175.510 -0.114 0.000 1.107 32 N CA 0.522 53.396 53.050 -0.293 0.000 0.918 32 N CB -0.617 37.746 38.487 -0.207 0.000 0.966 32 N HN -0.023 nan 8.380 nan 0.000 0.448 33 I N 0.123 120.669 120.570 -0.040 0.000 2.315 33 I HA -0.129 4.039 4.170 -0.003 0.000 0.248 33 I C 0.258 176.260 176.117 -0.193 0.000 1.117 33 I CA 0.496 61.794 61.300 -0.004 0.000 1.404 33 I CB -0.816 37.252 38.000 0.113 0.000 1.071 33 I HN 0.013 nan 8.210 nan 0.000 0.419 34 I N 1.681 122.048 120.570 -0.339 0.000 2.452 34 I HA 0.023 4.192 4.170 -0.003 0.000 0.287 34 I C 1.557 177.458 176.117 -0.360 0.000 1.079 34 I CA 0.544 61.542 61.300 -0.504 0.000 1.387 34 I CB 0.344 37.893 38.000 -0.752 0.000 1.404 34 I HN 0.020 nan 8.210 nan 0.000 0.522 35 R N 3.259 123.512 120.500 -0.412 0.000 2.279 35 R HA 0.222 4.561 4.340 -0.003 0.000 0.195 35 R C -0.079 176.121 176.300 -0.166 0.000 0.905 35 R CA 0.044 55.928 56.100 -0.360 0.000 1.044 35 R CB -0.167 29.760 30.300 -0.622 0.000 1.056 35 R HN 0.681 nan 8.270 nan 0.000 0.535 36 H N 0.404 119.328 119.070 -0.243 0.000 3.026 36 H HA 0.311 4.865 4.556 -0.003 0.000 0.352 36 H C -2.673 172.621 175.328 -0.057 0.000 1.090 36 H CA -1.677 54.296 56.048 -0.125 0.000 1.268 36 H CB 2.664 32.323 29.762 -0.173 0.000 1.816 36 H HN -0.204 nan 8.280 nan 0.000 0.518 37 P HA 0.075 nan 4.420 nan 0.000 0.273 37 P C 0.259 177.343 177.300 -0.360 0.000 1.250 37 P CA -0.323 62.248 63.100 -0.883 0.000 0.793 37 P CB 1.343 32.726 31.700 -0.529 0.000 1.011 38 R N -0.188 120.154 120.500 -0.264 0.000 2.105 38 R HA -0.100 4.239 4.340 -0.003 0.000 0.239 38 R C 0.871 177.085 176.300 -0.142 0.000 1.135 38 R CA 1.359 57.373 56.100 -0.144 0.000 0.967 38 R CB -1.061 29.189 30.300 -0.084 0.000 0.861 38 R HN 0.550 nan 8.270 nan 0.000 0.442 39 D N -0.611 119.711 120.400 -0.130 0.000 2.316 39 D HA 0.022 4.661 4.640 -0.003 0.000 0.245 39 D C 0.634 176.873 176.300 -0.101 0.000 1.171 39 D CA 0.056 53.990 54.000 -0.109 0.000 0.856 39 D CB 1.103 41.854 40.800 -0.081 0.000 1.090 39 D HN 0.129 nan 8.370 nan 0.000 0.476 40 S N 3.024 118.640 115.700 -0.141 0.000 2.419 40 S HA -0.187 4.281 4.470 -0.003 0.000 0.233 40 S C 1.408 175.984 174.600 -0.039 0.000 1.016 40 S CA 0.815 58.922 58.200 -0.156 0.000 0.974 40 S CB -0.237 62.815 63.200 -0.247 0.000 0.786 40 S HN 0.628 nan 8.310 nan 0.000 0.492 41 E N 1.566 121.735 120.200 -0.052 0.000 2.150 41 E HA 0.020 4.369 4.350 -0.003 0.000 0.193 41 E C 2.352 178.955 176.600 0.005 0.000 0.985 41 E CA 0.893 57.277 56.400 -0.027 0.000 0.814 41 E CB -0.341 29.331 29.700 -0.045 0.000 0.752 41 E HN 0.734 nan 8.360 nan 0.000 0.466 42 A N 0.949 123.771 122.820 0.003 0.000 1.897 42 A HA -0.145 4.173 4.320 -0.003 0.000 0.215 42 A C 1.934 179.543 177.584 0.041 0.000 1.181 42 A CA 0.757 52.794 52.037 0.000 0.000 0.620 42 A CB -0.683 18.296 19.000 -0.035 0.000 0.821 42 A HN 0.344 nan 8.150 nan 0.000 0.443 43 F N 1.181 121.069 119.950 -0.104 0.000 2.065 43 F HA -0.183 4.343 4.527 -0.003 0.000 0.298 43 F C 2.516 178.292 175.800 -0.040 0.000 1.112 43 F CA 1.794 59.745 58.000 -0.081 0.000 1.212 43 F CB -0.373 38.571 39.000 -0.094 0.000 0.975 43 F HN 0.256 nan 8.300 nan 0.000 0.476 44 A N 0.505 123.488 122.820 0.272 0.000 1.877 44 A HA -0.092 4.226 4.320 -0.003 0.000 0.216 44 A C 2.395 179.980 177.584 0.002 0.000 1.186 44 A CA 1.952 54.063 52.037 0.124 0.000 0.620 44 A CB -1.668 17.381 19.000 0.082 0.000 0.822 44 A HN 0.579 nan 8.150 nan 0.000 0.443 45 A N 0.777 123.597 122.820 -0.001 0.000 1.908 45 A HA -0.207 4.112 4.320 -0.003 0.000 0.218 45 A C 2.238 179.801 177.584 -0.034 0.000 1.181 45 A CA 1.894 53.921 52.037 -0.018 0.000 0.627 45 A CB -0.584 18.407 19.000 -0.014 0.000 0.818 45 A HN 0.730 nan 8.150 nan 0.000 0.445 46 R N -0.948 119.519 120.500 -0.056 0.000 2.148 46 R HA 0.055 4.393 4.340 -0.003 0.000 0.227 46 R C 1.804 178.055 176.300 -0.081 0.000 1.103 46 R CA 1.657 57.718 56.100 -0.065 0.000 0.983 46 R CB -0.444 29.812 30.300 -0.074 0.000 0.874 46 R HN 0.477 nan 8.270 nan 0.000 0.451 47 M N 1.045 120.574 119.600 -0.118 0.000 2.419 47 M HA 0.143 4.621 4.480 -0.003 0.000 0.264 47 M C 0.590 176.868 176.300 -0.037 0.000 1.082 47 M CA 0.554 55.790 55.300 -0.107 0.000 1.119 47 M CB 0.136 32.636 32.600 -0.166 0.000 1.398 47 M HN 0.038 nan 8.290 nan 0.000 0.453 48 I N 0.915 121.472 120.570 -0.022 0.000 2.683 48 I HA -0.065 4.104 4.170 -0.003 0.000 0.286 48 I C 1.352 177.474 176.117 0.008 0.000 1.175 48 I CA 0.774 62.075 61.300 0.002 0.000 1.429 48 I CB 0.276 38.275 38.000 -0.001 0.000 1.371 48 I HN 0.591 nan 8.210 nan 0.000 0.569 49 G N 4.134 112.949 108.800 0.025 0.000 2.234 49 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.235 49 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.235 49 G C 0.231 175.148 174.900 0.027 0.000 0.997 49 G CA -0.443 44.673 45.100 0.026 0.000 0.623 49 G HN 0.598 nan 8.290 nan 0.000 0.514 50 Q N 0.895 120.709 119.800 0.025 0.000 2.259 50 Q HA 0.549 4.887 4.340 -0.003 0.000 0.246 50 Q C -0.380 175.647 176.000 0.046 0.000 0.920 50 Q CA 0.172 55.988 55.803 0.022 0.000 0.895 50 Q CB 1.208 29.946 28.738 0.001 0.000 1.220 50 Q HN 0.226 nan 8.270 nan 0.000 0.439 51 T N 1.113 115.687 114.554 0.033 0.000 2.867 51 T HA 0.283 4.631 4.350 -0.003 0.000 0.282 51 T C -0.187 174.526 174.700 0.022 0.000 1.000 51 T CA -0.627 61.493 62.100 0.033 0.000 1.042 51 T CB 1.158 70.034 68.868 0.013 0.000 0.973 51 T HN 0.260 nan 8.240 nan 0.000 0.465 52 V N 5.069 124.993 119.914 0.016 0.000 2.470 52 V HA 0.173 4.292 4.120 -0.003 0.000 0.276 52 V C 1.228 177.313 176.094 -0.015 0.000 1.040 52 V CA -0.038 62.269 62.300 0.011 0.000 1.008 52 V CB 0.551 32.375 31.823 0.002 0.000 0.990 52 V HN 0.748 nan 8.190 nan 0.000 0.477 53 R N 3.161 123.657 120.500 -0.006 0.000 2.279 53 R HA 0.380 4.718 4.340 -0.003 0.000 0.195 53 R C 0.677 176.960 176.300 -0.027 0.000 0.905 53 R CA 0.673 56.763 56.100 -0.018 0.000 1.044 53 R CB 1.009 31.302 30.300 -0.011 0.000 1.056 53 R HN 0.792 nan 8.270 nan 0.000 0.535 54 G N -0.207 108.576 108.800 -0.028 0.000 2.559 54 G HA2 0.510 4.468 3.960 -0.003 0.000 0.291 54 G HA3 0.510 4.468 3.960 -0.003 0.000 0.291 54 G C -2.000 172.844 174.900 -0.094 0.000 1.424 54 G CA -0.522 44.545 45.100 -0.055 0.000 0.786 54 G HN -0.010 nan 8.290 nan 0.000 0.485 55 L N 0.682 121.816 121.223 -0.148 0.000 2.528 55 L HA 0.525 4.863 4.340 -0.003 0.000 0.267 55 L C -0.890 175.851 176.870 -0.215 0.000 0.961 55 L CA -0.492 54.181 54.840 -0.279 0.000 0.866 55 L CB 1.996 43.835 42.059 -0.366 0.000 1.248 55 L HN 0.762 nan 8.230 nan 0.000 0.404 56 E N 3.258 123.336 120.200 -0.202 0.000 2.339 56 E HA 0.570 4.918 4.350 -0.003 0.000 0.262 56 E C -1.213 175.315 176.600 -0.121 0.000 0.934 56 E CA -0.946 55.378 56.400 -0.127 0.000 0.802 56 E CB 3.211 32.865 29.700 -0.077 0.000 1.275 56 E HN 0.375 nan 8.360 nan 0.000 0.427 57 R N 1.156 121.616 120.500 -0.068 0.000 2.621 57 R HA 0.416 4.754 4.340 -0.003 0.000 0.292 57 R C -1.123 175.183 176.300 0.010 0.000 0.969 57 R CA -0.720 55.360 56.100 -0.033 0.000 0.887 57 R CB 1.089 31.365 30.300 -0.040 0.000 1.180 57 R HN 0.348 nan 8.270 nan 0.000 0.450 58 R N 2.724 123.264 120.500 0.066 0.000 2.468 58 R HA 0.294 4.632 4.340 -0.003 0.000 0.302 58 R C 0.167 176.572 176.300 0.175 0.000 1.041 58 R CA 0.231 56.389 56.100 0.097 0.000 0.899 58 R CB 1.448 31.797 30.300 0.081 0.000 1.167 58 R HN 1.034 nan 8.270 nan 0.000 0.483 59 G N 3.356 112.219 108.800 0.105 0.000 2.622 59 G HA2 -0.405 3.553 3.960 -0.003 0.000 0.307 59 G HA3 -0.405 3.553 3.960 -0.003 0.000 0.307 59 G C 0.441 175.338 174.900 -0.004 0.000 1.226 59 G CA 0.454 45.604 45.100 0.083 0.000 0.997 59 G HN 0.551 nan 8.290 nan 0.000 0.551 60 K N 0.158 120.489 120.400 -0.116 0.000 2.387 60 K HA 0.356 4.675 4.320 -0.003 0.000 0.198 60 K C -0.012 176.188 176.600 -0.667 0.000 1.022 60 K CA -0.256 55.822 56.287 -0.349 0.000 1.128 60 K CB 0.144 32.450 32.500 -0.324 0.000 0.853 60 K HN 0.239 nan 8.250 nan 0.000 0.523 61 F N 0.988 120.785 119.950 -0.254 0.000 2.379 61 F HA 0.314 4.840 4.527 -0.003 0.000 0.332 61 F C 0.430 176.177 175.800 -0.088 0.000 1.096 61 F CA -0.879 57.017 58.000 -0.173 0.000 1.105 61 F CB 0.769 39.766 39.000 -0.005 0.000 1.189 61 F HN -0.261 nan 8.300 nan 0.000 0.515 62 L N 2.784 124.112 121.223 0.176 0.000 2.325 62 L HA 0.455 4.794 4.340 -0.003 0.000 0.278 62 L C -0.269 176.640 176.870 0.064 0.000 1.023 62 L CA -0.839 54.008 54.840 0.012 0.000 0.811 62 L CB 1.836 43.843 42.059 -0.086 0.000 1.249 62 L HN 0.551 nan 8.230 nan 0.000 0.431 63 K N 3.684 124.035 120.400 -0.082 0.000 2.521 63 K HA 0.384 4.703 4.320 -0.003 0.000 0.248 63 K C -1.322 175.218 176.600 -0.100 0.000 0.978 63 K CA -0.492 55.799 56.287 0.006 0.000 0.947 63 K CB 0.641 33.141 32.500 0.001 0.000 1.165 63 K HN 0.271 nan 8.250 nan 0.000 0.445 64 F N 4.510 124.438 119.950 -0.036 0.000 2.445 64 F HA 0.188 4.713 4.527 -0.002 0.000 0.359 64 F C 0.305 176.069 175.800 -0.060 0.000 1.101 64 F CA -0.738 57.215 58.000 -0.078 0.000 1.177 64 F CB 0.634 39.549 39.000 -0.141 0.000 1.110 64 F HN 0.139 nan 8.300 nan 0.000 0.522 65 L N 5.774 127.037 121.223 0.066 0.000 2.272 65 L HA 0.441 4.780 4.340 -0.003 0.000 0.289 65 L C 0.141 177.032 176.870 0.034 0.000 1.032 65 L CA -0.190 54.672 54.840 0.037 0.000 0.810 65 L CB 0.583 42.642 42.059 0.001 0.000 1.205 65 L HN 0.670 nan 8.230 nan 0.000 0.422 66 L N 1.747 122.985 121.223 0.025 0.000 2.849 66 L HA 0.454 4.793 4.340 -0.003 0.000 0.230 66 L C 1.216 178.091 176.870 0.007 0.000 1.589 66 L CA -0.858 53.990 54.840 0.012 0.000 1.664 66 L CB 0.435 42.491 42.059 -0.006 0.000 2.392 66 L HN 0.430 nan 8.230 nan 0.000 0.586 67 D N -0.339 120.063 120.400 0.005 0.000 2.106 67 D HA -0.096 4.542 4.640 -0.003 0.000 0.203 67 D C 1.894 178.197 176.300 0.005 0.000 0.977 67 D CA 1.420 55.422 54.000 0.004 0.000 0.844 67 D CB 0.214 41.017 40.800 0.004 0.000 1.002 67 D HN 0.378 nan 8.370 nan 0.000 0.461 68 R N 0.160 120.663 120.500 0.005 0.000 2.221 68 R HA 0.023 4.361 4.340 -0.003 0.000 0.195 68 R C -0.206 176.105 176.300 0.018 0.000 0.956 68 R CA 0.196 56.302 56.100 0.010 0.000 1.064 68 R CB 0.595 30.901 30.300 0.009 0.000 1.049 68 R HN -0.058 nan 8.270 nan 0.000 0.534 69 D N 0.279 120.686 120.400 0.011 0.000 2.385 69 D HA 0.476 5.114 4.640 -0.003 0.000 0.254 69 D C -1.126 175.192 176.300 0.030 0.000 1.053 69 D CA -0.248 53.765 54.000 0.021 0.000 0.992 69 D CB 1.942 42.734 40.800 -0.014 0.000 1.145 69 D HN 0.310 nan 8.370 nan 0.000 0.523 70 A N 0.772 123.628 122.820 0.061 0.000 2.371 70 A HA 0.538 4.856 4.320 -0.003 0.000 0.311 70 A C -1.274 176.372 177.584 0.103 0.000 1.068 70 A CA -0.647 51.439 52.037 0.083 0.000 0.744 70 A CB 1.077 20.133 19.000 0.092 0.000 1.239 70 A HN 0.376 nan 8.150 nan 0.000 0.435 71 L N 4.101 125.398 121.223 0.122 0.000 2.280 71 L HA 0.615 4.954 4.340 -0.003 0.000 0.287 71 L C -1.174 175.870 176.870 0.289 0.000 1.023 71 L CA -0.349 54.577 54.840 0.143 0.000 0.819 71 L CB 0.745 42.787 42.059 -0.028 0.000 1.212 71 L HN 0.496 nan 8.230 nan 0.000 0.420 72 I N 4.282 125.035 120.570 0.306 0.000 2.321 72 I HA 0.443 4.611 4.170 -0.003 0.000 0.291 72 I C 0.186 176.562 176.117 0.432 0.000 0.998 72 I CA -0.139 61.356 61.300 0.325 0.000 1.227 72 I CB 0.796 38.922 38.000 0.211 0.000 1.368 72 I HN 0.711 nan 8.210 nan 0.000 0.466 73 S N 6.244 122.234 115.700 0.482 0.000 2.538 73 S HA 0.533 5.002 4.470 -0.003 0.000 0.288 73 S C -1.204 173.667 174.600 0.451 0.000 1.108 73 S CA -0.418 58.064 58.200 0.470 0.000 0.971 73 S CB 1.315 64.825 63.200 0.517 0.000 1.041 73 S HN 0.634 nan 8.310 nan 0.000 0.483 74 H N 4.893 124.112 119.070 0.249 0.000 2.658 74 H HA 0.451 5.005 4.556 -0.003 0.000 0.337 74 H C 0.272 175.587 175.328 -0.022 0.000 1.009 74 H CA -0.520 55.576 56.048 0.080 0.000 1.231 74 H CB 1.432 31.169 29.762 -0.042 0.000 1.508 74 H HN 0.668 nan 8.280 nan 0.000 0.517 75 L N 3.779 125.133 121.223 0.217 0.000 2.446 75 L HA 0.103 4.442 4.340 -0.003 0.000 0.219 75 L C 1.558 178.566 176.870 0.230 0.000 1.116 75 L CA 0.231 55.150 54.840 0.132 0.000 0.844 75 L CB -0.000 42.081 42.059 0.037 0.000 0.970 75 L HN 0.639 nan 8.230 nan 0.000 0.457 76 R N -1.606 119.137 120.500 0.406 0.000 3.910 76 R HA -0.345 3.994 4.340 -0.003 0.000 0.415 76 R C 1.204 177.587 176.300 0.139 0.000 0.241 76 R CA 1.792 58.007 56.100 0.192 0.000 1.327 76 R CB -1.165 29.203 30.300 0.112 0.000 1.012 76 R HN 0.069 nan 8.270 nan 0.000 0.557 77 M N 0.765 120.426 119.600 0.101 0.000 2.429 77 M HA 0.051 4.530 4.480 -0.003 0.000 0.265 77 M C 1.310 177.632 176.300 0.036 0.000 1.120 77 M CA 1.936 57.260 55.300 0.040 0.000 1.173 77 M CB 0.146 32.747 32.600 0.001 0.000 1.343 77 M HN 0.426 nan 8.290 nan 0.000 0.464 78 E N -0.470 119.763 120.200 0.055 0.000 2.481 78 E HA 0.249 4.597 4.350 -0.003 0.000 0.198 78 E C 0.683 177.322 176.600 0.066 0.000 1.027 78 E CA -0.015 56.405 56.400 0.033 0.000 0.900 78 E CB 0.132 29.827 29.700 -0.009 0.000 0.993 78 E HN 0.483 nan 8.360 nan 0.000 0.482 79 G N 1.282 110.166 108.800 0.140 0.000 2.569 79 G HA2 0.364 4.323 3.960 -0.003 0.000 0.249 79 G HA3 0.364 4.323 3.960 -0.003 0.000 0.249 79 G C -0.190 174.758 174.900 0.081 0.000 1.216 79 G CA -0.329 44.906 45.100 0.224 0.000 0.845 79 G HN -0.019 nan 8.290 nan 0.000 0.568 80 R N -0.355 120.166 120.500 0.036 0.000 2.643 80 R HA 0.276 4.614 4.340 -0.003 0.000 0.269 80 R C -1.640 174.632 176.300 -0.046 0.000 1.037 80 R CA -0.737 55.349 56.100 -0.023 0.000 0.894 80 R CB 1.841 32.160 30.300 0.032 0.000 1.238 80 R HN 0.602 nan 8.270 nan 0.000 0.459 81 Y N -0.034 120.411 120.300 0.241 0.000 2.496 81 Y HA 0.789 5.337 4.550 -0.003 0.000 0.331 81 Y C 0.197 176.208 175.900 0.186 0.000 1.140 81 Y CA -0.737 57.517 58.100 0.256 0.000 1.166 81 Y CB 2.290 40.925 38.460 0.291 0.000 1.249 81 Y HN 0.690 nan 8.280 nan 0.000 0.479 82 A N 0.749 123.790 122.820 0.369 0.000 2.547 82 A HA 0.715 5.033 4.320 -0.003 0.000 0.297 82 A C -2.058 175.672 177.584 0.244 0.000 1.056 82 A CA -0.659 51.524 52.037 0.243 0.000 0.688 82 A CB 1.123 20.218 19.000 0.159 0.000 1.282 82 A HN 0.443 nan 8.150 nan 0.000 0.400 83 V N 1.312 121.348 119.914 0.203 0.000 2.384 83 V HA 0.813 4.931 4.120 -0.003 0.000 0.287 83 V C 0.412 176.600 176.094 0.157 0.000 1.020 83 V CA 0.521 62.947 62.300 0.210 0.000 0.850 83 V CB 0.833 32.771 31.823 0.191 0.000 0.987 83 V HN 1.705 nan 8.190 nan 0.000 0.436 84 A N 3.430 126.342 122.820 0.154 0.000 2.568 84 A HA 0.818 5.136 4.320 -0.003 0.000 0.291 84 A C -0.379 177.270 177.584 0.109 0.000 1.159 84 A CA -0.498 51.606 52.037 0.111 0.000 0.679 84 A CB 1.607 20.658 19.000 0.084 0.000 1.285 84 A HN 0.700 nan 8.150 nan 0.000 0.428 85 S N -0.203 115.545 115.700 0.080 0.000 2.549 85 S HA 0.425 4.893 4.470 -0.003 0.000 0.279 85 S C 1.294 175.930 174.600 0.059 0.000 1.321 85 S CA 0.208 58.451 58.200 0.072 0.000 1.054 85 S CB 0.850 64.082 63.200 0.053 0.000 0.899 85 S HN 1.890 nan 8.310 nan 0.000 0.497 86 A N 5.096 127.953 122.820 0.062 0.000 2.125 86 A HA 0.066 4.384 4.320 -0.003 0.000 0.219 86 A C 1.788 179.391 177.584 0.031 0.000 1.156 86 A CA 0.926 52.991 52.037 0.046 0.000 0.671 86 A CB -0.550 18.479 19.000 0.048 0.000 0.794 86 A HN 0.883 nan 8.150 nan 0.000 0.459 87 L N -0.595 120.646 121.223 0.030 0.000 2.395 87 L HA 0.027 4.365 4.340 -0.003 0.000 0.218 87 L C 0.374 177.251 176.870 0.011 0.000 1.130 87 L CA 0.233 55.084 54.840 0.020 0.000 0.826 87 L CB -0.298 41.773 42.059 0.021 0.000 0.941 87 L HN 0.267 nan 8.230 nan 0.000 0.451 88 E N 0.385 120.593 120.200 0.012 0.000 2.248 88 E HA 0.354 4.703 4.350 -0.003 0.000 0.272 88 E C -2.103 174.490 176.600 -0.012 0.000 1.008 88 E CA -2.219 54.182 56.400 0.002 0.000 0.856 88 E CB 0.484 30.189 29.700 0.008 0.000 1.120 88 E HN -0.104 nan 8.360 nan 0.000 0.397 89 P HA 0.075 nan 4.420 nan 0.000 0.269 89 P C -0.204 177.062 177.300 -0.056 0.000 1.209 89 P CA 0.016 63.087 63.100 -0.048 0.000 0.776 89 P CB 0.434 32.102 31.700 -0.053 0.000 0.876 90 L N 1.822 122.993 121.223 -0.087 0.000 2.452 90 L HA 0.138 4.476 4.340 -0.003 0.000 0.267 90 L C 1.044 177.844 176.870 -0.116 0.000 1.188 90 L CA -0.359 54.421 54.840 -0.099 0.000 0.821 90 L CB 0.092 42.057 42.059 -0.156 0.000 1.102 90 L HN 0.381 nan 8.230 nan 0.000 0.470 91 E N 2.026 122.165 120.200 -0.103 0.000 2.392 91 E HA 0.167 4.515 4.350 -0.003 0.000 0.259 91 E C -2.235 174.255 176.600 -0.184 0.000 1.108 91 E CA -1.134 55.199 56.400 -0.112 0.000 0.916 91 E CB 0.054 29.708 29.700 -0.076 0.000 0.989 91 E HN 0.315 nan 8.360 nan 0.000 0.432 92 P HA 0.033 nan 4.420 nan 0.000 0.272 92 P C -0.945 176.116 177.300 -0.398 0.000 1.223 92 P CA 0.216 63.083 63.100 -0.389 0.000 0.784 92 P CB 0.434 31.865 31.700 -0.448 0.000 0.923 93 H N -2.255 116.660 119.070 -0.259 0.000 2.903 93 H HA -0.117 4.437 4.556 -0.003 0.000 0.285 93 H C -0.484 174.361 175.328 -0.806 0.000 1.231 93 H CA 0.726 56.523 56.048 -0.419 0.000 1.135 93 H CB -2.638 26.957 29.762 -0.279 0.000 1.328 93 H HN 0.316 nan 8.280 nan 0.000 0.388 94 T N 0.227 114.476 114.554 -0.508 0.000 2.749 94 T HA 0.251 4.599 4.350 -0.003 0.000 0.295 94 T C 1.232 175.740 174.700 -0.321 0.000 0.936 94 T CA -0.241 61.600 62.100 -0.431 0.000 1.060 94 T CB 0.676 69.420 68.868 -0.207 0.000 0.904 94 T HN 0.475 nan 8.240 nan 0.000 0.500 95 H N 1.077 120.172 119.070 0.041 0.000 2.604 95 H HA 0.407 4.961 4.556 -0.003 0.000 0.273 95 H C 0.213 175.683 175.328 0.237 0.000 0.971 95 H CA -0.104 56.076 56.048 0.219 0.000 1.249 95 H CB 0.819 30.656 29.762 0.125 0.000 1.449 95 H HN 0.253 nan 8.280 nan 0.000 0.512 96 V N 1.479 121.542 119.914 0.248 0.000 2.733 96 V HA 0.328 4.447 4.120 -0.003 0.000 0.306 96 V C -1.022 175.000 176.094 -0.120 0.000 1.084 96 V CA -0.910 61.372 62.300 -0.029 0.000 0.905 96 V CB 2.792 34.608 31.823 -0.013 0.000 1.010 96 V HN -0.115 nan 8.190 nan 0.000 0.424 97 V N 4.398 124.127 119.914 -0.308 0.000 2.577 97 V HA 0.562 4.680 4.120 -0.003 0.000 0.303 97 V C -1.126 174.684 176.094 -0.474 0.000 1.042 97 V CA -0.512 61.651 62.300 -0.229 0.000 0.872 97 V CB 1.892 33.724 31.823 0.016 0.000 0.998 97 V HN 0.688 nan 8.190 nan 0.000 0.423 98 F N 2.915 122.783 119.950 -0.138 0.000 2.385 98 F HA 0.486 5.012 4.527 -0.003 0.000 0.360 98 F C 0.469 175.924 175.800 -0.575 0.000 1.122 98 F CA -0.507 57.293 58.000 -0.334 0.000 1.090 98 F CB 1.037 39.804 39.000 -0.389 0.000 1.150 98 F HN 0.358 nan 8.300 nan 0.000 0.472 99 C N 4.754 123.870 119.300 -0.306 0.000 2.307 99 C HA 0.575 5.034 4.460 -0.003 0.000 0.340 99 C C 0.018 174.825 174.990 -0.304 0.000 1.275 99 C CA -1.021 57.828 59.018 -0.281 0.000 1.811 99 C CB -0.840 26.844 27.740 -0.094 0.000 2.372 99 C HN 0.531 nan 8.230 nan 0.000 0.531 100 F N 1.090 121.092 119.950 0.087 0.000 2.408 100 F HA 0.381 4.907 4.527 -0.003 0.000 0.325 100 F C 1.948 177.777 175.800 0.048 0.000 1.082 100 F CA -0.774 57.264 58.000 0.064 0.000 1.032 100 F CB 0.606 39.642 39.000 0.059 0.000 1.259 100 F HN 0.661 nan 8.300 nan 0.000 0.503 101 T N -3.378 111.325 114.554 0.249 0.000 3.051 101 T HA -0.135 4.214 4.350 -0.003 0.000 0.269 101 T C 0.783 175.553 174.700 0.117 0.000 1.127 101 T CA 1.072 63.255 62.100 0.139 0.000 1.107 101 T CB -0.566 68.362 68.868 0.101 0.000 0.898 101 T HN 0.605 nan 8.240 nan 0.000 0.517 102 D N 0.609 121.096 120.400 0.145 0.000 2.325 102 D HA 0.233 4.871 4.640 -0.003 0.000 0.225 102 D C 1.560 177.925 176.300 0.108 0.000 1.096 102 D CA 0.264 54.324 54.000 0.100 0.000 0.844 102 D CB -0.680 40.162 40.800 0.070 0.000 0.925 102 D HN 0.514 nan 8.370 nan 0.000 0.513 103 G N 0.274 109.150 108.800 0.126 0.000 2.179 103 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.260 103 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.260 103 G C 0.403 175.382 174.900 0.131 0.000 0.977 103 G CA 0.589 45.752 45.100 0.105 0.000 0.641 103 G HN 0.836 nan 8.290 nan 0.000 0.533 104 S N -0.818 115.005 115.700 0.205 0.000 2.713 104 S HA 0.833 5.301 4.470 -0.003 0.000 0.283 104 S C -0.354 174.440 174.600 0.323 0.000 1.161 104 S CA -0.242 58.108 58.200 0.249 0.000 0.999 104 S CB 2.497 65.850 63.200 0.256 0.000 1.039 104 S HN 0.470 nan 8.310 nan 0.000 0.548 105 E N -0.366 120.003 120.200 0.281 0.000 2.356 105 E HA 0.484 4.832 4.350 -0.003 0.000 0.275 105 E C -1.819 174.937 176.600 0.259 0.000 0.904 105 E CA -0.851 55.629 56.400 0.133 0.000 0.757 105 E CB 2.025 31.764 29.700 0.064 0.000 1.232 105 E HN 0.474 nan 8.360 nan 0.000 0.442 106 L N 2.052 123.395 121.223 0.200 0.000 2.287 106 L HA 0.502 4.840 4.340 -0.003 0.000 0.287 106 L C -1.181 175.896 176.870 0.346 0.000 1.022 106 L CA -0.173 54.890 54.840 0.371 0.000 0.814 106 L CB 0.767 43.088 42.059 0.438 0.000 1.217 106 L HN 0.437 nan 8.230 nan 0.000 0.420 107 R N 4.309 125.011 120.500 0.336 0.000 2.562 107 R HA 0.412 4.751 4.340 -0.003 0.000 0.298 107 R C -1.623 174.903 176.300 0.377 0.000 0.961 107 R CA -0.475 55.793 56.100 0.281 0.000 0.881 107 R CB 1.750 32.145 30.300 0.158 0.000 1.159 107 R HN 0.675 nan 8.270 nan 0.000 0.450 108 Y N 3.737 124.162 120.300 0.208 0.000 2.331 108 Y HA 0.452 5.001 4.550 -0.003 0.000 0.338 108 Y C -0.609 175.320 175.900 0.048 0.000 0.976 108 Y CA -0.861 57.319 58.100 0.133 0.000 1.137 108 Y CB 0.787 39.357 38.460 0.184 0.000 1.172 108 Y HN 0.587 nan 8.280 nan 0.000 0.478 109 R N 3.899 124.121 120.500 -0.463 0.000 2.803 109 R HA 0.674 5.013 4.340 -0.003 0.000 0.276 109 R C -2.069 173.908 176.300 -0.538 0.000 0.978 109 R CA -0.952 54.806 56.100 -0.570 0.000 0.939 109 R CB 2.151 32.297 30.300 -0.257 0.000 1.179 109 R HN 0.613 nan 8.270 nan 0.000 0.472 110 D N 2.160 122.329 120.400 -0.386 0.000 2.484 110 D HA -0.032 4.606 4.640 -0.003 0.000 0.206 110 D C -0.012 176.250 176.300 -0.062 0.000 1.322 110 D CA -0.528 53.403 54.000 -0.115 0.000 0.913 110 D CB 2.281 43.087 40.800 0.010 0.000 1.559 110 D HN 0.322 nan 8.370 nan 0.000 0.565 111 V N 4.592 124.377 119.914 -0.216 0.000 2.568 111 V HA -0.137 3.982 4.120 -0.003 0.000 0.253 111 V C 1.982 177.873 176.094 -0.339 0.000 1.072 111 V CA 2.160 64.137 62.300 -0.538 0.000 1.084 111 V CB -0.116 31.446 31.823 -0.435 0.000 0.676 111 V HN 0.460 nan 8.190 nan 0.000 0.469 112 R N 0.290 120.692 120.500 -0.163 0.000 2.246 112 R HA 0.137 4.475 4.340 -0.003 0.000 0.199 112 R C 1.399 177.668 176.300 -0.053 0.000 0.984 112 R CA 0.558 56.576 56.100 -0.137 0.000 1.015 112 R CB -0.160 30.061 30.300 -0.132 0.000 0.930 112 R HN 0.488 nan 8.270 nan 0.000 0.475 113 K N -0.689 119.706 120.400 -0.008 0.000 3.077 113 K HA -0.225 4.093 4.320 -0.003 0.000 0.264 113 K C -0.588 176.087 176.600 0.125 0.000 1.008 113 K CA 0.504 56.707 56.287 -0.141 0.000 0.740 113 K CB -1.111 31.055 32.500 -0.557 0.000 1.273 113 K HN 0.259 nan 8.250 nan 0.000 0.477 114 F N -0.558 119.415 119.950 0.038 0.000 2.678 114 F HA 0.300 4.826 4.527 -0.003 0.000 0.305 114 F C 1.354 177.203 175.800 0.082 0.000 1.090 114 F CA 0.255 58.279 58.000 0.040 0.000 1.272 114 F CB 0.566 39.569 39.000 0.006 0.000 1.060 114 F HN 0.182 nan 8.300 nan 0.000 0.576 115 G N 0.079 109.025 108.800 0.244 0.000 2.580 115 G HA2 0.460 4.418 3.960 -0.003 0.000 0.278 115 G HA3 0.460 4.418 3.960 -0.003 0.000 0.278 115 G C -0.620 174.260 174.900 -0.033 0.000 1.212 115 G CA 0.152 45.283 45.100 0.052 0.000 0.939 115 G HN 0.215 nan 8.290 nan 0.000 0.513 116 T N -2.479 112.057 114.554 -0.029 0.000 2.900 116 T HA 0.720 5.068 4.350 -0.003 0.000 0.303 116 T C -0.509 174.238 174.700 0.077 0.000 1.142 116 T CA -0.823 61.279 62.100 0.004 0.000 1.007 116 T CB 1.899 70.816 68.868 0.081 0.000 1.156 116 T HN 0.431 nan 8.240 nan 0.000 0.490 117 M N 1.725 121.318 119.600 -0.012 0.000 2.386 117 M HA 0.490 4.968 4.480 -0.003 0.000 0.293 117 M C -1.638 174.673 176.300 0.018 0.000 1.120 117 M CA -0.576 54.802 55.300 0.130 0.000 0.909 117 M CB 2.480 35.160 32.600 0.134 0.000 1.661 117 M HN 0.834 nan 8.290 nan 0.000 0.452 118 H N 0.300 119.519 119.070 0.249 0.000 2.771 118 H HA 0.716 5.271 4.556 -0.003 0.000 0.361 118 H C -1.348 174.054 175.328 0.125 0.000 1.108 118 H CA -0.641 55.504 56.048 0.160 0.000 1.201 118 H CB 2.190 32.036 29.762 0.142 0.000 1.681 118 H HN 0.335 nan 8.280 nan 0.000 0.534 119 V N 3.767 123.732 119.914 0.085 0.000 2.588 119 V HA 0.442 4.560 4.120 -0.003 0.000 0.304 119 V C -1.214 174.768 176.094 -0.187 0.000 1.042 119 V CA -0.656 61.635 62.300 -0.015 0.000 0.877 119 V CB 0.920 32.672 31.823 -0.119 0.000 0.996 119 V HN 0.681 nan 8.190 nan 0.000 0.425 120 Y N 1.434 121.818 120.300 0.140 0.000 2.615 120 Y HA 0.734 5.283 4.550 -0.003 0.000 0.341 120 Y C 0.488 176.413 175.900 0.042 0.000 1.089 120 Y CA -0.880 57.275 58.100 0.091 0.000 1.049 120 Y CB 1.703 40.162 38.460 -0.002 0.000 1.296 120 Y HN 0.719 nan 8.280 nan 0.000 0.470 121 A N 1.466 124.415 122.820 0.215 0.000 2.531 121 A HA 0.120 4.438 4.320 -0.003 0.000 0.236 121 A C 1.216 178.857 177.584 0.094 0.000 1.062 121 A CA -0.115 51.989 52.037 0.111 0.000 0.760 121 A CB 0.183 19.231 19.000 0.080 0.000 0.995 121 A HN 0.993 nan 8.150 nan 0.000 0.501 122 K N 0.805 121.241 120.400 0.059 0.000 2.052 122 K HA -0.227 4.091 4.320 -0.003 0.000 0.215 122 K C 1.926 178.533 176.600 0.013 0.000 1.053 122 K CA 2.199 58.508 56.287 0.038 0.000 0.934 122 K CB -0.065 32.448 32.500 0.021 0.000 0.717 122 K HN 0.910 nan 8.250 nan 0.000 0.450 123 E N 0.466 120.669 120.200 0.005 0.000 2.401 123 E HA -0.239 4.109 4.350 -0.003 0.000 0.199 123 E C 1.325 177.901 176.600 -0.040 0.000 1.023 123 E CA 1.284 57.675 56.400 -0.015 0.000 0.859 123 E CB 0.046 29.740 29.700 -0.010 0.000 0.780 123 E HN 0.476 nan 8.360 nan 0.000 0.523 124 E N 0.012 120.185 120.200 -0.045 0.000 2.413 124 E HA 0.168 4.516 4.350 -0.003 0.000 0.203 124 E C 1.911 178.365 176.600 -0.243 0.000 0.957 124 E CA 0.499 56.825 56.400 -0.125 0.000 0.950 124 E CB 0.179 29.815 29.700 -0.107 0.000 0.957 124 E HN 0.285 nan 8.360 nan 0.000 0.497 125 A N 1.861 124.588 122.820 -0.155 0.000 1.915 125 A HA -0.266 4.052 4.320 -0.003 0.000 0.220 125 A C 1.672 179.114 177.584 -0.237 0.000 1.198 125 A CA 2.170 54.101 52.037 -0.177 0.000 0.647 125 A CB -0.583 18.418 19.000 0.001 0.000 0.825 125 A HN 0.214 nan 8.150 nan 0.000 0.456 126 D N -0.807 119.494 120.400 -0.165 0.000 2.264 126 D HA -0.103 4.536 4.640 -0.003 0.000 0.208 126 D C 1.801 177.995 176.300 -0.177 0.000 0.966 126 D CA 1.382 55.291 54.000 -0.153 0.000 0.864 126 D CB -0.206 40.535 40.800 -0.098 0.000 0.933 126 D HN 0.816 nan 8.370 nan 0.000 0.499 127 R N -0.329 120.045 120.500 -0.211 0.000 2.468 127 R HA 0.255 4.593 4.340 -0.003 0.000 0.280 127 R C 0.335 176.477 176.300 -0.265 0.000 0.963 127 R CA -0.371 55.611 56.100 -0.196 0.000 1.083 127 R CB 0.628 30.839 30.300 -0.148 0.000 1.200 127 R HN -0.187 nan 8.270 nan 0.000 0.541 128 R N 1.443 121.705 120.500 -0.396 0.000 2.854 128 R HA 0.496 4.834 4.340 -0.003 0.000 0.271 128 R C -2.741 173.327 176.300 -0.386 0.000 0.996 128 R CA -2.671 53.129 56.100 -0.499 0.000 0.961 128 R CB 1.382 31.004 30.300 -1.130 0.000 1.182 128 R HN -0.002 nan 8.270 nan 0.000 0.479 129 P HA 0.107 nan 4.420 nan 0.000 0.269 129 P C -2.057 175.016 177.300 -0.378 0.000 1.215 129 P CA -0.998 61.965 63.100 -0.228 0.000 0.780 129 P CB 0.581 32.226 31.700 -0.092 0.000 0.898 130 P HA 0.166 nan 4.420 nan 0.000 0.261 130 P C 1.166 178.162 177.300 -0.506 0.000 1.268 130 P CA 0.311 63.163 63.100 -0.413 0.000 0.833 130 P CB 0.313 31.831 31.700 -0.305 0.000 1.231 131 L N -0.668 120.250 121.223 -0.508 0.000 2.341 131 L HA 0.155 4.494 4.340 -0.003 0.000 0.214 131 L C 1.387 178.124 176.870 -0.223 0.000 1.115 131 L CA -0.044 54.548 54.840 -0.413 0.000 0.820 131 L CB -0.683 41.172 42.059 -0.340 0.000 0.944 131 L HN -0.095 nan 8.230 nan 0.000 0.452 132 A N 0.701 123.398 122.820 -0.204 0.000 2.540 132 A HA 0.093 4.411 4.320 -0.003 0.000 0.239 132 A C 0.941 178.478 177.584 -0.079 0.000 1.061 132 A CA 0.071 52.027 52.037 -0.136 0.000 0.758 132 A CB 0.116 19.032 19.000 -0.140 0.000 0.991 132 A HN 0.506 nan 8.150 nan 0.000 0.502 133 E N -1.231 118.940 120.200 -0.049 0.000 4.071 133 E HA -0.225 4.124 4.350 -0.003 0.000 0.355 133 E C 0.108 176.715 176.600 0.011 0.000 0.653 133 E CA 0.989 57.380 56.400 -0.014 0.000 1.298 133 E CB -2.247 27.450 29.700 -0.005 0.000 1.712 133 E HN 0.738 nan 8.360 nan 0.000 0.416 134 L N 2.225 123.452 121.223 0.006 0.000 2.540 134 L HA 0.285 4.623 4.340 -0.003 0.000 0.276 134 L C 1.224 178.125 176.870 0.051 0.000 1.212 134 L CA 1.308 56.178 54.840 0.051 0.000 0.893 134 L CB 0.564 42.656 42.059 0.055 0.000 1.138 134 L HN 0.160 nan 8.230 nan 0.000 0.491 135 G N 5.487 114.326 108.800 0.066 0.000 2.683 135 G HA2 0.323 4.282 3.960 -0.003 0.000 0.260 135 G HA3 0.323 4.282 3.960 -0.003 0.000 0.260 135 G C -2.509 172.428 174.900 0.062 0.000 1.238 135 G CA -0.789 44.348 45.100 0.062 0.000 0.934 135 G HN 0.717 nan 8.290 nan 0.000 0.534 136 P HA 0.115 nan 4.420 nan 0.000 0.272 136 P C -0.358 176.982 177.300 0.068 0.000 1.223 136 P CA -0.263 62.895 63.100 0.096 0.000 0.784 136 P CB 0.864 32.663 31.700 0.166 0.000 0.923 137 E N 3.280 123.527 120.200 0.079 0.000 2.417 137 E HA 0.010 4.358 4.350 -0.003 0.000 0.261 137 E C -1.199 175.454 176.600 0.089 0.000 1.000 137 E CA -1.437 55.002 56.400 0.063 0.000 0.919 137 E CB 0.197 29.935 29.700 0.063 0.000 0.955 137 E HN 0.381 nan 8.360 nan 0.000 0.455 138 P HA -0.142 nan 4.420 nan 0.000 0.219 138 P C 0.876 178.314 177.300 0.231 0.000 1.146 138 P CA 1.060 64.187 63.100 0.045 0.000 0.808 138 P CB 0.332 32.089 31.700 0.095 0.000 0.779 139 L N -0.330 120.976 121.223 0.139 0.000 2.685 139 L HA 0.150 4.489 4.340 -0.003 0.000 0.233 139 L C 1.190 178.136 176.870 0.127 0.000 1.173 139 L CA -0.214 54.700 54.840 0.122 0.000 0.961 139 L CB -0.278 41.817 42.059 0.060 0.000 1.217 139 L HN 0.020 nan 8.230 nan 0.000 0.478 140 S N -2.335 113.465 115.700 0.166 0.000 2.621 140 S HA 0.497 4.966 4.470 -0.003 0.000 0.302 140 S C -2.029 172.670 174.600 0.165 0.000 1.093 140 S CA -1.322 56.961 58.200 0.137 0.000 1.017 140 S CB 1.892 65.160 63.200 0.114 0.000 1.077 140 S HN -0.195 nan 8.310 nan 0.000 0.517 141 P HA 0.012 nan 4.420 nan 0.000 0.221 141 P C 1.349 178.703 177.300 0.090 0.000 1.145 141 P CA 1.489 64.639 63.100 0.084 0.000 0.795 141 P CB -0.157 31.573 31.700 0.049 0.000 0.775 142 A N -1.368 121.522 122.820 0.117 0.000 2.067 142 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 142 A C 0.947 178.653 177.584 0.203 0.000 1.158 142 A CA 0.493 52.604 52.037 0.124 0.000 0.661 142 A CB -1.311 17.758 19.000 0.115 0.000 0.801 142 A HN 0.279 nan 8.150 nan 0.000 0.452 143 F N 1.698 121.705 119.950 0.096 0.000 2.334 143 F HA 0.480 5.006 4.527 -0.002 0.000 0.367 143 F C 0.313 176.229 175.800 0.193 0.000 1.115 143 F CA -0.334 57.750 58.000 0.140 0.000 1.116 143 F CB 0.761 39.861 39.000 0.165 0.000 1.230 143 F HN 0.134 nan 8.300 nan 0.000 0.484 144 S N 4.858 120.333 115.700 -0.374 0.000 2.667 144 S HA 0.578 5.047 4.470 -0.003 0.000 0.292 144 S C -2.490 171.647 174.600 -0.772 0.000 1.126 144 S CA -1.552 56.266 58.200 -0.636 0.000 0.881 144 S CB 2.074 65.081 63.200 -0.321 0.000 1.132 144 S HN 0.323 nan 8.310 nan 0.000 0.492 145 P HA -0.031 nan 4.420 nan 0.000 0.215 145 P C 1.639 178.776 177.300 -0.271 0.000 1.153 145 P CA 2.163 64.967 63.100 -0.493 0.000 0.853 145 P CB -0.223 31.240 31.700 -0.394 0.000 0.788 146 A N -0.577 122.102 122.820 -0.234 0.000 1.883 146 A HA -0.204 4.115 4.320 -0.003 0.000 0.217 146 A C 2.339 179.865 177.584 -0.097 0.000 1.186 146 A CA 2.139 54.095 52.037 -0.135 0.000 0.624 146 A CB -1.799 17.134 19.000 -0.112 0.000 0.822 146 A HN 0.030 nan 8.150 nan 0.000 0.444 147 V N -0.455 119.397 119.914 -0.104 0.000 2.332 147 V HA -0.245 3.873 4.120 -0.003 0.000 0.248 147 V C 2.496 178.595 176.094 0.009 0.000 1.055 147 V CA 2.018 64.305 62.300 -0.022 0.000 1.038 147 V CB -0.822 31.022 31.823 0.035 0.000 0.651 147 V HN 0.562 nan 8.190 nan 0.000 0.450 148 L N 0.632 121.834 121.223 -0.036 0.000 2.017 148 L HA -0.073 4.266 4.340 -0.003 0.000 0.208 148 L C 2.482 179.355 176.870 0.005 0.000 1.073 148 L CA 2.316 57.173 54.840 0.028 0.000 0.745 148 L CB -1.000 41.051 42.059 -0.013 0.000 0.894 148 L HN 0.237 nan 8.230 nan 0.000 0.432 149 A N -0.551 122.248 122.820 -0.035 0.000 1.877 149 A HA -0.266 4.053 4.320 -0.003 0.000 0.216 149 A C 2.196 179.773 177.584 -0.012 0.000 1.186 149 A CA 1.766 53.787 52.037 -0.027 0.000 0.620 149 A CB -0.795 18.178 19.000 -0.046 0.000 0.822 149 A HN 0.580 nan 8.150 nan 0.000 0.443 150 E N 0.219 120.412 120.200 -0.011 0.000 2.070 150 E HA -0.237 4.112 4.350 -0.003 0.000 0.197 150 E C 2.032 178.638 176.600 0.010 0.000 1.004 150 E CA 1.832 58.231 56.400 -0.002 0.000 0.805 150 E CB -0.278 29.422 29.700 0.000 0.000 0.744 150 E HN 0.415 nan 8.360 nan 0.000 0.451 151 R N 0.282 120.795 120.500 0.023 0.000 2.090 151 R HA 0.104 4.443 4.340 -0.003 0.000 0.228 151 R C 2.309 178.623 176.300 0.024 0.000 1.110 151 R CA 1.204 57.322 56.100 0.030 0.000 0.973 151 R CB -1.192 29.138 30.300 0.050 0.000 0.869 151 R HN 0.375 nan 8.270 nan 0.000 0.440 152 A N 1.555 124.387 122.820 0.020 0.000 1.845 152 A HA -0.051 4.267 4.320 -0.003 0.000 0.215 152 A C 1.707 179.296 177.584 0.008 0.000 1.195 152 A CA 1.801 53.847 52.037 0.014 0.000 0.616 152 A CB -0.913 18.093 19.000 0.010 0.000 0.832 152 A HN 0.223 nan 8.150 nan 0.000 0.443 153 V N -0.418 119.497 119.914 0.002 0.000 2.149 153 V HA 0.564 4.682 4.120 -0.003 0.000 0.245 153 V C 0.660 176.755 176.094 0.002 0.000 1.349 153 V CA 1.279 63.579 62.300 -0.000 0.000 1.289 153 V CB -0.846 30.974 31.823 -0.005 0.000 1.401 153 V HN 0.601 nan 8.190 nan 0.000 0.501 154 K N 1.379 121.782 120.400 0.005 0.000 1.836 154 K HA 0.091 4.410 4.320 -0.003 0.000 0.128 154 K C 0.246 176.851 176.600 0.009 0.000 2.070 154 K CA 0.776 57.067 56.287 0.007 0.000 0.974 154 K CB 0.435 32.940 32.500 0.009 0.000 2.150 154 K HN 0.643 nan 8.250 nan 0.000 0.386 155 T N -0.479 114.081 114.554 0.010 0.000 2.907 155 T HA 0.444 4.792 4.350 -0.003 0.000 0.290 155 T C -0.198 174.507 174.700 0.009 0.000 1.066 155 T CA -0.572 61.535 62.100 0.012 0.000 1.012 155 T CB 1.867 70.744 68.868 0.016 0.000 1.184 155 T HN 0.115 nan 8.240 nan 0.000 0.522 156 K N 0.576 120.982 120.400 0.010 0.000 2.358 156 K HA 0.259 4.577 4.320 -0.003 0.000 0.200 156 K C 0.825 177.430 176.600 0.008 0.000 1.030 156 K CA -0.231 56.060 56.287 0.008 0.000 1.097 156 K CB 0.517 33.021 32.500 0.007 0.000 0.862 156 K HN 0.360 nan 8.250 nan 0.000 0.534 157 R N 1.643 122.150 120.500 0.012 0.000 2.707 157 R HA 0.067 4.405 4.340 -0.003 0.000 0.270 157 R C 0.601 176.908 176.300 0.012 0.000 1.083 157 R CA -0.031 56.078 56.100 0.014 0.000 1.182 157 R CB 0.498 30.810 30.300 0.020 0.000 1.084 157 R HN 0.084 nan 8.270 nan 0.000 0.528 158 S N -0.269 115.438 115.700 0.013 0.000 2.589 158 S HA -0.033 4.435 4.470 -0.003 0.000 0.265 158 S C 1.179 175.788 174.600 0.015 0.000 1.342 158 S CA -0.710 57.495 58.200 0.009 0.000 1.005 158 S CB 1.223 64.428 63.200 0.010 0.000 0.909 158 S HN 0.478 nan 8.310 nan 0.000 0.555 159 V N 1.530 121.451 119.914 0.011 0.000 2.515 159 V HA -0.121 3.997 4.120 -0.003 0.000 0.250 159 V C 2.534 178.645 176.094 0.029 0.000 1.058 159 V CA 2.338 64.648 62.300 0.017 0.000 1.064 159 V CB -0.932 30.898 31.823 0.011 0.000 0.675 159 V HN 1.038 nan 8.190 nan 0.000 0.461 160 K N 0.054 120.476 120.400 0.037 0.000 2.026 160 K HA -0.113 4.205 4.320 -0.003 0.000 0.208 160 K C 2.175 178.810 176.600 0.059 0.000 1.048 160 K CA 1.634 57.958 56.287 0.060 0.000 0.929 160 K CB -0.523 32.021 32.500 0.073 0.000 0.713 160 K HN 0.518 nan 8.250 nan 0.000 0.439 161 A N 1.271 124.120 122.820 0.048 0.000 1.940 161 A HA -0.176 4.142 4.320 -0.003 0.000 0.219 161 A C 2.072 179.683 177.584 0.045 0.000 1.176 161 A CA 1.536 53.601 52.037 0.047 0.000 0.631 161 A CB -0.649 18.373 19.000 0.038 0.000 0.814 161 A HN 0.420 nan 8.150 nan 0.000 0.446 162 L N -1.021 120.224 121.223 0.037 0.000 2.017 162 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 162 L C 2.127 179.015 176.870 0.031 0.000 1.073 162 L CA 1.651 56.512 54.840 0.034 0.000 0.745 162 L CB -0.431 41.646 42.059 0.030 0.000 0.894 162 L HN 0.265 nan 8.230 nan 0.000 0.432 163 L N -0.820 120.414 121.223 0.019 0.000 2.201 163 L HA -0.139 4.199 4.340 -0.003 0.000 0.212 163 L C 2.233 179.131 176.870 0.046 0.000 1.105 163 L CA 1.452 56.281 54.840 -0.018 0.000 0.775 163 L CB -0.767 41.264 42.059 -0.046 0.000 0.913 163 L HN 0.259 nan 8.230 nan 0.000 0.440 164 L N -1.147 120.123 121.223 0.077 0.000 2.395 164 L HA -0.045 4.293 4.340 -0.003 0.000 0.218 164 L C 0.553 177.476 176.870 0.088 0.000 1.130 164 L CA 0.036 54.938 54.840 0.102 0.000 0.826 164 L CB -0.244 41.871 42.059 0.093 0.000 0.941 164 L HN 0.155 nan 8.230 nan 0.000 0.451 165 D N 0.043 120.485 120.400 0.069 0.000 2.346 165 D HA -0.026 4.612 4.640 -0.003 0.000 0.260 165 D C 1.336 177.679 176.300 0.072 0.000 1.252 165 D CA -0.162 53.876 54.000 0.064 0.000 0.895 165 D CB 1.198 42.029 40.800 0.052 0.000 1.097 165 D HN 0.285 nan 8.370 nan 0.000 0.489 166 C N 1.830 121.181 119.300 0.085 0.000 2.410 166 C HA -0.130 4.329 4.460 -0.003 0.000 0.281 166 C C 2.282 177.323 174.990 0.085 0.000 1.318 166 C CA 1.054 60.133 59.018 0.101 0.000 1.776 166 C CB -1.671 26.148 27.740 0.132 0.000 1.942 166 C HN 0.713 nan 8.230 nan 0.000 0.508 167 T N -1.268 113.328 114.554 0.069 0.000 3.055 167 T HA 0.036 4.384 4.350 -0.003 0.000 0.265 167 T C 1.496 176.231 174.700 0.059 0.000 1.111 167 T CA 1.325 63.460 62.100 0.058 0.000 1.118 167 T CB -0.449 68.447 68.868 0.047 0.000 0.909 167 T HN 0.438 nan 8.240 nan 0.000 0.501 168 V N 0.327 120.276 119.914 0.058 0.000 2.379 168 V HA 0.314 4.432 4.120 -0.003 0.000 0.243 168 V C 1.055 177.186 176.094 0.062 0.000 1.035 168 V CA 0.783 63.124 62.300 0.068 0.000 1.035 168 V CB 0.430 32.289 31.823 0.061 0.000 0.673 168 V HN 0.508 nan 8.190 nan 0.000 0.457 169 V N -1.188 118.723 119.914 -0.006 0.000 3.077 169 V HA 0.795 4.913 4.120 -0.003 0.000 0.299 169 V C -1.049 175.038 176.094 -0.013 0.000 1.276 169 V CA -0.380 61.842 62.300 -0.129 0.000 0.993 169 V CB 1.836 33.313 31.823 -0.577 0.000 1.076 169 V HN 0.303 nan 8.190 nan 0.000 0.434 170 A N 3.552 126.378 122.820 0.011 0.000 2.316 170 A HA 0.737 5.055 4.320 -0.003 0.000 0.284 170 A C 1.332 178.978 177.584 0.102 0.000 1.115 170 A CA 0.481 52.567 52.037 0.082 0.000 0.812 170 A CB 0.747 19.798 19.000 0.085 0.000 1.064 170 A HN 2.689 nan 8.150 nan 0.000 0.489 171 G N -0.271 108.580 108.800 0.085 0.000 2.195 171 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.246 171 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.246 171 G C -0.103 174.744 174.900 -0.089 0.000 0.984 171 G CA 0.290 45.379 45.100 -0.018 0.000 0.633 171 G HN 0.660 nan 8.290 nan 0.000 0.525 172 F N 2.416 122.379 119.950 0.022 0.000 2.350 172 F HA 0.598 5.123 4.527 -0.003 0.000 0.365 172 F C 1.233 177.052 175.800 0.033 0.000 1.122 172 F CA 0.061 58.098 58.000 0.062 0.000 1.139 172 F CB 1.224 40.255 39.000 0.052 0.000 1.220 172 F HN 0.239 nan 8.300 nan 0.000 0.499 173 G N 2.028 110.869 108.800 0.069 0.000 2.537 173 G HA2 0.052 4.010 3.960 -0.003 0.000 0.297 173 G HA3 0.052 4.010 3.960 -0.003 0.000 0.297 173 G C 0.814 175.738 174.900 0.041 0.000 1.310 173 G CA -0.526 44.582 45.100 0.013 0.000 1.027 173 G HN 0.498 nan 8.290 nan 0.000 0.505 174 N N -0.796 117.915 118.700 0.018 0.000 2.060 174 N HA -0.163 4.575 4.740 -0.003 0.000 0.195 174 N C 2.242 177.770 175.510 0.030 0.000 1.028 174 N CA 1.566 54.663 53.050 0.078 0.000 0.861 174 N CB -0.235 38.327 38.487 0.125 0.000 1.029 174 N HN 0.508 nan 8.380 nan 0.000 0.428 175 I N -0.881 119.522 120.570 -0.278 0.000 2.113 175 I HA -0.323 3.845 4.170 -0.003 0.000 0.238 175 I C 1.649 177.802 176.117 0.060 0.000 1.070 175 I CA 1.271 62.322 61.300 -0.415 0.000 1.332 175 I CB -0.533 36.999 38.000 -0.779 0.000 1.044 175 I HN 0.261 nan 8.210 nan 0.000 0.402 176 Y N -0.074 120.230 120.300 0.005 0.000 2.352 176 Y HA -0.176 4.372 4.550 -0.002 0.000 0.292 176 Y C 2.623 178.711 175.900 0.313 0.000 1.136 176 Y CA 0.125 58.305 58.100 0.134 0.000 1.227 176 Y CB -0.071 38.378 38.460 -0.019 0.000 0.991 176 Y HN -0.007 nan 8.280 nan 0.000 0.545 177 V N 0.197 120.375 119.914 0.440 0.000 2.270 177 V HA -0.295 3.823 4.120 -0.003 0.000 0.245 177 V C 1.588 177.860 176.094 0.298 0.000 1.043 177 V CA 2.118 64.624 62.300 0.343 0.000 1.014 177 V CB -0.492 31.483 31.823 0.253 0.000 0.645 177 V HN 0.346 nan 8.190 nan 0.000 0.447 178 D N -0.502 120.088 120.400 0.317 0.000 2.144 178 D HA -0.133 4.505 4.640 -0.003 0.000 0.199 178 D C 2.295 178.814 176.300 0.365 0.000 0.984 178 D CA 0.923 55.133 54.000 0.350 0.000 0.834 178 D CB -0.200 40.863 40.800 0.437 0.000 0.955 178 D HN 0.384 nan 8.370 nan 0.000 0.465 179 E N 0.411 120.832 120.200 0.368 0.000 2.051 179 E HA -0.079 4.269 4.350 -0.003 0.000 0.192 179 E C 2.241 179.061 176.600 0.366 0.000 0.991 179 E CA 0.623 57.261 56.400 0.397 0.000 0.799 179 E CB -0.344 29.595 29.700 0.398 0.000 0.748 179 E HN 0.132 nan 8.360 nan 0.000 0.449 180 S N 1.090 116.976 115.700 0.309 0.000 2.370 180 S HA -0.134 4.334 4.470 -0.003 0.000 0.226 180 S C 1.909 176.607 174.600 0.163 0.000 1.033 180 S CA 0.716 59.049 58.200 0.220 0.000 1.011 180 S CB -0.159 63.168 63.200 0.212 0.000 0.852 180 S HN 0.092 nan 8.310 nan 0.000 0.457 181 L N 0.591 121.925 121.223 0.186 0.000 2.046 181 L HA 0.019 4.358 4.340 -0.003 0.000 0.208 181 L C 1.972 178.924 176.870 0.138 0.000 1.077 181 L CA 1.483 56.407 54.840 0.140 0.000 0.747 181 L CB -1.421 40.734 42.059 0.159 0.000 0.896 181 L HN 0.337 nan 8.230 nan 0.000 0.432 182 F N 0.755 120.766 119.950 0.102 0.000 2.102 182 F HA -0.214 4.311 4.527 -0.002 0.000 0.298 182 F C 2.604 178.387 175.800 -0.029 0.000 1.105 182 F CA 1.457 59.497 58.000 0.065 0.000 1.239 182 F CB -0.219 38.841 39.000 0.099 0.000 0.991 182 F HN -0.034 nan 8.300 nan 0.000 0.474 183 R N 0.120 120.574 120.500 -0.076 0.000 2.152 183 R HA -0.035 4.304 4.340 -0.003 0.000 0.232 183 R C 2.137 178.304 176.300 -0.223 0.000 1.117 183 R CA 1.007 56.965 56.100 -0.236 0.000 0.981 183 R CB -0.607 29.684 30.300 -0.016 0.000 0.870 183 R HN 0.387 nan 8.270 nan 0.000 0.451 184 A N 0.013 122.756 122.820 -0.128 0.000 2.218 184 A HA 0.243 4.561 4.320 -0.003 0.000 0.209 184 A C 1.347 178.854 177.584 -0.128 0.000 1.168 184 A CA 0.580 52.559 52.037 -0.096 0.000 0.804 184 A CB 0.027 19.007 19.000 -0.033 0.000 0.834 184 A HN 0.393 nan 8.150 nan 0.000 0.482 185 G N -0.589 108.089 108.800 -0.204 0.000 2.176 185 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.252 185 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.252 185 G C -0.052 174.797 174.900 -0.085 0.000 1.024 185 G CA 0.478 45.466 45.100 -0.187 0.000 0.755 185 G HN 0.505 nan 8.290 nan 0.000 0.507 186 I N 0.464 121.007 120.570 -0.046 0.000 2.378 186 I HA 0.384 4.553 4.170 -0.003 0.000 0.291 186 I C 0.891 177.012 176.117 0.008 0.000 0.992 186 I CA -1.074 60.217 61.300 -0.016 0.000 1.154 186 I CB 1.540 39.535 38.000 -0.009 0.000 1.315 186 I HN -0.065 nan 8.210 nan 0.000 0.448 187 L N 8.410 129.621 121.223 -0.021 0.000 2.455 187 L HA 0.114 4.453 4.340 -0.003 0.000 0.272 187 L C -0.997 175.835 176.870 -0.064 0.000 1.174 187 L CA -1.056 53.739 54.840 -0.074 0.000 0.869 187 L CB 0.557 42.533 42.059 -0.138 0.000 1.130 187 L HN 0.439 nan 8.230 nan 0.000 0.474 188 P HA -0.112 nan 4.420 nan 0.000 0.220 188 P C 1.103 178.379 177.300 -0.039 0.000 1.148 188 P CA 1.106 64.199 63.100 -0.011 0.000 0.803 188 P CB 0.233 31.962 31.700 0.048 0.000 0.782 189 G N -0.231 108.508 108.800 -0.101 0.000 2.920 189 G HA2 -0.045 3.914 3.960 -0.003 0.000 0.208 189 G HA3 -0.045 3.914 3.960 -0.003 0.000 0.208 189 G C 0.841 175.708 174.900 -0.055 0.000 1.159 189 G CA -0.265 44.789 45.100 -0.076 0.000 0.784 189 G HN 0.141 nan 8.290 nan 0.000 0.535 190 R N 0.848 121.317 120.500 -0.051 0.000 2.537 190 R HA 0.149 4.487 4.340 -0.003 0.000 0.280 190 R C -2.595 173.694 176.300 -0.018 0.000 1.058 190 R CA -1.553 54.526 56.100 -0.035 0.000 1.057 190 R CB 0.297 30.579 30.300 -0.030 0.000 0.973 190 R HN 0.040 nan 8.270 nan 0.000 0.438 191 P HA -0.002 nan 4.420 nan 0.000 0.268 191 P C 0.182 177.480 177.300 -0.004 0.000 1.204 191 P CA 0.267 63.363 63.100 -0.007 0.000 0.768 191 P CB 0.733 32.429 31.700 -0.007 0.000 0.842 192 A N 4.477 127.298 122.820 0.002 0.000 1.917 192 A HA -0.232 4.087 4.320 -0.003 0.000 0.219 192 A C 2.084 179.669 177.584 0.001 0.000 1.182 192 A CA 2.327 54.367 52.037 0.005 0.000 0.633 192 A CB -1.629 17.378 19.000 0.011 0.000 0.819 192 A HN 0.548 nan 8.150 nan 0.000 0.448 193 A N 0.084 122.904 122.820 0.001 0.000 2.067 193 A HA -0.002 4.316 4.320 -0.003 0.000 0.219 193 A C 2.347 179.928 177.584 -0.005 0.000 1.158 193 A CA 1.895 53.931 52.037 -0.002 0.000 0.661 193 A CB -0.831 18.169 19.000 -0.001 0.000 0.801 193 A HN 1.072 nan 8.150 nan 0.000 0.452 194 S N -0.353 115.343 115.700 -0.006 0.000 2.507 194 S HA 0.115 4.584 4.470 -0.003 0.000 0.235 194 S C 0.639 175.232 174.600 -0.011 0.000 0.988 194 S CA -0.081 58.113 58.200 -0.009 0.000 0.944 194 S CB -0.707 62.486 63.200 -0.011 0.000 0.762 194 S HN 0.400 nan 8.310 nan 0.000 0.526 195 L N 3.475 124.692 121.223 -0.010 0.000 2.410 195 L HA 0.232 4.570 4.340 -0.003 0.000 0.273 195 L C 1.011 177.873 176.870 -0.014 0.000 1.152 195 L CA -0.464 54.369 54.840 -0.012 0.000 0.855 195 L CB 0.528 42.582 42.059 -0.009 0.000 1.129 195 L HN 0.394 nan 8.230 nan 0.000 0.463 196 S N 1.358 117.048 115.700 -0.016 0.000 2.624 196 S HA 0.050 4.519 4.470 -0.003 0.000 0.263 196 S C 1.224 175.812 174.600 -0.021 0.000 1.287 196 S CA -0.052 58.137 58.200 -0.018 0.000 0.990 196 S CB 1.602 64.791 63.200 -0.018 0.000 0.950 196 S HN 0.659 nan 8.310 nan 0.000 0.561 197 S N 0.716 116.402 115.700 -0.024 0.000 2.359 197 S HA -0.202 4.267 4.470 -0.003 0.000 0.224 197 S C 1.867 176.448 174.600 -0.031 0.000 1.035 197 S CA 1.823 60.005 58.200 -0.030 0.000 1.018 197 S CB -0.804 62.378 63.200 -0.030 0.000 0.876 197 S HN 0.822 nan 8.310 nan 0.000 0.448 198 K N 0.440 120.823 120.400 -0.027 0.000 2.152 198 K HA -0.130 4.188 4.320 -0.003 0.000 0.206 198 K C 2.006 178.591 176.600 -0.025 0.000 1.048 198 K CA 1.677 57.948 56.287 -0.026 0.000 0.933 198 K CB -0.200 32.286 32.500 -0.024 0.000 0.721 198 K HN 0.523 nan 8.250 nan 0.000 0.447 199 E N 0.405 120.591 120.200 -0.023 0.000 2.072 199 E HA -0.147 4.202 4.350 -0.003 0.000 0.191 199 E C 2.051 178.642 176.600 -0.015 0.000 0.985 199 E CA 0.842 57.230 56.400 -0.020 0.000 0.801 199 E CB 0.036 29.724 29.700 -0.019 0.000 0.750 199 E HN 0.270 nan 8.360 nan 0.000 0.452 200 I N 1.335 121.894 120.570 -0.018 0.000 2.127 200 I HA -0.253 3.915 4.170 -0.003 0.000 0.241 200 I C 2.521 178.630 176.117 -0.013 0.000 1.075 200 I CA 1.434 62.724 61.300 -0.017 0.000 1.334 200 I CB -1.001 36.978 38.000 -0.033 0.000 1.040 200 I HN 0.126 nan 8.210 nan 0.000 0.405 201 E N 1.320 121.502 120.200 -0.029 0.000 2.058 201 E HA -0.282 4.066 4.350 -0.003 0.000 0.194 201 E C 2.285 178.895 176.600 0.018 0.000 0.997 201 E CA 1.695 58.079 56.400 -0.026 0.000 0.801 201 E CB -0.192 29.484 29.700 -0.040 0.000 0.746 201 E HN 0.201 nan 8.360 nan 0.000 0.450 202 R N -0.135 120.367 120.500 0.002 0.000 2.081 202 R HA -0.072 4.266 4.340 -0.003 0.000 0.235 202 R C 2.213 178.519 176.300 0.011 0.000 1.131 202 R CA 1.376 57.476 56.100 0.001 0.000 0.960 202 R CB -0.939 29.349 30.300 -0.020 0.000 0.856 202 R HN 0.371 nan 8.270 nan 0.000 0.436 203 L N 0.495 121.727 121.223 0.015 0.000 2.056 203 L HA -0.153 4.185 4.340 -0.003 0.000 0.207 203 L C 2.363 179.255 176.870 0.037 0.000 1.078 203 L CA 2.228 57.080 54.840 0.019 0.000 0.749 203 L CB -1.006 41.064 42.059 0.018 0.000 0.901 203 L HN 0.460 nan 8.230 nan 0.000 0.433 204 H N -0.282 118.761 119.070 -0.045 0.000 2.352 204 H HA -0.238 4.317 4.556 -0.002 0.000 0.299 204 H C 2.062 177.390 175.328 0.001 0.000 1.097 204 H CA 2.143 58.146 56.048 -0.076 0.000 1.311 204 H CB 0.144 29.758 29.762 -0.247 0.000 1.377 204 H HN 0.621 nan 8.280 nan 0.000 0.504 205 E N -0.026 120.186 120.200 0.021 0.000 2.051 205 E HA -0.150 4.198 4.350 -0.003 0.000 0.192 205 E C 2.071 178.656 176.600 -0.026 0.000 0.991 205 E CA 1.089 57.487 56.400 -0.002 0.000 0.799 205 E CB 0.198 29.924 29.700 0.043 0.000 0.748 205 E HN 0.477 nan 8.360 nan 0.000 0.449 206 E N 0.101 120.298 120.200 -0.004 0.000 2.204 206 E HA -0.155 4.194 4.350 -0.003 0.000 0.194 206 E C 2.079 178.709 176.600 0.049 0.000 0.989 206 E CA 0.835 57.246 56.400 0.017 0.000 0.824 206 E CB -0.167 29.543 29.700 0.017 0.000 0.756 206 E HN 0.467 nan 8.360 nan 0.000 0.477 207 M N 0.134 119.761 119.600 0.044 0.000 2.086 207 M HA -0.137 4.341 4.480 -0.003 0.000 0.261 207 M C 2.410 178.844 176.300 0.224 0.000 1.067 207 M CA 1.113 56.499 55.300 0.143 0.000 1.116 207 M CB -0.266 32.308 32.600 -0.044 0.000 1.348 207 M HN -0.063 nan 8.290 nan 0.000 0.407 208 V N 0.394 120.349 119.914 0.068 0.000 2.343 208 V HA -0.255 3.863 4.120 -0.003 0.000 0.247 208 V C 2.608 178.710 176.094 0.013 0.000 1.051 208 V CA 2.029 64.356 62.300 0.045 0.000 1.036 208 V CB -1.193 30.595 31.823 -0.059 0.000 0.654 208 V HN 0.520 nan 8.190 nan 0.000 0.451 209 A N -0.373 122.447 122.820 -0.001 0.000 1.898 209 A HA -0.207 4.111 4.320 -0.003 0.000 0.216 209 A C 2.390 179.939 177.584 -0.057 0.000 1.181 209 A CA 2.386 54.413 52.037 -0.017 0.000 0.620 209 A CB -0.960 18.040 19.000 0.001 0.000 0.819 209 A HN 0.491 nan 8.150 nan 0.000 0.442 210 T N 0.175 114.699 114.554 -0.051 0.000 2.833 210 T HA -0.068 4.281 4.350 -0.003 0.000 0.269 210 T C 1.738 176.182 174.700 -0.425 0.000 1.054 210 T CA 1.240 63.235 62.100 -0.175 0.000 1.135 210 T CB -0.180 68.644 68.868 -0.074 0.000 0.869 210 T HN 0.275 nan 8.240 nan 0.000 0.466 211 I N 1.118 121.510 120.570 -0.296 0.000 2.277 211 I HA 0.041 4.209 4.170 -0.003 0.000 0.243 211 I C 2.824 178.816 176.117 -0.208 0.000 1.094 211 I CA 1.175 62.261 61.300 -0.356 0.000 1.393 211 I CB -1.533 36.341 38.000 -0.210 0.000 1.078 211 I HN 0.286 nan 8.210 nan 0.000 0.417 212 G N 0.419 109.150 108.800 -0.115 0.000 2.404 212 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.215 212 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.215 212 G C 1.505 176.353 174.900 -0.087 0.000 1.174 212 G CA 0.373 45.429 45.100 -0.073 0.000 0.780 212 G HN 0.409 nan 8.290 nan 0.000 0.537 213 E N 0.671 120.808 120.200 -0.105 0.000 2.130 213 E HA -0.158 4.190 4.350 -0.003 0.000 0.196 213 E C 2.910 179.425 176.600 -0.141 0.000 0.998 213 E CA 0.726 57.060 56.400 -0.110 0.000 0.806 213 E CB -0.232 29.397 29.700 -0.118 0.000 0.738 213 E HN 0.409 nan 8.360 nan 0.000 0.459 214 A N 0.951 123.660 122.820 -0.185 0.000 1.903 214 A HA -0.125 4.193 4.320 -0.003 0.000 0.219 214 A C 1.190 178.739 177.584 -0.057 0.000 1.191 214 A CA 1.266 53.219 52.037 -0.141 0.000 0.638 214 A CB 0.097 19.036 19.000 -0.101 0.000 0.823 214 A HN 0.113 nan 8.150 nan 0.000 0.451 215 V N -0.800 119.085 119.914 -0.049 0.000 2.891 215 V HA 0.310 4.428 4.120 -0.003 0.000 0.304 215 V C -0.499 175.580 176.094 -0.025 0.000 1.171 215 V CA -0.978 61.309 62.300 -0.022 0.000 0.943 215 V CB 1.715 33.536 31.823 -0.002 0.000 1.037 215 V HN 0.518 nan 8.190 nan 0.000 0.427 237 H N -0.571 118.343 119.070 -0.260 0.000 4.036 237 H HA 0.312 4.867 4.556 -0.003 0.000 0.272 237 H C 0.889 175.871 175.328 -0.577 0.000 0.657 237 H CA 1.614 57.488 56.048 -0.290 0.000 0.775 237 H CB -2.125 27.518 29.762 -0.199 0.000 1.255 237 H HN 2.969 nan 8.280 nan 0.000 0.307 238 H N -1.680 117.325 119.070 -0.108 0.000 2.921 238 H HA -0.114 4.441 4.556 -0.003 0.000 0.281 238 H C -0.311 174.878 175.328 -0.232 0.000 1.165 238 H CA 1.494 57.440 56.048 -0.170 0.000 1.151 238 H CB -2.254 27.454 29.762 -0.090 0.000 1.311 238 H HN 1.184 nan 8.280 nan 0.000 0.361 239 L N 0.312 121.408 121.223 -0.213 0.000 2.309 239 L HA 0.293 4.632 4.340 -0.003 0.000 0.282 239 L C 0.848 177.567 176.870 -0.251 0.000 1.036 239 L CA -0.868 53.898 54.840 -0.123 0.000 0.806 239 L CB 0.752 42.768 42.059 -0.072 0.000 1.220 239 L HN 0.116 nan 8.230 nan 0.000 0.429 240 Y N 1.592 121.850 120.300 -0.070 0.000 2.301 240 Y HA -0.074 4.474 4.550 -0.003 0.000 0.295 240 Y C 1.820 177.476 175.900 -0.407 0.000 1.119 240 Y CA 1.086 58.994 58.100 -0.319 0.000 1.162 240 Y CB 0.394 38.488 38.460 -0.610 0.000 1.046 240 Y HN 0.519 nan 8.280 nan 0.000 0.538 241 V N -5.037 114.820 119.914 -0.094 0.000 3.165 241 V HA 0.176 4.295 4.120 -0.003 0.000 0.231 241 V C 0.146 176.190 176.094 -0.085 0.000 1.365 241 V CA -0.379 61.871 62.300 -0.082 0.000 1.286 241 V CB -0.943 30.880 31.823 0.000 0.000 1.081 241 V HN 0.064 nan 8.190 nan 0.000 0.477 242 Y N 3.950 124.141 120.300 -0.181 0.000 2.802 242 Y HA 0.395 4.943 4.550 -0.003 0.000 0.333 242 Y C 1.486 177.087 175.900 -0.499 0.000 1.244 242 Y CA 1.489 59.288 58.100 -0.502 0.000 1.558 242 Y CB 0.126 38.425 38.460 -0.268 0.000 1.233 242 Y HN 0.732 nan 8.280 nan 0.000 0.547 243 G N 5.171 113.076 108.800 -1.490 0.000 2.175 243 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.265 243 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.265 243 G C 0.981 175.723 174.900 -0.263 0.000 0.979 243 G CA 0.591 45.282 45.100 -0.682 0.000 0.663 243 G HN 0.718 nan 8.290 nan 0.000 0.533 244 R N 0.465 120.847 120.500 -0.197 0.000 2.466 244 R HA 0.117 4.456 4.340 -0.003 0.000 0.279 244 R C 1.146 177.405 176.300 -0.068 0.000 0.976 244 R CA 0.133 56.167 56.100 -0.110 0.000 1.081 244 R CB 0.208 30.442 30.300 -0.110 0.000 1.215 244 R HN 0.744 nan 8.270 nan 0.000 0.546 245 Q N 0.520 120.302 119.800 -0.031 0.000 2.304 245 Q HA -0.018 4.320 4.340 -0.003 0.000 0.301 245 Q C 0.670 176.636 176.000 -0.058 0.000 1.063 245 Q CA 1.397 57.171 55.803 -0.047 0.000 0.947 245 Q CB 0.545 29.257 28.738 -0.043 0.000 1.201 245 Q HN 0.362 nan 8.270 nan 0.000 0.389 246 G N 2.858 111.619 108.800 -0.064 0.000 2.205 246 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.261 246 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.261 246 G C -0.214 174.660 174.900 -0.043 0.000 0.980 246 G CA 0.307 45.377 45.100 -0.050 0.000 0.632 246 G HN 0.685 nan 8.290 nan 0.000 0.533 247 N N 1.777 120.448 118.700 -0.048 0.000 2.466 247 N HA 0.604 5.342 4.740 -0.003 0.000 0.294 247 N C -2.398 173.091 175.510 -0.035 0.000 1.129 247 N CA -1.445 51.580 53.050 -0.041 0.000 0.931 247 N CB 1.822 40.280 38.487 -0.048 0.000 1.193 247 N HN 0.084 nan 8.380 nan 0.000 0.500 248 P HA -0.012 nan 4.420 nan 0.000 0.268 248 P C -0.133 177.166 177.300 -0.002 0.000 1.205 248 P CA -0.296 62.801 63.100 -0.006 0.000 0.771 248 P CB 0.447 32.150 31.700 0.005 0.000 0.858 249 C N 4.617 123.928 119.300 0.018 0.000 2.653 249 C HA 0.088 4.547 4.460 -0.003 0.000 0.421 249 C C 1.957 176.994 174.990 0.079 0.000 1.334 249 C CA -0.052 58.987 59.018 0.037 0.000 1.885 249 C CB -1.074 26.730 27.740 0.108 0.000 2.645 249 C HN 0.570 nan 8.230 nan 0.000 0.601 250 K N 2.816 123.278 120.400 0.103 0.000 2.439 250 K HA -0.009 4.310 4.320 -0.003 0.000 0.197 250 K C 2.057 178.782 176.600 0.208 0.000 1.041 250 K CA 0.995 57.371 56.287 0.149 0.000 0.970 250 K CB 0.109 32.707 32.500 0.163 0.000 0.773 250 K HN 0.656 nan 8.250 nan 0.000 0.479 251 R N -0.463 120.191 120.500 0.255 0.000 2.195 251 R HA 0.055 4.393 4.340 -0.003 0.000 0.197 251 R C 2.041 178.430 176.300 0.147 0.000 0.990 251 R CA 1.138 57.372 56.100 0.223 0.000 1.048 251 R CB 0.492 30.959 30.300 0.279 0.000 0.997 251 R HN 0.351 nan 8.270 nan 0.000 0.502 252 C N -3.277 116.110 119.300 0.145 0.000 3.724 252 C HA 0.510 4.968 4.460 -0.003 0.000 0.327 252 C C 1.403 176.439 174.990 0.077 0.000 1.490 252 C CA 0.206 59.283 59.018 0.099 0.000 1.825 252 C CB 0.685 28.484 27.740 0.098 0.000 2.613 252 C HN 0.583 nan 8.230 nan 0.000 0.692 253 G N 1.346 110.191 108.800 0.076 0.000 2.225 253 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.254 253 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.254 253 G C 0.084 175.008 174.900 0.040 0.000 0.988 253 G CA 0.567 45.697 45.100 0.050 0.000 0.625 253 G HN 0.694 nan 8.290 nan 0.000 0.527 254 T N 3.610 118.195 114.554 0.052 0.000 2.916 254 T HA 0.451 4.800 4.350 -0.003 0.000 0.303 254 T C -2.097 172.615 174.700 0.019 0.000 1.025 254 T CA -0.256 61.868 62.100 0.040 0.000 1.142 254 T CB 1.381 70.283 68.868 0.058 0.000 0.947 254 T HN 0.116 nan 8.240 nan 0.000 0.544 255 P HA 0.092 nan 4.420 nan 0.000 0.264 255 P C -0.098 177.168 177.300 -0.057 0.000 1.193 255 P CA -0.380 62.705 63.100 -0.026 0.000 0.763 255 P CB 0.245 31.928 31.700 -0.028 0.000 0.810 256 I N 3.354 123.879 120.570 -0.076 0.000 2.634 256 I HA 0.092 4.260 4.170 -0.003 0.000 0.284 256 I C 1.105 177.105 176.117 -0.196 0.000 1.124 256 I CA 0.337 61.558 61.300 -0.131 0.000 1.417 256 I CB -0.312 37.625 38.000 -0.104 0.000 1.396 256 I HN 0.422 nan 8.210 nan 0.000 0.571 257 E N 4.461 124.430 120.200 -0.386 0.000 2.263 257 E HA 0.508 4.856 4.350 -0.003 0.000 0.264 257 E C -0.686 175.649 176.600 -0.442 0.000 0.923 257 E CA -0.966 55.186 56.400 -0.413 0.000 0.802 257 E CB 2.620 32.034 29.700 -0.477 0.000 1.228 257 E HN 0.365 nan 8.360 nan 0.000 0.417 258 K N 0.918 121.166 120.400 -0.253 0.000 2.378 258 K HA 0.494 4.813 4.320 -0.003 0.000 0.252 258 K C -1.214 175.335 176.600 -0.086 0.000 0.931 258 K CA -0.285 55.862 56.287 -0.233 0.000 0.794 258 K CB 2.177 34.508 32.500 -0.281 0.000 1.181 258 K HN 0.482 nan 8.250 nan 0.000 0.425 259 T N 1.080 115.622 114.554 -0.019 0.000 2.681 259 T HA 0.462 4.810 4.350 -0.003 0.000 0.296 259 T C -1.645 173.054 174.700 -0.000 0.000 1.157 259 T CA -0.527 61.597 62.100 0.040 0.000 1.025 259 T CB 1.393 70.356 68.868 0.158 0.000 1.441 259 T HN 0.220 nan 8.240 nan 0.000 0.504 260 V N 2.281 122.204 119.914 0.015 0.000 2.384 260 V HA 0.719 4.837 4.120 -0.003 0.000 0.287 260 V C -0.619 175.488 176.094 0.022 0.000 1.020 260 V CA -0.451 61.857 62.300 0.013 0.000 0.850 260 V CB 1.186 33.015 31.823 0.010 0.000 0.987 260 V HN 0.666 nan 8.190 nan 0.000 0.436 261 V N 3.453 123.386 119.914 0.031 0.000 2.760 261 V HA 0.722 4.840 4.120 -0.003 0.000 0.309 261 V C 0.538 176.657 176.094 0.042 0.000 1.077 261 V CA -0.156 62.162 62.300 0.030 0.000 0.910 261 V CB 1.669 33.508 31.823 0.028 0.000 1.008 261 V HN 1.248 nan 8.190 nan 0.000 0.424 262 A N 3.442 126.282 122.820 0.035 0.000 2.783 262 A HA 0.005 4.323 4.320 -0.003 0.000 0.292 262 A C 1.762 179.373 177.584 0.045 0.000 1.495 262 A CA 1.516 53.577 52.037 0.040 0.000 0.787 262 A CB -1.612 17.418 19.000 0.050 0.000 1.017 262 A HN 2.801 nan 8.150 nan 0.000 0.516 263 G N -2.664 106.160 108.800 0.039 0.000 2.166 263 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.260 263 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.260 263 G C 0.126 175.055 174.900 0.048 0.000 0.986 263 G CA 1.058 46.182 45.100 0.039 0.000 0.683 263 G HN 1.269 nan 8.290 nan 0.000 0.527 264 R N -0.137 120.398 120.500 0.057 0.000 2.854 264 R HA 0.643 4.981 4.340 -0.003 0.000 0.271 264 R C 0.648 176.987 176.300 0.065 0.000 0.996 264 R CA -0.363 55.782 56.100 0.076 0.000 0.961 264 R CB 0.758 31.122 30.300 0.107 0.000 1.182 264 R HN 0.459 nan 8.270 nan 0.000 0.479 265 G N 0.586 109.429 108.800 0.071 0.000 2.380 265 G HA2 0.269 4.228 3.960 -0.003 0.000 0.242 265 G HA3 0.269 4.228 3.960 -0.003 0.000 0.242 265 G C -0.684 174.211 174.900 -0.008 0.000 1.298 265 G CA 0.321 45.416 45.100 -0.009 0.000 0.878 265 G HN 0.344 nan 8.290 nan 0.000 0.542 266 T N 2.021 116.471 114.554 -0.173 0.000 2.928 266 T HA 0.436 4.785 4.350 -0.003 0.000 0.296 266 T C -1.006 173.604 174.700 -0.150 0.000 1.000 266 T CA -0.509 61.584 62.100 -0.013 0.000 0.989 266 T CB 1.260 70.193 68.868 0.109 0.000 1.005 266 T HN 0.628 nan 8.240 nan 0.000 0.442 267 H N 2.207 121.394 119.070 0.195 0.000 2.469 267 H HA 0.702 5.256 4.556 -0.003 0.000 0.342 267 H C -0.633 174.842 175.328 0.246 0.000 1.115 267 H CA -0.762 55.351 56.048 0.108 0.000 1.204 267 H CB 0.985 30.741 29.762 -0.010 0.000 1.492 267 H HN 0.789 nan 8.280 nan 0.000 0.499 268 Y N -1.304 119.099 120.300 0.173 0.000 2.677 268 Y HA 0.439 4.987 4.550 -0.003 0.000 0.334 268 Y C -1.411 174.592 175.900 0.171 0.000 1.196 268 Y CA -1.622 56.594 58.100 0.195 0.000 1.059 268 Y CB 0.558 39.115 38.460 0.162 0.000 1.315 268 Y HN 0.842 nan 8.280 nan 0.000 0.455 269 C N 5.240 124.754 119.300 0.356 0.000 2.255 269 C HA 0.504 4.963 4.460 -0.003 0.000 0.326 269 C C -1.113 174.082 174.990 0.343 0.000 1.258 269 C CA -2.085 57.086 59.018 0.254 0.000 1.676 269 C CB 0.569 28.551 27.740 0.405 0.000 2.314 269 C HN 0.737 nan 8.230 nan 0.000 0.509 270 P HA -0.111 nan 4.420 nan 0.000 0.230 270 P C 1.203 178.608 177.300 0.174 0.000 1.158 270 P CA 1.119 64.397 63.100 0.298 0.000 0.769 270 P CB 0.078 31.924 31.700 0.244 0.000 0.807 271 R N -0.661 119.926 120.500 0.145 0.000 2.103 271 R HA 0.071 4.409 4.340 -0.003 0.000 0.212 271 R C 2.052 178.399 176.300 0.079 0.000 1.107 271 R CA 0.822 56.980 56.100 0.097 0.000 1.025 271 R CB -0.616 29.733 30.300 0.082 0.000 0.929 271 R HN 0.041 nan 8.270 nan 0.000 0.456 272 C N 1.038 120.401 119.300 0.104 0.000 2.446 272 C HA 0.068 4.527 4.460 -0.003 0.000 0.279 272 C C 0.704 175.664 174.990 -0.049 0.000 1.366 272 C CA 0.302 59.322 59.018 0.004 0.000 1.763 272 C CB -0.604 27.116 27.740 -0.034 0.000 1.929 272 C HN 0.486 nan 8.230 nan 0.000 0.509 273 Q N 0.011 119.842 119.800 0.052 0.000 2.282 273 Q HA 0.595 4.933 4.340 -0.003 0.000 0.260 273 Q C -0.247 175.772 176.000 0.032 0.000 0.964 273 Q CA -0.023 55.800 55.803 0.034 0.000 0.880 273 Q CB 1.589 30.402 28.738 0.124 0.000 1.286 273 Q HN 0.508 nan 8.270 nan 0.000 0.445 274 R N 0.000 120.497 120.500 -0.005 0.000 2.786 274 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 274 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 274 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535