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 1nr5_1_A DATA FIRST_RESID 3 DATA SEQUENCE NPTKISILGR ESIIADFGLW RNYVAKDLIS DCSSTTYVLV TDTNIGSIYT DATA SEQUENCE PSFEEAFRKR AAEITPSPRL LIYNRPPGEV SKSRQTKADI EDWMLSQNPP DATA SEQUENCE CGRDTVVIAL GGGVIGDLTG FVASTYMRGV RYVQVPTTLL AMVDSSIGGK DATA SEQUENCE TAIDTPLGKN LIGAIWQPTK IYIDLEFLET LPVREFINGM AEVIKTAAIS DATA SEQUENCE SEEEFTALEE NAETILKAVR REVTPGEHRF EGTEEILKAR ILASARHKAY DATA SEQUENCE VVSADEREGG LRNLLNWGHS IGHAIEAILT PQILHGECVA IGMVKEAELA DATA SEQUENCE RHLGILKGVA VSRIVKCLAA YGLPTSLKDA RIRKLTAGKH CSVDQLMFNM DATA SEQUENCE ALDKKNDGPK KKIVLLSAIG TPYETRASVV ANEDIRVVLA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.526 175.510 0.026 0.000 1.280 3 N CA 0.000 53.075 53.050 0.041 0.000 0.885 3 N CB 0.000 38.518 38.487 0.051 0.000 1.341 4 P HA 0.303 nan 4.420 nan 0.000 0.287 4 P C -1.125 176.162 177.300 -0.023 0.000 1.307 4 P CA 0.342 63.422 63.100 -0.033 0.000 0.777 4 P CB 1.300 32.961 31.700 -0.065 0.000 0.883 5 T N 4.068 118.604 114.554 -0.030 0.000 2.832 5 T HA 0.257 4.600 4.350 -0.011 0.000 0.296 5 T C 0.112 174.793 174.700 -0.032 0.000 0.968 5 T CA -0.303 61.783 62.100 -0.023 0.000 1.107 5 T CB 0.388 69.242 68.868 -0.024 0.000 0.916 5 T HN 0.206 nan 8.240 nan 0.000 0.517 6 K N 3.045 123.432 120.400 -0.021 0.000 2.270 6 K HA 0.643 4.957 4.320 -0.011 0.000 0.255 6 K C -0.708 175.878 176.600 -0.024 0.000 0.936 6 K CA -0.615 55.657 56.287 -0.024 0.000 0.809 6 K CB 1.852 34.346 32.500 -0.010 0.000 1.131 6 K HN 0.488 nan 8.250 nan 0.000 0.427 7 I N 1.179 121.729 120.570 -0.034 0.000 2.545 7 I HA 0.240 4.403 4.170 -0.011 0.000 0.292 7 I C -0.334 175.762 176.117 -0.035 0.000 1.040 7 I CA -0.784 60.499 61.300 -0.029 0.000 1.068 7 I CB 2.280 40.261 38.000 -0.031 0.000 1.251 7 I HN 0.471 nan 8.210 nan 0.000 0.424 8 S N 5.936 121.621 115.700 -0.025 0.000 2.585 8 S HA 0.674 5.137 4.470 -0.011 0.000 0.277 8 S C -0.514 174.066 174.600 -0.034 0.000 1.241 8 S CA -0.465 57.717 58.200 -0.030 0.000 1.041 8 S CB 1.409 64.598 63.200 -0.018 0.000 0.987 8 S HN 0.499 nan 8.310 nan 0.000 0.512 9 I N 2.942 123.482 120.570 -0.049 0.000 2.644 9 I HA 0.322 4.485 4.170 -0.011 0.000 0.291 9 I C -0.954 175.123 176.117 -0.066 0.000 1.180 9 I CA -0.910 60.356 61.300 -0.058 0.000 1.040 9 I CB 0.898 38.856 38.000 -0.071 0.000 1.255 9 I HN 0.728 nan 8.210 nan 0.000 0.422 10 L N 7.943 129.127 121.223 -0.064 0.000 3.660 10 L HA -0.236 4.097 4.340 -0.011 0.000 0.440 10 L C 1.058 177.894 176.870 -0.056 0.000 1.262 10 L CA 0.854 55.655 54.840 -0.066 0.000 0.837 10 L CB -1.844 40.168 42.059 -0.078 0.000 1.689 10 L HN 1.154 nan 8.230 nan 0.000 0.890 11 G N -0.562 108.212 108.800 -0.043 0.000 2.155 11 G HA2 -0.343 3.611 3.960 -0.011 0.000 0.257 11 G HA3 -0.343 3.611 3.960 -0.011 0.000 0.257 11 G C 0.195 175.073 174.900 -0.038 0.000 0.983 11 G CA 0.761 45.840 45.100 -0.035 0.000 0.676 11 G HN 0.577 nan 8.290 nan 0.000 0.528 12 R N -0.132 120.340 120.500 -0.047 0.000 2.686 12 R HA 0.557 4.890 4.340 -0.011 0.000 0.283 12 R C -0.401 175.868 176.300 -0.051 0.000 0.978 12 R CA -0.727 55.343 56.100 -0.050 0.000 0.897 12 R CB 1.082 31.342 30.300 -0.067 0.000 1.192 12 R HN 0.161 nan 8.270 nan 0.000 0.457 13 E N 1.618 121.794 120.200 -0.040 0.000 1.892 13 E HA 0.063 4.406 4.350 -0.011 0.000 0.271 13 E C -0.164 176.402 176.600 -0.056 0.000 1.146 13 E CA -0.079 56.298 56.400 -0.038 0.000 1.096 13 E CB 0.248 29.938 29.700 -0.017 0.000 1.155 13 E HN 0.679 nan 8.360 nan 0.000 0.458 14 S N 2.310 117.959 115.700 -0.086 0.000 2.511 14 S HA 0.193 4.656 4.470 -0.011 0.000 0.214 14 S C 0.719 175.217 174.600 -0.170 0.000 0.997 14 S CA -0.351 57.771 58.200 -0.130 0.000 0.908 14 S CB 0.239 63.348 63.200 -0.152 0.000 0.803 14 S HN 0.286 nan 8.310 nan 0.000 0.504 15 I N 2.271 122.765 120.570 -0.128 0.000 2.315 15 I HA 0.417 4.580 4.170 -0.011 0.000 0.291 15 I C -1.175 174.879 176.117 -0.104 0.000 1.006 15 I CA -0.794 60.428 61.300 -0.130 0.000 1.265 15 I CB 1.257 39.200 38.000 -0.096 0.000 1.387 15 I HN 0.092 nan 8.210 nan 0.000 0.475 16 I N 6.331 126.833 120.570 -0.115 0.000 2.418 16 I HA 0.577 4.740 4.170 -0.011 0.000 0.287 16 I C -0.057 176.023 176.117 -0.063 0.000 1.008 16 I CA -0.111 61.143 61.300 -0.077 0.000 1.104 16 I CB 1.877 39.850 38.000 -0.045 0.000 1.264 16 I HN 0.582 nan 8.210 nan 0.000 0.438 17 A N 4.254 127.026 122.820 -0.079 0.000 2.374 17 A HA 0.906 5.219 4.320 -0.011 0.000 0.305 17 A C -1.096 176.424 177.584 -0.107 0.000 1.053 17 A CA -0.264 51.719 52.037 -0.089 0.000 0.726 17 A CB 1.469 20.416 19.000 -0.088 0.000 1.229 17 A HN 0.613 nan 8.150 nan 0.000 0.431 18 D N 0.129 120.446 120.400 -0.139 0.000 2.890 18 D HA 0.340 4.973 4.640 -0.011 0.000 0.306 18 D C -1.764 174.430 176.300 -0.176 0.000 1.280 18 D CA -0.379 53.552 54.000 -0.116 0.000 0.742 18 D CB 0.418 41.180 40.800 -0.063 0.000 1.266 18 D HN 0.222 nan 8.370 nan 0.000 0.433 19 F N 0.887 120.823 119.950 -0.024 0.000 2.404 19 F HA 0.500 5.021 4.527 -0.011 0.000 0.345 19 F C 1.716 177.502 175.800 -0.023 0.000 1.110 19 F CA 1.127 59.111 58.000 -0.026 0.000 1.130 19 F CB 1.679 40.663 39.000 -0.026 0.000 1.129 19 F HN 0.576 nan 8.300 nan 0.000 0.500 20 G N 3.093 111.976 108.800 0.137 0.000 2.141 20 G HA2 -0.286 3.667 3.960 -0.011 0.000 0.242 20 G HA3 -0.286 3.667 3.960 -0.011 0.000 0.242 20 G C 1.052 176.017 174.900 0.107 0.000 0.982 20 G CA 0.300 45.462 45.100 0.104 0.000 0.662 20 G HN 0.668 nan 8.290 nan 0.000 0.527 21 L N -1.064 120.208 121.223 0.081 0.000 2.079 21 L HA -0.088 4.245 4.340 -0.011 0.000 0.210 21 L C 2.628 179.640 176.870 0.238 0.000 1.081 21 L CA 2.122 57.035 54.840 0.122 0.000 0.752 21 L CB -0.367 41.723 42.059 0.051 0.000 0.896 21 L HN 0.608 nan 8.230 nan 0.000 0.433 22 W N 1.421 122.707 121.300 -0.025 0.000 2.355 22 W HA -0.206 4.447 4.660 -0.012 0.000 0.309 22 W C 2.616 179.208 176.519 0.122 0.000 1.206 22 W CA 1.218 58.579 57.345 0.026 0.000 1.284 22 W CB -0.053 29.341 29.460 -0.110 0.000 1.145 22 W HN 0.091 nan 8.180 nan 0.000 0.502 23 R N 0.092 120.687 120.500 0.160 0.000 2.066 23 R HA -0.127 4.206 4.340 -0.011 0.000 0.232 23 R C 0.730 177.031 176.300 0.001 0.000 1.131 23 R CA 1.716 57.840 56.100 0.040 0.000 0.955 23 R CB -0.544 29.810 30.300 0.090 0.000 0.851 23 R HN 0.389 nan 8.270 nan 0.000 0.432 24 N N -2.064 116.673 118.700 0.061 0.000 2.672 24 N HA 0.042 4.775 4.740 -0.011 0.000 0.295 24 N C -0.742 174.839 175.510 0.118 0.000 1.924 24 N CA -0.163 52.914 53.050 0.045 0.000 0.851 24 N CB 0.812 39.324 38.487 0.042 0.000 1.281 24 N HN 0.133 nan 8.380 nan 0.000 0.494 25 Y N -0.259 120.021 120.300 -0.032 0.000 3.032 25 Y HA 0.126 4.668 4.550 -0.012 0.000 0.232 25 Y C 1.410 177.265 175.900 -0.074 0.000 1.107 25 Y CA 0.256 58.341 58.100 -0.025 0.000 1.355 25 Y CB 0.067 38.536 38.460 0.015 0.000 1.413 25 Y HN -0.064 nan 8.280 nan 0.000 0.447 26 V N 1.768 121.737 119.914 0.092 0.000 2.252 26 V HA -0.344 3.769 4.120 -0.011 0.000 0.249 26 V C 2.605 178.701 176.094 0.003 0.000 1.056 26 V CA 2.512 64.736 62.300 -0.126 0.000 1.022 26 V CB -1.574 30.168 31.823 -0.136 0.000 0.641 26 V HN 0.542 nan 8.190 nan 0.000 0.445 27 A N 0.058 122.914 122.820 0.060 0.000 1.873 27 A HA -0.334 3.979 4.320 -0.011 0.000 0.218 27 A C 2.368 179.858 177.584 -0.158 0.000 1.193 27 A CA 2.586 54.584 52.037 -0.065 0.000 0.629 27 A CB -0.643 18.145 19.000 -0.353 0.000 0.826 27 A HN 0.574 nan 8.150 nan 0.000 0.447 28 K N -0.590 119.687 120.400 -0.206 0.000 2.063 28 K HA -0.261 4.052 4.320 -0.011 0.000 0.208 28 K C 1.740 178.228 176.600 -0.185 0.000 1.048 28 K CA 2.094 58.247 56.287 -0.222 0.000 0.928 28 K CB -0.333 32.019 32.500 -0.246 0.000 0.713 28 K HN 0.426 nan 8.250 nan 0.000 0.442 29 D N 0.324 120.596 120.400 -0.213 0.000 2.144 29 D HA -0.109 4.524 4.640 -0.011 0.000 0.200 29 D C 2.033 178.384 176.300 0.086 0.000 0.978 29 D CA 0.858 54.803 54.000 -0.091 0.000 0.833 29 D CB 0.091 40.867 40.800 -0.040 0.000 0.961 29 D HN 0.228 nan 8.370 nan 0.000 0.470 30 L N 0.200 121.496 121.223 0.122 0.000 2.017 30 L HA -0.143 4.190 4.340 -0.011 0.000 0.208 30 L C 2.258 179.238 176.870 0.183 0.000 1.073 30 L CA 0.554 55.534 54.840 0.234 0.000 0.745 30 L CB -0.384 41.840 42.059 0.274 0.000 0.894 30 L HN 0.202 nan 8.230 nan 0.000 0.432 31 I N -0.075 120.498 120.570 0.005 0.000 2.454 31 I HA -0.234 3.929 4.170 -0.011 0.000 0.254 31 I C 2.657 178.799 176.117 0.042 0.000 1.156 31 I CA 1.815 63.104 61.300 -0.018 0.000 1.433 31 I CB -1.078 36.803 38.000 -0.198 0.000 1.082 31 I HN 0.396 nan 8.210 nan 0.000 0.432 32 S N -0.392 115.322 115.700 0.024 0.000 2.460 32 S HA -0.010 4.453 4.470 -0.011 0.000 0.226 32 S C 1.487 176.123 174.600 0.061 0.000 1.057 32 S CA 0.323 58.538 58.200 0.026 0.000 0.948 32 S CB -0.202 62.990 63.200 -0.013 0.000 0.822 32 S HN 0.248 nan 8.310 nan 0.000 0.512 33 D N 0.273 120.725 120.400 0.087 0.000 2.333 33 D HA 0.218 4.851 4.640 -0.011 0.000 0.208 33 D C -0.084 176.286 176.300 0.117 0.000 0.984 33 D CA 0.471 54.528 54.000 0.096 0.000 0.873 33 D CB 0.271 41.137 40.800 0.110 0.000 0.935 33 D HN 0.396 nan 8.370 nan 0.000 0.521 34 C N 0.780 120.183 119.300 0.171 0.000 3.290 34 C HA 0.387 4.841 4.460 -0.011 0.000 0.206 34 C C 0.383 175.511 174.990 0.231 0.000 1.639 34 C CA -1.208 57.924 59.018 0.191 0.000 1.408 34 C CB -1.050 26.843 27.740 0.255 0.000 2.197 34 C HN 0.089 nan 8.230 nan 0.000 0.508 35 S N 1.830 117.631 115.700 0.169 0.000 2.563 35 S HA 0.353 4.816 4.470 -0.011 0.000 0.294 35 S C 0.134 174.808 174.600 0.123 0.000 1.279 35 S CA 0.924 59.225 58.200 0.170 0.000 1.069 35 S CB 0.263 63.523 63.200 0.101 0.000 0.828 35 S HN 0.837 nan 8.310 nan 0.000 0.497 36 S N 1.965 117.754 115.700 0.147 0.000 2.615 36 S HA 0.451 4.915 4.470 -0.011 0.000 0.268 36 S C 0.666 175.310 174.600 0.074 0.000 1.146 36 S CA 0.016 58.211 58.200 -0.007 0.000 0.818 36 S CB 0.813 63.842 63.200 -0.285 0.000 1.111 36 S HN 0.911 nan 8.310 nan 0.000 0.465 37 T N -0.619 113.950 114.554 0.025 0.000 3.057 37 T HA 0.297 4.640 4.350 -0.011 0.000 0.254 37 T C 0.416 175.174 174.700 0.097 0.000 1.094 37 T CA 0.507 62.660 62.100 0.087 0.000 1.088 37 T CB -0.187 68.713 68.868 0.052 0.000 0.934 37 T HN 0.538 nan 8.240 nan 0.000 0.497 38 T N 1.800 116.322 114.554 -0.053 0.000 2.949 38 T HA 0.526 4.869 4.350 -0.011 0.000 0.300 38 T C -1.828 172.731 174.700 -0.235 0.000 0.988 38 T CA -0.550 61.527 62.100 -0.039 0.000 0.993 38 T CB 0.962 69.804 68.868 -0.042 0.000 0.984 38 T HN 0.187 nan 8.240 nan 0.000 0.442 39 Y N 1.478 121.842 120.300 0.107 0.000 2.335 39 Y HA 0.599 5.142 4.550 -0.011 0.000 0.338 39 Y C -0.042 175.895 175.900 0.061 0.000 0.977 39 Y CA -1.064 57.093 58.100 0.096 0.000 1.114 39 Y CB 1.480 39.988 38.460 0.081 0.000 1.182 39 Y HN 0.321 nan 8.280 nan 0.000 0.463 40 V N 5.702 125.723 119.914 0.178 0.000 2.378 40 V HA 0.330 4.443 4.120 -0.011 0.000 0.288 40 V C -0.602 175.619 176.094 0.212 0.000 1.016 40 V CA -0.862 61.557 62.300 0.200 0.000 0.840 40 V CB 1.664 33.575 31.823 0.147 0.000 0.994 40 V HN 0.635 nan 8.190 nan 0.000 0.431 41 L N 6.380 127.737 121.223 0.223 0.000 2.282 41 L HA 0.690 5.023 4.340 -0.011 0.000 0.288 41 L C -0.758 176.200 176.870 0.148 0.000 1.033 41 L CA -0.200 54.748 54.840 0.179 0.000 0.807 41 L CB 1.446 43.615 42.059 0.184 0.000 1.209 41 L HN 0.451 nan 8.230 nan 0.000 0.423 42 V N 4.441 124.413 119.914 0.096 0.000 2.448 42 V HA 0.664 4.777 4.120 -0.011 0.000 0.295 42 V C -0.006 176.109 176.094 0.034 0.000 1.025 42 V CA -0.290 62.046 62.300 0.060 0.000 0.859 42 V CB 1.655 33.475 31.823 -0.006 0.000 0.988 42 V HN 0.874 nan 8.190 nan 0.000 0.431 43 T N 2.475 117.055 114.554 0.043 0.000 2.762 43 T HA 0.507 4.850 4.350 -0.011 0.000 0.301 43 T C -1.802 172.908 174.700 0.016 0.000 1.299 43 T CA -0.517 61.586 62.100 0.005 0.000 1.005 43 T CB 1.942 70.813 68.868 0.005 0.000 1.377 43 T HN 0.895 nan 8.240 nan 0.000 0.504 44 D N -0.643 119.756 120.400 -0.001 0.000 2.440 44 D HA 0.372 5.005 4.640 -0.011 0.000 0.258 44 D C 1.531 177.833 176.300 0.002 0.000 1.092 44 D CA 0.052 54.053 54.000 0.002 0.000 1.016 44 D CB 0.371 41.170 40.800 -0.002 0.000 1.141 44 D HN 0.553 nan 8.370 nan 0.000 0.552 45 T N -1.716 112.834 114.554 -0.007 0.000 2.788 45 T HA -0.188 4.155 4.350 -0.011 0.000 0.268 45 T C 1.346 176.052 174.700 0.010 0.000 1.044 45 T CA 0.972 63.068 62.100 -0.007 0.000 1.139 45 T CB -0.488 68.368 68.868 -0.020 0.000 0.867 45 T HN 0.325 nan 8.240 nan 0.000 0.454 46 N N 1.679 120.389 118.700 0.016 0.000 2.058 46 N HA 0.020 4.753 4.740 -0.011 0.000 0.191 46 N C 1.990 177.530 175.510 0.050 0.000 1.037 46 N CA 1.473 54.540 53.050 0.028 0.000 0.848 46 N CB -0.378 38.128 38.487 0.033 0.000 1.021 46 N HN 0.448 nan 8.380 nan 0.000 0.422 47 I N 0.684 121.295 120.570 0.068 0.000 2.233 47 I HA -0.114 4.049 4.170 -0.011 0.000 0.243 47 I C 2.539 178.749 176.117 0.155 0.000 1.093 47 I CA 0.990 62.374 61.300 0.140 0.000 1.380 47 I CB -0.921 37.123 38.000 0.073 0.000 1.067 47 I HN 0.118 nan 8.210 nan 0.000 0.413 48 G N 1.557 110.414 108.800 0.095 0.000 2.599 48 G HA2 -0.379 3.574 3.960 -0.011 0.000 0.219 48 G HA3 -0.379 3.574 3.960 -0.011 0.000 0.219 48 G C 1.783 176.747 174.900 0.107 0.000 1.193 48 G CA 1.662 46.824 45.100 0.104 0.000 0.778 48 G HN 0.520 nan 8.290 nan 0.000 0.589 49 S N 0.361 116.095 115.700 0.057 0.000 2.419 49 S HA 0.006 4.469 4.470 -0.011 0.000 0.233 49 S C 2.280 176.884 174.600 0.006 0.000 1.016 49 S CA 1.312 59.532 58.200 0.034 0.000 0.974 49 S CB -0.259 62.948 63.200 0.012 0.000 0.786 49 S HN 0.428 nan 8.310 nan 0.000 0.492 50 I N -1.241 119.305 120.570 -0.040 0.000 2.585 50 I HA 0.055 4.218 4.170 -0.011 0.000 0.254 50 I C 1.680 177.615 176.117 -0.303 0.000 1.129 50 I CA 0.991 62.142 61.300 -0.248 0.000 1.455 50 I CB -0.064 37.653 38.000 -0.472 0.000 1.111 50 I HN 0.230 nan 8.210 nan 0.000 0.433 51 Y N -0.422 120.014 120.300 0.227 0.000 2.430 51 Y HA 0.103 4.646 4.550 -0.012 0.000 0.254 51 Y C 2.489 178.712 175.900 0.540 0.000 1.088 51 Y CA 0.190 58.529 58.100 0.399 0.000 1.267 51 Y CB -0.285 38.392 38.460 0.361 0.000 1.204 51 Y HN -0.065 nan 8.280 nan 0.000 0.515 52 T N 1.148 115.997 114.554 0.491 0.000 2.777 52 T HA -0.090 4.253 4.350 -0.011 0.000 0.266 52 T C -0.656 174.267 174.700 0.371 0.000 1.040 52 T CA 1.310 63.691 62.100 0.468 0.000 1.141 52 T CB -1.108 67.937 68.868 0.296 0.000 0.868 52 T HN 0.144 nan 8.240 nan 0.000 0.444 53 P HA -0.190 nan 4.420 nan 0.000 0.216 53 P C 2.032 179.422 177.300 0.149 0.000 1.167 53 P CA 1.963 65.162 63.100 0.166 0.000 0.914 53 P CB -0.276 31.496 31.700 0.120 0.000 0.793 54 S N -2.028 113.779 115.700 0.180 0.000 2.419 54 S HA -0.186 4.277 4.470 -0.011 0.000 0.233 54 S C 1.908 176.525 174.600 0.028 0.000 1.016 54 S CA 0.895 59.160 58.200 0.107 0.000 0.974 54 S CB -1.607 61.681 63.200 0.146 0.000 0.786 54 S HN 0.038 nan 8.310 nan 0.000 0.492 55 F N 2.478 122.373 119.950 -0.091 0.000 2.187 55 F HA 0.164 4.685 4.527 -0.011 0.000 0.295 55 F C 2.245 177.982 175.800 -0.105 0.000 1.091 55 F CA 1.212 59.027 58.000 -0.308 0.000 1.308 55 F CB -0.369 38.348 39.000 -0.471 0.000 1.030 55 F HN 0.198 nan 8.300 nan 0.000 0.487 56 E N -0.095 120.104 120.200 -0.002 0.000 2.097 56 E HA -0.303 4.041 4.350 -0.011 0.000 0.196 56 E C 1.999 178.553 176.600 -0.076 0.000 1.000 56 E CA 1.592 57.970 56.400 -0.037 0.000 0.804 56 E CB -0.259 29.475 29.700 0.057 0.000 0.740 56 E HN 0.394 nan 8.360 nan 0.000 0.454 57 E N 1.010 121.167 120.200 -0.072 0.000 2.012 57 E HA -0.191 4.152 4.350 -0.011 0.000 0.197 57 E C 1.957 178.465 176.600 -0.153 0.000 1.007 57 E CA 1.607 57.960 56.400 -0.079 0.000 0.816 57 E CB -0.378 29.293 29.700 -0.049 0.000 0.762 57 E HN 0.216 nan 8.360 nan 0.000 0.451 58 A N -0.236 122.446 122.820 -0.229 0.000 1.948 58 A HA -0.191 4.122 4.320 -0.011 0.000 0.220 58 A C 2.252 179.615 177.584 -0.368 0.000 1.177 58 A CA 1.687 53.549 52.037 -0.291 0.000 0.636 58 A CB -1.017 17.776 19.000 -0.344 0.000 0.815 58 A HN 0.471 nan 8.150 nan 0.000 0.449 59 F N 0.064 119.623 119.950 -0.650 0.000 2.060 59 F HA -0.106 4.416 4.527 -0.009 0.000 0.295 59 F C 2.397 177.990 175.800 -0.345 0.000 1.120 59 F CA 1.984 59.615 58.000 -0.615 0.000 1.205 59 F CB -0.343 38.225 39.000 -0.721 0.000 0.986 59 F HN 0.100 nan 8.300 nan 0.000 0.470 60 R N 0.327 120.753 120.500 -0.123 0.000 2.139 60 R HA -0.218 4.115 4.340 -0.011 0.000 0.243 60 R C 2.360 178.536 176.300 -0.206 0.000 1.145 60 R CA 1.779 57.800 56.100 -0.131 0.000 0.976 60 R CB -0.334 29.950 30.300 -0.027 0.000 0.866 60 R HN 0.271 nan 8.270 nan 0.000 0.449 61 K N -0.066 120.211 120.400 -0.206 0.000 2.097 61 K HA -0.117 4.197 4.320 -0.011 0.000 0.205 61 K C 1.768 178.231 176.600 -0.228 0.000 1.050 61 K CA 1.114 57.292 56.287 -0.183 0.000 0.938 61 K CB 0.204 32.609 32.500 -0.158 0.000 0.718 61 K HN -0.005 nan 8.250 nan 0.000 0.442 62 R N -0.443 119.858 120.500 -0.331 0.000 2.173 62 R HA 0.100 4.433 4.340 -0.011 0.000 0.208 62 R C 1.994 178.061 176.300 -0.389 0.000 1.035 62 R CA 0.891 56.785 56.100 -0.344 0.000 1.004 62 R CB -0.158 29.911 30.300 -0.386 0.000 0.917 62 R HN 0.219 nan 8.270 nan 0.000 0.462 63 A N 1.048 123.553 122.820 -0.524 0.000 2.016 63 A HA 0.081 4.394 4.320 -0.011 0.000 0.217 63 A C 2.295 179.736 177.584 -0.238 0.000 1.162 63 A CA 1.229 52.989 52.037 -0.461 0.000 0.662 63 A CB -0.322 18.314 19.000 -0.607 0.000 0.812 63 A HN 0.250 nan 8.150 nan 0.000 0.450 64 A N 0.335 123.035 122.820 -0.200 0.000 1.917 64 A HA -0.260 4.053 4.320 -0.011 0.000 0.219 64 A C 1.927 179.450 177.584 -0.102 0.000 1.182 64 A CA 2.190 54.154 52.037 -0.121 0.000 0.633 64 A CB -0.599 18.337 19.000 -0.106 0.000 0.819 64 A HN 0.643 nan 8.150 nan 0.000 0.448 65 E N -0.653 119.476 120.200 -0.119 0.000 2.130 65 E HA -0.153 4.190 4.350 -0.011 0.000 0.196 65 E C -0.088 176.467 176.600 -0.075 0.000 0.998 65 E CA 0.846 57.191 56.400 -0.093 0.000 0.806 65 E CB -0.285 29.353 29.700 -0.104 0.000 0.738 65 E HN 0.548 nan 8.360 nan 0.000 0.459 66 I N 0.254 120.772 120.570 -0.087 0.000 2.519 66 I HA 0.185 4.348 4.170 -0.011 0.000 0.287 66 I C 0.179 176.274 176.117 -0.036 0.000 1.047 66 I CA 0.246 61.512 61.300 -0.057 0.000 1.381 66 I CB 1.711 39.676 38.000 -0.058 0.000 1.417 66 I HN -0.142 nan 8.210 nan 0.000 0.540 67 T N 5.966 120.510 114.554 -0.018 0.000 2.937 67 T HA 0.616 4.959 4.350 -0.011 0.000 0.297 67 T C -2.480 172.222 174.700 0.005 0.000 0.991 67 T CA -1.217 60.879 62.100 -0.007 0.000 0.990 67 T CB 0.780 69.642 68.868 -0.010 0.000 0.991 67 T HN 0.566 nan 8.240 nan 0.000 0.440 68 P HA 0.405 nan 4.420 nan 0.000 0.274 68 P C -0.458 176.855 177.300 0.022 0.000 1.231 68 P CA -0.485 62.625 63.100 0.016 0.000 0.790 68 P CB 0.768 32.482 31.700 0.023 0.000 0.951 69 S N 2.806 118.517 115.700 0.018 0.000 2.549 69 S HA 0.241 4.704 4.470 -0.011 0.000 0.279 69 S C -1.734 172.911 174.600 0.074 0.000 1.321 69 S CA -0.611 57.599 58.200 0.017 0.000 1.054 69 S CB -0.119 63.080 63.200 -0.002 0.000 0.899 69 S HN 0.478 nan 8.310 nan 0.000 0.497 70 P HA 0.233 nan 4.420 nan 0.000 0.274 70 P C -0.748 176.758 177.300 0.344 0.000 1.231 70 P CA -0.617 62.642 63.100 0.266 0.000 0.790 70 P CB 0.609 32.563 31.700 0.423 0.000 0.951 71 R N 1.240 121.946 120.500 0.345 0.000 2.598 71 R HA 0.736 5.069 4.340 -0.011 0.000 0.279 71 R C -0.864 175.623 176.300 0.311 0.000 0.984 71 R CA -1.151 55.124 56.100 0.290 0.000 0.999 71 R CB 0.614 31.008 30.300 0.157 0.000 1.114 71 R HN 0.314 nan 8.270 nan 0.000 0.493 72 L N 2.748 124.053 121.223 0.136 0.000 2.343 72 L HA 0.441 4.775 4.340 -0.011 0.000 0.278 72 L C -1.587 175.316 176.870 0.055 0.000 0.996 72 L CA -0.619 54.173 54.840 -0.080 0.000 0.831 72 L CB 1.571 43.274 42.059 -0.593 0.000 1.232 72 L HN 0.653 nan 8.230 nan 0.000 0.413 73 L N 6.251 127.556 121.223 0.136 0.000 2.307 73 L HA 0.581 4.914 4.340 -0.011 0.000 0.284 73 L C -0.535 176.563 176.870 0.379 0.000 1.023 73 L CA -0.537 54.458 54.840 0.258 0.000 0.810 73 L CB 1.768 43.941 42.059 0.189 0.000 1.231 73 L HN 0.545 nan 8.230 nan 0.000 0.423 74 I N 2.647 123.439 120.570 0.370 0.000 2.441 74 I HA 0.336 4.499 4.170 -0.011 0.000 0.295 74 I C -1.230 174.934 176.117 0.079 0.000 0.994 74 I CA -0.752 60.689 61.300 0.235 0.000 1.144 74 I CB 1.933 40.022 38.000 0.147 0.000 1.314 74 I HN 0.442 nan 8.210 nan 0.000 0.445 75 Y N 5.515 125.680 120.300 -0.224 0.000 2.338 75 Y HA 0.454 4.999 4.550 -0.007 0.000 0.333 75 Y C -1.043 174.686 175.900 -0.286 0.000 0.968 75 Y CA -0.925 56.842 58.100 -0.556 0.000 1.123 75 Y CB 1.310 39.224 38.460 -0.910 0.000 1.165 75 Y HN 0.482 nan 8.280 nan 0.000 0.452 76 N N 5.476 123.902 118.700 -0.458 0.000 2.444 76 N HA 0.433 5.166 4.740 -0.011 0.000 0.262 76 N C -0.844 174.539 175.510 -0.212 0.000 0.974 76 N CA -0.667 52.258 53.050 -0.209 0.000 0.933 76 N CB 1.020 39.398 38.487 -0.182 0.000 1.137 76 N HN 0.471 nan 8.380 nan 0.000 0.498 77 R N 1.741 122.251 120.500 0.016 0.000 2.758 77 R HA 0.569 4.902 4.340 -0.011 0.000 0.265 77 R C -2.507 173.799 176.300 0.010 0.000 1.016 77 R CA -2.066 54.074 56.100 0.066 0.000 1.040 77 R CB 0.866 31.255 30.300 0.149 0.000 1.152 77 R HN 0.340 nan 8.270 nan 0.000 0.503 78 P HA 0.128 nan 4.420 nan 0.000 0.276 78 P C -2.270 175.033 177.300 0.005 0.000 1.235 78 P CA -1.021 62.079 63.100 0.000 0.000 0.772 78 P CB 0.284 31.985 31.700 0.002 0.000 0.871 79 P HA 0.265 nan 4.420 nan 0.000 0.272 79 P C 0.102 177.404 177.300 0.003 0.000 1.230 79 P CA 0.558 63.659 63.100 0.002 0.000 0.788 79 P CB 0.591 32.294 31.700 0.004 0.000 0.949 80 G N 1.261 110.062 108.800 0.001 0.000 2.629 80 G HA2 -0.162 3.791 3.960 -0.011 0.000 0.686 80 G HA3 -0.162 3.791 3.960 -0.011 0.000 0.686 80 G C 0.507 175.407 174.900 0.000 0.000 1.232 80 G CA 0.002 45.104 45.100 0.003 0.000 0.803 80 G HN 0.470 nan 8.290 nan 0.000 0.638 81 E N -0.545 119.657 120.200 0.002 0.000 2.273 81 E HA -0.163 4.180 4.350 -0.011 0.000 0.198 81 E C 2.719 179.318 176.600 -0.001 0.000 1.002 81 E CA 2.653 59.052 56.400 -0.002 0.000 0.828 81 E CB -0.072 29.631 29.700 0.005 0.000 0.747 81 E HN 1.501 nan 8.360 nan 0.000 0.491 82 V N -2.535 117.381 119.914 0.003 0.000 2.490 82 V HA -0.174 3.939 4.120 -0.011 0.000 0.250 82 V C 1.997 178.094 176.094 0.005 0.000 1.061 82 V CA 2.001 64.303 62.300 0.004 0.000 1.064 82 V CB -0.555 31.272 31.823 0.006 0.000 0.670 82 V HN 0.124 nan 8.190 nan 0.000 0.461 83 S N -0.568 115.134 115.700 0.004 0.000 2.481 83 S HA 0.053 4.517 4.470 -0.011 0.000 0.231 83 S C 1.228 175.829 174.600 0.002 0.000 0.996 83 S CA 0.584 58.788 58.200 0.005 0.000 0.942 83 S CB -0.377 62.827 63.200 0.007 0.000 0.768 83 S HN 0.636 nan 8.310 nan 0.000 0.520 84 K N 3.171 123.570 120.400 -0.001 0.000 2.449 84 K HA 0.121 4.434 4.320 -0.011 0.000 0.237 84 K C -0.210 176.396 176.600 0.009 0.000 1.265 84 K CA -0.254 56.033 56.287 0.000 0.000 1.193 84 K CB -0.156 32.333 32.500 -0.018 0.000 1.515 84 K HN 0.371 nan 8.250 nan 0.000 0.259 85 S N -0.796 114.916 115.700 0.019 0.000 2.627 85 S HA 0.371 4.834 4.470 -0.011 0.000 0.283 85 S C 0.737 175.357 174.600 0.032 0.000 1.127 85 S CA -1.083 57.131 58.200 0.023 0.000 0.863 85 S CB 1.821 65.029 63.200 0.014 0.000 1.121 85 S HN 0.388 nan 8.310 nan 0.000 0.479 86 R N 0.081 120.601 120.500 0.034 0.000 2.096 86 R HA -0.135 4.199 4.340 -0.011 0.000 0.235 86 R C 2.305 178.607 176.300 0.003 0.000 1.127 86 R CA 1.874 57.991 56.100 0.028 0.000 0.968 86 R CB -0.473 29.843 30.300 0.026 0.000 0.861 86 R HN 0.783 nan 8.270 nan 0.000 0.440 87 Q N 0.411 120.215 119.800 0.007 0.000 2.050 87 Q HA -0.120 4.213 4.340 -0.011 0.000 0.202 87 Q C 1.721 177.722 176.000 0.001 0.000 0.980 87 Q CA 2.349 58.156 55.803 0.006 0.000 0.840 87 Q CB -0.381 28.364 28.738 0.011 0.000 0.898 87 Q HN 0.160 nan 8.270 nan 0.000 0.424 88 T N 0.654 115.207 114.554 -0.001 0.000 2.821 88 T HA -0.138 4.205 4.350 -0.011 0.000 0.267 88 T C 1.569 176.233 174.700 -0.059 0.000 1.046 88 T CA 1.463 63.555 62.100 -0.013 0.000 1.139 88 T CB -0.259 68.604 68.868 -0.008 0.000 0.871 88 T HN 0.413 nan 8.240 nan 0.000 0.454 89 K N 1.275 121.640 120.400 -0.057 0.000 2.009 89 K HA -0.075 4.238 4.320 -0.011 0.000 0.210 89 K C 2.499 179.039 176.600 -0.101 0.000 1.049 89 K CA 1.391 57.615 56.287 -0.105 0.000 0.929 89 K CB -0.382 32.045 32.500 -0.122 0.000 0.714 89 K HN 0.261 nan 8.250 nan 0.000 0.440 90 A N 1.365 124.148 122.820 -0.063 0.000 1.933 90 A HA -0.200 4.113 4.320 -0.011 0.000 0.218 90 A C 1.751 179.335 177.584 -0.000 0.000 1.175 90 A CA 1.998 54.014 52.037 -0.036 0.000 0.628 90 A CB -0.603 18.385 19.000 -0.021 0.000 0.814 90 A HN 0.437 nan 8.150 nan 0.000 0.444 91 D N -0.002 120.401 120.400 0.005 0.000 2.097 91 D HA -0.119 4.514 4.640 -0.011 0.000 0.195 91 D C 1.890 178.220 176.300 0.051 0.000 0.989 91 D CA 1.231 55.265 54.000 0.058 0.000 0.827 91 D CB -0.287 40.564 40.800 0.085 0.000 0.966 91 D HN 0.518 nan 8.370 nan 0.000 0.456 92 I N 1.083 121.567 120.570 -0.142 0.000 2.226 92 I HA -0.238 3.925 4.170 -0.011 0.000 0.245 92 I C 2.271 178.406 176.117 0.031 0.000 1.100 92 I CA 1.073 62.200 61.300 -0.289 0.000 1.374 92 I CB -0.159 37.538 38.000 -0.505 0.000 1.057 92 I HN -0.006 nan 8.210 nan 0.000 0.413 93 E N 0.745 120.960 120.200 0.025 0.000 2.038 93 E HA -0.255 4.089 4.350 -0.011 0.000 0.195 93 E C 1.781 178.489 176.600 0.181 0.000 1.000 93 E CA 1.600 58.079 56.400 0.132 0.000 0.803 93 E CB -0.116 29.630 29.700 0.076 0.000 0.750 93 E HN 0.426 nan 8.360 nan 0.000 0.448 94 D N -0.116 120.368 120.400 0.139 0.000 2.123 94 D HA -0.174 4.460 4.640 -0.011 0.000 0.196 94 D C 1.453 177.870 176.300 0.195 0.000 0.992 94 D CA 0.760 54.843 54.000 0.138 0.000 0.833 94 D CB -0.410 40.459 40.800 0.115 0.000 0.954 94 D HN 0.292 nan 8.370 nan 0.000 0.455 95 W N 1.062 122.402 121.300 0.066 0.000 2.355 95 W HA -0.133 4.514 4.660 -0.021 0.000 0.309 95 W C 2.293 178.856 176.519 0.073 0.000 1.206 95 W CA 1.355 58.760 57.345 0.099 0.000 1.284 95 W CB -0.365 29.216 29.460 0.202 0.000 1.145 95 W HN -0.131 nan 8.180 nan 0.000 0.502 96 M N 0.058 119.694 119.600 0.061 0.000 2.117 96 M HA -0.208 4.265 4.480 -0.011 0.000 0.262 96 M C 2.059 178.309 176.300 -0.084 0.000 1.065 96 M CA 1.662 56.837 55.300 -0.209 0.000 1.114 96 M CB -0.706 31.787 32.600 -0.178 0.000 1.361 96 M HN 0.015 nan 8.290 nan 0.000 0.408 97 L N -1.063 120.213 121.223 0.088 0.000 2.465 97 L HA -0.089 4.245 4.340 -0.011 0.000 0.224 97 L C 2.091 178.951 176.870 -0.017 0.000 1.145 97 L CA 0.472 55.357 54.840 0.075 0.000 0.834 97 L CB -0.300 41.799 42.059 0.067 0.000 0.944 97 L HN 0.178 nan 8.230 nan 0.000 0.451 98 S N -1.630 114.029 115.700 -0.068 0.000 2.524 98 S HA 0.048 4.511 4.470 -0.011 0.000 0.216 98 S C 0.898 175.418 174.600 -0.133 0.000 0.987 98 S CA -0.120 58.034 58.200 -0.077 0.000 0.909 98 S CB 0.071 63.249 63.200 -0.038 0.000 0.781 98 S HN 0.292 nan 8.310 nan 0.000 0.521 99 Q N 1.923 121.584 119.800 -0.231 0.000 2.614 99 Q HA 0.101 4.434 4.340 -0.011 0.000 0.244 99 Q C 0.016 175.945 176.000 -0.117 0.000 1.097 99 Q CA 0.559 56.224 55.803 -0.231 0.000 0.986 99 Q CB 0.102 28.648 28.738 -0.319 0.000 1.308 99 Q HN 0.380 nan 8.270 nan 0.000 0.546 100 N N 1.212 119.859 118.700 -0.089 0.000 2.540 100 N HA 0.283 5.016 4.740 -0.011 0.000 0.275 100 N C -2.280 173.211 175.510 -0.032 0.000 1.053 100 N CA -1.112 51.909 53.050 -0.048 0.000 0.876 100 N CB 1.159 39.627 38.487 -0.031 0.000 1.284 100 N HN 0.335 nan 8.380 nan 0.000 0.518 101 P HA 0.394 nan 4.420 nan 0.000 0.274 101 P C -2.876 174.399 177.300 -0.041 0.000 1.256 101 P CA -1.021 62.064 63.100 -0.026 0.000 0.795 101 P CB 0.088 31.781 31.700 -0.011 0.000 1.038 102 P HA 0.026 nan 4.420 nan 0.000 0.268 102 P C -0.246 177.050 177.300 -0.007 0.000 1.208 102 P CA -0.111 62.972 63.100 -0.028 0.000 0.777 102 P CB 0.199 31.896 31.700 -0.004 0.000 0.875 103 C N 2.921 122.220 119.300 -0.002 0.000 2.629 103 C HA 0.457 4.910 4.460 -0.011 0.000 0.410 103 C C 1.457 176.549 174.990 0.170 0.000 1.339 103 C CA 0.449 59.475 59.018 0.014 0.000 1.810 103 C CB -0.715 26.955 27.740 -0.116 0.000 2.549 103 C HN 0.688 nan 8.230 nan 0.000 0.589 104 G N 2.372 111.243 108.800 0.118 0.000 2.828 104 G HA2 0.358 4.312 3.960 -0.011 0.000 0.244 104 G HA3 0.358 4.312 3.960 -0.011 0.000 0.244 104 G C 0.615 175.614 174.900 0.164 0.000 1.365 104 G CA -0.605 44.575 45.100 0.133 0.000 1.041 104 G HN 0.714 nan 8.290 nan 0.000 0.560 105 R N -0.056 120.508 120.500 0.107 0.000 2.328 105 R HA -0.020 4.313 4.340 -0.011 0.000 0.207 105 R C 1.375 177.729 176.300 0.089 0.000 1.056 105 R CA 1.167 57.333 56.100 0.110 0.000 1.016 105 R CB 0.145 30.488 30.300 0.071 0.000 0.872 105 R HN 0.644 nan 8.270 nan 0.000 0.471 106 D N -0.664 119.769 120.400 0.055 0.000 2.350 106 D HA -0.043 4.590 4.640 -0.011 0.000 0.213 106 D C 0.040 176.329 176.300 -0.019 0.000 1.031 106 D CA 0.113 54.126 54.000 0.023 0.000 0.861 106 D CB -0.119 40.686 40.800 0.008 0.000 0.926 106 D HN -0.217 nan 8.370 nan 0.000 0.520 107 T N 0.776 115.324 114.554 -0.010 0.000 2.933 107 T HA 0.164 4.507 4.350 -0.011 0.000 0.306 107 T C 0.129 174.791 174.700 -0.062 0.000 1.045 107 T CA -0.042 62.015 62.100 -0.071 0.000 1.143 107 T CB 1.567 70.389 68.868 -0.076 0.000 1.003 107 T HN -0.091 nan 8.240 nan 0.000 0.540 108 V N 4.890 124.713 119.914 -0.151 0.000 2.378 108 V HA 0.302 4.415 4.120 -0.011 0.000 0.288 108 V C 0.148 176.282 176.094 0.067 0.000 1.016 108 V CA -0.753 61.522 62.300 -0.041 0.000 0.840 108 V CB 1.582 33.328 31.823 -0.128 0.000 0.994 108 V HN 0.708 nan 8.190 nan 0.000 0.431 109 V N 6.587 126.592 119.914 0.152 0.000 2.509 109 V HA 0.489 4.602 4.120 -0.011 0.000 0.284 109 V C -0.013 176.233 176.094 0.253 0.000 1.047 109 V CA -0.403 62.001 62.300 0.173 0.000 0.952 109 V CB 1.745 33.644 31.823 0.127 0.000 0.988 109 V HN 0.656 nan 8.190 nan 0.000 0.469 110 I N 3.625 124.329 120.570 0.223 0.000 2.382 110 I HA 0.586 4.749 4.170 -0.011 0.000 0.286 110 I C 0.305 176.512 176.117 0.150 0.000 1.002 110 I CA -0.533 60.898 61.300 0.218 0.000 1.135 110 I CB 1.689 39.817 38.000 0.215 0.000 1.288 110 I HN 0.666 nan 8.210 nan 0.000 0.448 111 A N 7.358 130.270 122.820 0.152 0.000 2.294 111 A HA 0.563 4.876 4.320 -0.011 0.000 0.316 111 A C -0.713 176.845 177.584 -0.043 0.000 1.359 111 A CA -0.336 51.745 52.037 0.074 0.000 0.956 111 A CB 0.320 19.401 19.000 0.136 0.000 1.155 111 A HN 0.628 nan 8.150 nan 0.000 0.544 112 L N 3.835 124.988 121.223 -0.116 0.000 2.297 112 L HA 0.751 5.084 4.340 -0.011 0.000 0.277 112 L C 0.269 176.958 176.870 -0.303 0.000 1.040 112 L CA 1.051 55.707 54.840 -0.308 0.000 0.867 112 L CB 0.444 42.304 42.059 -0.330 0.000 1.244 112 L HN 1.029 nan 8.230 nan 0.000 0.433 113 G N 1.959 110.549 108.800 -0.349 0.000 2.333 113 G HA2 0.404 4.357 3.960 -0.011 0.000 0.288 113 G HA3 0.404 4.357 3.960 -0.011 0.000 0.288 113 G C -0.521 174.242 174.900 -0.229 0.000 1.286 113 G CA -0.291 44.644 45.100 -0.276 0.000 0.865 113 G HN 0.769 nan 8.290 nan 0.000 0.506 114 G N -1.126 107.581 108.800 -0.154 0.000 2.504 114 G HA2 0.519 4.472 3.960 -0.011 0.000 0.257 114 G HA3 0.519 4.472 3.960 -0.011 0.000 0.257 114 G C 1.463 176.314 174.900 -0.082 0.000 1.451 114 G CA 0.639 45.670 45.100 -0.115 0.000 1.059 114 G HN 1.688 nan 8.290 nan 0.000 0.550 115 G N -1.434 107.327 108.800 -0.065 0.000 2.448 115 G HA2 -0.069 3.884 3.960 -0.011 0.000 0.219 115 G HA3 -0.069 3.884 3.960 -0.011 0.000 0.219 115 G C 1.576 176.444 174.900 -0.054 0.000 1.127 115 G CA 1.246 46.310 45.100 -0.059 0.000 0.766 115 G HN 0.367 nan 8.290 nan 0.000 0.552 116 V N 1.391 121.276 119.914 -0.049 0.000 2.270 116 V HA -0.110 4.003 4.120 -0.011 0.000 0.245 116 V C 2.732 178.806 176.094 -0.033 0.000 1.043 116 V CA 1.070 63.346 62.300 -0.039 0.000 1.014 116 V CB -0.290 31.516 31.823 -0.029 0.000 0.645 116 V HN 0.249 nan 8.190 nan 0.000 0.447 117 I N 1.070 121.617 120.570 -0.038 0.000 2.315 117 I HA -0.124 4.039 4.170 -0.011 0.000 0.248 117 I C 2.593 178.697 176.117 -0.021 0.000 1.117 117 I CA 1.913 63.192 61.300 -0.035 0.000 1.404 117 I CB -1.883 36.087 38.000 -0.051 0.000 1.071 117 I HN 0.386 nan 8.210 nan 0.000 0.419 118 G N 0.621 109.411 108.800 -0.016 0.000 2.421 118 G HA2 -0.240 3.713 3.960 -0.011 0.000 0.216 118 G HA3 -0.240 3.713 3.960 -0.011 0.000 0.216 118 G C 1.309 176.230 174.900 0.035 0.000 1.171 118 G CA 0.741 45.859 45.100 0.030 0.000 0.775 118 G HN 0.282 nan 8.290 nan 0.000 0.543 119 D N -0.096 120.305 120.400 0.002 0.000 2.117 119 D HA -0.080 4.553 4.640 -0.011 0.000 0.197 119 D C 2.349 178.658 176.300 0.014 0.000 0.987 119 D CA 0.532 54.528 54.000 -0.007 0.000 0.829 119 D CB -0.293 40.482 40.800 -0.041 0.000 0.961 119 D HN 0.243 nan 8.370 nan 0.000 0.460 120 L N 0.371 121.599 121.223 0.008 0.000 2.027 120 L HA -0.101 4.232 4.340 -0.011 0.000 0.206 120 L C 2.088 178.948 176.870 -0.017 0.000 1.074 120 L CA 1.731 56.585 54.840 0.023 0.000 0.745 120 L CB -0.896 41.156 42.059 -0.013 0.000 0.898 120 L HN -0.051 nan 8.230 nan 0.000 0.433 121 T N -0.493 114.030 114.554 -0.051 0.000 2.777 121 T HA -0.077 4.266 4.350 -0.011 0.000 0.266 121 T C 1.687 176.252 174.700 -0.224 0.000 1.040 121 T CA 1.170 63.212 62.100 -0.098 0.000 1.141 121 T CB -0.885 67.964 68.868 -0.031 0.000 0.868 121 T HN 0.594 nan 8.240 nan 0.000 0.444 122 G N 0.703 109.337 108.800 -0.277 0.000 2.422 122 G HA2 -0.181 3.772 3.960 -0.011 0.000 0.218 122 G HA3 -0.181 3.772 3.960 -0.011 0.000 0.218 122 G C 1.339 176.081 174.900 -0.263 0.000 1.146 122 G CA 0.300 45.003 45.100 -0.661 0.000 0.769 122 G HN 0.425 nan 8.290 nan 0.000 0.547 123 F N 1.404 121.206 119.950 -0.247 0.000 2.146 123 F HA 0.017 4.535 4.527 -0.015 0.000 0.298 123 F C 2.641 178.310 175.800 -0.217 0.000 1.096 123 F CA 0.458 58.340 58.000 -0.196 0.000 1.275 123 F CB -0.556 38.365 39.000 -0.131 0.000 1.008 123 F HN 0.014 nan 8.300 nan 0.000 0.480 124 V N 0.645 120.432 119.914 -0.211 0.000 2.255 124 V HA -0.321 3.792 4.120 -0.011 0.000 0.247 124 V C 2.817 178.773 176.094 -0.229 0.000 1.051 124 V CA 1.973 64.108 62.300 -0.275 0.000 1.018 124 V CB -1.615 30.088 31.823 -0.200 0.000 0.641 124 V HN 0.421 nan 8.190 nan 0.000 0.445 125 A N 0.660 123.345 122.820 -0.225 0.000 1.917 125 A HA -0.267 4.046 4.320 -0.011 0.000 0.219 125 A C 2.557 179.946 177.584 -0.324 0.000 1.182 125 A CA 2.619 54.565 52.037 -0.152 0.000 0.633 125 A CB -0.926 18.002 19.000 -0.120 0.000 0.819 125 A HN 0.730 nan 8.150 nan 0.000 0.448 126 S N -0.581 114.744 115.700 -0.624 0.000 2.419 126 S HA -0.141 4.323 4.470 -0.011 0.000 0.233 126 S C 1.599 175.720 174.600 -0.800 0.000 1.016 126 S CA 2.020 59.470 58.200 -1.249 0.000 0.974 126 S CB -0.915 61.877 63.200 -0.681 0.000 0.786 126 S HN 0.883 nan 8.310 nan 0.000 0.492 127 T N -3.710 110.566 114.554 -0.464 0.000 3.044 127 T HA 0.270 4.613 4.350 -0.011 0.000 0.260 127 T C 0.141 174.702 174.700 -0.232 0.000 1.019 127 T CA -0.594 61.297 62.100 -0.349 0.000 0.921 127 T CB -0.607 68.042 68.868 -0.364 0.000 1.053 127 T HN 0.330 nan 8.240 nan 0.000 0.533 128 Y N 3.340 123.475 120.300 -0.275 0.000 2.650 128 Y HA 0.346 4.884 4.550 -0.020 0.000 0.342 128 Y C 1.051 176.872 175.900 -0.132 0.000 1.110 128 Y CA -0.579 57.415 58.100 -0.176 0.000 1.438 128 Y CB -0.394 37.987 38.460 -0.131 0.000 1.181 128 Y HN 0.245 nan 8.280 nan 0.000 0.526 129 M N 5.515 124.817 119.600 -0.497 0.000 2.503 129 M HA -0.454 4.020 4.480 -0.011 0.000 0.199 129 M C 0.571 176.773 176.300 -0.164 0.000 0.466 129 M CA 1.321 56.425 55.300 -0.326 0.000 0.510 129 M CB -0.965 31.459 32.600 -0.293 0.000 1.858 129 M HN 0.888 nan 8.290 nan 0.000 0.799 130 R N -2.714 117.677 120.500 -0.181 0.000 3.936 130 R HA -0.090 4.243 4.340 -0.011 0.000 0.366 130 R C 0.352 176.537 176.300 -0.191 0.000 1.158 130 R CA 0.681 56.681 56.100 -0.166 0.000 0.969 130 R CB -2.414 27.825 30.300 -0.103 0.000 1.504 130 R HN 1.242 nan 8.270 nan 0.000 0.538 131 G N -0.721 107.970 108.800 -0.181 0.000 3.088 131 G HA2 0.254 4.208 3.960 -0.011 0.000 0.620 131 G HA3 0.254 4.208 3.960 -0.011 0.000 0.620 131 G C -0.559 174.472 174.900 0.217 0.000 1.375 131 G CA -0.505 44.493 45.100 -0.171 0.000 1.016 131 G HN 0.749 nan 8.290 nan 0.000 0.590 132 V N -0.325 119.791 119.914 0.337 0.000 3.102 132 V HA 0.883 4.996 4.120 -0.011 0.000 0.312 132 V C 0.443 176.840 176.094 0.505 0.000 1.135 132 V CA -1.769 60.744 62.300 0.356 0.000 1.022 132 V CB 1.795 33.758 31.823 0.232 0.000 1.056 132 V HN 0.943 nan 8.190 nan 0.000 0.436 133 R N 1.297 121.995 120.500 0.331 0.000 2.594 133 R HA 0.549 4.882 4.340 -0.011 0.000 0.272 133 R C -0.943 175.575 176.300 0.364 0.000 1.074 133 R CA -0.009 56.264 56.100 0.288 0.000 1.105 133 R CB 0.617 31.002 30.300 0.141 0.000 1.008 133 R HN 0.926 nan 8.270 nan 0.000 0.472 134 Y N -1.065 119.315 120.300 0.134 0.000 2.625 134 Y HA 0.632 5.181 4.550 -0.002 0.000 0.338 134 Y C -1.253 174.705 175.900 0.096 0.000 1.123 134 Y CA -1.516 56.663 58.100 0.131 0.000 1.046 134 Y CB 0.920 39.478 38.460 0.162 0.000 1.299 134 Y HN 0.322 nan 8.280 nan 0.000 0.464 135 V N 0.033 119.955 119.914 0.014 0.000 2.962 135 V HA 0.657 4.770 4.120 -0.011 0.000 0.313 135 V C -1.193 174.899 176.094 -0.003 0.000 1.099 135 V CA -0.912 61.330 62.300 -0.096 0.000 0.971 135 V CB 2.073 33.984 31.823 0.146 0.000 1.028 135 V HN 0.896 nan 8.190 nan 0.000 0.430 136 Q N 1.768 121.522 119.800 -0.078 0.000 2.293 136 Q HA 0.651 4.984 4.340 -0.011 0.000 0.261 136 Q C -1.163 174.863 176.000 0.043 0.000 0.960 136 Q CA -0.526 55.275 55.803 -0.003 0.000 0.882 136 Q CB 2.423 31.126 28.738 -0.058 0.000 1.275 136 Q HN 0.780 nan 8.270 nan 0.000 0.445 137 V N 4.773 124.683 119.914 -0.006 0.000 2.313 137 V HA 0.204 4.317 4.120 -0.011 0.000 0.262 137 V C -2.213 173.710 176.094 -0.286 0.000 1.011 137 V CA -1.496 60.766 62.300 -0.065 0.000 0.858 137 V CB 1.160 32.890 31.823 -0.154 0.000 1.104 137 V HN 0.574 nan 8.190 nan 0.000 0.456 138 P HA 0.087 nan 4.420 nan 0.000 0.267 138 P C 0.781 177.816 177.300 -0.442 0.000 1.209 138 P CA 0.418 63.361 63.100 -0.261 0.000 0.763 138 P CB 1.181 32.796 31.700 -0.142 0.000 0.816 139 T N -1.234 112.994 114.554 -0.543 0.000 3.001 139 T HA 0.097 4.440 4.350 -0.011 0.000 0.251 139 T C 0.793 175.347 174.700 -0.242 0.000 1.040 139 T CA 0.187 61.877 62.100 -0.683 0.000 0.985 139 T CB -0.371 67.930 68.868 -0.945 0.000 1.011 139 T HN 0.508 nan 8.240 nan 0.000 0.509 140 T N -0.291 114.163 114.554 -0.167 0.000 2.952 140 T HA 0.617 4.961 4.350 -0.011 0.000 0.286 140 T C 0.958 175.604 174.700 -0.091 0.000 1.024 140 T CA -0.899 61.155 62.100 -0.077 0.000 1.029 140 T CB 1.710 70.539 68.868 -0.064 0.000 1.094 140 T HN -0.035 nan 8.240 nan 0.000 0.515 141 L N 1.489 122.646 121.223 -0.110 0.000 2.046 141 L HA 0.127 4.460 4.340 -0.011 0.000 0.208 141 L C 2.310 179.077 176.870 -0.172 0.000 1.077 141 L CA 1.563 56.281 54.840 -0.204 0.000 0.747 141 L CB -1.049 40.743 42.059 -0.445 0.000 0.896 141 L HN 0.848 nan 8.230 nan 0.000 0.432 142 L N -0.771 120.373 121.223 -0.133 0.000 2.079 142 L HA -0.178 4.155 4.340 -0.011 0.000 0.210 142 L C 2.412 179.243 176.870 -0.065 0.000 1.081 142 L CA 1.660 56.451 54.840 -0.081 0.000 0.752 142 L CB -0.424 41.614 42.059 -0.034 0.000 0.896 142 L HN 0.340 nan 8.230 nan 0.000 0.433 143 A N -0.454 122.319 122.820 -0.077 0.000 1.929 143 A HA -0.172 4.141 4.320 -0.011 0.000 0.216 143 A C 2.206 179.742 177.584 -0.079 0.000 1.176 143 A CA 1.678 53.669 52.037 -0.077 0.000 0.628 143 A CB -0.453 18.486 19.000 -0.100 0.000 0.816 143 A HN 0.519 nan 8.150 nan 0.000 0.444 144 M N -0.178 119.366 119.600 -0.093 0.000 2.175 144 M HA -0.108 4.365 4.480 -0.011 0.000 0.264 144 M C 1.994 178.247 176.300 -0.078 0.000 1.063 144 M CA 1.823 57.070 55.300 -0.088 0.000 1.119 144 M CB -0.302 32.240 32.600 -0.097 0.000 1.377 144 M HN 0.440 nan 8.290 nan 0.000 0.415 145 V N -3.603 116.262 119.914 -0.081 0.000 3.590 145 V HA 0.067 4.180 4.120 -0.011 0.000 0.265 145 V C 0.847 176.919 176.094 -0.036 0.000 1.239 145 V CA 1.439 63.700 62.300 -0.064 0.000 1.117 145 V CB 0.075 31.847 31.823 -0.084 0.000 0.818 145 V HN 0.347 nan 8.190 nan 0.000 0.451 146 D N 0.465 120.844 120.400 -0.034 0.000 2.757 146 D HA 0.012 4.646 4.640 -0.011 0.000 0.142 146 D C 2.078 178.367 176.300 -0.018 0.000 1.491 146 D CA 1.420 55.412 54.000 -0.012 0.000 1.531 146 D CB 0.224 41.033 40.800 0.015 0.000 1.709 146 D HN 0.356 nan 8.370 nan 0.000 0.246 147 S N 0.299 115.987 115.700 -0.020 0.000 2.383 147 S HA -0.183 4.280 4.470 -0.011 0.000 0.229 147 S C 2.023 176.613 174.600 -0.017 0.000 1.030 147 S CA 2.412 60.598 58.200 -0.023 0.000 1.002 147 S CB -0.863 62.315 63.200 -0.036 0.000 0.829 147 S HN 0.323 nan 8.310 nan 0.000 0.467 148 S N 0.714 116.396 115.700 -0.030 0.000 2.515 148 S HA 0.261 4.724 4.470 -0.011 0.000 0.231 148 S C 0.604 175.181 174.600 -0.037 0.000 0.987 148 S CA -0.185 57.998 58.200 -0.027 0.000 0.936 148 S CB -0.753 62.415 63.200 -0.054 0.000 0.766 148 S HN 0.591 nan 8.310 nan 0.000 0.528 149 I N 1.083 121.629 120.570 -0.040 0.000 2.392 149 I HA 0.610 4.773 4.170 -0.011 0.000 0.295 149 I C 1.315 177.409 176.117 -0.039 0.000 0.985 149 I CA 0.123 61.392 61.300 -0.051 0.000 1.221 149 I CB 1.583 39.552 38.000 -0.052 0.000 1.366 149 I HN 0.319 nan 8.210 nan 0.000 0.467 150 G N 3.375 112.147 108.800 -0.047 0.000 2.259 150 G HA2 -0.146 3.808 3.960 -0.011 0.000 0.217 150 G HA3 -0.146 3.808 3.960 -0.011 0.000 0.217 150 G C 1.021 175.915 174.900 -0.011 0.000 1.001 150 G CA -0.129 44.948 45.100 -0.038 0.000 0.627 150 G HN 1.526 nan 8.290 nan 0.000 0.501 151 G N -0.140 108.675 108.800 0.026 0.000 2.179 151 G HA2 -0.287 3.666 3.960 -0.011 0.000 0.260 151 G HA3 -0.287 3.666 3.960 -0.011 0.000 0.260 151 G C 0.261 175.231 174.900 0.115 0.000 0.977 151 G CA 1.324 46.484 45.100 0.099 0.000 0.641 151 G HN 0.947 nan 8.290 nan 0.000 0.533 152 K N 1.577 122.010 120.400 0.055 0.000 2.322 152 K HA 0.495 4.809 4.320 -0.011 0.000 0.283 152 K C 0.648 177.256 176.600 0.014 0.000 1.042 152 K CA 0.721 57.021 56.287 0.021 0.000 0.958 152 K CB 0.728 33.219 32.500 -0.014 0.000 0.984 152 K HN 0.424 nan 8.250 nan 0.000 0.473 153 T N -0.911 113.624 114.554 -0.033 0.000 2.906 153 T HA 0.869 5.212 4.350 -0.011 0.000 0.295 153 T C -0.879 173.658 174.700 -0.271 0.000 1.075 153 T CA -0.902 61.150 62.100 -0.079 0.000 1.005 153 T CB 2.081 70.952 68.868 0.005 0.000 1.136 153 T HN 0.647 nan 8.240 nan 0.000 0.498 154 A N 1.024 123.667 122.820 -0.295 0.000 2.489 154 A HA 0.646 4.959 4.320 -0.011 0.000 0.293 154 A C -1.356 176.100 177.584 -0.213 0.000 1.004 154 A CA -0.853 50.917 52.037 -0.445 0.000 0.626 154 A CB 0.287 19.094 19.000 -0.322 0.000 1.345 154 A HN 1.676 nan 8.150 nan 0.000 0.447 155 I N -1.500 118.967 120.570 -0.171 0.000 3.067 155 I HA 0.777 4.940 4.170 -0.011 0.000 0.312 155 I C -1.001 175.077 176.117 -0.065 0.000 1.073 155 I CA -0.937 60.345 61.300 -0.030 0.000 1.016 155 I CB 1.973 40.029 38.000 0.093 0.000 1.227 155 I HN 0.509 nan 8.210 nan 0.000 0.456 156 D N 1.367 121.743 120.400 -0.041 0.000 2.478 156 D HA 0.564 5.197 4.640 -0.011 0.000 0.263 156 D C -0.220 176.068 176.300 -0.019 0.000 1.153 156 D CA 0.070 54.042 54.000 -0.047 0.000 1.038 156 D CB 1.984 42.758 40.800 -0.042 0.000 1.120 156 D HN 0.844 nan 8.370 nan 0.000 0.564 157 T N -4.115 110.428 114.554 -0.018 0.000 2.841 157 T HA 0.411 4.754 4.350 -0.011 0.000 0.296 157 T C -2.335 172.367 174.700 0.003 0.000 1.166 157 T CA -1.579 60.520 62.100 -0.002 0.000 1.007 157 T CB 1.641 70.510 68.868 0.001 0.000 1.253 157 T HN -0.116 nan 8.240 nan 0.000 0.511 158 P HA 0.044 nan 4.420 nan 0.000 0.218 158 P C 1.501 178.820 177.300 0.031 0.000 1.146 158 P CA 0.778 63.889 63.100 0.018 0.000 0.813 158 P CB -0.006 31.706 31.700 0.019 0.000 0.778 159 L N -2.725 118.521 121.223 0.038 0.000 2.291 159 L HA 0.121 4.454 4.340 -0.011 0.000 0.214 159 L C 1.303 178.200 176.870 0.046 0.000 1.120 159 L CA 0.761 55.641 54.840 0.066 0.000 0.799 159 L CB -0.562 41.536 42.059 0.064 0.000 0.925 159 L HN 0.133 nan 8.230 nan 0.000 0.446 160 G N -1.362 107.442 108.800 0.006 0.000 2.317 160 G HA2 0.103 4.056 3.960 -0.011 0.000 0.293 160 G HA3 0.103 4.056 3.960 -0.011 0.000 0.293 160 G C -1.560 173.298 174.900 -0.069 0.000 1.287 160 G CA -0.855 44.233 45.100 -0.021 0.000 0.850 160 G HN -0.309 nan 8.290 nan 0.000 0.515 161 K N 1.476 121.798 120.400 -0.130 0.000 2.298 161 K HA 0.237 4.551 4.320 -0.011 0.000 0.280 161 K C 0.115 176.566 176.600 -0.249 0.000 1.032 161 K CA -0.438 55.712 56.287 -0.229 0.000 0.958 161 K CB 0.521 32.753 32.500 -0.447 0.000 0.978 161 K HN 0.576 nan 8.250 nan 0.000 0.472 162 N N 2.202 120.778 118.700 -0.207 0.000 2.689 162 N HA -0.221 4.512 4.740 -0.011 0.000 0.263 162 N C 0.500 175.909 175.510 -0.169 0.000 0.987 162 N CA 0.502 53.437 53.050 -0.192 0.000 0.782 162 N CB -1.277 37.091 38.487 -0.199 0.000 0.903 162 N HN 0.525 nan 8.380 nan 0.000 0.547 163 L N -1.230 119.911 121.223 -0.137 0.000 2.375 163 L HA 0.139 4.473 4.340 -0.011 0.000 0.215 163 L C 0.595 177.395 176.870 -0.118 0.000 1.108 163 L CA 0.704 55.478 54.840 -0.109 0.000 0.830 163 L CB 0.099 42.113 42.059 -0.075 0.000 0.959 163 L HN 0.201 nan 8.230 nan 0.000 0.457 164 I N -0.050 120.426 120.570 -0.157 0.000 2.466 164 I HA 0.660 4.823 4.170 -0.011 0.000 0.289 164 I C 0.278 176.082 176.117 -0.521 0.000 1.026 164 I CA -0.208 60.980 61.300 -0.186 0.000 1.078 164 I CB 1.015 38.996 38.000 -0.031 0.000 1.249 164 I HN 0.015 nan 8.210 nan 0.000 0.429 165 G N 3.839 112.238 108.800 -0.668 0.000 2.348 165 G HA2 0.803 4.756 3.960 -0.011 0.000 0.296 165 G HA3 0.803 4.756 3.960 -0.011 0.000 0.296 165 G C -2.141 172.395 174.900 -0.607 0.000 1.258 165 G CA 0.101 44.468 45.100 -1.221 0.000 0.868 165 G HN 0.880 nan 8.290 nan 0.000 0.488 166 A N -1.041 121.551 122.820 -0.379 0.000 2.612 166 A HA 0.675 4.988 4.320 -0.011 0.000 0.293 166 A C -1.509 176.101 177.584 0.043 0.000 1.075 166 A CA -0.559 51.445 52.037 -0.054 0.000 0.680 166 A CB 1.303 20.361 19.000 0.097 0.000 1.279 166 A HN 0.880 nan 8.150 nan 0.000 0.411 167 I N 1.610 122.249 120.570 0.116 0.000 2.312 167 I HA 0.281 4.444 4.170 -0.011 0.000 0.291 167 I C -0.608 175.721 176.117 0.354 0.000 1.031 167 I CA -0.084 61.313 61.300 0.162 0.000 1.293 167 I CB 0.278 38.339 38.000 0.102 0.000 1.403 167 I HN 0.713 nan 8.210 nan 0.000 0.484 168 W N 7.306 128.659 121.300 0.088 0.000 2.835 168 W HA 0.248 4.910 4.660 0.002 0.000 0.326 168 W C -0.872 175.793 176.519 0.244 0.000 1.024 168 W CA -0.662 56.775 57.345 0.154 0.000 1.267 168 W CB 1.745 31.295 29.460 0.150 0.000 1.267 168 W HN 0.429 nan 8.180 nan 0.000 0.412 169 Q N 5.659 125.372 119.800 -0.146 0.000 2.314 169 Q HA 0.243 4.576 4.340 -0.011 0.000 0.258 169 Q C -1.896 173.903 176.000 -0.336 0.000 0.954 169 Q CA -1.522 54.174 55.803 -0.178 0.000 0.890 169 Q CB 0.867 29.475 28.738 -0.216 0.000 1.210 169 Q HN 0.248 nan 8.270 nan 0.000 0.410 170 P HA 0.133 nan 4.420 nan 0.000 0.276 170 P C 0.053 177.071 177.300 -0.470 0.000 1.244 170 P CA -0.212 62.367 63.100 -0.869 0.000 0.801 170 P CB 0.868 32.010 31.700 -0.930 0.000 1.006 171 T N -0.072 114.253 114.554 -0.382 0.000 2.942 171 T HA 0.025 4.368 4.350 -0.011 0.000 0.265 171 T C 0.723 175.293 174.700 -0.216 0.000 1.062 171 T CA 1.243 63.211 62.100 -0.221 0.000 1.139 171 T CB -0.037 68.765 68.868 -0.110 0.000 0.883 171 T HN 0.387 nan 8.240 nan 0.000 0.468 172 K N 0.224 120.457 120.400 -0.279 0.000 2.532 172 K HA 0.581 4.895 4.320 -0.011 0.000 0.265 172 K C -1.540 174.790 176.600 -0.451 0.000 0.948 172 K CA -0.632 55.419 56.287 -0.392 0.000 0.842 172 K CB 2.711 34.898 32.500 -0.522 0.000 1.392 172 K HN 0.008 nan 8.250 nan 0.000 0.436 173 I N 2.407 122.683 120.570 -0.491 0.000 2.468 173 I HA 0.260 4.423 4.170 -0.011 0.000 0.284 173 I C -1.392 174.519 176.117 -0.343 0.000 1.038 173 I CA -0.757 60.345 61.300 -0.331 0.000 1.083 173 I CB 1.055 38.931 38.000 -0.206 0.000 1.223 173 I HN 0.428 nan 8.210 nan 0.000 0.443 174 Y N 6.618 126.918 120.300 -0.001 0.000 2.369 174 Y HA 0.494 5.036 4.550 -0.012 0.000 0.337 174 Y C 0.201 176.101 175.900 0.000 0.000 0.961 174 Y CA -0.668 57.446 58.100 0.024 0.000 1.186 174 Y CB 1.034 39.567 38.460 0.122 0.000 1.139 174 Y HN 0.358 nan 8.280 nan 0.000 0.494 175 I N 3.944 124.570 120.570 0.093 0.000 2.310 175 I HA 0.134 4.298 4.170 -0.011 0.000 0.287 175 I C -0.424 175.693 176.117 0.000 0.000 1.073 175 I CA -0.331 60.982 61.300 0.022 0.000 1.216 175 I CB 0.623 38.593 38.000 -0.049 0.000 1.415 175 I HN 0.530 nan 8.210 nan 0.000 0.480 176 D N 7.049 127.490 120.400 0.069 0.000 2.443 176 D HA 0.218 4.851 4.640 -0.011 0.000 0.221 176 D C 0.988 177.221 176.300 -0.112 0.000 1.097 176 D CA -0.325 53.653 54.000 -0.037 0.000 0.865 176 D CB 1.253 42.024 40.800 -0.048 0.000 1.034 176 D HN 0.430 nan 8.370 nan 0.000 0.511 177 L N 2.593 123.604 121.223 -0.353 0.000 2.447 177 L HA -0.105 4.228 4.340 -0.011 0.000 0.225 177 L C 2.056 178.861 176.870 -0.109 0.000 1.148 177 L CA 0.726 55.324 54.840 -0.404 0.000 0.808 177 L CB -0.118 41.323 42.059 -1.030 0.000 0.928 177 L HN 0.493 nan 8.230 nan 0.000 0.448 178 E N -0.042 120.122 120.200 -0.061 0.000 2.265 178 E HA -0.197 4.146 4.350 -0.011 0.000 0.196 178 E C 1.973 178.591 176.600 0.029 0.000 0.996 178 E CA 0.817 57.269 56.400 0.087 0.000 0.832 178 E CB 0.052 29.750 29.700 -0.003 0.000 0.756 178 E HN 0.401 nan 8.360 nan 0.000 0.491 179 F N 0.446 120.393 119.950 -0.006 0.000 2.269 179 F HA -0.140 4.382 4.527 -0.009 0.000 0.301 179 F C 1.913 177.774 175.800 0.102 0.000 1.082 179 F CA 0.786 58.733 58.000 -0.088 0.000 1.360 179 F CB -0.210 38.615 39.000 -0.291 0.000 1.041 179 F HN 0.046 nan 8.300 nan 0.000 0.512 180 L N -0.439 120.993 121.223 0.349 0.000 2.353 180 L HA -0.157 4.176 4.340 -0.011 0.000 0.220 180 L C 2.273 179.439 176.870 0.494 0.000 1.133 180 L CA 0.708 55.821 54.840 0.454 0.000 0.798 180 L CB -0.623 41.746 42.059 0.518 0.000 0.922 180 L HN 0.079 nan 8.230 nan 0.000 0.445 181 E N 0.189 120.621 120.200 0.386 0.000 2.097 181 E HA -0.210 4.133 4.350 -0.011 0.000 0.196 181 E C 2.115 178.814 176.600 0.166 0.000 1.000 181 E CA 2.070 58.600 56.400 0.218 0.000 0.804 181 E CB -0.298 29.521 29.700 0.199 0.000 0.740 181 E HN 0.577 nan 8.360 nan 0.000 0.454 182 T N -1.484 113.217 114.554 0.244 0.000 3.086 182 T HA 0.154 4.498 4.350 -0.011 0.000 0.250 182 T C 0.792 175.609 174.700 0.195 0.000 1.074 182 T CA -0.428 61.793 62.100 0.201 0.000 0.988 182 T CB -0.072 68.942 68.868 0.244 0.000 0.988 182 T HN -0.115 nan 8.240 nan 0.000 0.530 183 L N 3.404 124.769 121.223 0.237 0.000 2.455 183 L HA 0.390 4.723 4.340 -0.011 0.000 0.272 183 L C -2.417 174.567 176.870 0.189 0.000 1.174 183 L CA -1.889 53.086 54.840 0.224 0.000 0.869 183 L CB 0.231 42.465 42.059 0.291 0.000 1.130 183 L HN -0.033 nan 8.230 nan 0.000 0.474 184 P HA 0.036 nan 4.420 nan 0.000 0.269 184 P C 0.886 178.277 177.300 0.153 0.000 1.209 184 P CA -0.386 62.785 63.100 0.117 0.000 0.776 184 P CB 0.670 32.425 31.700 0.091 0.000 0.876 185 V N 2.958 122.940 119.914 0.114 0.000 2.282 185 V HA -0.279 3.834 4.120 -0.011 0.000 0.249 185 V C 2.443 178.641 176.094 0.173 0.000 1.057 185 V CA 2.070 64.446 62.300 0.127 0.000 1.032 185 V CB -0.964 30.897 31.823 0.063 0.000 0.645 185 V HN 0.646 nan 8.190 nan 0.000 0.447 186 R N -0.258 120.316 120.500 0.124 0.000 2.096 186 R HA -0.171 4.163 4.340 -0.011 0.000 0.235 186 R C 2.313 178.687 176.300 0.122 0.000 1.127 186 R CA 1.521 57.687 56.100 0.111 0.000 0.968 186 R CB -0.116 30.228 30.300 0.074 0.000 0.861 186 R HN 0.510 nan 8.270 nan 0.000 0.440 187 E N 0.031 120.309 120.200 0.130 0.000 2.072 187 E HA -0.191 4.152 4.350 -0.011 0.000 0.191 187 E C 1.657 178.334 176.600 0.129 0.000 0.985 187 E CA 0.913 57.379 56.400 0.109 0.000 0.801 187 E CB -0.419 29.342 29.700 0.101 0.000 0.750 187 E HN 0.312 nan 8.360 nan 0.000 0.452 188 F N 1.582 121.574 119.950 0.070 0.000 2.102 188 F HA -0.149 4.371 4.527 -0.011 0.000 0.298 188 F C 2.205 178.038 175.800 0.055 0.000 1.105 188 F CA 1.205 59.253 58.000 0.080 0.000 1.239 188 F CB -0.263 38.820 39.000 0.139 0.000 0.991 188 F HN -0.101 nan 8.300 nan 0.000 0.474 189 I N 0.304 121.092 120.570 0.363 0.000 2.286 189 I HA -0.328 3.835 4.170 -0.011 0.000 0.248 189 I C 2.181 178.332 176.117 0.057 0.000 1.115 189 I CA 1.649 63.092 61.300 0.239 0.000 1.392 189 I CB -0.709 37.425 38.000 0.224 0.000 1.065 189 I HN 0.251 nan 8.210 nan 0.000 0.418 190 N N 1.412 120.137 118.700 0.042 0.000 2.104 190 N HA -0.161 4.572 4.740 -0.011 0.000 0.190 190 N C 1.866 177.342 175.510 -0.056 0.000 1.024 190 N CA 1.858 54.907 53.050 -0.003 0.000 0.853 190 N CB -0.362 38.136 38.487 0.020 0.000 1.008 190 N HN 0.290 nan 8.380 nan 0.000 0.424 191 G N -0.344 108.390 108.800 -0.111 0.000 2.448 191 G HA2 -0.145 3.808 3.960 -0.011 0.000 0.218 191 G HA3 -0.145 3.808 3.960 -0.011 0.000 0.218 191 G C 1.363 176.130 174.900 -0.221 0.000 1.135 191 G CA 0.429 45.427 45.100 -0.171 0.000 0.784 191 G HN 0.218 nan 8.290 nan 0.000 0.543 192 M N 1.279 120.718 119.600 -0.270 0.000 2.279 192 M HA 0.047 4.521 4.480 -0.011 0.000 0.264 192 M C 2.903 179.055 176.300 -0.246 0.000 1.062 192 M CA 0.943 56.046 55.300 -0.329 0.000 1.099 192 M CB -1.033 31.315 32.600 -0.420 0.000 1.394 192 M HN 0.327 nan 8.290 nan 0.000 0.426 193 A N 0.115 122.841 122.820 -0.157 0.000 1.940 193 A HA -0.155 4.158 4.320 -0.011 0.000 0.219 193 A C 2.080 179.625 177.584 -0.065 0.000 1.176 193 A CA 1.421 53.390 52.037 -0.113 0.000 0.631 193 A CB -0.400 18.529 19.000 -0.117 0.000 0.814 193 A HN 0.442 nan 8.150 nan 0.000 0.446 194 E N -0.265 119.907 120.200 -0.048 0.000 2.158 194 E HA -0.053 4.291 4.350 -0.011 0.000 0.191 194 E C 2.178 178.784 176.600 0.009 0.000 0.982 194 E CA 1.037 57.450 56.400 0.022 0.000 0.823 194 E CB -0.416 29.308 29.700 0.040 0.000 0.766 194 E HN 0.429 nan 8.360 nan 0.000 0.468 195 V N 1.710 121.582 119.914 -0.069 0.000 2.307 195 V HA -0.226 3.887 4.120 -0.011 0.000 0.245 195 V C 2.429 178.495 176.094 -0.047 0.000 1.045 195 V CA 1.371 63.621 62.300 -0.083 0.000 1.024 195 V CB -0.440 31.276 31.823 -0.178 0.000 0.651 195 V HN 0.171 nan 8.190 nan 0.000 0.449 196 I N -0.072 120.449 120.570 -0.081 0.000 2.226 196 I HA -0.268 3.895 4.170 -0.011 0.000 0.245 196 I C 2.626 178.872 176.117 0.215 0.000 1.100 196 I CA 1.820 63.114 61.300 -0.010 0.000 1.374 196 I CB -0.448 37.513 38.000 -0.066 0.000 1.057 196 I HN 0.287 nan 8.210 nan 0.000 0.413 197 K N 0.691 121.223 120.400 0.220 0.000 2.032 197 K HA -0.199 4.114 4.320 -0.011 0.000 0.209 197 K C 2.041 178.833 176.600 0.320 0.000 1.048 197 K CA 2.120 58.643 56.287 0.393 0.000 0.927 197 K CB -0.168 32.508 32.500 0.292 0.000 0.712 197 K HN 0.245 nan 8.250 nan 0.000 0.441 198 T N 0.867 115.536 114.554 0.192 0.000 2.746 198 T HA -0.101 4.242 4.350 -0.011 0.000 0.267 198 T C 1.886 176.625 174.700 0.065 0.000 1.039 198 T CA 1.325 63.514 62.100 0.148 0.000 1.142 198 T CB -0.261 68.683 68.868 0.126 0.000 0.866 198 T HN 0.432 nan 8.240 nan 0.000 0.444 199 A N 1.525 124.400 122.820 0.093 0.000 1.902 199 A HA 0.180 4.494 4.320 -0.011 0.000 0.217 199 A C 2.648 180.305 177.584 0.122 0.000 1.181 199 A CA 1.742 53.838 52.037 0.098 0.000 0.623 199 A CB -1.114 17.981 19.000 0.158 0.000 0.818 199 A HN 0.500 nan 8.150 nan 0.000 0.443 200 A N 0.354 123.306 122.820 0.220 0.000 2.019 200 A HA -0.052 4.261 4.320 -0.011 0.000 0.219 200 A C 1.941 179.375 177.584 -0.250 0.000 1.164 200 A CA 1.468 53.490 52.037 -0.024 0.000 0.644 200 A CB -0.772 18.242 19.000 0.024 0.000 0.805 200 A HN 1.022 nan 8.150 nan 0.000 0.449 201 I N -3.252 117.217 120.570 -0.169 0.000 3.883 201 I HA 0.164 4.327 4.170 -0.011 0.000 0.326 201 I C 1.391 177.401 176.117 -0.177 0.000 1.283 201 I CA 1.007 62.189 61.300 -0.197 0.000 1.161 201 I CB 0.322 38.281 38.000 -0.069 0.000 1.012 201 I HN 0.244 nan 8.210 nan 0.000 0.421 202 S N -0.456 115.093 115.700 -0.252 0.000 2.882 202 S HA 0.218 4.681 4.470 -0.011 0.000 0.258 202 S C 0.708 175.176 174.600 -0.220 0.000 1.081 202 S CA 0.246 58.228 58.200 -0.363 0.000 0.886 202 S CB 0.351 62.974 63.200 -0.962 0.000 0.855 202 S HN 0.352 nan 8.310 nan 0.000 0.467 203 S N 0.624 116.235 115.700 -0.149 0.000 2.689 203 S HA 0.383 4.846 4.470 -0.011 0.000 0.274 203 S C 0.157 174.750 174.600 -0.013 0.000 1.176 203 S CA -0.441 57.712 58.200 -0.079 0.000 1.014 203 S CB 1.676 64.834 63.200 -0.070 0.000 1.071 203 S HN 0.242 nan 8.310 nan 0.000 0.478 204 E N 3.169 123.351 120.200 -0.030 0.000 2.160 204 E HA -0.185 4.158 4.350 -0.011 0.000 0.195 204 E C 1.194 177.842 176.600 0.080 0.000 0.991 204 E CA 1.575 57.975 56.400 0.000 0.000 0.810 204 E CB 0.096 29.773 29.700 -0.038 0.000 0.742 204 E HN 0.884 nan 8.360 nan 0.000 0.466 205 E N 0.071 120.297 120.200 0.044 0.000 2.051 205 E HA -0.205 4.138 4.350 -0.011 0.000 0.192 205 E C 1.979 178.621 176.600 0.069 0.000 0.991 205 E CA 1.372 57.801 56.400 0.049 0.000 0.799 205 E CB -0.034 29.678 29.700 0.019 0.000 0.748 205 E HN 0.062 nan 8.360 nan 0.000 0.449 206 E N 0.087 120.323 120.200 0.060 0.000 2.077 206 E HA -0.190 4.153 4.350 -0.011 0.000 0.193 206 E C 1.638 178.295 176.600 0.095 0.000 0.989 206 E CA 0.997 57.430 56.400 0.055 0.000 0.800 206 E CB -0.348 29.368 29.700 0.026 0.000 0.746 206 E HN 0.258 nan 8.360 nan 0.000 0.452 207 F N 0.538 120.484 119.950 -0.006 0.000 2.134 207 F HA -0.201 4.318 4.527 -0.012 0.000 0.299 207 F C 2.204 178.029 175.800 0.041 0.000 1.097 207 F CA 1.965 59.976 58.000 0.018 0.000 1.264 207 F CB -0.560 38.444 39.000 0.006 0.000 1.001 207 F HN 0.010 nan 8.300 nan 0.000 0.479 208 T N 0.292 114.998 114.554 0.254 0.000 2.746 208 T HA -0.187 4.156 4.350 -0.011 0.000 0.267 208 T C 2.203 176.942 174.700 0.065 0.000 1.039 208 T CA 1.348 63.543 62.100 0.158 0.000 1.142 208 T CB -0.782 68.161 68.868 0.124 0.000 0.866 208 T HN 0.366 nan 8.240 nan 0.000 0.444 209 A N 1.157 124.008 122.820 0.052 0.000 1.908 209 A HA -0.031 4.282 4.320 -0.011 0.000 0.218 209 A C 2.290 179.891 177.584 0.029 0.000 1.181 209 A CA 1.290 53.348 52.037 0.035 0.000 0.627 209 A CB -0.857 18.162 19.000 0.032 0.000 0.818 209 A HN 0.491 nan 8.150 nan 0.000 0.445 210 L N -0.965 120.253 121.223 -0.008 0.000 2.093 210 L HA -0.188 4.145 4.340 -0.011 0.000 0.208 210 L C 2.577 179.494 176.870 0.079 0.000 1.085 210 L CA 1.522 56.377 54.840 0.025 0.000 0.755 210 L CB -0.519 41.456 42.059 -0.140 0.000 0.904 210 L HN 0.475 nan 8.230 nan 0.000 0.435 211 E N -0.022 120.156 120.200 -0.037 0.000 2.106 211 E HA -0.219 4.124 4.350 -0.011 0.000 0.192 211 E C 1.993 178.583 176.600 -0.016 0.000 0.984 211 E CA 1.062 57.447 56.400 -0.024 0.000 0.806 211 E CB 0.038 29.743 29.700 0.009 0.000 0.750 211 E HN 0.508 nan 8.360 nan 0.000 0.458 212 E N 0.279 120.484 120.200 0.009 0.000 2.285 212 E HA -0.046 4.297 4.350 -0.011 0.000 0.194 212 E C 1.093 177.695 176.600 0.003 0.000 0.997 212 E CA 0.509 56.913 56.400 0.007 0.000 0.845 212 E CB 0.047 29.759 29.700 0.021 0.000 0.782 212 E HN 0.294 nan 8.360 nan 0.000 0.491 213 N N 0.059 118.774 118.700 0.025 0.000 2.236 213 N HA 0.129 4.862 4.740 -0.011 0.000 0.196 213 N C 1.487 176.999 175.510 0.004 0.000 1.114 213 N CA 0.129 53.202 53.050 0.039 0.000 0.859 213 N CB 0.488 39.026 38.487 0.085 0.000 0.982 213 N HN 0.011 nan 8.380 nan 0.000 0.493 214 A N 2.156 124.896 122.820 -0.132 0.000 1.869 214 A HA -0.274 4.039 4.320 -0.011 0.000 0.218 214 A C 2.042 179.453 177.584 -0.288 0.000 1.203 214 A CA 1.650 53.376 52.037 -0.518 0.000 0.638 214 A CB -0.628 17.904 19.000 -0.781 0.000 0.831 214 A HN 0.250 nan 8.150 nan 0.000 0.450 215 E N -1.203 118.890 120.200 -0.178 0.000 2.049 215 E HA -0.156 4.187 4.350 -0.011 0.000 0.198 215 E C 2.238 178.811 176.600 -0.046 0.000 1.007 215 E CA 2.048 58.387 56.400 -0.101 0.000 0.809 215 E CB -0.281 29.378 29.700 -0.068 0.000 0.749 215 E HN 0.678 nan 8.360 nan 0.000 0.450 216 T N 0.771 115.315 114.554 -0.017 0.000 2.684 216 T HA -0.169 4.174 4.350 -0.011 0.000 0.267 216 T C 1.925 176.654 174.700 0.049 0.000 1.036 216 T CA 1.279 63.391 62.100 0.020 0.000 1.148 216 T CB -0.263 68.626 68.868 0.034 0.000 0.863 216 T HN 0.118 nan 8.240 nan 0.000 0.436 217 I N 0.332 120.947 120.570 0.075 0.000 2.113 217 I HA -0.138 4.026 4.170 -0.011 0.000 0.238 217 I C 2.361 178.527 176.117 0.081 0.000 1.070 217 I CA 0.926 62.308 61.300 0.137 0.000 1.332 217 I CB -0.383 37.780 38.000 0.272 0.000 1.044 217 I HN 0.137 nan 8.210 nan 0.000 0.402 218 L N 0.935 122.187 121.223 0.049 0.000 2.081 218 L HA -0.241 4.092 4.340 -0.011 0.000 0.212 218 L C 2.392 179.253 176.870 -0.015 0.000 1.080 218 L CA 1.887 56.736 54.840 0.016 0.000 0.754 218 L CB -0.675 41.369 42.059 -0.025 0.000 0.893 218 L HN 0.118 nan 8.230 nan 0.000 0.433 219 K N -1.439 118.953 120.400 -0.013 0.000 2.057 219 K HA -0.071 4.242 4.320 -0.011 0.000 0.206 219 K C 2.044 178.629 176.600 -0.025 0.000 1.050 219 K CA 1.145 57.422 56.287 -0.018 0.000 0.935 219 K CB -0.233 32.260 32.500 -0.012 0.000 0.715 219 K HN 0.402 nan 8.250 nan 0.000 0.439 220 A N 0.945 123.764 122.820 -0.001 0.000 1.930 220 A HA -0.106 4.208 4.320 -0.011 0.000 0.217 220 A C 2.293 179.813 177.584 -0.107 0.000 1.175 220 A CA 1.241 53.271 52.037 -0.011 0.000 0.627 220 A CB -0.509 18.563 19.000 0.120 0.000 0.815 220 A HN 0.067 nan 8.150 nan 0.000 0.443 221 V N -0.165 119.682 119.914 -0.111 0.000 2.427 221 V HA -0.209 3.904 4.120 -0.011 0.000 0.248 221 V C 2.500 178.505 176.094 -0.147 0.000 1.051 221 V CA 2.168 64.336 62.300 -0.221 0.000 1.048 221 V CB -0.715 30.885 31.823 -0.373 0.000 0.666 221 V HN 0.543 nan 8.190 nan 0.000 0.456 222 R N -0.680 119.767 120.500 -0.089 0.000 2.254 222 R HA 0.106 4.439 4.340 -0.011 0.000 0.195 222 R C 1.428 177.694 176.300 -0.057 0.000 0.957 222 R CA -0.214 55.852 56.100 -0.056 0.000 1.024 222 R CB 0.049 30.330 30.300 -0.031 0.000 0.952 222 R HN 0.337 nan 8.270 nan 0.000 0.484 223 R N 1.972 122.430 120.500 -0.069 0.000 2.734 223 R HA -0.032 4.301 4.340 -0.011 0.000 0.266 223 R C -0.439 175.820 176.300 -0.068 0.000 1.044 223 R CA 0.286 56.349 56.100 -0.062 0.000 1.128 223 R CB 0.605 30.867 30.300 -0.063 0.000 1.010 223 R HN -0.159 nan 8.270 nan 0.000 0.461 224 E N 2.705 122.873 120.200 -0.053 0.000 2.194 224 E HA 0.158 4.501 4.350 -0.011 0.000 0.284 224 E C -0.880 175.686 176.600 -0.057 0.000 1.035 224 E CA -0.575 55.795 56.400 -0.049 0.000 0.836 224 E CB 1.359 31.038 29.700 -0.035 0.000 1.070 224 E HN 0.341 nan 8.360 nan 0.000 0.401 225 V N 3.738 123.613 119.914 -0.065 0.000 2.498 225 V HA 0.277 4.391 4.120 -0.011 0.000 0.279 225 V C 0.693 176.754 176.094 -0.054 0.000 1.048 225 V CA -0.745 61.514 62.300 -0.069 0.000 0.967 225 V CB 1.083 32.858 31.823 -0.081 0.000 0.988 225 V HN 0.583 nan 8.190 nan 0.000 0.473 226 T N 5.694 120.213 114.554 -0.058 0.000 2.882 226 T HA 0.324 4.667 4.350 -0.011 0.000 0.287 226 T C -2.417 172.251 174.700 -0.053 0.000 1.014 226 T CA -1.093 60.977 62.100 -0.050 0.000 1.049 226 T CB 0.583 69.420 68.868 -0.051 0.000 1.001 226 T HN 0.536 nan 8.240 nan 0.000 0.525 227 P HA 0.257 nan 4.420 nan 0.000 0.263 227 P C 1.067 178.335 177.300 -0.055 0.000 1.195 227 P CA 0.911 63.989 63.100 -0.037 0.000 0.762 227 P CB 0.171 31.856 31.700 -0.025 0.000 0.799 228 G N 2.277 111.040 108.800 -0.062 0.000 2.308 228 G HA2 -0.184 3.769 3.960 -0.011 0.000 0.221 228 G HA3 -0.184 3.769 3.960 -0.011 0.000 0.221 228 G C 0.101 174.866 174.900 -0.226 0.000 1.032 228 G CA 0.159 45.200 45.100 -0.097 0.000 0.623 228 G HN 0.659 nan 8.290 nan 0.000 0.506 229 E N 1.137 121.198 120.200 -0.232 0.000 2.280 229 E HA 0.672 5.015 4.350 -0.011 0.000 0.264 229 E C -0.580 175.808 176.600 -0.354 0.000 1.064 229 E CA -1.024 55.152 56.400 -0.373 0.000 0.900 229 E CB 0.844 30.422 29.700 -0.204 0.000 1.123 229 E HN 0.428 nan 8.360 nan 0.000 0.418 230 H N 0.731 119.776 119.070 -0.043 0.000 2.463 230 H HA 0.193 4.742 4.556 -0.011 0.000 0.332 230 H C 0.538 175.802 175.328 -0.107 0.000 1.127 230 H CA -0.760 55.257 56.048 -0.052 0.000 1.238 230 H CB 1.595 31.344 29.762 -0.023 0.000 1.478 230 H HN 0.679 nan 8.280 nan 0.000 0.499 231 R N 1.438 121.881 120.500 -0.096 0.000 2.091 231 R HA -0.108 4.225 4.340 -0.011 0.000 0.238 231 R C 0.081 176.132 176.300 -0.416 0.000 1.136 231 R CA 1.522 57.396 56.100 -0.376 0.000 0.959 231 R CB 0.083 29.974 30.300 -0.682 0.000 0.856 231 R HN 0.306 nan 8.270 nan 0.000 0.437 232 F N 1.187 121.198 119.950 0.102 0.000 2.986 232 F HA 0.225 4.745 4.527 -0.012 0.000 0.297 232 F C 1.337 177.188 175.800 0.085 0.000 1.210 232 F CA -0.532 57.523 58.000 0.091 0.000 1.346 232 F CB 0.276 39.361 39.000 0.142 0.000 1.007 232 F HN -0.043 nan 8.300 nan 0.000 0.512 233 E N 1.165 121.463 120.200 0.162 0.000 2.068 233 E HA -0.220 4.123 4.350 -0.011 0.000 0.207 233 E C 2.214 178.877 176.600 0.104 0.000 1.032 233 E CA 1.800 58.273 56.400 0.120 0.000 0.839 233 E CB -0.348 29.375 29.700 0.039 0.000 0.758 233 E HN 0.491 nan 8.360 nan 0.000 0.457 234 G N -0.866 107.991 108.800 0.094 0.000 3.233 234 G HA2 0.014 3.967 3.960 -0.011 0.000 0.234 234 G HA3 0.014 3.967 3.960 -0.011 0.000 0.234 234 G C 0.868 175.824 174.900 0.094 0.000 1.137 234 G CA 0.652 45.798 45.100 0.077 0.000 0.763 234 G HN 0.301 nan 8.290 nan 0.000 0.549 235 T N -3.178 111.460 114.554 0.140 0.000 3.200 235 T HA 0.272 4.615 4.350 -0.011 0.000 0.284 235 T C 1.186 175.971 174.700 0.143 0.000 1.009 235 T CA -0.134 62.047 62.100 0.136 0.000 0.907 235 T CB 0.464 69.424 68.868 0.155 0.000 1.120 235 T HN 0.220 nan 8.240 nan 0.000 0.534 236 E N 1.655 121.952 120.200 0.160 0.000 2.058 236 E HA -0.155 4.188 4.350 -0.011 0.000 0.194 236 E C 2.016 178.715 176.600 0.164 0.000 0.997 236 E CA 1.399 57.919 56.400 0.200 0.000 0.801 236 E CB 0.010 29.799 29.700 0.149 0.000 0.746 236 E HN 0.443 nan 8.360 nan 0.000 0.450 237 E N 0.483 120.752 120.200 0.116 0.000 2.110 237 E HA -0.173 4.171 4.350 -0.011 0.000 0.193 237 E C 2.133 178.774 176.600 0.069 0.000 0.988 237 E CA 0.744 57.198 56.400 0.090 0.000 0.804 237 E CB -0.109 29.631 29.700 0.067 0.000 0.745 237 E HN 0.305 nan 8.360 nan 0.000 0.458 238 I N 0.664 121.274 120.570 0.067 0.000 2.202 238 I HA -0.205 3.958 4.170 -0.011 0.000 0.242 238 I C 2.458 178.599 176.117 0.040 0.000 1.091 238 I CA 0.657 61.990 61.300 0.054 0.000 1.368 238 I CB -1.004 37.035 38.000 0.065 0.000 1.058 238 I HN 0.122 nan 8.210 nan 0.000 0.410 239 L N 1.204 122.447 121.223 0.032 0.000 2.017 239 L HA -0.187 4.146 4.340 -0.011 0.000 0.208 239 L C 2.571 179.422 176.870 -0.033 0.000 1.073 239 L CA 1.925 56.752 54.840 -0.022 0.000 0.745 239 L CB -0.880 41.110 42.059 -0.115 0.000 0.894 239 L HN 0.137 nan 8.230 nan 0.000 0.432 240 K N -1.022 119.379 120.400 0.002 0.000 2.063 240 K HA -0.179 4.134 4.320 -0.011 0.000 0.208 240 K C 1.978 178.567 176.600 -0.018 0.000 1.048 240 K CA 1.354 57.630 56.287 -0.019 0.000 0.928 240 K CB -0.193 32.328 32.500 0.036 0.000 0.713 240 K HN 0.429 nan 8.250 nan 0.000 0.442 241 A N 1.454 124.276 122.820 0.004 0.000 1.902 241 A HA -0.148 4.165 4.320 -0.011 0.000 0.217 241 A C 2.022 179.600 177.584 -0.009 0.000 1.181 241 A CA 1.211 53.250 52.037 0.003 0.000 0.623 241 A CB -0.404 18.606 19.000 0.016 0.000 0.818 241 A HN 0.214 nan 8.150 nan 0.000 0.443 242 R N -0.248 120.244 120.500 -0.014 0.000 2.081 242 R HA -0.026 4.307 4.340 -0.011 0.000 0.235 242 R C 1.999 178.270 176.300 -0.048 0.000 1.131 242 R CA 1.385 57.469 56.100 -0.028 0.000 0.960 242 R CB -0.885 29.397 30.300 -0.030 0.000 0.856 242 R HN 0.658 nan 8.270 nan 0.000 0.436 243 I N 0.504 121.035 120.570 -0.064 0.000 2.202 243 I HA -0.249 3.914 4.170 -0.011 0.000 0.242 243 I C 1.957 178.042 176.117 -0.053 0.000 1.091 243 I CA 0.852 62.105 61.300 -0.079 0.000 1.368 243 I CB -0.255 37.681 38.000 -0.107 0.000 1.058 243 I HN 0.012 nan 8.210 nan 0.000 0.410 244 L N 0.794 121.991 121.223 -0.043 0.000 2.141 244 L HA -0.116 4.217 4.340 -0.011 0.000 0.209 244 L C 2.650 179.517 176.870 -0.006 0.000 1.094 244 L CA 1.848 56.672 54.840 -0.027 0.000 0.763 244 L CB -1.245 40.799 42.059 -0.024 0.000 0.908 244 L HN 0.184 nan 8.230 nan 0.000 0.437 245 A N -1.895 120.923 122.820 -0.003 0.000 1.902 245 A HA -0.218 4.095 4.320 -0.011 0.000 0.217 245 A C 2.619 180.227 177.584 0.041 0.000 1.181 245 A CA 1.965 54.011 52.037 0.015 0.000 0.623 245 A CB -0.782 18.221 19.000 0.004 0.000 0.818 245 A HN 0.396 nan 8.150 nan 0.000 0.443 246 S N -0.617 115.096 115.700 0.022 0.000 2.355 246 S HA 0.018 4.481 4.470 -0.011 0.000 0.222 246 S C 2.250 176.882 174.600 0.053 0.000 1.031 246 S CA 1.462 59.688 58.200 0.043 0.000 0.993 246 S CB -0.522 62.677 63.200 -0.001 0.000 0.859 246 S HN 0.806 nan 8.310 nan 0.000 0.453 247 A N 2.168 124.996 122.820 0.013 0.000 1.883 247 A HA -0.146 4.167 4.320 -0.011 0.000 0.217 247 A C 2.253 179.849 177.584 0.019 0.000 1.186 247 A CA 1.607 53.644 52.037 -0.000 0.000 0.624 247 A CB -0.719 18.265 19.000 -0.026 0.000 0.822 247 A HN 0.605 nan 8.150 nan 0.000 0.444 248 R N -1.863 118.659 120.500 0.035 0.000 2.083 248 R HA -0.182 4.152 4.340 -0.011 0.000 0.237 248 R C 2.289 178.647 176.300 0.096 0.000 1.137 248 R CA 1.759 57.890 56.100 0.051 0.000 0.951 248 R CB -0.606 29.722 30.300 0.046 0.000 0.851 248 R HN 0.795 nan 8.270 nan 0.000 0.434 249 H N 1.093 120.192 119.070 0.048 0.000 2.389 249 H HA -0.070 4.479 4.556 -0.011 0.000 0.299 249 H C 2.059 177.455 175.328 0.113 0.000 1.081 249 H CA 1.843 57.949 56.048 0.096 0.000 1.345 249 H CB 0.097 29.899 29.762 0.068 0.000 1.393 249 H HN 0.029 nan 8.280 nan 0.000 0.520 250 K N -0.246 120.154 120.400 -0.000 0.000 2.057 250 K HA -0.083 4.230 4.320 -0.011 0.000 0.206 250 K C 2.288 178.828 176.600 -0.100 0.000 1.050 250 K CA 1.011 57.257 56.287 -0.069 0.000 0.935 250 K CB -0.242 32.249 32.500 -0.015 0.000 0.715 250 K HN 0.320 nan 8.250 nan 0.000 0.439 251 A N 0.493 123.283 122.820 -0.050 0.000 1.908 251 A HA -0.217 4.097 4.320 -0.011 0.000 0.218 251 A C 2.073 179.625 177.584 -0.054 0.000 1.181 251 A CA 1.618 53.627 52.037 -0.047 0.000 0.627 251 A CB -0.936 18.053 19.000 -0.018 0.000 0.818 251 A HN 0.631 nan 8.150 nan 0.000 0.445 252 Y N 0.723 120.937 120.300 -0.143 0.000 2.145 252 Y HA -0.160 4.383 4.550 -0.010 0.000 0.286 252 Y C 2.226 178.024 175.900 -0.169 0.000 1.145 252 Y CA 1.893 59.907 58.100 -0.143 0.000 1.148 252 Y CB -0.555 37.818 38.460 -0.144 0.000 0.981 252 Y HN 0.047 nan 8.280 nan 0.000 0.507 253 V N -0.617 118.981 119.914 -0.527 0.000 2.295 253 V HA -0.288 3.826 4.120 -0.011 0.000 0.246 253 V C 2.445 178.326 176.094 -0.354 0.000 1.049 253 V CA 1.770 63.746 62.300 -0.540 0.000 1.024 253 V CB -0.968 30.646 31.823 -0.349 0.000 0.648 253 V HN 0.364 nan 8.190 nan 0.000 0.447 254 V N -0.177 119.595 119.914 -0.236 0.000 2.343 254 V HA -0.235 3.879 4.120 -0.011 0.000 0.247 254 V C 2.579 178.572 176.094 -0.167 0.000 1.051 254 V CA 2.298 64.501 62.300 -0.162 0.000 1.036 254 V CB -0.557 31.199 31.823 -0.113 0.000 0.654 254 V HN 0.553 nan 8.190 nan 0.000 0.451 255 S N 0.071 115.659 115.700 -0.187 0.000 2.399 255 S HA -0.135 4.328 4.470 -0.011 0.000 0.231 255 S C 2.048 176.537 174.600 -0.185 0.000 1.022 255 S CA 1.362 59.469 58.200 -0.155 0.000 0.983 255 S CB -0.325 62.805 63.200 -0.117 0.000 0.803 255 S HN 0.664 nan 8.310 nan 0.000 0.480 256 A N 0.118 122.758 122.820 -0.301 0.000 2.123 256 A HA 0.138 4.451 4.320 -0.011 0.000 0.214 256 A C 0.795 178.269 177.584 -0.184 0.000 1.152 256 A CA 0.795 52.667 52.037 -0.276 0.000 0.728 256 A CB 0.154 18.877 19.000 -0.462 0.000 0.814 256 A HN 0.373 nan 8.150 nan 0.000 0.464 257 D N -1.439 118.860 120.400 -0.168 0.000 3.036 257 D HA 0.060 4.694 4.640 -0.011 0.000 0.244 257 D C 0.501 176.746 176.300 -0.093 0.000 1.337 257 D CA -0.165 53.768 54.000 -0.112 0.000 0.829 257 D CB -0.200 40.535 40.800 -0.108 0.000 1.478 257 D HN 0.270 nan 8.370 nan 0.000 0.570 258 E N 1.112 121.264 120.200 -0.080 0.000 2.070 258 E HA -0.174 4.170 4.350 -0.011 0.000 0.197 258 E C 0.786 177.362 176.600 -0.040 0.000 1.004 258 E CA 0.977 57.340 56.400 -0.061 0.000 0.805 258 E CB 0.297 29.967 29.700 -0.049 0.000 0.744 258 E HN 0.287 nan 8.360 nan 0.000 0.451 259 R N 0.510 120.991 120.500 -0.031 0.000 2.568 259 R HA 0.087 4.420 4.340 -0.011 0.000 0.288 259 R C -0.503 175.784 176.300 -0.023 0.000 1.077 259 R CA 0.163 56.252 56.100 -0.018 0.000 1.102 259 R CB 0.052 30.348 30.300 -0.006 0.000 1.278 259 R HN 0.229 nan 8.270 nan 0.000 0.560 260 E N -0.002 120.178 120.200 -0.033 0.000 2.222 260 E HA -0.203 4.140 4.350 -0.011 0.000 0.189 260 E C 0.579 177.165 176.600 -0.023 0.000 1.415 260 E CA 0.286 56.667 56.400 -0.031 0.000 0.689 260 E CB -0.908 28.777 29.700 -0.024 0.000 1.107 260 E HN 0.643 nan 8.360 nan 0.000 0.350 261 G N 0.395 109.178 108.800 -0.027 0.000 2.838 261 G HA2 0.397 4.351 3.960 -0.011 0.000 0.210 261 G HA3 0.397 4.351 3.960 -0.011 0.000 0.210 261 G C 0.818 175.707 174.900 -0.019 0.000 1.153 261 G CA 0.752 45.840 45.100 -0.021 0.000 0.778 261 G HN 0.651 nan 8.290 nan 0.000 0.539 262 G N -0.050 108.735 108.800 -0.025 0.000 3.645 262 G HA2 0.079 4.032 3.960 -0.011 0.000 0.122 262 G HA3 0.079 4.032 3.960 -0.011 0.000 0.122 262 G C 0.995 175.881 174.900 -0.023 0.000 1.252 262 G CA 0.429 45.517 45.100 -0.020 0.000 1.225 262 G HN 0.145 nan 8.290 nan 0.000 0.541 263 L N 1.577 122.776 121.223 -0.039 0.000 2.081 263 L HA 0.102 4.435 4.340 -0.011 0.000 0.212 263 L C 2.648 179.490 176.870 -0.045 0.000 1.080 263 L CA 2.640 57.454 54.840 -0.044 0.000 0.754 263 L CB -0.353 41.656 42.059 -0.084 0.000 0.893 263 L HN 0.395 nan 8.230 nan 0.000 0.433 264 R N -0.510 119.953 120.500 -0.061 0.000 2.200 264 R HA -0.181 4.152 4.340 -0.011 0.000 0.234 264 R C 2.014 178.297 176.300 -0.027 0.000 1.127 264 R CA 1.575 57.640 56.100 -0.058 0.000 0.989 264 R CB -0.382 29.879 30.300 -0.065 0.000 0.869 264 R HN 0.614 nan 8.270 nan 0.000 0.459 265 N N 0.223 118.918 118.700 -0.009 0.000 2.132 265 N HA -0.214 4.519 4.740 -0.011 0.000 0.191 265 N C 1.571 177.104 175.510 0.038 0.000 1.015 265 N CA 1.325 54.384 53.050 0.015 0.000 0.864 265 N CB -0.155 38.349 38.487 0.029 0.000 1.006 265 N HN 0.240 nan 8.380 nan 0.000 0.430 266 L N 0.820 122.071 121.223 0.045 0.000 2.187 266 L HA -0.177 4.157 4.340 -0.011 0.000 0.213 266 L C 1.892 178.829 176.870 0.111 0.000 1.100 266 L CA 0.854 55.745 54.840 0.085 0.000 0.765 266 L CB -0.443 41.663 42.059 0.080 0.000 0.904 266 L HN 0.283 nan 8.230 nan 0.000 0.437 267 L N -0.648 120.604 121.223 0.048 0.000 2.465 267 L HA -0.119 4.214 4.340 -0.011 0.000 0.224 267 L C 1.776 178.583 176.870 -0.104 0.000 1.145 267 L CA 0.688 55.538 54.840 0.016 0.000 0.834 267 L CB -0.504 41.536 42.059 -0.031 0.000 0.944 267 L HN 0.370 nan 8.230 nan 0.000 0.451 268 N N -0.672 117.976 118.700 -0.087 0.000 2.314 268 N HA -0.062 4.671 4.740 -0.011 0.000 0.200 268 N C 0.063 175.627 175.510 0.091 0.000 1.135 268 N CA -0.354 52.576 53.050 -0.200 0.000 0.835 268 N CB 0.284 38.730 38.487 -0.068 0.000 0.989 268 N HN 0.190 nan 8.380 nan 0.000 0.478 269 W N 1.062 122.378 121.300 0.026 0.000 2.257 269 W HA 0.135 4.789 4.660 -0.011 0.000 0.337 269 W C 1.330 177.953 176.519 0.172 0.000 1.321 269 W CA 1.377 58.772 57.345 0.083 0.000 1.267 269 W CB 0.026 29.524 29.460 0.063 0.000 1.187 269 W HN 0.279 nan 8.180 nan 0.000 0.565 270 G N 3.381 111.817 108.800 -0.606 0.000 2.212 270 G HA2 -0.420 3.534 3.960 -0.011 0.000 0.266 270 G HA3 -0.420 3.534 3.960 -0.011 0.000 0.266 270 G C 0.776 175.442 174.900 -0.391 0.000 0.978 270 G CA 0.772 45.480 45.100 -0.654 0.000 0.632 270 G HN 0.723 nan 8.290 nan 0.000 0.537 271 H N 0.310 119.189 119.070 -0.317 0.000 2.562 271 H HA 0.348 4.896 4.556 -0.013 0.000 0.267 271 H C 2.654 177.838 175.328 -0.239 0.000 0.959 271 H CA 1.286 57.107 56.048 -0.378 0.000 1.204 271 H CB 0.259 29.770 29.762 -0.418 0.000 1.430 271 H HN 0.408 nan 8.280 nan 0.000 0.545 272 S N -0.096 115.594 115.700 -0.017 0.000 2.368 272 S HA -0.050 4.413 4.470 -0.011 0.000 0.224 272 S C 2.048 176.639 174.600 -0.016 0.000 1.029 272 S CA 1.034 59.245 58.200 0.019 0.000 0.988 272 S CB 0.027 63.243 63.200 0.027 0.000 0.838 272 S HN 0.324 nan 8.310 nan 0.000 0.462 273 I N 1.076 121.600 120.570 -0.077 0.000 2.585 273 I HA 0.021 4.184 4.170 -0.011 0.000 0.254 273 I C 2.625 178.671 176.117 -0.119 0.000 1.129 273 I CA 0.673 61.921 61.300 -0.086 0.000 1.455 273 I CB -0.682 37.255 38.000 -0.106 0.000 1.111 273 I HN 0.346 nan 8.210 nan 0.000 0.433 274 G N 0.112 108.782 108.800 -0.216 0.000 2.440 274 G HA2 -0.256 3.697 3.960 -0.011 0.000 0.218 274 G HA3 -0.256 3.697 3.960 -0.011 0.000 0.218 274 G C 1.439 176.252 174.900 -0.145 0.000 1.154 274 G CA 0.875 45.801 45.100 -0.291 0.000 0.767 274 G HN 0.435 nan 8.290 nan 0.000 0.552 275 H N 0.131 119.148 119.070 -0.089 0.000 2.428 275 H HA 0.161 4.713 4.556 -0.007 0.000 0.296 275 H C 2.909 178.229 175.328 -0.013 0.000 1.062 275 H CA 0.407 56.449 56.048 -0.010 0.000 1.350 275 H CB 0.213 30.005 29.762 0.049 0.000 1.403 275 H HN 0.439 nan 8.280 nan 0.000 0.533 276 A N 0.812 123.691 122.820 0.098 0.000 1.930 276 A HA -0.121 4.192 4.320 -0.011 0.000 0.217 276 A C 2.270 179.869 177.584 0.025 0.000 1.175 276 A CA 1.119 53.187 52.037 0.052 0.000 0.627 276 A CB -0.471 18.545 19.000 0.027 0.000 0.815 276 A HN 0.316 nan 8.150 nan 0.000 0.443 277 I N -0.970 119.596 120.570 -0.006 0.000 2.286 277 I HA -0.197 3.967 4.170 -0.011 0.000 0.245 277 I C 2.518 178.629 176.117 -0.008 0.000 1.104 277 I CA 1.543 62.825 61.300 -0.030 0.000 1.397 277 I CB -0.279 37.680 38.000 -0.069 0.000 1.072 277 I HN 0.490 nan 8.210 nan 0.000 0.417 278 E N 1.411 121.621 120.200 0.016 0.000 2.118 278 E HA -0.254 4.089 4.350 -0.011 0.000 0.195 278 E C 2.251 178.875 176.600 0.040 0.000 0.992 278 E CA 1.293 57.718 56.400 0.043 0.000 0.804 278 E CB -0.024 29.747 29.700 0.119 0.000 0.741 278 E HN 0.476 nan 8.360 nan 0.000 0.458 279 A N 0.597 123.443 122.820 0.043 0.000 1.978 279 A HA -0.175 4.138 4.320 -0.011 0.000 0.220 279 A C 2.039 179.639 177.584 0.026 0.000 1.170 279 A CA 1.405 53.462 52.037 0.032 0.000 0.636 279 A CB -0.445 18.581 19.000 0.042 0.000 0.810 279 A HN 0.353 nan 8.150 nan 0.000 0.448 280 I N -1.224 119.357 120.570 0.019 0.000 2.628 280 I HA -0.040 4.123 4.170 -0.011 0.000 0.255 280 I C 1.828 177.948 176.117 0.004 0.000 1.119 280 I CA 0.591 61.896 61.300 0.009 0.000 1.448 280 I CB -0.142 37.854 38.000 -0.006 0.000 1.133 280 I HN 0.179 nan 8.210 nan 0.000 0.438 281 L N -0.009 121.214 121.223 0.001 0.000 2.558 281 L HA 0.065 4.398 4.340 -0.011 0.000 0.225 281 L C 1.274 178.150 176.870 0.009 0.000 1.128 281 L CA 0.129 54.969 54.840 0.001 0.000 0.868 281 L CB -0.467 41.586 42.059 -0.010 0.000 1.006 281 L HN 0.184 nan 8.230 nan 0.000 0.454 282 T N 1.333 115.896 114.554 0.015 0.000 2.898 282 T HA 0.151 4.494 4.350 -0.011 0.000 0.301 282 T C -1.560 173.149 174.700 0.015 0.000 1.049 282 T CA -1.188 60.924 62.100 0.020 0.000 1.095 282 T CB 1.116 69.999 68.868 0.027 0.000 0.976 282 T HN 0.013 nan 8.240 nan 0.000 0.539 283 P HA 0.173 nan 4.420 nan 0.000 0.262 283 P C 0.532 177.842 177.300 0.016 0.000 1.304 283 P CA 0.102 63.211 63.100 0.017 0.000 0.859 283 P CB 0.435 32.144 31.700 0.014 0.000 1.310 284 Q N -0.116 119.693 119.800 0.014 0.000 2.079 284 Q HA 0.024 4.358 4.340 -0.011 0.000 0.200 284 Q C 0.917 176.925 176.000 0.013 0.000 0.974 284 Q CA 1.143 56.954 55.803 0.013 0.000 0.840 284 Q CB -0.166 28.578 28.738 0.011 0.000 0.898 284 Q HN 0.256 nan 8.270 nan 0.000 0.430 285 I N 1.295 121.871 120.570 0.011 0.000 2.359 285 I HA 0.202 4.365 4.170 -0.011 0.000 0.294 285 I C 0.127 176.253 176.117 0.015 0.000 0.987 285 I CA -0.784 60.519 61.300 0.006 0.000 1.225 285 I CB 0.662 38.658 38.000 -0.007 0.000 1.366 285 I HN 0.103 nan 8.210 nan 0.000 0.466 286 L N 4.330 125.564 121.223 0.017 0.000 2.476 286 L HA 0.107 4.441 4.340 -0.011 0.000 0.255 286 L C 1.784 178.680 176.870 0.042 0.000 1.218 286 L CA -0.307 54.556 54.840 0.039 0.000 0.819 286 L CB 0.013 42.095 42.059 0.037 0.000 1.119 286 L HN 0.606 nan 8.230 nan 0.000 0.485 287 H N 0.640 119.700 119.070 -0.017 0.000 2.326 287 H HA -0.088 4.462 4.556 -0.009 0.000 0.301 287 H C 1.796 177.078 175.328 -0.075 0.000 1.081 287 H CA 1.874 57.906 56.048 -0.026 0.000 1.334 287 H CB -0.093 29.674 29.762 0.009 0.000 1.385 287 H HN 0.739 nan 8.280 nan 0.000 0.504 288 G N -0.114 108.620 108.800 -0.110 0.000 2.408 288 G HA2 -0.224 3.729 3.960 -0.011 0.000 0.217 288 G HA3 -0.224 3.729 3.960 -0.011 0.000 0.217 288 G C 1.540 176.327 174.900 -0.189 0.000 1.150 288 G CA 0.768 45.762 45.100 -0.177 0.000 0.776 288 G HN 0.528 nan 8.290 nan 0.000 0.542 289 E N -0.524 119.603 120.200 -0.121 0.000 2.110 289 E HA -0.102 4.241 4.350 -0.011 0.000 0.193 289 E C 2.527 179.038 176.600 -0.149 0.000 0.988 289 E CA 0.977 57.317 56.400 -0.099 0.000 0.804 289 E CB -0.177 29.494 29.700 -0.048 0.000 0.745 289 E HN 0.433 nan 8.360 nan 0.000 0.458 290 C N 0.156 119.339 119.300 -0.193 0.000 2.450 290 C HA -0.025 4.428 4.460 -0.011 0.000 0.279 290 C C 2.667 177.451 174.990 -0.343 0.000 1.335 290 C CA 0.077 58.962 59.018 -0.223 0.000 1.749 290 C CB -0.459 27.168 27.740 -0.188 0.000 1.963 290 C HN 0.250 nan 8.230 nan 0.000 0.501 291 V N 1.355 120.974 119.914 -0.491 0.000 2.515 291 V HA -0.162 3.952 4.120 -0.011 0.000 0.250 291 V C 2.674 178.524 176.094 -0.407 0.000 1.058 291 V CA 2.018 63.961 62.300 -0.595 0.000 1.064 291 V CB -1.099 30.289 31.823 -0.726 0.000 0.675 291 V HN 0.581 nan 8.190 nan 0.000 0.461 292 A N 0.289 122.940 122.820 -0.282 0.000 1.877 292 A HA -0.192 4.121 4.320 -0.011 0.000 0.216 292 A C 2.148 179.618 177.584 -0.190 0.000 1.186 292 A CA 2.034 53.954 52.037 -0.195 0.000 0.620 292 A CB -0.531 18.400 19.000 -0.115 0.000 0.822 292 A HN 0.506 nan 8.150 nan 0.000 0.443 293 I N -0.304 120.161 120.570 -0.176 0.000 2.286 293 I HA -0.178 3.986 4.170 -0.011 0.000 0.248 293 I C 2.663 178.665 176.117 -0.191 0.000 1.115 293 I CA 1.062 62.274 61.300 -0.147 0.000 1.392 293 I CB -0.658 37.269 38.000 -0.122 0.000 1.065 293 I HN 0.395 nan 8.210 nan 0.000 0.418 294 G N 0.610 109.253 108.800 -0.262 0.000 2.432 294 G HA2 -0.212 3.741 3.960 -0.011 0.000 0.219 294 G HA3 -0.212 3.741 3.960 -0.011 0.000 0.219 294 G C 1.749 176.413 174.900 -0.395 0.000 1.135 294 G CA 0.446 45.365 45.100 -0.303 0.000 0.767 294 G HN 0.224 nan 8.290 nan 0.000 0.550 295 M N -0.051 119.244 119.600 -0.508 0.000 2.132 295 M HA -0.038 4.436 4.480 -0.011 0.000 0.263 295 M C 2.679 178.773 176.300 -0.344 0.000 1.065 295 M CA 0.886 55.718 55.300 -0.779 0.000 1.122 295 M CB -0.217 31.903 32.600 -0.800 0.000 1.365 295 M HN 0.118 nan 8.290 nan 0.000 0.411 296 V N 0.419 120.227 119.914 -0.177 0.000 2.307 296 V HA -0.249 3.864 4.120 -0.011 0.000 0.245 296 V C 2.393 178.465 176.094 -0.036 0.000 1.045 296 V CA 1.518 63.790 62.300 -0.047 0.000 1.024 296 V CB -0.707 31.096 31.823 -0.032 0.000 0.651 296 V HN 0.366 nan 8.190 nan 0.000 0.449 297 K N 0.242 120.594 120.400 -0.081 0.000 2.097 297 K HA -0.167 4.147 4.320 -0.011 0.000 0.206 297 K C 2.016 178.595 176.600 -0.035 0.000 1.049 297 K CA 1.470 57.721 56.287 -0.061 0.000 0.933 297 K CB -0.358 32.090 32.500 -0.086 0.000 0.717 297 K HN 0.603 nan 8.250 nan 0.000 0.442 298 E N 0.272 120.437 120.200 -0.058 0.000 2.216 298 E HA -0.050 4.293 4.350 -0.011 0.000 0.192 298 E C 1.957 178.664 176.600 0.178 0.000 0.988 298 E CA 0.667 57.087 56.400 0.034 0.000 0.834 298 E CB 0.009 29.689 29.700 -0.034 0.000 0.772 298 E HN 0.255 nan 8.360 nan 0.000 0.479 299 A N 1.632 124.578 122.820 0.209 0.000 1.898 299 A HA -0.200 4.113 4.320 -0.011 0.000 0.216 299 A C 1.933 179.593 177.584 0.126 0.000 1.181 299 A CA 1.166 53.355 52.037 0.253 0.000 0.620 299 A CB -0.288 18.881 19.000 0.281 0.000 0.819 299 A HN 0.120 nan 8.150 nan 0.000 0.442 300 E N -0.745 119.505 120.200 0.084 0.000 2.077 300 E HA -0.197 4.146 4.350 -0.011 0.000 0.193 300 E C 1.926 178.569 176.600 0.072 0.000 0.989 300 E CA 1.236 57.672 56.400 0.059 0.000 0.800 300 E CB -0.235 29.481 29.700 0.027 0.000 0.746 300 E HN 0.507 nan 8.360 nan 0.000 0.452 301 L N 0.804 122.063 121.223 0.060 0.000 2.083 301 L HA -0.117 4.216 4.340 -0.011 0.000 0.209 301 L C 2.156 179.083 176.870 0.095 0.000 1.083 301 L CA 1.957 56.839 54.840 0.069 0.000 0.752 301 L CB -0.489 41.595 42.059 0.042 0.000 0.899 301 L HN 0.017 nan 8.230 nan 0.000 0.433 302 A N -0.478 122.386 122.820 0.073 0.000 1.930 302 A HA -0.208 4.105 4.320 -0.011 0.000 0.217 302 A C 2.549 180.132 177.584 -0.002 0.000 1.175 302 A CA 1.595 53.640 52.037 0.014 0.000 0.627 302 A CB -0.631 18.383 19.000 0.022 0.000 0.815 302 A HN 0.508 nan 8.150 nan 0.000 0.443 303 R N -1.185 119.337 120.500 0.037 0.000 2.075 303 R HA -0.206 4.127 4.340 -0.011 0.000 0.232 303 R C 2.133 178.453 176.300 0.032 0.000 1.126 303 R CA 1.884 57.998 56.100 0.024 0.000 0.963 303 R CB -0.505 29.818 30.300 0.039 0.000 0.858 303 R HN 0.725 nan 8.270 nan 0.000 0.435 304 H N 0.440 119.497 119.070 -0.021 0.000 2.387 304 H HA -0.069 4.480 4.556 -0.011 0.000 0.299 304 H C 1.509 176.816 175.328 -0.035 0.000 1.099 304 H CA 1.796 57.831 56.048 -0.021 0.000 1.315 304 H CB -0.104 29.649 29.762 -0.014 0.000 1.380 304 H HN 0.199 nan 8.280 nan 0.000 0.513 305 L N -0.455 120.725 121.223 -0.070 0.000 2.612 305 L HA 0.176 4.509 4.340 -0.011 0.000 0.230 305 L C 1.572 178.348 176.870 -0.156 0.000 1.140 305 L CA 0.428 55.181 54.840 -0.144 0.000 0.896 305 L CB -0.036 41.965 42.059 -0.097 0.000 1.065 305 L HN 0.650 nan 8.230 nan 0.000 0.447 306 G N 0.382 109.105 108.800 -0.128 0.000 2.168 306 G HA2 -0.309 3.644 3.960 -0.011 0.000 0.257 306 G HA3 -0.309 3.644 3.960 -0.011 0.000 0.257 306 G C 0.762 175.600 174.900 -0.103 0.000 0.997 306 G CA 0.663 45.702 45.100 -0.102 0.000 0.708 306 G HN 0.442 nan 8.290 nan 0.000 0.520 307 I N -1.362 119.123 120.570 -0.141 0.000 2.731 307 I HA 0.303 4.467 4.170 -0.011 0.000 0.260 307 I C 1.113 177.176 176.117 -0.091 0.000 1.138 307 I CA 0.274 61.469 61.300 -0.176 0.000 1.461 307 I CB 0.150 37.919 38.000 -0.384 0.000 1.128 307 I HN 0.229 nan 8.210 nan 0.000 0.438 308 L N 0.779 121.961 121.223 -0.068 0.000 2.342 308 L HA 0.437 4.770 4.340 -0.011 0.000 0.271 308 L C -0.187 176.666 176.870 -0.029 0.000 1.008 308 L CA -0.547 54.267 54.840 -0.044 0.000 0.818 308 L CB 1.344 43.384 42.059 -0.031 0.000 1.296 308 L HN -0.164 nan 8.230 nan 0.000 0.427 309 K N 1.848 122.231 120.400 -0.029 0.000 2.326 309 K HA 0.383 4.696 4.320 -0.011 0.000 0.275 309 K C 1.123 177.718 176.600 -0.008 0.000 1.018 309 K CA 0.963 57.239 56.287 -0.020 0.000 0.962 309 K CB 1.215 33.701 32.500 -0.024 0.000 0.953 309 K HN 0.781 nan 8.250 nan 0.000 0.475 310 G N 1.517 110.317 108.800 -0.000 0.000 2.432 310 G HA2 -0.191 3.763 3.960 -0.011 0.000 0.219 310 G HA3 -0.191 3.763 3.960 -0.011 0.000 0.219 310 G C 1.236 176.144 174.900 0.013 0.000 1.135 310 G CA 0.546 45.652 45.100 0.011 0.000 0.767 310 G HN 0.459 nan 8.290 nan 0.000 0.550 311 V N 1.053 120.970 119.914 0.005 0.000 2.515 311 V HA -0.049 4.065 4.120 -0.011 0.000 0.250 311 V C 3.200 179.297 176.094 0.005 0.000 1.058 311 V CA 1.976 64.280 62.300 0.008 0.000 1.064 311 V CB -0.338 31.486 31.823 0.002 0.000 0.675 311 V HN 0.461 nan 8.190 nan 0.000 0.461 312 A N -0.637 122.175 122.820 -0.012 0.000 1.898 312 A HA -0.136 4.178 4.320 -0.011 0.000 0.216 312 A C 2.334 179.919 177.584 0.002 0.000 1.181 312 A CA 1.927 53.942 52.037 -0.036 0.000 0.620 312 A CB -0.569 18.391 19.000 -0.067 0.000 0.819 312 A HN 0.350 nan 8.150 nan 0.000 0.442 313 V N 0.048 119.979 119.914 0.029 0.000 2.295 313 V HA -0.240 3.873 4.120 -0.011 0.000 0.246 313 V C 2.778 178.916 176.094 0.074 0.000 1.049 313 V CA 2.399 64.737 62.300 0.064 0.000 1.024 313 V CB -0.948 30.909 31.823 0.057 0.000 0.648 313 V HN 0.557 nan 8.190 nan 0.000 0.447 314 S N -0.782 114.952 115.700 0.057 0.000 2.383 314 S HA -0.243 4.221 4.470 -0.011 0.000 0.229 314 S C 2.099 176.752 174.600 0.088 0.000 1.030 314 S CA 1.671 59.908 58.200 0.063 0.000 1.002 314 S CB -0.393 62.835 63.200 0.047 0.000 0.829 314 S HN 0.505 nan 8.310 nan 0.000 0.467 315 R N 0.607 121.162 120.500 0.093 0.000 2.092 315 R HA 0.069 4.402 4.340 -0.011 0.000 0.231 315 R C 2.108 178.562 176.300 0.256 0.000 1.119 315 R CA 1.008 57.196 56.100 0.146 0.000 0.970 315 R CB -0.245 30.112 30.300 0.096 0.000 0.864 315 R HN 0.392 nan 8.270 nan 0.000 0.440 316 I N 0.042 120.748 120.570 0.227 0.000 2.252 316 I HA -0.236 3.927 4.170 -0.011 0.000 0.245 316 I C 2.169 178.438 176.117 0.253 0.000 1.102 316 I CA 0.855 62.362 61.300 0.346 0.000 1.385 316 I CB -0.120 38.057 38.000 0.294 0.000 1.064 316 I HN 0.004 nan 8.210 nan 0.000 0.414 317 V N 1.051 121.063 119.914 0.162 0.000 2.332 317 V HA -0.301 3.812 4.120 -0.011 0.000 0.248 317 V C 2.389 178.548 176.094 0.109 0.000 1.055 317 V CA 1.876 64.243 62.300 0.111 0.000 1.038 317 V CB -0.705 31.164 31.823 0.076 0.000 0.651 317 V HN 0.393 nan 8.190 nan 0.000 0.450 318 K N -1.005 119.465 120.400 0.116 0.000 2.148 318 K HA -0.163 4.150 4.320 -0.011 0.000 0.204 318 K C 2.262 178.923 176.600 0.102 0.000 1.050 318 K CA 1.495 57.838 56.287 0.094 0.000 0.942 318 K CB -0.498 32.053 32.500 0.085 0.000 0.724 318 K HN 0.553 nan 8.250 nan 0.000 0.446 319 C N 1.159 120.551 119.300 0.153 0.000 2.446 319 C HA -0.011 4.443 4.460 -0.011 0.000 0.277 319 C C 2.428 177.525 174.990 0.180 0.000 1.275 319 C CA 0.435 59.531 59.018 0.129 0.000 1.727 319 C CB -0.862 26.919 27.740 0.068 0.000 2.010 319 C HN 0.380 nan 8.230 nan 0.000 0.486 320 L N 1.174 122.495 121.223 0.162 0.000 2.017 320 L HA -0.067 4.266 4.340 -0.011 0.000 0.208 320 L C 3.033 179.983 176.870 0.132 0.000 1.073 320 L CA 1.680 56.605 54.840 0.142 0.000 0.745 320 L CB -0.841 41.271 42.059 0.089 0.000 0.894 320 L HN 0.417 nan 8.230 nan 0.000 0.432 321 A N 0.106 122.982 122.820 0.093 0.000 1.933 321 A HA -0.165 4.148 4.320 -0.011 0.000 0.218 321 A C 2.499 180.111 177.584 0.046 0.000 1.175 321 A CA 1.628 53.702 52.037 0.062 0.000 0.628 321 A CB -0.666 18.361 19.000 0.044 0.000 0.814 321 A HN 0.408 nan 8.150 nan 0.000 0.444 322 A N -2.058 120.778 122.820 0.026 0.000 2.070 322 A HA -0.062 4.252 4.320 -0.011 0.000 0.220 322 A C 1.807 179.285 177.584 -0.176 0.000 1.159 322 A CA 1.410 53.394 52.037 -0.088 0.000 0.656 322 A CB -0.610 18.299 19.000 -0.152 0.000 0.800 322 A HN 0.609 nan 8.150 nan 0.000 0.453 323 Y N -1.463 118.847 120.300 0.018 0.000 2.457 323 Y HA 0.356 4.899 4.550 -0.011 0.000 0.263 323 Y C 1.787 177.715 175.900 0.046 0.000 1.164 323 Y CA 0.317 58.440 58.100 0.038 0.000 1.274 323 Y CB 0.430 38.911 38.460 0.035 0.000 1.097 323 Y HN 0.433 nan 8.280 nan 0.000 0.523 324 G N 0.311 109.194 108.800 0.140 0.000 2.157 324 G HA2 -0.254 3.699 3.960 -0.011 0.000 0.239 324 G HA3 -0.254 3.699 3.960 -0.011 0.000 0.239 324 G C -0.027 174.926 174.900 0.088 0.000 0.982 324 G CA -0.167 44.991 45.100 0.098 0.000 0.650 324 G HN 0.191 nan 8.290 nan 0.000 0.527 325 L N 2.227 123.508 121.223 0.097 0.000 2.395 325 L HA 0.448 4.781 4.340 -0.011 0.000 0.269 325 L C -1.190 175.697 176.870 0.029 0.000 1.133 325 L CA -2.041 52.830 54.840 0.052 0.000 0.812 325 L CB 0.831 42.914 42.059 0.040 0.000 1.125 325 L HN -0.005 nan 8.230 nan 0.000 0.452 326 P HA 0.085 nan 4.420 nan 0.000 0.275 326 P C -0.097 177.193 177.300 -0.016 0.000 1.228 326 P CA -0.260 62.837 63.100 -0.005 0.000 0.786 326 P CB 1.077 32.767 31.700 -0.016 0.000 0.927 327 T N -2.793 111.755 114.554 -0.010 0.000 3.091 327 T HA 0.308 4.651 4.350 -0.011 0.000 0.277 327 T C 0.347 175.033 174.700 -0.022 0.000 0.996 327 T CA -0.170 61.921 62.100 -0.014 0.000 0.897 327 T CB -0.446 68.427 68.868 0.009 0.000 1.109 327 T HN 0.629 nan 8.240 nan 0.000 0.534 328 S N -0.189 115.496 115.700 -0.024 0.000 2.578 328 S HA 0.492 4.955 4.470 -0.011 0.000 0.272 328 S C 0.100 174.684 174.600 -0.027 0.000 1.145 328 S CA -0.993 57.192 58.200 -0.026 0.000 0.835 328 S CB 0.549 63.741 63.200 -0.013 0.000 1.104 328 S HN 0.068 nan 8.310 nan 0.000 0.458 329 L N 0.774 121.978 121.223 -0.031 0.000 2.465 329 L HA 0.139 4.472 4.340 -0.011 0.000 0.224 329 L C 1.960 178.827 176.870 -0.005 0.000 1.145 329 L CA 0.791 55.613 54.840 -0.029 0.000 0.834 329 L CB -0.386 41.645 42.059 -0.047 0.000 0.944 329 L HN 0.701 nan 8.230 nan 0.000 0.451 330 K N -0.727 119.674 120.400 0.001 0.000 2.404 330 K HA 0.029 4.342 4.320 -0.011 0.000 0.194 330 K C 0.389 176.994 176.600 0.009 0.000 1.023 330 K CA -0.208 56.086 56.287 0.012 0.000 1.094 330 K CB 0.118 32.626 32.500 0.013 0.000 0.841 330 K HN 0.214 nan 8.250 nan 0.000 0.523 331 D N 0.551 120.952 120.400 0.003 0.000 2.478 331 D HA -0.064 4.570 4.640 -0.011 0.000 0.234 331 D C 1.004 177.308 176.300 0.008 0.000 1.154 331 D CA 0.092 54.095 54.000 0.004 0.000 0.874 331 D CB 1.167 41.968 40.800 0.000 0.000 1.198 331 D HN 0.155 nan 8.370 nan 0.000 0.455 332 A N 5.379 128.204 122.820 0.009 0.000 1.865 332 A HA -0.237 4.076 4.320 -0.011 0.000 0.217 332 A C 2.171 179.761 177.584 0.010 0.000 1.191 332 A CA 1.453 53.496 52.037 0.010 0.000 0.623 332 A CB -0.240 18.766 19.000 0.010 0.000 0.826 332 A HN 0.720 nan 8.150 nan 0.000 0.444 333 R N -0.595 119.911 120.500 0.010 0.000 2.097 333 R HA -0.154 4.179 4.340 -0.011 0.000 0.236 333 R C 2.061 178.366 176.300 0.009 0.000 1.135 333 R CA 1.742 57.849 56.100 0.011 0.000 0.934 333 R CB -0.643 29.665 30.300 0.012 0.000 0.846 333 R HN 0.502 nan 8.270 nan 0.000 0.431 334 I N 1.109 121.682 120.570 0.005 0.000 2.181 334 I HA -0.353 3.810 4.170 -0.011 0.000 0.247 334 I C 2.324 178.446 176.117 0.009 0.000 1.081 334 I CA 1.643 62.945 61.300 0.003 0.000 1.340 334 I CB -1.091 36.906 38.000 -0.004 0.000 1.036 334 I HN 0.223 nan 8.210 nan 0.000 0.417 335 R N 1.453 121.961 120.500 0.012 0.000 2.073 335 R HA -0.169 4.164 4.340 -0.011 0.000 0.234 335 R C 2.222 178.531 176.300 0.015 0.000 1.134 335 R CA 1.695 57.806 56.100 0.018 0.000 0.952 335 R CB -0.660 29.651 30.300 0.017 0.000 0.850 335 R HN 0.613 nan 8.270 nan 0.000 0.433 336 K N 0.390 120.797 120.400 0.012 0.000 2.116 336 K HA 0.025 4.338 4.320 -0.011 0.000 0.203 336 K C 2.237 178.844 176.600 0.011 0.000 1.052 336 K CA 0.859 57.153 56.287 0.011 0.000 0.952 336 K CB -0.367 32.139 32.500 0.010 0.000 0.729 336 K HN 0.059 nan 8.250 nan 0.000 0.446 337 L N 2.083 123.313 121.223 0.011 0.000 2.141 337 L HA -0.054 4.279 4.340 -0.011 0.000 0.209 337 L C 1.703 178.580 176.870 0.011 0.000 1.094 337 L CA 1.445 56.291 54.840 0.011 0.000 0.763 337 L CB -0.570 41.496 42.059 0.011 0.000 0.908 337 L HN 0.447 nan 8.230 nan 0.000 0.437 338 T N -2.350 112.211 114.554 0.012 0.000 3.258 338 T HA 0.491 4.835 4.350 -0.011 0.000 0.259 338 T C 0.563 175.274 174.700 0.018 0.000 0.963 338 T CA -0.336 61.773 62.100 0.014 0.000 0.919 338 T CB 0.047 68.923 68.868 0.013 0.000 1.110 338 T HN 0.164 nan 8.240 nan 0.000 0.550 339 A N 0.927 123.756 122.820 0.015 0.000 2.515 339 A HA 0.486 4.799 4.320 -0.011 0.000 0.276 339 A C 1.573 179.166 177.584 0.015 0.000 1.104 339 A CA 0.296 52.342 52.037 0.014 0.000 0.822 339 A CB -1.436 17.570 19.000 0.010 0.000 1.016 339 A HN 1.827 nan 8.150 nan 0.000 0.530 340 G N 1.775 110.587 108.800 0.019 0.000 2.288 340 G HA2 -0.128 3.825 3.960 -0.011 0.000 0.205 340 G HA3 -0.128 3.825 3.960 -0.011 0.000 0.205 340 G C -0.296 174.621 174.900 0.028 0.000 1.071 340 G CA 0.203 45.314 45.100 0.018 0.000 0.788 340 G HN 0.888 nan 8.290 nan 0.000 0.491 341 K N 0.014 120.441 120.400 0.046 0.000 2.565 341 K HA 0.420 4.733 4.320 -0.011 0.000 0.251 341 K C -1.367 175.298 176.600 0.108 0.000 0.956 341 K CA -0.886 55.435 56.287 0.057 0.000 0.809 341 K CB 1.804 34.322 32.500 0.031 0.000 1.267 341 K HN 0.354 nan 8.250 nan 0.000 0.438 342 H N 2.170 121.235 119.070 -0.008 0.000 2.771 342 H HA 0.338 4.887 4.556 -0.011 0.000 0.361 342 H C -1.301 174.022 175.328 -0.008 0.000 1.108 342 H CA -0.527 55.516 56.048 -0.009 0.000 1.201 342 H CB 1.343 31.100 29.762 -0.010 0.000 1.681 342 H HN 0.662 nan 8.280 nan 0.000 0.534 343 C N 4.736 123.690 119.300 -0.575 0.000 2.200 343 C HA 0.256 4.709 4.460 -0.011 0.000 0.328 343 C C 0.929 175.551 174.990 -0.613 0.000 1.148 343 C CA -0.596 58.171 59.018 -0.418 0.000 1.624 343 C CB -1.321 26.259 27.740 -0.266 0.000 2.167 343 C HN 0.653 nan 8.230 nan 0.000 0.484 344 S N 2.434 117.979 115.700 -0.258 0.000 2.601 344 S HA 0.322 4.786 4.470 -0.011 0.000 0.271 344 S C 1.019 175.592 174.600 -0.045 0.000 1.305 344 S CA -0.625 57.546 58.200 -0.048 0.000 1.022 344 S CB 0.944 64.211 63.200 0.111 0.000 0.940 344 S HN 0.463 nan 8.310 nan 0.000 0.525 345 V N 1.468 121.380 119.914 -0.005 0.000 2.380 345 V HA -0.181 3.932 4.120 -0.011 0.000 0.251 345 V C 2.077 178.181 176.094 0.016 0.000 1.063 345 V CA 2.253 64.550 62.300 -0.004 0.000 1.055 345 V CB -0.909 30.918 31.823 0.007 0.000 0.657 345 V HN 0.851 nan 8.190 nan 0.000 0.455 346 D N -0.671 119.746 120.400 0.028 0.000 2.149 346 D HA -0.154 4.479 4.640 -0.011 0.000 0.201 346 D C 2.219 178.562 176.300 0.072 0.000 0.972 346 D CA 1.154 55.182 54.000 0.047 0.000 0.835 346 D CB -0.158 40.662 40.800 0.033 0.000 0.966 346 D HN 0.401 nan 8.370 nan 0.000 0.476 347 Q N 0.687 120.510 119.800 0.038 0.000 2.119 347 Q HA -0.022 4.311 4.340 -0.011 0.000 0.201 347 Q C 2.213 178.279 176.000 0.111 0.000 0.972 347 Q CA 0.880 56.712 55.803 0.049 0.000 0.847 347 Q CB -0.374 28.361 28.738 -0.004 0.000 0.903 347 Q HN 0.285 nan 8.270 nan 0.000 0.433 348 L N -0.844 120.410 121.223 0.052 0.000 2.056 348 L HA -0.146 4.187 4.340 -0.011 0.000 0.207 348 L C 2.262 179.171 176.870 0.064 0.000 1.078 348 L CA 0.838 55.702 54.840 0.040 0.000 0.749 348 L CB -0.422 41.632 42.059 -0.009 0.000 0.901 348 L HN 0.309 nan 8.230 nan 0.000 0.433 349 M N -1.140 118.502 119.600 0.070 0.000 2.213 349 M HA -0.212 4.262 4.480 -0.011 0.000 0.263 349 M C 2.303 178.657 176.300 0.091 0.000 1.062 349 M CA 1.647 56.984 55.300 0.062 0.000 1.105 349 M CB -1.007 31.627 32.600 0.057 0.000 1.385 349 M HN 0.185 nan 8.290 nan 0.000 0.417 350 F N 1.861 121.807 119.950 -0.006 0.000 2.146 350 F HA -0.180 4.339 4.527 -0.015 0.000 0.298 350 F C 1.925 177.724 175.800 -0.002 0.000 1.096 350 F CA 1.463 59.462 58.000 -0.003 0.000 1.275 350 F CB -0.277 38.721 39.000 -0.003 0.000 1.008 350 F HN 0.202 nan 8.300 nan 0.000 0.480 351 N N 0.253 119.049 118.700 0.160 0.000 2.244 351 N HA -0.141 4.592 4.740 -0.011 0.000 0.183 351 N C 1.817 177.306 175.510 -0.035 0.000 1.016 351 N CA 1.431 54.515 53.050 0.056 0.000 0.866 351 N CB -0.422 38.130 38.487 0.109 0.000 0.980 351 N HN 0.391 nan 8.380 nan 0.000 0.430 352 M N -0.002 119.585 119.600 -0.021 0.000 2.476 352 M HA 0.045 4.519 4.480 -0.011 0.000 0.262 352 M C 1.750 178.012 176.300 -0.064 0.000 1.079 352 M CA 0.551 55.837 55.300 -0.024 0.000 1.104 352 M CB -0.020 32.576 32.600 -0.005 0.000 1.409 352 M HN 0.095 nan 8.290 nan 0.000 0.467 353 A N -0.040 122.698 122.820 -0.136 0.000 2.168 353 A HA 0.007 4.320 4.320 -0.011 0.000 0.215 353 A C 1.828 179.317 177.584 -0.159 0.000 1.152 353 A CA 0.886 52.827 52.037 -0.160 0.000 0.716 353 A CB -0.505 18.345 19.000 -0.250 0.000 0.794 353 A HN 0.482 nan 8.150 nan 0.000 0.465 354 L N -0.291 120.836 121.223 -0.161 0.000 2.607 354 L HA 0.083 4.416 4.340 -0.011 0.000 0.228 354 L C 0.440 177.274 176.870 -0.061 0.000 1.123 354 L CA -0.228 54.539 54.840 -0.122 0.000 0.890 354 L CB 0.055 42.034 42.059 -0.133 0.000 1.103 354 L HN 0.312 nan 8.230 nan 0.000 0.468 355 D N 1.306 121.687 120.400 -0.031 0.000 2.450 355 D HA -0.067 4.566 4.640 -0.011 0.000 0.247 355 D C 0.677 176.980 176.300 0.004 0.000 1.162 355 D CA 0.267 54.276 54.000 0.015 0.000 0.879 355 D CB 1.052 41.873 40.800 0.036 0.000 1.163 355 D HN 0.171 nan 8.370 nan 0.000 0.472 356 K N 2.640 123.048 120.400 0.013 0.000 2.362 356 K HA -0.105 4.208 4.320 -0.011 0.000 0.200 356 K C 1.530 178.133 176.600 0.006 0.000 1.046 356 K CA 0.725 57.011 56.287 -0.001 0.000 0.952 356 K CB 0.343 32.838 32.500 -0.009 0.000 0.753 356 K HN 0.353 nan 8.250 nan 0.000 0.466 357 K N 0.576 120.989 120.400 0.022 0.000 2.365 357 K HA 0.026 4.339 4.320 -0.011 0.000 0.197 357 K C 0.126 176.735 176.600 0.015 0.000 1.042 357 K CA 0.050 56.350 56.287 0.021 0.000 0.987 357 K CB 0.056 32.578 32.500 0.036 0.000 0.779 357 K HN 0.110 nan 8.250 nan 0.000 0.484 358 N N 2.432 121.137 118.700 0.008 0.000 2.458 358 N HA -0.065 4.668 4.740 -0.011 0.000 0.258 358 N C -0.604 174.905 175.510 -0.002 0.000 1.219 358 N CA 0.471 53.522 53.050 0.002 0.000 0.902 358 N CB 0.601 39.082 38.487 -0.010 0.000 1.076 358 N HN 0.039 nan 8.380 nan 0.000 0.455 359 D N 0.917 121.318 120.400 0.001 0.000 2.443 359 D HA 0.436 5.069 4.640 -0.011 0.000 0.221 359 D C 1.064 177.362 176.300 -0.003 0.000 1.097 359 D CA 0.176 54.176 54.000 0.000 0.000 0.865 359 D CB 0.077 40.880 40.800 0.005 0.000 1.034 359 D HN 0.649 nan 8.370 nan 0.000 0.511 360 G N 5.142 113.937 108.800 -0.008 0.000 2.611 360 G HA2 -0.287 3.667 3.960 -0.011 0.000 0.301 360 G HA3 -0.287 3.667 3.960 -0.011 0.000 0.301 360 G C -1.192 173.700 174.900 -0.014 0.000 1.233 360 G CA 0.126 45.220 45.100 -0.011 0.000 0.993 360 G HN 0.552 nan 8.290 nan 0.000 0.553 361 P HA 0.175 nan 4.420 nan 0.000 0.249 361 P C 0.158 177.453 177.300 -0.009 0.000 1.229 361 P CA 0.602 63.693 63.100 -0.015 0.000 0.788 361 P CB 0.165 31.858 31.700 -0.010 0.000 1.072 362 K N 1.668 122.066 120.400 -0.002 0.000 2.316 362 K HA 0.210 4.523 4.320 -0.011 0.000 0.289 362 K C 0.331 176.934 176.600 0.006 0.000 1.070 362 K CA -0.197 56.093 56.287 0.005 0.000 0.928 362 K CB 0.969 33.475 32.500 0.010 0.000 1.039 362 K HN 0.101 nan 8.250 nan 0.000 0.480 363 K N 3.007 123.412 120.400 0.008 0.000 2.270 363 K HA 0.131 4.444 4.320 -0.011 0.000 0.276 363 K C -0.227 176.387 176.600 0.024 0.000 1.023 363 K CA 0.072 56.366 56.287 0.011 0.000 0.955 363 K CB 0.726 33.231 32.500 0.008 0.000 0.975 363 K HN 0.303 nan 8.250 nan 0.000 0.471 364 K N 3.222 123.640 120.400 0.031 0.000 2.376 364 K HA 0.485 4.798 4.320 -0.011 0.000 0.257 364 K C -0.621 176.014 176.600 0.058 0.000 0.939 364 K CA -0.464 55.850 56.287 0.045 0.000 0.809 364 K CB 1.454 33.978 32.500 0.041 0.000 1.121 364 K HN 0.406 nan 8.250 nan 0.000 0.425 365 I N 1.984 122.598 120.570 0.074 0.000 2.689 365 I HA 0.275 4.438 4.170 -0.011 0.000 0.299 365 I C -0.345 175.854 176.117 0.137 0.000 1.059 365 I CA -1.480 59.879 61.300 0.098 0.000 1.055 365 I CB 2.333 40.383 38.000 0.084 0.000 1.243 365 I HN 0.197 nan 8.210 nan 0.000 0.425 366 V N 6.216 126.250 119.914 0.199 0.000 2.455 366 V HA 0.238 4.352 4.120 -0.011 0.000 0.273 366 V C 0.073 176.325 176.094 0.264 0.000 1.045 366 V CA -0.151 62.290 62.300 0.235 0.000 0.976 366 V CB 0.776 32.784 31.823 0.307 0.000 0.993 366 V HN 0.388 nan 8.190 nan 0.000 0.475 367 L N 6.297 127.612 121.223 0.155 0.000 2.313 367 L HA 0.542 4.875 4.340 -0.011 0.000 0.283 367 L C -0.313 176.560 176.870 0.005 0.000 1.013 367 L CA -0.397 54.498 54.840 0.091 0.000 0.816 367 L CB 1.567 43.636 42.059 0.016 0.000 1.236 367 L HN 0.413 nan 8.230 nan 0.000 0.419 368 L N 2.039 123.198 121.223 -0.106 0.000 2.334 368 L HA 0.274 4.607 4.340 -0.011 0.000 0.277 368 L C 1.163 177.977 176.870 -0.094 0.000 1.075 368 L CA -0.035 54.677 54.840 -0.213 0.000 0.804 368 L CB 1.993 43.788 42.059 -0.441 0.000 1.174 368 L HN 0.824 nan 8.230 nan 0.000 0.438 369 S N 1.112 116.779 115.700 -0.055 0.000 2.497 369 S HA 0.451 4.914 4.470 -0.011 0.000 0.218 369 S C 0.336 174.898 174.600 -0.063 0.000 1.023 369 S CA 0.196 58.389 58.200 -0.010 0.000 0.913 369 S CB 0.618 63.869 63.200 0.085 0.000 0.800 369 S HN 0.710 nan 8.310 nan 0.000 0.505 370 A N 0.307 123.056 122.820 -0.118 0.000 2.597 370 A HA 0.622 4.936 4.320 -0.011 0.000 0.292 370 A C -1.385 176.061 177.584 -0.230 0.000 1.057 370 A CA -0.923 51.026 52.037 -0.146 0.000 0.674 370 A CB 0.118 19.055 19.000 -0.106 0.000 1.278 370 A HN 0.194 nan 8.150 nan 0.000 0.416 371 I N 1.877 122.281 120.570 -0.278 0.000 2.752 371 I HA 0.356 4.519 4.170 -0.011 0.000 0.286 371 I C 1.506 177.449 176.117 -0.290 0.000 1.180 371 I CA 2.439 63.495 61.300 -0.407 0.000 1.404 371 I CB 0.271 37.925 38.000 -0.577 0.000 1.389 371 I HN 1.634 nan 8.210 nan 0.000 0.549 372 G N 3.565 112.198 108.800 -0.278 0.000 2.175 372 G HA2 -0.215 3.738 3.960 -0.011 0.000 0.244 372 G HA3 -0.215 3.738 3.960 -0.011 0.000 0.244 372 G C 0.396 175.199 174.900 -0.162 0.000 0.982 372 G CA 0.065 45.050 45.100 -0.191 0.000 0.641 372 G HN 0.622 nan 8.290 nan 0.000 0.527 373 T N 2.088 116.536 114.554 -0.176 0.000 2.985 373 T HA 0.545 4.888 4.350 -0.011 0.000 0.315 373 T C -2.926 171.701 174.700 -0.122 0.000 1.001 373 T CA -0.888 61.139 62.100 -0.123 0.000 1.016 373 T CB 3.103 71.917 68.868 -0.090 0.000 0.993 373 T HN 0.053 nan 8.240 nan 0.000 0.454 374 P HA 0.167 nan 4.420 nan 0.000 0.274 374 P C 0.189 177.497 177.300 0.012 0.000 1.231 374 P CA -0.565 62.492 63.100 -0.071 0.000 0.790 374 P CB 0.686 32.357 31.700 -0.049 0.000 0.951 375 Y N 2.338 122.590 120.300 -0.080 0.000 2.181 375 Y HA -0.113 4.430 4.550 -0.012 0.000 0.288 375 Y C 0.468 176.350 175.900 -0.031 0.000 1.146 375 Y CA 1.696 59.767 58.100 -0.049 0.000 1.164 375 Y CB 0.289 38.729 38.460 -0.033 0.000 0.982 375 Y HN 0.383 nan 8.280 nan 0.000 0.515 376 E N -1.928 118.232 120.200 -0.067 0.000 2.433 376 E HA 0.246 4.589 4.350 -0.011 0.000 0.273 376 E C -0.379 176.199 176.600 -0.038 0.000 0.950 376 E CA -0.092 56.228 56.400 -0.132 0.000 0.796 376 E CB 1.470 31.102 29.700 -0.112 0.000 1.330 376 E HN 0.024 nan 8.360 nan 0.000 0.455 377 T N -0.649 113.882 114.554 -0.038 0.000 3.418 377 T HA 0.266 4.609 4.350 -0.011 0.000 0.239 377 T C 0.087 174.786 174.700 -0.002 0.000 0.905 377 T CA -0.435 61.660 62.100 -0.009 0.000 0.929 377 T CB -0.831 68.031 68.868 -0.009 0.000 1.121 377 T HN 0.547 nan 8.240 nan 0.000 0.608 378 R N -1.639 118.868 120.500 0.012 0.000 2.829 378 R HA 0.658 4.991 4.340 -0.011 0.000 0.284 378 R C -1.627 174.704 176.300 0.051 0.000 1.006 378 R CA -1.210 54.903 56.100 0.023 0.000 0.844 378 R CB 0.310 30.616 30.300 0.011 0.000 1.309 378 R HN 0.077 nan 8.270 nan 0.000 0.494 379 A N 1.282 124.137 122.820 0.058 0.000 2.371 379 A HA 0.568 4.881 4.320 -0.011 0.000 0.257 379 A C -0.356 177.278 177.584 0.083 0.000 1.089 379 A CA -0.382 51.705 52.037 0.082 0.000 0.794 379 A CB 0.628 19.673 19.000 0.075 0.000 1.029 379 A HN 0.614 nan 8.150 nan 0.000 0.488 380 S N 0.191 115.956 115.700 0.109 0.000 2.608 380 S HA 0.479 4.942 4.470 -0.011 0.000 0.291 380 S C -0.085 174.564 174.600 0.082 0.000 1.146 380 S CA -0.713 57.555 58.200 0.114 0.000 1.043 380 S CB 1.552 64.861 63.200 0.182 0.000 1.037 380 S HN 0.564 nan 8.310 nan 0.000 0.520 381 V N 2.648 122.604 119.914 0.071 0.000 2.572 381 V HA 0.266 4.379 4.120 -0.011 0.000 0.291 381 V C -0.172 175.953 176.094 0.051 0.000 1.039 381 V CA -0.042 62.289 62.300 0.052 0.000 1.055 381 V CB 0.723 32.571 31.823 0.042 0.000 0.969 381 V HN 0.657 nan 8.190 nan 0.000 0.482 382 V N 4.069 124.008 119.914 0.041 0.000 2.709 382 V HA 0.696 4.809 4.120 -0.011 0.000 0.308 382 V C 0.341 176.453 176.094 0.031 0.000 1.062 382 V CA -0.780 61.543 62.300 0.038 0.000 0.901 382 V CB 1.943 33.790 31.823 0.040 0.000 1.003 382 V HN 1.011 nan 8.190 nan 0.000 0.425 383 A N 3.093 125.933 122.820 0.033 0.000 2.407 383 A HA 0.309 4.622 4.320 -0.011 0.000 0.248 383 A C 1.200 178.798 177.584 0.023 0.000 1.082 383 A CA -0.224 51.830 52.037 0.028 0.000 0.785 383 A CB 0.007 19.026 19.000 0.032 0.000 1.020 383 A HN 0.887 nan 8.150 nan 0.000 0.489 384 N N 1.082 119.792 118.700 0.017 0.000 2.149 384 N HA -0.171 4.562 4.740 -0.011 0.000 0.188 384 N C 1.438 176.953 175.510 0.008 0.000 1.019 384 N CA 1.860 54.917 53.050 0.011 0.000 0.857 384 N CB -0.206 38.288 38.487 0.012 0.000 0.997 384 N HN 0.817 nan 8.380 nan 0.000 0.426 385 E N 0.893 121.102 120.200 0.016 0.000 2.058 385 E HA -0.166 4.177 4.350 -0.011 0.000 0.194 385 E C 1.077 177.680 176.600 0.006 0.000 0.997 385 E CA 0.881 57.290 56.400 0.015 0.000 0.801 385 E CB -0.161 29.557 29.700 0.029 0.000 0.746 385 E HN 0.402 nan 8.360 nan 0.000 0.450 386 D N 0.909 121.326 120.400 0.029 0.000 2.144 386 D HA -0.114 4.520 4.640 -0.011 0.000 0.199 386 D C 2.136 178.387 176.300 -0.082 0.000 0.984 386 D CA 0.837 54.850 54.000 0.021 0.000 0.834 386 D CB -0.141 40.731 40.800 0.119 0.000 0.955 386 D HN 0.202 nan 8.370 nan 0.000 0.465 387 I N 0.817 121.365 120.570 -0.036 0.000 2.226 387 I HA -0.227 3.936 4.170 -0.011 0.000 0.245 387 I C 2.572 178.648 176.117 -0.067 0.000 1.100 387 I CA 0.916 62.188 61.300 -0.047 0.000 1.374 387 I CB -0.118 37.872 38.000 -0.018 0.000 1.057 387 I HN -0.131 nan 8.210 nan 0.000 0.413 388 R N 0.395 120.864 120.500 -0.052 0.000 2.105 388 R HA -0.166 4.167 4.340 -0.011 0.000 0.239 388 R C 2.394 178.649 176.300 -0.075 0.000 1.135 388 R CA 1.822 57.894 56.100 -0.047 0.000 0.967 388 R CB -0.591 29.695 30.300 -0.024 0.000 0.861 388 R HN 0.443 nan 8.270 nan 0.000 0.442 389 V N -0.751 119.087 119.914 -0.125 0.000 2.490 389 V HA -0.146 3.968 4.120 -0.011 0.000 0.250 389 V C 1.964 177.956 176.094 -0.170 0.000 1.061 389 V CA 1.767 63.971 62.300 -0.161 0.000 1.064 389 V CB -0.450 31.214 31.823 -0.265 0.000 0.670 389 V HN 0.119 nan 8.190 nan 0.000 0.461 390 V N -0.587 119.213 119.914 -0.190 0.000 2.871 390 V HA 0.047 4.160 4.120 -0.011 0.000 0.256 390 V C 2.436 178.482 176.094 -0.079 0.000 1.082 390 V CA 1.543 63.762 62.300 -0.134 0.000 1.105 390 V CB -0.940 30.810 31.823 -0.121 0.000 0.713 390 V HN 0.506 nan 8.190 nan 0.000 0.473 391 L N 0.378 121.559 121.223 -0.070 0.000 2.375 391 L HA 0.377 4.710 4.340 -0.011 0.000 0.215 391 L C 1.885 178.733 176.870 -0.037 0.000 1.108 391 L CA 0.421 55.230 54.840 -0.051 0.000 0.830 391 L CB -0.540 41.491 42.059 -0.046 0.000 0.959 391 L HN 0.312 nan 8.230 nan 0.000 0.457 392 A N 0.000 122.799 122.820 -0.035 0.000 2.254 392 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 392 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 392 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486