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 3n99_1_L DATA FIRST_RESID -1 DATA SEQUENCE GHMRTNKDRL VRISVVGEIA PAKMRSPYSV TTEGTVRVIP VLGGITYNVK DATA SEQUENCE VGDSAYGWAG DHVEPGVSVM ARRKEEEIPL MTLSCIGNEV IVMSGDAKGS DATA SEQUENCE RGFVTGKHGG VNHVLVHFEE EVLGKLMVGD KILIKAWGQG LKLLDHPDVK DATA SEQUENCE VMNIDPDLFE KLGIQEKNGK IHVPVVAKIP AHMMGSGIGA SSSASTDYDI DATA SEQUENCE MASNPEDLGV ADLKLGDIVA IQDHDNSYGV GKYRKGAVSI GVVVHSACVS DATA SEQUENCE AGHGPGVVVI MTGDESKILP EEVERANISD YL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.548 174.900 -0.586 0.000 0.946 -1 G CA 0.000 44.879 45.100 -0.368 0.000 0.502 0 H N -0.270 118.808 119.070 0.013 0.000 2.797 0 H HA 0.542 5.098 4.556 0.000 0.000 0.372 0 H C 0.207 175.567 175.328 0.054 0.000 1.168 0 H CA -0.592 55.469 56.048 0.023 0.000 1.163 0 H CB 1.579 31.357 29.762 0.027 0.000 1.778 0 H HN 0.415 nan 8.280 nan 0.000 0.551 1 M N 1.321 121.063 119.600 0.236 0.000 2.250 1 M HA 0.077 4.557 4.480 0.000 0.000 0.337 1 M C 0.847 177.251 176.300 0.173 0.000 1.161 1 M CA 0.587 56.009 55.300 0.205 0.000 1.088 1 M CB 0.447 33.197 32.600 0.252 0.000 1.639 1 M HN 0.205 nan 8.290 nan 0.000 0.447 2 R N 1.782 122.357 120.500 0.125 0.000 2.449 2 R HA 0.141 4.481 4.340 0.000 0.000 0.296 2 R C 0.102 176.443 176.300 0.070 0.000 1.047 2 R CA 0.358 56.507 56.100 0.082 0.000 1.018 2 R CB 0.341 30.669 30.300 0.046 0.000 0.962 2 R HN 0.777 nan 8.270 nan 0.000 0.428 3 T N -0.878 113.705 114.554 0.049 0.000 2.901 3 T HA 0.168 4.518 4.350 0.000 0.000 0.293 3 T C 0.450 175.153 174.700 0.005 0.000 1.084 3 T CA -1.119 60.987 62.100 0.009 0.000 1.008 3 T CB 1.391 70.242 68.868 -0.028 0.000 1.170 3 T HN 0.588 nan 8.240 nan 0.000 0.509 4 N N 0.513 119.204 118.700 -0.015 0.000 2.375 4 N HA -0.000 4.740 4.740 0.000 0.000 0.220 4 N C 1.126 176.644 175.510 0.013 0.000 1.170 4 N CA -0.362 52.688 53.050 0.001 0.000 0.833 4 N CB -0.307 38.175 38.487 -0.009 0.000 1.069 4 N HN 0.933 nan 8.380 nan 0.000 0.479 5 K N -0.189 120.218 120.400 0.011 0.000 2.211 5 K HA -0.152 4.168 4.320 0.000 0.000 0.204 5 K C 0.207 176.912 176.600 0.173 0.000 1.047 5 K CA 1.413 57.729 56.287 0.050 0.000 0.935 5 K CB -0.049 32.469 32.500 0.029 0.000 0.728 5 K HN -0.066 nan 8.250 nan 0.000 0.452 6 D N 1.086 121.565 120.400 0.132 0.000 2.312 6 D HA -0.058 4.582 4.640 0.000 0.000 0.211 6 D C 1.375 177.741 176.300 0.110 0.000 0.964 6 D CA 0.755 54.833 54.000 0.131 0.000 0.877 6 D CB 0.060 40.913 40.800 0.087 0.000 0.924 6 D HN 0.374 nan 8.370 nan 0.000 0.515 7 R N -0.131 120.424 120.500 0.092 0.000 2.317 7 R HA 0.216 4.556 4.340 0.000 0.000 0.208 7 R C 0.532 176.888 176.300 0.094 0.000 0.914 7 R CA -0.106 56.039 56.100 0.074 0.000 1.060 7 R CB 0.461 30.788 30.300 0.045 0.000 1.015 7 R HN 0.105 nan 8.270 nan 0.000 0.498 8 L N 1.385 122.699 121.223 0.151 0.000 2.397 8 L HA 0.193 4.533 4.340 0.000 0.000 0.271 8 L C 0.136 177.149 176.870 0.238 0.000 1.148 8 L CA -0.479 54.473 54.840 0.187 0.000 0.825 8 L CB 1.212 43.395 42.059 0.206 0.000 1.117 8 L HN -0.188 nan 8.230 nan 0.000 0.456 9 V N 3.653 123.680 119.914 0.188 0.000 2.509 9 V HA 0.356 4.477 4.120 0.000 0.000 0.284 9 V C 0.251 176.467 176.094 0.204 0.000 1.047 9 V CA -0.537 61.850 62.300 0.145 0.000 0.952 9 V CB 1.487 33.362 31.823 0.087 0.000 0.988 9 V HN 0.678 nan 8.190 nan 0.000 0.469 10 R N 4.754 125.311 120.500 0.095 0.000 2.387 10 R HA 0.749 5.089 4.340 0.000 0.000 0.314 10 R C -1.461 174.849 176.300 0.017 0.000 0.958 10 R CA -0.500 55.626 56.100 0.042 0.000 0.846 10 R CB 1.402 31.554 30.300 -0.245 0.000 1.147 10 R HN 0.779 nan 8.270 nan 0.000 0.447 11 I N 2.576 123.174 120.570 0.047 0.000 2.752 11 I HA 0.174 4.345 4.170 0.000 0.000 0.295 11 I C -0.598 175.539 176.117 0.034 0.000 1.219 11 I CA -0.605 60.715 61.300 0.033 0.000 1.030 11 I CB 2.497 40.523 38.000 0.043 0.000 1.259 11 I HN 0.819 nan 8.210 nan 0.000 0.423 12 S N 6.145 121.856 115.700 0.019 0.000 2.481 12 S HA 0.371 4.841 4.470 0.000 0.000 0.282 12 S C -0.579 174.037 174.600 0.026 0.000 1.243 12 S CA -0.530 57.681 58.200 0.019 0.000 1.078 12 S CB 0.579 63.785 63.200 0.009 0.000 0.916 12 S HN 0.349 nan 8.310 nan 0.000 0.495 13 V N 5.055 124.989 119.914 0.033 0.000 2.417 13 V HA 0.515 4.635 4.120 0.000 0.000 0.291 13 V C 0.048 176.160 176.094 0.030 0.000 1.024 13 V CA -0.736 61.585 62.300 0.035 0.000 0.861 13 V CB 1.587 33.437 31.823 0.045 0.000 0.985 13 V HN 0.856 nan 8.190 nan 0.000 0.436 14 V N 5.198 125.127 119.914 0.025 0.000 2.630 14 V HA 1.046 5.166 4.120 0.000 0.000 0.305 14 V C 0.346 176.452 176.094 0.021 0.000 1.046 14 V CA 0.667 62.979 62.300 0.020 0.000 0.934 14 V CB 1.584 33.415 31.823 0.013 0.000 1.003 14 V HN 1.033 nan 8.190 nan 0.000 0.451 15 G N 4.582 113.392 108.800 0.018 0.000 2.634 15 G HA2 0.660 4.620 3.960 0.000 0.000 0.309 15 G HA3 0.660 4.620 3.960 0.000 0.000 0.309 15 G C -1.423 173.478 174.900 0.002 0.000 1.299 15 G CA -0.105 45.002 45.100 0.012 0.000 0.798 15 G HN 1.017 nan 8.290 nan 0.000 0.490 16 E N -1.155 119.039 120.200 -0.011 0.000 2.408 16 E HA 0.544 4.894 4.350 0.000 0.000 0.275 16 E C -1.012 175.559 176.600 -0.048 0.000 0.935 16 E CA -1.020 55.366 56.400 -0.024 0.000 0.775 16 E CB 2.136 31.821 29.700 -0.025 0.000 1.277 16 E HN 0.425 nan 8.360 nan 0.000 0.455 17 I N 1.732 122.270 120.570 -0.053 0.000 2.668 17 I HA 0.111 4.282 4.170 0.000 0.000 0.285 17 I C 0.480 176.536 176.117 -0.103 0.000 1.168 17 I CA 0.098 61.352 61.300 -0.077 0.000 1.424 17 I CB 0.493 38.449 38.000 -0.074 0.000 1.377 17 I HN 0.608 nan 8.210 nan 0.000 0.560 18 A N 9.931 132.648 122.820 -0.171 0.000 2.340 18 A HA 0.566 4.886 4.320 0.000 0.000 0.268 18 A C -2.179 175.328 177.584 -0.129 0.000 1.100 18 A CA -1.292 50.623 52.037 -0.203 0.000 0.803 18 A CB -0.015 18.683 19.000 -0.504 0.000 1.043 18 A HN 0.476 nan 8.150 nan 0.000 0.488 19 P HA 0.324 nan 4.420 nan 0.000 0.274 19 P C -0.210 177.080 177.300 -0.017 0.000 1.256 19 P CA -0.137 62.941 63.100 -0.035 0.000 0.795 19 P CB 0.673 32.364 31.700 -0.015 0.000 1.038 20 A N 1.926 124.742 122.820 -0.007 0.000 2.511 20 A HA 0.172 4.492 4.320 0.000 0.000 0.242 20 A C 0.274 177.870 177.584 0.019 0.000 1.069 20 A CA 0.353 52.396 52.037 0.010 0.000 0.763 20 A CB -0.545 18.459 19.000 0.006 0.000 1.001 20 A HN 0.433 nan 8.150 nan 0.000 0.498 21 K N 1.619 122.037 120.400 0.031 0.000 2.324 21 K HA 0.713 5.033 4.320 0.000 0.000 0.253 21 K C -1.161 175.436 176.600 -0.005 0.000 0.932 21 K CA -0.190 56.108 56.287 0.018 0.000 0.799 21 K CB 2.103 34.623 32.500 0.034 0.000 1.154 21 K HN 0.791 nan 8.250 nan 0.000 0.425 22 M N 2.108 121.699 119.600 -0.015 0.000 2.284 22 M HA 0.333 4.814 4.480 0.000 0.000 0.281 22 M C 0.284 176.568 176.300 -0.026 0.000 1.083 22 M CA -0.521 54.764 55.300 -0.024 0.000 0.965 22 M CB 2.456 35.041 32.600 -0.025 0.000 1.717 22 M HN 0.430 nan 8.290 nan 0.000 0.479 23 R N 0.261 120.744 120.500 -0.028 0.000 2.276 23 R HA 0.224 4.564 4.340 0.000 0.000 0.196 23 R C 0.371 176.664 176.300 -0.012 0.000 0.961 23 R CA 0.241 56.328 56.100 -0.021 0.000 1.024 23 R CB 0.715 30.999 30.300 -0.026 0.000 0.940 23 R HN 0.629 nan 8.270 nan 0.000 0.480 24 S N -0.663 115.030 115.700 -0.012 0.000 2.550 24 S HA 0.304 4.775 4.470 0.000 0.000 0.270 24 S C -2.206 172.357 174.600 -0.062 0.000 1.145 24 S CA -1.474 56.718 58.200 -0.012 0.000 0.852 24 S CB 1.921 65.152 63.200 0.051 0.000 1.119 24 S HN -0.170 nan 8.310 nan 0.000 0.465 25 P HA 0.021 nan 4.420 nan 0.000 0.220 25 P C -0.332 176.808 177.300 -0.268 0.000 1.148 25 P CA 1.064 63.997 63.100 -0.278 0.000 0.803 25 P CB -0.157 31.249 31.700 -0.491 0.000 0.782 26 Y N -0.186 120.120 120.300 0.009 0.000 2.334 26 Y HA 0.377 4.927 4.550 0.000 0.000 0.328 26 Y C 0.977 176.883 175.900 0.011 0.000 1.130 26 Y CA -0.716 57.392 58.100 0.013 0.000 1.163 26 Y CB 1.016 39.483 38.460 0.013 0.000 1.207 26 Y HN -0.257 nan 8.280 nan 0.000 0.471 27 S N 1.758 117.581 115.700 0.205 0.000 2.454 27 S HA 0.542 5.012 4.470 0.000 0.000 0.306 27 S C -0.809 173.853 174.600 0.104 0.000 1.100 27 S CA -0.825 57.447 58.200 0.121 0.000 1.087 27 S CB 1.086 64.343 63.200 0.095 0.000 1.019 27 S HN 0.343 nan 8.310 nan 0.000 0.480 28 V N 4.000 123.958 119.914 0.073 0.000 2.406 28 V HA 0.376 4.496 4.120 0.000 0.000 0.272 28 V C 0.940 177.064 176.094 0.051 0.000 1.043 28 V CA -0.699 61.629 62.300 0.047 0.000 0.915 28 V CB 0.963 32.809 31.823 0.038 0.000 0.988 28 V HN 1.019 nan 8.190 nan 0.000 0.466 29 T N 0.685 115.265 114.554 0.043 0.000 2.816 29 T HA 0.152 4.502 4.350 0.000 0.000 0.282 29 T C 1.474 176.204 174.700 0.050 0.000 0.993 29 T CA 0.221 62.351 62.100 0.050 0.000 0.994 29 T CB 1.205 70.098 68.868 0.042 0.000 1.025 29 T HN 0.835 nan 8.240 nan 0.000 0.529 30 T N -1.555 113.033 114.554 0.057 0.000 2.929 30 T HA -0.069 4.281 4.350 0.000 0.000 0.271 30 T C 1.161 175.884 174.700 0.038 0.000 1.085 30 T CA 1.092 63.224 62.100 0.055 0.000 1.125 30 T CB -0.550 68.354 68.868 0.059 0.000 0.874 30 T HN 0.732 nan 8.240 nan 0.000 0.494 31 E N 1.144 121.362 120.200 0.031 0.000 2.502 31 E HA 0.383 4.733 4.350 0.000 0.000 0.194 31 E C 1.480 178.088 176.600 0.013 0.000 1.062 31 E CA 0.436 56.849 56.400 0.021 0.000 0.867 31 E CB -0.427 29.284 29.700 0.018 0.000 0.888 31 E HN 0.618 nan 8.360 nan 0.000 0.510 32 G N 1.293 110.102 108.800 0.014 0.000 2.160 32 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 32 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 32 G C 0.381 175.272 174.900 -0.015 0.000 1.022 32 G CA 0.541 45.642 45.100 0.002 0.000 0.741 32 G HN 0.404 nan 8.290 nan 0.000 0.508 33 T N -2.908 111.638 114.554 -0.012 0.000 2.949 33 T HA 0.839 5.189 4.350 0.000 0.000 0.287 33 T C 0.233 174.910 174.700 -0.038 0.000 1.034 33 T CA -0.278 61.804 62.100 -0.031 0.000 1.018 33 T CB 2.573 71.434 68.868 -0.012 0.000 1.135 33 T HN 1.632 nan 8.240 nan 0.000 0.532 34 V N -0.716 119.149 119.914 -0.081 0.000 2.581 34 V HA 0.831 4.951 4.120 0.000 0.000 0.303 34 V C -0.527 175.597 176.094 0.049 0.000 1.041 34 V CA -1.214 61.043 62.300 -0.071 0.000 0.907 34 V CB 1.208 32.789 31.823 -0.403 0.000 0.994 34 V HN 1.017 nan 8.190 nan 0.000 0.442 35 R N 2.373 122.961 120.500 0.145 0.000 2.686 35 R HA 0.739 5.080 4.340 0.000 0.000 0.283 35 R C -1.578 174.848 176.300 0.210 0.000 0.978 35 R CA -0.854 55.342 56.100 0.159 0.000 0.897 35 R CB 2.697 33.060 30.300 0.105 0.000 1.192 35 R HN 0.666 nan 8.270 nan 0.000 0.457 36 V N 5.444 125.455 119.914 0.162 0.000 2.304 36 V HA 0.380 4.500 4.120 0.000 0.000 0.269 36 V C 0.081 176.211 176.094 0.060 0.000 1.036 36 V CA -0.248 62.101 62.300 0.081 0.000 0.840 36 V CB 0.153 31.986 31.823 0.017 0.000 1.036 36 V HN 0.569 nan 8.190 nan 0.000 0.466 37 I N 2.873 123.477 120.570 0.056 0.000 2.969 37 I HA 0.755 4.925 4.170 0.000 0.000 0.307 37 I C -2.880 173.263 176.117 0.042 0.000 1.149 37 I CA -2.821 58.514 61.300 0.057 0.000 1.008 37 I CB 2.416 40.462 38.000 0.076 0.000 1.232 37 I HN 0.252 nan 8.210 nan 0.000 0.435 38 P HA 0.311 nan 4.420 nan 0.000 0.270 38 P C -0.322 176.996 177.300 0.029 0.000 1.223 38 P CA -0.195 62.921 63.100 0.028 0.000 0.785 38 P CB 1.132 32.847 31.700 0.025 0.000 0.923 39 V N 0.130 120.055 119.914 0.018 0.000 6.568 39 V HA 0.366 4.486 4.120 0.000 0.000 0.285 39 V C 0.399 176.504 176.094 0.018 0.000 1.659 39 V CA -0.547 61.768 62.300 0.024 0.000 0.618 39 V CB -0.564 31.267 31.823 0.013 0.000 1.519 39 V HN 0.364 nan 8.190 nan 0.000 0.382 40 L N -0.049 121.188 121.223 0.022 0.000 2.544 40 L HA 1.041 5.381 4.340 0.000 0.000 0.256 40 L C 0.524 177.451 176.870 0.094 0.000 1.097 40 L CA 0.314 55.187 54.840 0.056 0.000 0.812 40 L CB -0.207 41.888 42.059 0.060 0.000 1.440 40 L HN 1.255 nan 8.230 nan 0.000 0.496 41 G N -2.092 106.815 108.800 0.178 0.000 2.725 41 G HA2 0.410 4.371 3.960 0.000 0.000 0.220 41 G HA3 0.410 4.371 3.960 0.000 0.000 0.220 41 G C 0.242 175.130 174.900 -0.019 0.000 1.357 41 G CA -0.259 44.904 45.100 0.104 0.000 0.866 41 G HN 2.630 nan 8.290 nan 0.000 0.548 42 G N -1.804 106.950 108.800 -0.077 0.000 2.796 42 G HA2 0.181 4.141 3.960 0.000 0.000 0.226 42 G HA3 0.181 4.141 3.960 0.000 0.000 0.226 42 G C -0.060 174.754 174.900 -0.144 0.000 1.381 42 G CA 0.143 45.187 45.100 -0.094 0.000 0.867 42 G HN 1.767 nan 8.290 nan 0.000 0.552 43 I N 1.214 121.653 120.570 -0.217 0.000 2.291 43 I HA 0.327 4.497 4.170 0.000 0.000 0.292 43 I C 0.711 176.499 176.117 -0.549 0.000 1.064 43 I CA -0.165 60.895 61.300 -0.399 0.000 1.269 43 I CB 1.280 38.966 38.000 -0.524 0.000 1.418 43 I HN 0.418 nan 8.210 nan 0.000 0.485 44 T N 6.154 120.483 114.554 -0.375 0.000 2.727 44 T HA 0.184 4.534 4.350 0.000 0.000 0.298 44 T C 0.765 175.281 174.700 -0.307 0.000 0.942 44 T CA -0.073 61.856 62.100 -0.285 0.000 0.997 44 T CB 0.323 69.075 68.868 -0.193 0.000 0.917 44 T HN 0.328 nan 8.240 nan 0.000 0.487 45 Y N 2.176 122.441 120.300 -0.059 0.000 2.395 45 Y HA 0.013 4.563 4.550 0.000 0.000 0.293 45 Y C 2.164 178.041 175.900 -0.038 0.000 1.123 45 Y CA 0.383 58.461 58.100 -0.037 0.000 1.227 45 Y CB 0.157 38.604 38.460 -0.023 0.000 1.012 45 Y HN 0.602 nan 8.280 nan 0.000 0.552 46 N N -1.157 117.566 118.700 0.039 0.000 2.194 46 N HA 0.115 4.855 4.740 0.000 0.000 0.231 46 N C -1.095 174.322 175.510 -0.154 0.000 1.247 46 N CA 0.188 53.248 53.050 0.016 0.000 0.884 46 N CB 0.084 38.620 38.487 0.082 0.000 1.146 46 N HN -0.027 nan 8.380 nan 0.000 0.516 47 V N 1.569 121.320 119.914 -0.273 0.000 2.407 47 V HA 0.451 4.572 4.120 0.000 0.000 0.291 47 V C -0.278 175.732 176.094 -0.140 0.000 1.018 47 V CA -0.772 61.292 62.300 -0.394 0.000 0.842 47 V CB 1.513 32.898 31.823 -0.731 0.000 0.996 47 V HN 0.356 nan 8.190 nan 0.000 0.426 48 K N 2.917 123.310 120.400 -0.012 0.000 2.444 48 K HA 0.794 5.114 4.320 0.000 0.000 0.252 48 K C -0.812 175.831 176.600 0.072 0.000 0.993 48 K CA -0.937 55.387 56.287 0.063 0.000 0.847 48 K CB 2.323 34.902 32.500 0.132 0.000 1.340 48 K HN 0.284 nan 8.250 nan 0.000 0.446 49 V N 1.348 121.311 119.914 0.080 0.000 2.694 49 V HA 0.239 4.360 4.120 0.000 0.000 0.306 49 V C 1.071 177.167 176.094 0.003 0.000 1.054 49 V CA 2.507 64.820 62.300 0.022 0.000 1.161 49 V CB -0.123 31.686 31.823 -0.023 0.000 0.916 49 V HN 1.127 nan 8.190 nan 0.000 0.490 50 G N 4.471 113.273 108.800 0.004 0.000 2.254 50 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 50 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 50 G C 0.000 174.934 174.900 0.057 0.000 1.003 50 G CA 0.161 45.264 45.100 0.005 0.000 0.622 50 G HN 0.754 nan 8.290 nan 0.000 0.507 51 D N 0.851 121.317 120.400 0.110 0.000 2.358 51 D HA 0.504 5.144 4.640 0.000 0.000 0.244 51 D C 0.789 177.210 176.300 0.202 0.000 1.163 51 D CA 0.490 54.609 54.000 0.199 0.000 0.945 51 D CB 1.286 42.290 40.800 0.341 0.000 1.152 51 D HN 0.210 nan 8.370 nan 0.000 0.451 52 S N -0.266 115.565 115.700 0.217 0.000 2.558 52 S HA 0.175 4.645 4.470 0.000 0.000 0.288 52 S C 1.020 175.789 174.600 0.282 0.000 1.318 52 S CA -0.092 58.220 58.200 0.187 0.000 1.056 52 S CB 0.663 63.915 63.200 0.087 0.000 0.853 52 S HN 0.437 nan 8.310 nan 0.000 0.505 53 A N 4.314 127.227 122.820 0.153 0.000 2.123 53 A HA 0.243 4.563 4.320 0.000 0.000 0.214 53 A C 0.121 177.627 177.584 -0.131 0.000 1.152 53 A CA 0.592 52.629 52.037 0.001 0.000 0.728 53 A CB -0.193 18.689 19.000 -0.196 0.000 0.814 53 A HN 0.807 nan 8.150 nan 0.000 0.464 54 Y N -2.460 117.897 120.300 0.096 0.000 2.602 54 Y HA 0.513 5.063 4.550 0.000 0.000 0.330 54 Y C 1.502 177.324 175.900 -0.130 0.000 1.114 54 Y CA -0.130 57.985 58.100 0.024 0.000 1.182 54 Y CB 1.308 39.758 38.460 -0.017 0.000 1.305 54 Y HN 0.236 nan 8.280 nan 0.000 0.502 55 G N -0.768 108.063 108.800 0.053 0.000 2.176 55 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 55 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 55 G C -0.581 174.158 174.900 -0.268 0.000 0.979 55 G CA -0.357 44.647 45.100 -0.161 0.000 0.641 55 G HN 0.540 nan 8.290 nan 0.000 0.530 56 W N 0.457 121.787 121.300 0.049 0.000 2.376 56 W HA 0.684 5.344 4.660 0.000 0.000 0.322 56 W C 0.619 177.158 176.519 0.035 0.000 1.160 56 W CA -0.489 56.877 57.345 0.035 0.000 1.218 56 W CB 1.357 30.831 29.460 0.023 0.000 1.205 56 W HN 0.443 nan 8.180 nan 0.000 0.559 57 A N 3.291 126.287 122.820 0.292 0.000 2.981 57 A HA 0.603 4.923 4.320 0.000 0.000 0.280 57 A C 0.289 177.976 177.584 0.172 0.000 1.743 57 A CA 0.341 52.488 52.037 0.183 0.000 1.430 57 A CB -0.946 18.137 19.000 0.139 0.000 1.085 57 A HN 0.770 nan 8.150 nan 0.000 0.597 58 G N 0.075 108.971 108.800 0.161 0.000 2.547 58 G HA2 0.482 4.442 3.960 0.000 0.000 0.291 58 G HA3 0.482 4.442 3.960 0.000 0.000 0.291 58 G C -2.094 172.861 174.900 0.091 0.000 1.471 58 G CA -0.513 44.655 45.100 0.113 0.000 0.798 58 G HN 0.402 nan 8.290 nan 0.000 0.504 59 D N -1.592 118.849 120.400 0.068 0.000 2.787 59 D HA 0.530 5.170 4.640 0.000 0.000 0.246 59 D C 0.192 176.546 176.300 0.089 0.000 1.150 59 D CA -0.375 53.663 54.000 0.063 0.000 0.864 59 D CB 0.781 41.642 40.800 0.103 0.000 1.481 59 D HN 0.675 nan 8.370 nan 0.000 0.509 60 H N 0.723 119.747 119.070 -0.076 0.000 2.741 60 H HA -0.147 4.409 4.556 0.000 0.000 0.305 60 H C -0.374 174.834 175.328 -0.201 0.000 1.169 60 H CA 0.577 56.479 56.048 -0.244 0.000 1.144 60 H CB -1.355 28.238 29.762 -0.282 0.000 1.397 60 H HN 0.095 nan 8.280 nan 0.000 0.409 61 V N 0.876 120.774 119.914 -0.027 0.000 2.585 61 V HA 0.002 4.123 4.120 0.000 0.000 0.296 61 V C 1.007 177.068 176.094 -0.055 0.000 1.035 61 V CA 0.348 62.611 62.300 -0.062 0.000 1.084 61 V CB 1.044 32.781 31.823 -0.142 0.000 0.953 61 V HN 0.340 nan 8.190 nan 0.000 0.483 62 E N 7.280 127.460 120.200 -0.032 0.000 2.146 62 E HA 0.313 4.664 4.350 0.000 0.000 0.282 62 E C -2.381 174.197 176.600 -0.037 0.000 0.989 62 E CA -1.801 54.605 56.400 0.010 0.000 0.799 62 E CB 1.243 30.991 29.700 0.081 0.000 1.088 62 E HN 0.515 nan 8.360 nan 0.000 0.397 63 P HA 0.015 nan 4.420 nan 0.000 0.272 63 P C 0.731 178.017 177.300 -0.023 0.000 1.223 63 P CA 0.384 63.453 63.100 -0.053 0.000 0.784 63 P CB 0.882 32.575 31.700 -0.010 0.000 0.923 64 G N 1.411 110.186 108.800 -0.042 0.000 2.574 64 G HA2 -0.229 3.731 3.960 0.000 0.000 0.286 64 G HA3 -0.229 3.731 3.960 0.000 0.000 0.286 64 G C -0.735 174.137 174.900 -0.048 0.000 1.212 64 G CA 0.069 45.153 45.100 -0.028 0.000 0.979 64 G HN 0.571 nan 8.290 nan 0.000 0.557 65 V N 1.270 121.196 119.914 0.020 0.000 2.350 65 V HA 0.564 4.684 4.120 0.000 0.000 0.276 65 V C 0.469 176.569 176.094 0.011 0.000 1.028 65 V CA 0.084 62.401 62.300 0.029 0.000 0.860 65 V CB 1.294 33.232 31.823 0.192 0.000 0.990 65 V HN 0.815 nan 8.190 nan 0.000 0.453 66 S N 4.155 119.825 115.700 -0.051 0.000 2.513 66 S HA 0.543 5.013 4.470 0.000 0.000 0.276 66 S C -0.185 174.309 174.600 -0.177 0.000 1.254 66 S CA -0.444 57.696 58.200 -0.100 0.000 1.053 66 S CB 1.397 64.490 63.200 -0.180 0.000 0.958 66 S HN 0.478 nan 8.310 nan 0.000 0.491 67 V N 5.481 125.320 119.914 -0.124 0.000 2.448 67 V HA 0.504 4.624 4.120 0.000 0.000 0.295 67 V C 0.046 176.084 176.094 -0.092 0.000 1.025 67 V CA -0.673 61.574 62.300 -0.087 0.000 0.859 67 V CB 1.233 33.060 31.823 0.007 0.000 0.988 67 V HN 0.958 nan 8.190 nan 0.000 0.431 68 M N 3.716 123.255 119.600 -0.102 0.000 2.777 68 M HA 0.978 5.458 4.480 0.000 0.000 0.307 68 M C -0.026 176.285 176.300 0.017 0.000 1.228 68 M CA -0.622 54.676 55.300 -0.002 0.000 0.871 68 M CB 1.906 34.502 32.600 -0.007 0.000 1.721 68 M HN 0.527 nan 8.290 nan 0.000 0.487 69 A N 1.006 123.851 122.820 0.042 0.000 2.366 69 A HA 0.360 4.680 4.320 0.000 0.000 0.249 69 A C 0.777 178.370 177.584 0.015 0.000 1.084 69 A CA -0.500 51.553 52.037 0.027 0.000 0.794 69 A CB 0.254 19.272 19.000 0.030 0.000 1.034 69 A HN 1.009 nan 8.150 nan 0.000 0.491 70 R N -0.031 120.475 120.500 0.010 0.000 2.148 70 R HA -0.013 4.327 4.340 0.000 0.000 0.223 70 R C 0.543 176.847 176.300 0.006 0.000 1.088 70 R CA 1.536 57.639 56.100 0.005 0.000 0.985 70 R CB -0.176 30.126 30.300 0.003 0.000 0.880 70 R HN 0.834 nan 8.270 nan 0.000 0.451 71 R N -1.518 118.988 120.500 0.010 0.000 2.741 71 R HA 0.195 4.535 4.340 0.000 0.000 0.276 71 R C -0.285 176.021 176.300 0.010 0.000 1.028 71 R CA -0.868 55.236 56.100 0.008 0.000 0.865 71 R CB 0.682 30.985 30.300 0.005 0.000 1.268 71 R HN -0.277 nan 8.270 nan 0.000 0.475 72 K N 0.453 120.857 120.400 0.008 0.000 2.057 72 K HA -0.153 4.167 4.320 0.000 0.000 0.207 72 K C 1.137 177.741 176.600 0.008 0.000 1.049 72 K CA 2.148 58.439 56.287 0.007 0.000 0.931 72 K CB 0.074 32.576 32.500 0.003 0.000 0.714 72 K HN 0.644 nan 8.250 nan 0.000 0.440 73 E N 0.694 120.898 120.200 0.007 0.000 2.265 73 E HA -0.194 4.156 4.350 0.000 0.000 0.196 73 E C 0.924 177.530 176.600 0.010 0.000 0.996 73 E CA 1.159 57.564 56.400 0.007 0.000 0.832 73 E CB -0.221 29.483 29.700 0.006 0.000 0.756 73 E HN 0.542 nan 8.360 nan 0.000 0.491 74 E N 0.661 120.869 120.200 0.012 0.000 2.489 74 E HA 0.012 4.362 4.350 0.000 0.000 0.193 74 E C 1.464 178.076 176.600 0.021 0.000 1.057 74 E CA -0.065 56.345 56.400 0.016 0.000 0.866 74 E CB 0.154 29.863 29.700 0.015 0.000 0.916 74 E HN 0.398 nan 8.360 nan 0.000 0.500 75 E N 0.927 121.139 120.200 0.020 0.000 2.028 75 E HA -0.143 4.207 4.350 0.000 0.000 0.190 75 E C 2.039 178.653 176.600 0.024 0.000 0.984 75 E CA 0.722 57.136 56.400 0.024 0.000 0.800 75 E CB 0.019 29.729 29.700 0.017 0.000 0.758 75 E HN 0.242 nan 8.360 nan 0.000 0.448 76 I N 1.735 122.315 120.570 0.018 0.000 2.091 76 I HA -0.249 3.921 4.170 0.000 0.000 0.239 76 I C -0.596 175.535 176.117 0.023 0.000 1.061 76 I CA 1.355 62.666 61.300 0.018 0.000 1.317 76 I CB -1.451 36.557 38.000 0.014 0.000 1.031 76 I HN 0.148 nan 8.210 nan 0.000 0.401 77 P HA -0.169 nan 4.420 nan 0.000 0.218 77 P C 1.907 179.227 177.300 0.034 0.000 1.149 77 P CA 1.258 64.375 63.100 0.028 0.000 0.817 77 P CB -0.107 31.608 31.700 0.025 0.000 0.785 78 L N -0.881 120.363 121.223 0.035 0.000 2.012 78 L HA -0.124 4.216 4.340 0.000 0.000 0.210 78 L C 2.324 179.223 176.870 0.049 0.000 1.073 78 L CA 2.194 57.059 54.840 0.043 0.000 0.748 78 L CB -1.219 40.867 42.059 0.045 0.000 0.891 78 L HN -0.169 nan 8.230 nan 0.000 0.431 79 M N -1.587 118.041 119.600 0.046 0.000 2.288 79 M HA -0.039 4.441 4.480 0.000 0.000 0.266 79 M C 2.078 178.403 176.300 0.043 0.000 1.072 79 M CA 1.427 56.756 55.300 0.049 0.000 1.132 79 M CB -1.368 31.257 32.600 0.041 0.000 1.386 79 M HN 0.271 nan 8.290 nan 0.000 0.432 80 T N 0.779 115.354 114.554 0.035 0.000 2.852 80 T HA 0.119 4.469 4.350 0.000 0.000 0.256 80 T C 1.980 176.697 174.700 0.029 0.000 1.038 80 T CA 0.788 62.904 62.100 0.028 0.000 1.141 80 T CB 0.017 68.899 68.868 0.024 0.000 0.869 80 T HN 0.265 nan 8.240 nan 0.000 0.439 81 L N 0.843 122.088 121.223 0.037 0.000 2.375 81 L HA 0.179 4.519 4.340 0.000 0.000 0.215 81 L C 0.820 177.722 176.870 0.054 0.000 1.108 81 L CA 0.121 54.987 54.840 0.044 0.000 0.830 81 L CB -0.153 41.937 42.059 0.051 0.000 0.959 81 L HN 0.046 nan 8.230 nan 0.000 0.457 82 S N -0.082 115.651 115.700 0.055 0.000 2.488 82 S HA 0.162 4.633 4.470 0.000 0.000 0.278 82 S C -0.121 174.513 174.600 0.056 0.000 1.259 82 S CA -0.440 57.798 58.200 0.065 0.000 1.061 82 S CB 0.412 63.652 63.200 0.066 0.000 0.910 82 S HN 0.192 nan 8.310 nan 0.000 0.491 83 C N 3.784 123.120 119.300 0.061 0.000 2.493 83 C HA 0.505 4.965 4.460 0.000 0.000 0.326 83 C C 0.637 175.664 174.990 0.062 0.000 1.200 83 C CA -1.085 57.957 59.018 0.040 0.000 1.739 83 C CB 0.353 28.093 27.740 0.000 0.000 2.300 83 C HN 0.769 nan 8.230 nan 0.000 0.500 84 I N 2.742 123.342 120.570 0.050 0.000 2.668 84 I HA 0.328 4.498 4.170 0.000 0.000 0.285 84 I C 1.375 177.536 176.117 0.073 0.000 1.168 84 I CA 1.831 63.168 61.300 0.063 0.000 1.424 84 I CB 0.035 38.064 38.000 0.049 0.000 1.377 84 I HN 1.108 nan 8.210 nan 0.000 0.560 85 G N 4.382 113.250 108.800 0.115 0.000 2.232 85 G HA2 -0.250 3.710 3.960 0.000 0.000 0.226 85 G HA3 -0.250 3.710 3.960 0.000 0.000 0.226 85 G C 0.207 175.279 174.900 0.286 0.000 0.996 85 G CA -0.373 44.817 45.100 0.150 0.000 0.626 85 G HN 0.652 nan 8.290 nan 0.000 0.509 86 N N 1.236 120.074 118.700 0.229 0.000 2.441 86 N HA 0.364 5.104 4.740 0.000 0.000 0.251 86 N C 0.182 175.820 175.510 0.214 0.000 1.242 86 N CA 0.105 53.300 53.050 0.241 0.000 0.898 86 N CB 0.579 39.175 38.487 0.182 0.000 1.100 86 N HN 0.488 nan 8.380 nan 0.000 0.443 87 E N 1.308 121.601 120.200 0.156 0.000 2.373 87 E HA 0.140 4.490 4.350 0.000 0.000 0.267 87 E C -1.196 175.371 176.600 -0.056 0.000 1.032 87 E CA -0.317 56.068 56.400 -0.025 0.000 0.889 87 E CB 0.655 30.349 29.700 -0.010 0.000 0.984 87 E HN 0.150 nan 8.360 nan 0.000 0.425 88 V N 5.665 125.488 119.914 -0.151 0.000 2.656 88 V HA 0.420 4.540 4.120 0.000 0.000 0.307 88 V C -0.524 175.573 176.094 0.005 0.000 1.051 88 V CA -0.750 61.513 62.300 -0.062 0.000 0.893 88 V CB 1.610 33.370 31.823 -0.105 0.000 0.999 88 V HN 0.547 nan 8.190 nan 0.000 0.426 89 I N 3.848 124.452 120.570 0.058 0.000 2.498 89 I HA 0.449 4.619 4.170 0.000 0.000 0.290 89 I C -0.175 175.985 176.117 0.073 0.000 1.032 89 I CA -0.684 60.657 61.300 0.068 0.000 1.073 89 I CB 2.109 40.118 38.000 0.015 0.000 1.251 89 I HN 0.285 nan 8.210 nan 0.000 0.426 90 V N 6.543 126.483 119.914 0.043 0.000 2.508 90 V HA 0.133 4.253 4.120 0.000 0.000 0.281 90 V C 0.907 176.978 176.094 -0.037 0.000 1.041 90 V CA 0.031 62.304 62.300 -0.045 0.000 1.016 90 V CB 0.993 32.707 31.823 -0.181 0.000 0.984 90 V HN 0.689 nan 8.190 nan 0.000 0.478 91 M N 3.426 123.007 119.600 -0.032 0.000 2.313 91 M HA 0.229 4.709 4.480 0.000 0.000 0.273 91 M C 0.479 176.760 176.300 -0.032 0.000 1.049 91 M CA 0.279 55.564 55.300 -0.025 0.000 1.004 91 M CB 0.171 32.764 32.600 -0.013 0.000 1.461 91 M HN 0.844 nan 8.290 nan 0.000 0.514 92 S N -1.605 114.069 115.700 -0.044 0.000 2.643 92 S HA 0.843 5.313 4.470 0.000 0.000 0.270 92 S C 0.099 174.665 174.600 -0.057 0.000 1.166 92 S CA -0.046 58.129 58.200 -0.043 0.000 0.815 92 S CB 1.700 64.879 63.200 -0.034 0.000 1.139 92 S HN 0.597 nan 8.310 nan 0.000 0.472 93 G N 1.129 109.900 108.800 -0.049 0.000 2.741 93 G HA2 -0.129 3.831 3.960 0.000 0.000 0.222 93 G HA3 -0.129 3.831 3.960 0.000 0.000 0.222 93 G C -0.270 174.596 174.900 -0.057 0.000 1.364 93 G CA 0.325 45.393 45.100 -0.053 0.000 0.866 93 G HN 0.796 nan 8.290 nan 0.000 0.555 94 D N 0.270 120.635 120.400 -0.058 0.000 2.348 94 D HA 0.221 4.861 4.640 0.000 0.000 0.216 94 D C 2.234 178.494 176.300 -0.067 0.000 0.970 94 D CA 1.472 55.441 54.000 -0.053 0.000 0.889 94 D CB -0.166 40.608 40.800 -0.044 0.000 0.912 94 D HN 0.925 nan 8.370 nan 0.000 0.524 95 A N 0.249 123.011 122.820 -0.097 0.000 2.423 95 A HA 0.039 4.359 4.320 0.000 0.000 0.246 95 A C 0.981 178.495 177.584 -0.116 0.000 1.278 95 A CA -0.354 51.608 52.037 -0.125 0.000 0.903 95 A CB -0.201 18.673 19.000 -0.209 0.000 0.997 95 A HN -0.044 nan 8.150 nan 0.000 0.510 96 K N 0.176 120.525 120.400 -0.085 0.000 2.530 96 K HA 0.194 4.514 4.320 0.000 0.000 0.280 96 K C 1.270 177.839 176.600 -0.051 0.000 1.004 96 K CA 1.264 57.512 56.287 -0.065 0.000 1.071 96 K CB -0.106 32.365 32.500 -0.047 0.000 0.876 96 K HN 0.786 nan 8.250 nan 0.000 0.487 97 G N 2.093 110.868 108.800 -0.041 0.000 2.234 97 G HA2 -0.251 3.709 3.960 0.000 0.000 0.235 97 G HA3 -0.251 3.709 3.960 0.000 0.000 0.235 97 G C -0.028 174.860 174.900 -0.019 0.000 0.997 97 G CA 0.188 45.272 45.100 -0.025 0.000 0.623 97 G HN 0.638 nan 8.290 nan 0.000 0.514 98 S N 0.992 116.670 115.700 -0.037 0.000 2.562 98 S HA 0.581 5.051 4.470 0.000 0.000 0.281 98 S C 0.593 175.238 174.600 0.075 0.000 1.333 98 S CA 0.012 58.206 58.200 -0.010 0.000 1.052 98 S CB 0.942 64.087 63.200 -0.092 0.000 0.884 98 S HN 0.536 nan 8.310 nan 0.000 0.506 99 R N 0.687 121.249 120.500 0.103 0.000 2.637 99 R HA 0.711 5.051 4.340 0.000 0.000 0.291 99 R C 0.402 176.699 176.300 -0.006 0.000 0.963 99 R CA -0.538 55.585 56.100 0.039 0.000 0.901 99 R CB 1.920 32.164 30.300 -0.093 0.000 1.160 99 R HN 0.739 nan 8.270 nan 0.000 0.457 100 G N 1.112 109.722 108.800 -0.316 0.000 2.911 100 G HA2 0.661 4.621 3.960 0.000 0.000 0.299 100 G HA3 0.661 4.621 3.960 0.000 0.000 0.299 100 G C -1.684 172.668 174.900 -0.915 0.000 1.283 100 G CA -0.443 44.217 45.100 -0.734 0.000 0.805 100 G HN 0.297 nan 8.290 nan 0.000 0.548 101 F N -0.461 119.353 119.950 -0.228 0.000 2.569 101 F HA 0.483 5.010 4.527 0.000 0.000 0.312 101 F C 0.180 175.922 175.800 -0.097 0.000 1.109 101 F CA -0.814 57.133 58.000 -0.088 0.000 0.919 101 F CB 2.381 41.373 39.000 -0.014 0.000 1.211 101 F HN 0.227 nan 8.300 nan 0.000 0.446 102 V N 2.182 122.181 119.914 0.142 0.000 2.485 102 V HA 0.082 4.202 4.120 0.000 0.000 0.287 102 V C 1.012 177.170 176.094 0.107 0.000 1.022 102 V CA 0.818 63.171 62.300 0.088 0.000 1.067 102 V CB 0.847 32.724 31.823 0.089 0.000 0.967 102 V HN 1.026 nan 8.190 nan 0.000 0.479 103 T N 1.169 115.772 114.554 0.082 0.000 3.037 103 T HA 0.472 4.822 4.350 0.000 0.000 0.251 103 T C 0.708 175.445 174.700 0.061 0.000 1.079 103 T CA 0.488 62.629 62.100 0.067 0.000 1.067 103 T CB 0.486 69.392 68.868 0.063 0.000 0.948 103 T HN 1.115 nan 8.240 nan 0.000 0.496 104 G N 0.667 109.511 108.800 0.074 0.000 2.321 104 G HA2 0.507 4.467 3.960 0.000 0.000 0.296 104 G HA3 0.507 4.467 3.960 0.000 0.000 0.296 104 G C -2.294 172.671 174.900 0.110 0.000 1.287 104 G CA -0.725 44.425 45.100 0.083 0.000 0.846 104 G HN 0.580 nan 8.290 nan 0.000 0.508 105 K N -0.833 119.648 120.400 0.136 0.000 2.568 105 K HA 0.616 4.936 4.320 0.000 0.000 0.273 105 K C -1.994 174.759 176.600 0.255 0.000 0.951 105 K CA -1.027 55.365 56.287 0.175 0.000 0.854 105 K CB 2.297 34.876 32.500 0.132 0.000 1.424 105 K HN 0.764 nan 8.250 nan 0.000 0.427 106 H N 0.650 119.797 119.070 0.129 0.000 2.906 106 H HA 0.339 4.895 4.556 0.000 0.000 0.324 106 H C -0.668 174.695 175.328 0.057 0.000 0.973 106 H CA -0.751 55.376 56.048 0.132 0.000 1.321 106 H CB 1.615 31.451 29.762 0.122 0.000 1.535 106 H HN 0.909 nan 8.280 nan 0.000 0.518 107 G N 1.862 110.708 108.800 0.077 0.000 2.537 107 G HA2 0.461 4.421 3.960 0.000 0.000 0.273 107 G HA3 0.461 4.421 3.960 0.000 0.000 0.273 107 G C 0.617 175.365 174.900 -0.252 0.000 1.189 107 G CA 0.365 45.426 45.100 -0.064 0.000 0.881 107 G HN 1.015 nan 8.290 nan 0.000 0.535 108 G N -0.979 107.706 108.800 -0.191 0.000 3.662 108 G HA2 -0.192 3.768 3.960 0.000 0.000 0.251 108 G HA3 -0.192 3.768 3.960 0.000 0.000 0.251 108 G C 1.586 176.332 174.900 -0.257 0.000 1.815 108 G CA 1.336 46.308 45.100 -0.214 0.000 1.373 108 G HN 1.964 nan 8.290 nan 0.000 0.571 109 V N -0.772 118.892 119.914 -0.417 0.000 2.867 109 V HA 0.112 4.232 4.120 0.000 0.000 0.260 109 V C 1.038 176.919 176.094 -0.354 0.000 1.099 109 V CA 1.993 64.032 62.300 -0.435 0.000 1.122 109 V CB -1.117 30.267 31.823 -0.732 0.000 0.708 109 V HN 1.437 nan 8.190 nan 0.000 0.490 110 N N 0.956 119.476 118.700 -0.300 0.000 2.663 110 N HA -0.185 4.555 4.740 0.000 0.000 0.263 110 N C -0.314 175.256 175.510 0.099 0.000 1.109 110 N CA 1.187 54.190 53.050 -0.078 0.000 0.701 110 N CB -2.110 36.364 38.487 -0.022 0.000 0.879 110 N HN 0.917 nan 8.380 nan 0.000 0.550 111 H N -1.331 117.739 119.070 -0.000 0.000 2.492 111 H HA 0.589 5.145 4.556 0.000 0.000 0.345 111 H C -0.024 175.349 175.328 0.075 0.000 1.136 111 H CA -1.103 54.969 56.048 0.040 0.000 1.202 111 H CB 1.670 31.466 29.762 0.057 0.000 1.524 111 H HN -0.069 nan 8.280 nan 0.000 0.506 112 V N 4.723 124.747 119.914 0.184 0.000 2.472 112 V HA 0.225 4.345 4.120 0.000 0.000 0.290 112 V C -0.117 176.042 176.094 0.108 0.000 1.037 112 V CA -0.627 61.751 62.300 0.131 0.000 0.908 112 V CB 1.430 33.307 31.823 0.090 0.000 0.985 112 V HN 0.466 nan 8.190 nan 0.000 0.454 113 L N 5.170 126.456 121.223 0.104 0.000 2.317 113 L HA 0.785 5.125 4.340 0.000 0.000 0.281 113 L C -0.791 176.106 176.870 0.044 0.000 1.024 113 L CA -0.769 54.120 54.840 0.081 0.000 0.810 113 L CB 1.859 43.977 42.059 0.099 0.000 1.240 113 L HN 0.318 nan 8.230 nan 0.000 0.427 114 V N 0.562 120.482 119.914 0.010 0.000 2.760 114 V HA 0.284 4.404 4.120 0.000 0.000 0.309 114 V C -1.028 174.991 176.094 -0.125 0.000 1.077 114 V CA -0.706 61.536 62.300 -0.096 0.000 0.910 114 V CB 2.020 33.719 31.823 -0.205 0.000 1.008 114 V HN 0.733 nan 8.190 nan 0.000 0.424 115 H N 3.708 122.634 119.070 -0.239 0.000 2.519 115 H HA 0.696 5.252 4.556 0.000 0.000 0.316 115 H C -1.427 173.671 175.328 -0.383 0.000 1.065 115 H CA -0.280 55.669 56.048 -0.165 0.000 1.264 115 H CB 0.763 30.520 29.762 -0.009 0.000 1.413 115 H HN 0.436 nan 8.280 nan 0.000 0.465 116 F N 2.324 121.980 119.950 -0.490 0.000 2.523 116 F HA 0.227 4.754 4.527 0.000 0.000 0.329 116 F C 0.468 175.940 175.800 -0.547 0.000 1.061 116 F CA -1.039 56.748 58.000 -0.355 0.000 0.967 116 F CB 1.216 40.098 39.000 -0.196 0.000 1.218 116 F HN 0.608 nan 8.300 nan 0.000 0.480 117 E N 0.813 121.001 120.200 -0.019 0.000 2.408 117 E HA 0.019 4.369 4.350 0.000 0.000 0.259 117 E C 0.442 177.055 176.600 0.022 0.000 1.110 117 E CA -0.303 56.112 56.400 0.025 0.000 0.929 117 E CB 0.811 30.585 29.700 0.124 0.000 0.971 117 E HN 0.876 nan 8.360 nan 0.000 0.438 118 E N 0.965 121.192 120.200 0.045 0.000 2.118 118 E HA -0.249 4.101 4.350 0.000 0.000 0.195 118 E C 1.385 178.013 176.600 0.047 0.000 0.992 118 E CA 1.694 58.124 56.400 0.050 0.000 0.804 118 E CB 0.129 29.870 29.700 0.069 0.000 0.741 118 E HN 0.565 nan 8.360 nan 0.000 0.458 119 E N -0.101 120.124 120.200 0.041 0.000 2.118 119 E HA -0.171 4.179 4.350 0.000 0.000 0.195 119 E C 2.037 178.643 176.600 0.010 0.000 0.992 119 E CA 1.125 57.542 56.400 0.028 0.000 0.804 119 E CB -0.163 29.552 29.700 0.026 0.000 0.741 119 E HN 0.118 nan 8.360 nan 0.000 0.458 120 V N 0.937 120.849 119.914 -0.003 0.000 2.490 120 V HA -0.215 3.906 4.120 0.000 0.000 0.250 120 V C 2.092 178.142 176.094 -0.073 0.000 1.061 120 V CA 1.304 63.567 62.300 -0.061 0.000 1.064 120 V CB -0.453 31.311 31.823 -0.099 0.000 0.670 120 V HN 0.285 nan 8.190 nan 0.000 0.461 121 L N 0.451 121.667 121.223 -0.012 0.000 2.083 121 L HA -0.079 4.261 4.340 0.000 0.000 0.209 121 L C 2.567 179.509 176.870 0.119 0.000 1.083 121 L CA 1.665 56.516 54.840 0.018 0.000 0.752 121 L CB -1.099 41.001 42.059 0.068 0.000 0.899 121 L HN 0.479 nan 8.230 nan 0.000 0.433 122 G N -0.119 108.746 108.800 0.108 0.000 2.559 122 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 122 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 122 G C 1.574 176.493 174.900 0.033 0.000 1.126 122 G CA 0.238 45.390 45.100 0.086 0.000 0.778 122 G HN 0.341 nan 8.290 nan 0.000 0.543 123 K N -0.472 119.925 120.400 -0.006 0.000 2.353 123 K HA 0.282 4.602 4.320 0.000 0.000 0.195 123 K C 0.481 177.047 176.600 -0.056 0.000 1.031 123 K CA -0.242 56.023 56.287 -0.035 0.000 1.079 123 K CB 0.523 32.990 32.500 -0.056 0.000 0.857 123 K HN 0.245 nan 8.250 nan 0.000 0.535 124 L N 1.321 122.505 121.223 -0.064 0.000 2.418 124 L HA 0.298 4.639 4.340 0.000 0.000 0.265 124 L C -0.207 176.635 176.870 -0.047 0.000 1.143 124 L CA -0.592 54.185 54.840 -0.105 0.000 0.809 124 L CB 0.689 42.644 42.059 -0.174 0.000 1.124 124 L HN -0.001 nan 8.230 nan 0.000 0.456 125 M N 1.608 121.172 119.600 -0.060 0.000 2.446 125 M HA 0.388 4.868 4.480 0.000 0.000 0.294 125 M C -1.000 175.272 176.300 -0.046 0.000 1.158 125 M CA -0.524 54.756 55.300 -0.034 0.000 0.899 125 M CB 1.856 34.439 32.600 -0.029 0.000 1.687 125 M HN 0.117 nan 8.290 nan 0.000 0.455 126 V N 5.080 124.973 119.914 -0.035 0.000 2.720 126 V HA 0.327 4.448 4.120 0.000 0.000 0.307 126 V C 1.366 177.437 176.094 -0.039 0.000 1.071 126 V CA 2.098 64.372 62.300 -0.043 0.000 1.199 126 V CB 0.167 31.971 31.823 -0.031 0.000 0.900 126 V HN 1.209 nan 8.190 nan 0.000 0.494 127 G N 3.568 112.342 108.800 -0.044 0.000 2.217 127 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 127 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 127 G C -0.019 174.858 174.900 -0.038 0.000 0.990 127 G CA 0.079 45.157 45.100 -0.036 0.000 0.627 127 G HN 0.698 nan 8.290 nan 0.000 0.522 128 D N 1.609 121.980 120.400 -0.048 0.000 2.443 128 D HA 0.350 4.991 4.640 0.000 0.000 0.239 128 D C 0.896 177.170 176.300 -0.043 0.000 1.136 128 D CA 0.423 54.391 54.000 -0.053 0.000 0.879 128 D CB 0.588 41.340 40.800 -0.079 0.000 1.195 128 D HN 0.416 nan 8.370 nan 0.000 0.443 129 K N 1.800 122.178 120.400 -0.035 0.000 2.298 129 K HA 0.316 4.636 4.320 0.000 0.000 0.280 129 K C -0.130 176.461 176.600 -0.013 0.000 1.032 129 K CA -0.305 55.969 56.287 -0.021 0.000 0.958 129 K CB 1.125 33.614 32.500 -0.018 0.000 0.978 129 K HN 0.284 nan 8.250 nan 0.000 0.472 130 I N 3.705 124.278 120.570 0.005 0.000 2.498 130 I HA 0.243 4.413 4.170 0.000 0.000 0.290 130 I C -0.931 175.205 176.117 0.032 0.000 1.032 130 I CA -0.950 60.369 61.300 0.032 0.000 1.073 130 I CB 1.591 39.625 38.000 0.056 0.000 1.251 130 I HN 0.450 nan 8.210 nan 0.000 0.426 131 L N 7.858 129.104 121.223 0.038 0.000 2.298 131 L HA 0.597 4.938 4.340 0.000 0.000 0.284 131 L C -0.878 176.013 176.870 0.035 0.000 1.013 131 L CA -0.035 54.822 54.840 0.029 0.000 0.824 131 L CB 1.053 43.122 42.059 0.017 0.000 1.221 131 L HN 0.378 nan 8.230 nan 0.000 0.418 132 I N 5.017 125.609 120.570 0.036 0.000 2.339 132 I HA 0.303 4.473 4.170 0.000 0.000 0.290 132 I C 0.122 176.266 176.117 0.046 0.000 0.994 132 I CA -0.531 60.794 61.300 0.042 0.000 1.191 132 I CB 1.113 39.144 38.000 0.051 0.000 1.343 132 I HN 0.505 nan 8.210 nan 0.000 0.458 133 K N 6.170 126.598 120.400 0.046 0.000 2.111 133 K HA 0.396 4.716 4.320 0.000 0.000 0.249 133 K C 0.044 176.712 176.600 0.113 0.000 1.157 133 K CA -0.297 56.020 56.287 0.050 0.000 1.048 133 K CB 0.441 32.951 32.500 0.015 0.000 1.498 133 K HN 0.688 nan 8.250 nan 0.000 0.344 134 A N 2.414 125.304 122.820 0.116 0.000 2.450 134 A HA 0.301 4.621 4.320 0.000 0.000 0.255 134 A C -1.109 176.637 177.584 0.270 0.000 1.096 134 A CA -0.018 52.114 52.037 0.159 0.000 0.778 134 A CB 0.017 19.081 19.000 0.107 0.000 1.031 134 A HN 0.754 nan 8.150 nan 0.000 0.494 135 W N 1.650 122.959 121.300 0.016 0.000 3.889 135 W HA 0.491 5.151 4.660 0.000 0.000 0.310 135 W C 0.200 176.720 176.519 0.002 0.000 1.167 135 W CA -0.019 57.331 57.345 0.009 0.000 1.299 135 W CB 0.697 30.167 29.460 0.016 0.000 1.214 135 W HN 1.511 nan 8.180 nan 0.000 0.451 136 G N 3.008 111.667 108.800 -0.235 0.000 3.465 136 G HA2 -0.095 3.865 3.960 0.000 0.000 0.219 136 G HA3 -0.095 3.865 3.960 0.000 0.000 0.219 136 G C -0.077 174.689 174.900 -0.223 0.000 0.984 136 G CA -0.632 44.237 45.100 -0.385 0.000 0.864 136 G HN 0.264 nan 8.290 nan 0.000 0.485 137 Q N 0.620 120.357 119.800 -0.104 0.000 2.332 137 Q HA 0.462 4.802 4.340 0.000 0.000 0.263 137 Q C 1.254 177.214 176.000 -0.066 0.000 0.979 137 Q CA 1.129 56.887 55.803 -0.076 0.000 0.885 137 Q CB 1.099 29.820 28.738 -0.028 0.000 1.218 137 Q HN 1.438 nan 8.270 nan 0.000 0.405 138 G N 1.225 109.981 108.800 -0.074 0.000 2.176 138 G HA2 -0.266 3.695 3.960 0.000 0.000 0.232 138 G HA3 -0.266 3.695 3.960 0.000 0.000 0.232 138 G C -0.142 174.701 174.900 -0.095 0.000 0.986 138 G CA 0.050 45.114 45.100 -0.060 0.000 0.643 138 G HN 0.475 nan 8.290 nan 0.000 0.522 139 L N 1.207 122.335 121.223 -0.160 0.000 2.490 139 L HA 0.595 4.935 4.340 0.000 0.000 0.274 139 L C 0.353 177.117 176.870 -0.177 0.000 1.201 139 L CA 0.586 55.300 54.840 -0.209 0.000 0.869 139 L CB 0.402 42.258 42.059 -0.337 0.000 1.123 139 L HN 0.237 nan 8.230 nan 0.000 0.484 140 K N 5.595 125.909 120.400 -0.142 0.000 2.422 140 K HA 0.474 4.795 4.320 0.000 0.000 0.251 140 K C -1.359 175.195 176.600 -0.077 0.000 0.933 140 K CA -0.737 55.492 56.287 -0.098 0.000 0.798 140 K CB 1.772 34.240 32.500 -0.052 0.000 1.238 140 K HN 0.500 nan 8.250 nan 0.000 0.428 141 L N 5.017 126.218 121.223 -0.037 0.000 2.312 141 L HA 0.196 4.536 4.340 0.000 0.000 0.287 141 L C 1.165 178.066 176.870 0.052 0.000 1.091 141 L CA -0.248 54.623 54.840 0.052 0.000 0.846 141 L CB 0.134 42.278 42.059 0.142 0.000 1.219 141 L HN 0.592 nan 8.230 nan 0.000 0.439 142 L N 1.918 123.155 121.223 0.023 0.000 2.201 142 L HA -0.114 4.226 4.340 0.000 0.000 0.212 142 L C 1.275 178.108 176.870 -0.062 0.000 1.105 142 L CA 0.905 55.737 54.840 -0.012 0.000 0.775 142 L CB -0.145 41.909 42.059 -0.008 0.000 0.913 142 L HN 0.677 nan 8.230 nan 0.000 0.440 143 D N -1.672 118.647 120.400 -0.134 0.000 2.339 143 D HA 0.021 4.661 4.640 0.000 0.000 0.217 143 D C 0.457 176.383 176.300 -0.623 0.000 1.050 143 D CA 0.581 54.365 54.000 -0.360 0.000 0.856 143 D CB 0.219 40.746 40.800 -0.454 0.000 0.922 143 D HN 0.424 nan 8.370 nan 0.000 0.518 144 H N 0.278 119.350 119.070 0.005 0.000 2.439 144 H HA 0.148 4.705 4.556 0.000 0.000 0.228 144 H C -1.669 173.653 175.328 -0.009 0.000 1.423 144 H CA -1.196 54.853 56.048 0.000 0.000 1.386 144 H CB 1.372 31.138 29.762 0.006 0.000 1.641 144 H HN -0.020 nan 8.280 nan 0.000 0.508 145 P HA -0.162 nan 4.420 nan 0.000 0.217 145 P C 0.652 177.970 177.300 0.031 0.000 1.148 145 P CA 1.179 64.296 63.100 0.028 0.000 0.828 145 P CB 0.495 32.200 31.700 0.009 0.000 0.783 146 D N -0.645 119.780 120.400 0.042 0.000 2.328 146 D HA 0.075 4.715 4.640 0.000 0.000 0.226 146 D C 0.224 176.531 176.300 0.012 0.000 1.066 146 D CA 0.230 54.245 54.000 0.025 0.000 0.861 146 D CB 0.490 41.304 40.800 0.024 0.000 0.912 146 D HN 0.093 nan 8.370 nan 0.000 0.521 147 V N 2.463 122.391 119.914 0.024 0.000 2.328 147 V HA 0.131 4.251 4.120 0.000 0.000 0.278 147 V C 0.143 176.218 176.094 -0.031 0.000 1.021 147 V CA -0.769 61.526 62.300 -0.008 0.000 0.838 147 V CB 1.677 33.494 31.823 -0.011 0.000 0.999 147 V HN -0.169 nan 8.190 nan 0.000 0.447 148 K N 4.320 124.680 120.400 -0.067 0.000 2.172 148 K HA 0.644 4.964 4.320 0.000 0.000 0.276 148 K C -0.315 176.219 176.600 -0.111 0.000 1.013 148 K CA -0.370 55.856 56.287 -0.102 0.000 0.913 148 K CB 2.028 34.438 32.500 -0.149 0.000 1.055 148 K HN 0.552 nan 8.250 nan 0.000 0.461 149 V N -0.292 119.531 119.914 -0.151 0.000 2.960 149 V HA 0.821 4.941 4.120 0.000 0.000 0.315 149 V C -0.303 175.674 176.094 -0.194 0.000 1.087 149 V CA -1.083 61.100 62.300 -0.196 0.000 0.982 149 V CB 1.664 33.265 31.823 -0.369 0.000 1.039 149 V HN 0.929 nan 8.190 nan 0.000 0.437 150 M N 0.754 120.250 119.600 -0.172 0.000 2.853 150 M HA 0.596 5.076 4.480 0.000 0.000 0.273 150 M C -0.432 175.809 176.300 -0.099 0.000 1.128 150 M CA -0.621 54.598 55.300 -0.134 0.000 0.814 150 M CB 1.791 34.330 32.600 -0.102 0.000 1.667 150 M HN 0.620 nan 8.290 nan 0.000 0.519 151 N N -0.149 118.505 118.700 -0.076 0.000 2.713 151 N HA -0.163 4.577 4.740 0.000 0.000 0.251 151 N C -1.023 174.465 175.510 -0.037 0.000 1.117 151 N CA 1.515 54.543 53.050 -0.036 0.000 0.770 151 N CB -1.203 37.282 38.487 -0.005 0.000 1.137 151 N HN 0.787 nan 8.380 nan 0.000 0.566 152 I N 0.220 120.737 120.570 -0.089 0.000 2.569 152 I HA 0.153 4.323 4.170 0.000 0.000 0.290 152 I C -0.347 175.681 176.117 -0.149 0.000 1.088 152 I CA -0.728 60.529 61.300 -0.072 0.000 1.047 152 I CB 1.589 39.581 38.000 -0.014 0.000 1.237 152 I HN -0.083 nan 8.210 nan 0.000 0.421 153 D N 8.600 128.945 120.400 -0.092 0.000 2.487 153 D HA 0.030 4.670 4.640 0.000 0.000 0.243 153 D C -1.864 174.283 176.300 -0.255 0.000 1.154 153 D CA -0.911 52.997 54.000 -0.155 0.000 0.876 153 D CB 1.793 42.616 40.800 0.037 0.000 1.161 153 D HN 0.308 nan 8.370 nan 0.000 0.478 154 P HA -0.110 nan 4.420 nan 0.000 0.218 154 P C 0.659 177.858 177.300 -0.168 0.000 1.148 154 P CA 0.779 63.615 63.100 -0.441 0.000 0.822 154 P CB 0.338 31.579 31.700 -0.766 0.000 0.784 155 D N -0.950 119.402 120.400 -0.080 0.000 2.117 155 D HA -0.120 4.520 4.640 0.000 0.000 0.198 155 D C 1.830 178.103 176.300 -0.045 0.000 0.982 155 D CA 0.902 54.924 54.000 0.037 0.000 0.828 155 D CB -0.802 40.113 40.800 0.192 0.000 0.967 155 D HN 0.067 nan 8.370 nan 0.000 0.464 156 L N 0.072 121.274 121.223 -0.035 0.000 2.093 156 L HA -0.063 4.277 4.340 0.000 0.000 0.208 156 L C 2.042 178.831 176.870 -0.135 0.000 1.085 156 L CA 1.216 55.999 54.840 -0.094 0.000 0.755 156 L CB -0.766 41.266 42.059 -0.044 0.000 0.904 156 L HN -0.086 nan 8.230 nan 0.000 0.435 157 F N 0.984 120.803 119.950 -0.218 0.000 2.120 157 F HA -0.260 4.268 4.527 0.000 0.000 0.300 157 F C 2.286 177.924 175.800 -0.269 0.000 1.095 157 F CA 2.143 60.011 58.000 -0.218 0.000 1.249 157 F CB -0.251 38.626 39.000 -0.205 0.000 0.995 157 F HN 0.274 nan 8.300 nan 0.000 0.480 158 E N -0.345 119.661 120.200 -0.324 0.000 2.338 158 E HA -0.159 4.192 4.350 0.000 0.000 0.197 158 E C 1.543 177.826 176.600 -0.528 0.000 1.007 158 E CA 0.830 56.856 56.400 -0.624 0.000 0.849 158 E CB -0.085 29.151 29.700 -0.773 0.000 0.774 158 E HN 0.482 nan 8.360 nan 0.000 0.506 159 K N 0.186 120.305 120.400 -0.467 0.000 2.374 159 K HA 0.147 4.467 4.320 0.000 0.000 0.196 159 K C 1.301 177.449 176.600 -0.754 0.000 1.023 159 K CA -0.050 55.911 56.287 -0.543 0.000 1.103 159 K CB 0.474 32.591 32.500 -0.638 0.000 0.848 159 K HN 0.089 nan 8.250 nan 0.000 0.528 160 L N 0.271 121.140 121.223 -0.589 0.000 2.599 160 L HA 0.065 4.405 4.340 0.000 0.000 0.230 160 L C 0.988 177.703 176.870 -0.259 0.000 1.141 160 L CA 0.412 54.980 54.840 -0.453 0.000 0.877 160 L CB -0.278 41.569 42.059 -0.352 0.000 1.009 160 L HN 0.438 nan 8.230 nan 0.000 0.447 161 G N 0.981 109.641 108.800 -0.233 0.000 2.147 161 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 161 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 161 G C 0.209 175.040 174.900 -0.114 0.000 1.005 161 G CA -0.195 44.834 45.100 -0.119 0.000 0.713 161 G HN 0.305 nan 8.290 nan 0.000 0.515 162 I N 0.456 120.913 120.570 -0.188 0.000 2.529 162 I HA 0.272 4.442 4.170 0.000 0.000 0.284 162 I C 0.709 176.776 176.117 -0.083 0.000 1.082 162 I CA 0.371 61.575 61.300 -0.159 0.000 1.406 162 I CB 0.928 38.747 38.000 -0.302 0.000 1.405 162 I HN 0.157 nan 8.210 nan 0.000 0.548 163 Q N 5.767 125.558 119.800 -0.014 0.000 2.310 163 Q HA 0.285 4.625 4.340 0.000 0.000 0.270 163 Q C -0.896 175.153 176.000 0.081 0.000 1.025 163 Q CA -0.652 55.160 55.803 0.015 0.000 0.772 163 Q CB 2.617 31.342 28.738 -0.022 0.000 1.253 163 Q HN 0.518 nan 8.270 nan 0.000 0.450 164 E N 3.088 123.328 120.200 0.066 0.000 2.223 164 E HA 0.212 4.562 4.350 0.000 0.000 0.282 164 E C -1.146 175.522 176.600 0.113 0.000 1.046 164 E CA -0.088 56.370 56.400 0.097 0.000 0.857 164 E CB 0.739 30.509 29.700 0.118 0.000 1.055 164 E HN 0.304 nan 8.360 nan 0.000 0.409 165 K N 4.113 124.613 120.400 0.166 0.000 2.581 165 K HA 0.178 4.499 4.320 0.000 0.000 0.249 165 K C -0.950 175.731 176.600 0.136 0.000 0.966 165 K CA -0.594 55.772 56.287 0.132 0.000 0.811 165 K CB 0.764 33.315 32.500 0.085 0.000 1.223 165 K HN 0.561 nan 8.250 nan 0.000 0.438 166 N N 3.001 121.754 118.700 0.089 0.000 2.714 166 N HA -0.230 4.510 4.740 0.000 0.000 0.252 166 N C 0.456 176.015 175.510 0.081 0.000 1.014 166 N CA 1.630 54.724 53.050 0.073 0.000 0.735 166 N CB -1.091 37.434 38.487 0.063 0.000 0.924 166 N HN 1.125 nan 8.380 nan 0.000 0.540 167 G N -1.426 107.441 108.800 0.111 0.000 2.184 167 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 167 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 167 G C 0.041 175.027 174.900 0.142 0.000 0.975 167 G CA 1.021 46.216 45.100 0.158 0.000 0.642 167 G HN 0.551 nan 8.290 nan 0.000 0.536 168 K N -0.286 120.150 120.400 0.059 0.000 2.203 168 K HA 0.710 5.030 4.320 0.000 0.000 0.251 168 K C -0.063 176.459 176.600 -0.129 0.000 0.944 168 K CA -0.918 55.325 56.287 -0.073 0.000 0.829 168 K CB 1.791 34.208 32.500 -0.137 0.000 1.125 168 K HN 0.162 nan 8.250 nan 0.000 0.430 169 I N 3.404 123.836 120.570 -0.229 0.000 2.328 169 I HA 0.169 4.340 4.170 0.000 0.000 0.287 169 I C -0.121 175.872 176.117 -0.207 0.000 1.012 169 I CA -0.616 60.572 61.300 -0.187 0.000 1.195 169 I CB 0.564 38.432 38.000 -0.220 0.000 1.350 169 I HN 0.376 nan 8.210 nan 0.000 0.464 170 H N 6.044 125.074 119.070 -0.066 0.000 2.552 170 H HA 0.424 4.981 4.556 0.000 0.000 0.311 170 H C -0.721 174.569 175.328 -0.064 0.000 1.071 170 H CA -0.484 55.532 56.048 -0.053 0.000 1.307 170 H CB 2.058 31.794 29.762 -0.042 0.000 1.416 170 H HN 0.236 nan 8.280 nan 0.000 0.464 171 V N 6.253 126.185 119.914 0.030 0.000 2.443 171 V HA 0.196 4.316 4.120 0.000 0.000 0.293 171 V C -2.278 173.816 176.094 0.001 0.000 1.021 171 V CA -2.031 60.263 62.300 -0.010 0.000 0.848 171 V CB 1.729 33.535 31.823 -0.029 0.000 0.998 171 V HN 0.616 nan 8.190 nan 0.000 0.424 172 P HA 0.269 nan 4.420 nan 0.000 0.271 172 P C -0.651 176.648 177.300 -0.002 0.000 1.226 172 P CA 0.174 63.274 63.100 0.001 0.000 0.765 172 P CB 0.927 32.628 31.700 0.001 0.000 0.835 173 V N 1.279 121.191 119.914 -0.002 0.000 3.007 173 V HA 0.439 4.559 4.120 0.000 0.000 0.311 173 V C 0.842 176.931 176.094 -0.008 0.000 1.120 173 V CA -0.679 61.617 62.300 -0.006 0.000 0.980 173 V CB 1.820 33.636 31.823 -0.013 0.000 1.033 173 V HN 0.300 nan 8.190 nan 0.000 0.429 174 V N -0.798 119.111 119.914 -0.010 0.000 3.406 174 V HA 0.807 4.927 4.120 0.000 0.000 0.263 174 V C 0.722 176.807 176.094 -0.016 0.000 1.172 174 V CA 1.028 63.322 62.300 -0.011 0.000 1.140 174 V CB -0.355 31.463 31.823 -0.008 0.000 0.784 174 V HN 2.127 nan 8.190 nan 0.000 0.467 175 A N -0.286 122.522 122.820 -0.021 0.000 2.608 175 A HA 0.731 5.051 4.320 0.000 0.000 0.292 175 A C -1.081 176.481 177.584 -0.037 0.000 1.066 175 A CA -0.914 51.106 52.037 -0.029 0.000 0.676 175 A CB 1.353 20.335 19.000 -0.031 0.000 1.277 175 A HN 0.254 nan 8.150 nan 0.000 0.413 176 K N 1.246 121.620 120.400 -0.043 0.000 2.394 176 K HA 0.616 4.936 4.320 0.000 0.000 0.260 176 K C -1.418 175.137 176.600 -0.074 0.000 0.967 176 K CA -0.120 56.136 56.287 -0.051 0.000 0.855 176 K CB 1.755 34.232 32.500 -0.039 0.000 1.101 176 K HN 0.567 nan 8.250 nan 0.000 0.433 177 I N 5.107 125.616 120.570 -0.102 0.000 2.354 177 I HA 0.280 4.451 4.170 0.000 0.000 0.292 177 I C -2.203 173.797 176.117 -0.195 0.000 0.989 177 I CA -2.579 58.632 61.300 -0.148 0.000 1.188 177 I CB 1.538 39.439 38.000 -0.165 0.000 1.342 177 I HN 0.287 nan 8.210 nan 0.000 0.457 178 P HA 0.084 nan 4.420 nan 0.000 0.272 178 P C 0.430 177.517 177.300 -0.356 0.000 1.223 178 P CA -0.205 62.715 63.100 -0.300 0.000 0.784 178 P CB 0.902 32.307 31.700 -0.491 0.000 0.923 179 A N 2.643 125.347 122.820 -0.194 0.000 1.917 179 A HA -0.252 4.069 4.320 0.000 0.000 0.219 179 A C 1.885 179.412 177.584 -0.095 0.000 1.182 179 A CA 1.911 53.836 52.037 -0.187 0.000 0.633 179 A CB -1.839 17.332 19.000 0.284 0.000 0.819 179 A HN 0.810 nan 8.150 nan 0.000 0.448 180 H N -2.553 116.520 119.070 0.004 0.000 2.546 180 H HA 0.086 4.642 4.556 0.000 0.000 0.277 180 H C 1.185 176.505 175.328 -0.013 0.000 1.004 180 H CA 1.077 57.129 56.048 0.006 0.000 1.231 180 H CB -0.369 29.389 29.762 -0.005 0.000 1.382 180 H HN 0.346 nan 8.280 nan 0.000 0.580 181 M N 0.842 120.272 119.600 -0.283 0.000 2.561 181 M HA 0.157 4.637 4.480 0.000 0.000 0.238 181 M C 0.123 176.351 176.300 -0.120 0.000 1.131 181 M CA 0.181 55.387 55.300 -0.158 0.000 1.046 181 M CB -0.115 32.349 32.600 -0.226 0.000 1.532 181 M HN 0.176 nan 8.290 nan 0.000 0.497 182 M N -0.550 118.980 119.600 -0.116 0.000 2.264 182 M HA 0.470 4.950 4.480 0.000 0.000 0.352 182 M C 1.005 177.337 176.300 0.054 0.000 1.173 182 M CA -0.123 55.118 55.300 -0.098 0.000 1.075 182 M CB 0.888 33.412 32.600 -0.126 0.000 1.621 182 M HN 0.156 nan 8.290 nan 0.000 0.457 183 G N 0.702 109.525 108.800 0.039 0.000 3.054 183 G HA2 0.164 4.124 3.960 0.000 0.000 0.201 183 G HA3 0.164 4.124 3.960 0.000 0.000 0.201 183 G C -0.461 174.492 174.900 0.089 0.000 1.694 183 G CA -0.233 44.903 45.100 0.060 0.000 0.742 183 G HN 0.599 nan 8.290 nan 0.000 0.790 184 S N 0.443 116.121 115.700 -0.037 0.000 2.626 184 S HA 0.371 4.841 4.470 0.000 0.000 0.303 184 S C 1.390 176.079 174.600 0.148 0.000 1.256 184 S CA 1.709 59.882 58.200 -0.045 0.000 1.069 184 S CB -0.219 62.790 63.200 -0.319 0.000 0.807 184 S HN 2.112 nan 8.310 nan 0.000 0.500 185 G N 4.191 113.076 108.800 0.142 0.000 2.238 185 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 185 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 185 G C 0.258 175.206 174.900 0.081 0.000 0.996 185 G CA -0.119 45.076 45.100 0.158 0.000 0.632 185 G HN 0.757 nan 8.290 nan 0.000 0.503 186 I N 1.584 122.239 120.570 0.141 0.000 2.880 186 I HA 0.285 4.455 4.170 0.000 0.000 0.296 186 I C 1.878 177.986 176.117 -0.014 0.000 1.220 186 I CA 2.084 63.406 61.300 0.035 0.000 1.435 186 I CB 0.473 38.554 38.000 0.135 0.000 1.339 186 I HN 1.146 nan 8.210 nan 0.000 0.583 187 G N 3.974 112.734 108.800 -0.067 0.000 2.205 187 G HA2 -0.256 3.704 3.960 0.000 0.000 0.261 187 G HA3 -0.256 3.704 3.960 0.000 0.000 0.261 187 G C 0.513 175.390 174.900 -0.039 0.000 0.980 187 G CA 0.003 45.078 45.100 -0.043 0.000 0.632 187 G HN 1.082 nan 8.290 nan 0.000 0.533 188 A N 0.375 123.165 122.820 -0.049 0.000 2.561 188 A HA 0.582 4.902 4.320 0.000 0.000 0.234 188 A C 1.765 179.327 177.584 -0.036 0.000 1.055 188 A CA 1.593 53.610 52.037 -0.034 0.000 0.756 188 A CB 0.316 19.297 19.000 -0.032 0.000 0.986 188 A HN 1.470 nan 8.150 nan 0.000 0.505 189 S N 0.553 116.244 115.700 -0.016 0.000 2.399 189 S HA -0.024 4.446 4.470 0.000 0.000 0.231 189 S C 0.920 175.521 174.600 0.003 0.000 1.022 189 S CA 1.588 59.785 58.200 -0.005 0.000 0.983 189 S CB -0.258 62.942 63.200 0.001 0.000 0.803 189 S HN 1.426 nan 8.310 nan 0.000 0.480 190 S N -0.728 114.968 115.700 -0.007 0.000 2.572 190 S HA 0.440 4.911 4.470 0.000 0.000 0.274 190 S C 0.592 175.174 174.600 -0.029 0.000 1.150 190 S CA -0.061 58.137 58.200 -0.003 0.000 0.944 190 S CB 1.593 64.803 63.200 0.016 0.000 1.071 190 S HN 0.372 nan 8.310 nan 0.000 0.479 191 S N 3.454 119.121 115.700 -0.054 0.000 2.515 191 S HA 0.042 4.512 4.470 0.000 0.000 0.231 191 S C 1.759 176.342 174.600 -0.028 0.000 0.987 191 S CA 0.636 58.797 58.200 -0.064 0.000 0.936 191 S CB -0.377 62.765 63.200 -0.096 0.000 0.766 191 S HN 1.012 nan 8.310 nan 0.000 0.528 192 A N 1.668 124.474 122.820 -0.023 0.000 2.168 192 A HA 0.164 4.484 4.320 0.000 0.000 0.215 192 A C 2.063 179.653 177.584 0.011 0.000 1.152 192 A CA 1.078 53.109 52.037 -0.010 0.000 0.716 192 A CB -0.443 18.551 19.000 -0.011 0.000 0.794 192 A HN 0.818 nan 8.150 nan 0.000 0.465 193 S N -2.968 112.742 115.700 0.016 0.000 2.900 193 S HA 0.382 4.853 4.470 0.000 0.000 0.253 193 S C 0.151 174.776 174.600 0.042 0.000 1.029 193 S CA 0.440 58.657 58.200 0.028 0.000 1.096 193 S CB 0.030 63.242 63.200 0.021 0.000 1.067 193 S HN 0.359 nan 8.310 nan 0.000 0.610 194 T N 1.867 116.452 114.554 0.053 0.000 2.792 194 T HA 0.487 4.837 4.350 0.000 0.000 0.303 194 T C -2.283 172.498 174.700 0.134 0.000 1.310 194 T CA -0.499 61.655 62.100 0.090 0.000 1.007 194 T CB 1.647 70.558 68.868 0.072 0.000 1.335 194 T HN 0.376 nan 8.240 nan 0.000 0.504 195 D N 0.672 121.197 120.400 0.208 0.000 2.437 195 D HA 0.540 5.180 4.640 0.000 0.000 0.259 195 D C -0.695 175.816 176.300 0.352 0.000 1.118 195 D CA -0.257 53.897 54.000 0.257 0.000 1.017 195 D CB 0.770 41.714 40.800 0.240 0.000 1.120 195 D HN 0.616 nan 8.370 nan 0.000 0.541 196 Y N -2.677 117.676 120.300 0.088 0.000 2.625 196 Y HA 0.586 5.136 4.550 0.000 0.000 0.338 196 Y C -1.737 174.189 175.900 0.044 0.000 1.123 196 Y CA -1.616 56.537 58.100 0.090 0.000 1.046 196 Y CB 0.709 39.218 38.460 0.082 0.000 1.299 196 Y HN 0.055 nan 8.280 nan 0.000 0.464 197 D N 2.015 122.424 120.400 0.015 0.000 2.198 197 D HA 0.389 5.029 4.640 0.000 0.000 0.245 197 D C -0.345 175.841 176.300 -0.190 0.000 1.079 197 D CA -0.059 53.894 54.000 -0.079 0.000 0.854 197 D CB 1.660 42.484 40.800 0.040 0.000 1.148 197 D HN 0.620 nan 8.370 nan 0.000 0.456 198 I N 2.541 122.990 120.570 -0.202 0.000 2.421 198 I HA 0.048 4.218 4.170 0.000 0.000 0.291 198 I C 1.117 177.194 176.117 -0.067 0.000 1.089 198 I CA -0.145 61.059 61.300 -0.160 0.000 1.354 198 I CB 0.317 38.237 38.000 -0.133 0.000 1.413 198 I HN 0.278 nan 8.210 nan 0.000 0.513 199 M N 5.504 125.080 119.600 -0.039 0.000 3.242 199 M HA 0.532 5.013 4.480 0.000 0.000 0.250 199 M C 0.011 176.339 176.300 0.047 0.000 1.239 199 M CA -0.240 55.069 55.300 0.016 0.000 1.205 199 M CB 0.122 32.733 32.600 0.018 0.000 1.189 199 M HN 0.454 nan 8.290 nan 0.000 0.531 200 A N 0.647 123.508 122.820 0.069 0.000 2.276 200 A HA 0.562 4.883 4.320 0.000 0.000 0.300 200 A C 0.997 178.685 177.584 0.174 0.000 1.235 200 A CA -0.714 51.379 52.037 0.093 0.000 0.867 200 A CB 0.411 19.458 19.000 0.079 0.000 1.137 200 A HN 0.690 nan 8.150 nan 0.000 0.527 201 S N 2.563 118.332 115.700 0.114 0.000 2.423 201 S HA -0.039 4.431 4.470 0.000 0.000 0.231 201 S C 0.689 175.355 174.600 0.110 0.000 1.014 201 S CA 0.779 59.064 58.200 0.142 0.000 0.965 201 S CB -0.189 63.056 63.200 0.075 0.000 0.785 201 S HN 0.766 nan 8.310 nan 0.000 0.495 202 N N 0.500 119.149 118.700 -0.085 0.000 2.235 202 N HA 0.293 5.033 4.740 0.000 0.000 0.293 202 N C -2.560 172.631 175.510 -0.532 0.000 1.083 202 N CA -1.685 51.147 53.050 -0.365 0.000 0.801 202 N CB 2.159 40.532 38.487 -0.190 0.000 1.559 202 N HN -0.128 nan 8.380 nan 0.000 0.472 203 P HA -0.135 nan 4.420 nan 0.000 0.216 203 P C 0.570 177.725 177.300 -0.241 0.000 1.150 203 P CA 1.495 64.277 63.100 -0.530 0.000 0.843 203 P CB 0.571 31.992 31.700 -0.466 0.000 0.787 204 E N -0.143 119.930 120.200 -0.212 0.000 2.204 204 E HA -0.155 4.195 4.350 0.000 0.000 0.195 204 E C 1.650 178.196 176.600 -0.091 0.000 0.990 204 E CA 1.008 57.333 56.400 -0.124 0.000 0.821 204 E CB -0.816 28.821 29.700 -0.106 0.000 0.750 204 E HN 0.312 nan 8.360 nan 0.000 0.477 205 D N -0.087 120.254 120.400 -0.098 0.000 2.309 205 D HA -0.104 4.536 4.640 0.000 0.000 0.212 205 D C 1.129 177.403 176.300 -0.042 0.000 0.968 205 D CA 0.813 54.782 54.000 -0.052 0.000 0.882 205 D CB 0.133 40.911 40.800 -0.036 0.000 0.918 205 D HN 0.269 nan 8.370 nan 0.000 0.503 206 L N -0.749 120.436 121.223 -0.063 0.000 2.667 206 L HA 0.273 4.613 4.340 0.000 0.000 0.232 206 L C 1.268 178.108 176.870 -0.050 0.000 1.138 206 L CA -0.026 54.781 54.840 -0.055 0.000 0.921 206 L CB 0.208 42.235 42.059 -0.053 0.000 1.180 206 L HN -0.033 nan 8.230 nan 0.000 0.487 207 G N 1.312 110.082 108.800 -0.050 0.000 2.198 207 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 207 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 207 G C 0.098 174.972 174.900 -0.045 0.000 1.025 207 G CA 0.392 45.467 45.100 -0.042 0.000 0.769 207 G HN 0.324 nan 8.290 nan 0.000 0.507 208 V N -4.677 115.203 119.914 -0.057 0.000 3.102 208 V HA 0.949 5.069 4.120 0.000 0.000 0.312 208 V C 0.965 177.017 176.094 -0.070 0.000 1.135 208 V CA -0.127 62.141 62.300 -0.052 0.000 1.022 208 V CB 1.307 33.107 31.823 -0.039 0.000 1.056 208 V HN 1.251 nan 8.190 nan 0.000 0.436 209 A N 0.637 123.423 122.820 -0.057 0.000 2.021 209 A HA 0.315 4.635 4.320 0.000 0.000 0.216 209 A C 0.667 178.208 177.584 -0.072 0.000 1.163 209 A CA 1.638 53.636 52.037 -0.065 0.000 0.676 209 A CB -0.465 18.507 19.000 -0.046 0.000 0.818 209 A HN 1.048 nan 8.150 nan 0.000 0.453 210 D N -2.730 117.643 120.400 -0.045 0.000 2.609 210 D HA 0.546 5.186 4.640 0.000 0.000 0.239 210 D C -1.839 174.486 176.300 0.041 0.000 1.229 210 D CA -0.331 53.665 54.000 -0.006 0.000 0.808 210 D CB 1.544 42.350 40.800 0.010 0.000 1.448 210 D HN 0.007 nan 8.370 nan 0.000 0.433 211 L N 1.412 122.719 121.223 0.141 0.000 2.438 211 L HA 0.549 4.889 4.340 0.000 0.000 0.270 211 L C -1.126 175.824 176.870 0.132 0.000 0.972 211 L CA -0.342 54.584 54.840 0.143 0.000 0.831 211 L CB 1.612 43.808 42.059 0.228 0.000 1.273 211 L HN 0.318 nan 8.230 nan 0.000 0.405 212 K N 4.879 125.320 120.400 0.067 0.000 2.156 212 K HA 0.571 4.891 4.320 0.000 0.000 0.254 212 K C -0.989 175.626 176.600 0.026 0.000 0.950 212 K CA -0.836 55.485 56.287 0.056 0.000 0.849 212 K CB 1.720 34.243 32.500 0.039 0.000 1.100 212 K HN 0.520 nan 8.250 nan 0.000 0.434 213 L N 1.790 123.033 121.223 0.033 0.000 2.559 213 L HA -0.018 4.323 4.340 0.000 0.000 0.274 213 L C 1.308 178.178 176.870 -0.000 0.000 1.205 213 L CA 0.925 55.770 54.840 0.009 0.000 0.907 213 L CB -0.135 41.941 42.059 0.028 0.000 1.153 213 L HN 1.128 nan 8.230 nan 0.000 0.490 214 G N 1.609 110.402 108.800 -0.012 0.000 2.194 214 G HA2 -0.217 3.743 3.960 0.000 0.000 0.236 214 G HA3 -0.217 3.743 3.960 0.000 0.000 0.236 214 G C 0.053 174.945 174.900 -0.012 0.000 0.987 214 G CA -0.326 44.765 45.100 -0.016 0.000 0.635 214 G HN 0.595 nan 8.290 nan 0.000 0.520 215 D N 0.281 120.674 120.400 -0.012 0.000 2.341 215 D HA 0.520 5.161 4.640 0.000 0.000 0.245 215 D C 0.810 177.107 176.300 -0.006 0.000 1.106 215 D CA 0.076 54.072 54.000 -0.008 0.000 0.905 215 D CB 0.904 41.701 40.800 -0.005 0.000 1.202 215 D HN 0.305 nan 8.370 nan 0.000 0.426 216 I N 1.962 122.533 120.570 0.001 0.000 2.331 216 I HA 0.230 4.400 4.170 0.000 0.000 0.292 216 I C 0.199 176.311 176.117 -0.009 0.000 0.998 216 I CA -0.643 60.658 61.300 0.002 0.000 1.267 216 I CB 1.150 39.157 38.000 0.012 0.000 1.386 216 I HN 0.067 nan 8.210 nan 0.000 0.476 217 V N 2.962 122.866 119.914 -0.017 0.000 3.126 217 V HA 0.977 5.097 4.120 0.000 0.000 0.314 217 V C -0.276 175.801 176.094 -0.028 0.000 1.138 217 V CA -0.823 61.460 62.300 -0.029 0.000 1.034 217 V CB 1.737 33.532 31.823 -0.048 0.000 1.075 217 V HN 0.735 nan 8.190 nan 0.000 0.442 218 A N 2.142 124.941 122.820 -0.036 0.000 2.337 218 A HA 0.915 5.235 4.320 0.000 0.000 0.329 218 A C -0.694 176.856 177.584 -0.057 0.000 1.146 218 A CA -0.758 51.258 52.037 -0.035 0.000 0.800 218 A CB 0.972 19.953 19.000 -0.032 0.000 1.220 218 A HN 0.891 nan 8.150 nan 0.000 0.472 219 I N 1.922 122.463 120.570 -0.049 0.000 2.382 219 I HA 0.218 4.389 4.170 0.000 0.000 0.286 219 I C -0.098 175.982 176.117 -0.061 0.000 1.002 219 I CA -0.178 61.069 61.300 -0.088 0.000 1.135 219 I CB 1.783 39.740 38.000 -0.072 0.000 1.288 219 I HN 0.701 nan 8.210 nan 0.000 0.448 220 Q N 5.236 124.982 119.800 -0.089 0.000 2.288 220 Q HA 0.165 4.505 4.340 0.000 0.000 0.254 220 Q C -0.457 175.529 176.000 -0.023 0.000 0.932 220 Q CA -0.334 55.441 55.803 -0.048 0.000 0.902 220 Q CB 0.857 29.570 28.738 -0.042 0.000 1.203 220 Q HN 0.526 nan 8.270 nan 0.000 0.415 221 D N 1.113 121.503 120.400 -0.016 0.000 2.870 221 D HA -0.191 4.449 4.640 0.000 0.000 0.228 221 D C -0.804 175.537 176.300 0.069 0.000 1.147 221 D CA 1.167 55.117 54.000 -0.082 0.000 0.757 221 D CB -1.257 39.474 40.800 -0.115 0.000 1.091 221 D HN 0.607 nan 8.370 nan 0.000 0.429 222 H N 0.158 119.200 119.070 -0.045 0.000 2.547 222 H HA 0.351 4.907 4.556 0.000 0.000 0.342 222 H C -0.467 174.853 175.328 -0.012 0.000 1.048 222 H CA -0.872 55.184 56.048 0.013 0.000 1.204 222 H CB 1.678 31.520 29.762 0.134 0.000 1.493 222 H HN -0.060 nan 8.280 nan 0.000 0.511 223 D N 1.931 122.334 120.400 0.006 0.000 2.177 223 D HA 0.096 4.736 4.640 0.000 0.000 0.247 223 D C -0.017 176.244 176.300 -0.065 0.000 1.063 223 D CA -0.349 53.631 54.000 -0.033 0.000 0.867 223 D CB 0.869 41.637 40.800 -0.054 0.000 1.168 223 D HN 0.456 nan 8.370 nan 0.000 0.445 224 N N 2.391 121.045 118.700 -0.076 0.000 2.451 224 N HA 0.059 4.800 4.740 0.000 0.000 0.271 224 N C 0.215 175.613 175.510 -0.187 0.000 1.410 224 N CA -0.065 52.915 53.050 -0.118 0.000 0.884 224 N CB 1.001 39.447 38.487 -0.068 0.000 1.332 224 N HN 0.237 nan 8.380 nan 0.000 0.498 225 S N -0.180 115.366 115.700 -0.256 0.000 2.383 225 S HA 0.006 4.476 4.470 0.000 0.000 0.227 225 S C 0.765 174.812 174.600 -0.921 0.000 1.026 225 S CA 1.280 59.146 58.200 -0.557 0.000 0.981 225 S CB 0.191 63.049 63.200 -0.569 0.000 0.818 225 S HN 0.406 nan 8.310 nan 0.000 0.472 226 Y N 0.340 120.608 120.300 -0.054 0.000 3.026 226 Y HA 0.491 5.041 4.550 0.000 0.000 0.160 226 Y C 1.696 177.555 175.900 -0.067 0.000 0.896 226 Y CA -0.512 57.557 58.100 -0.052 0.000 1.769 226 Y CB -0.950 37.484 38.460 -0.043 0.000 1.264 226 Y HN 0.175 nan 8.280 nan 0.000 0.400 227 G N 0.793 109.648 108.800 0.091 0.000 2.634 227 G HA2 0.389 4.349 3.960 0.000 0.000 0.255 227 G HA3 0.389 4.349 3.960 0.000 0.000 0.255 227 G C -0.978 173.859 174.900 -0.106 0.000 1.205 227 G CA -0.280 44.811 45.100 -0.014 0.000 0.884 227 G HN 0.060 nan 8.290 nan 0.000 0.549 228 V N 0.675 120.481 119.914 -0.180 0.000 2.465 228 V HA 0.572 4.692 4.120 0.000 0.000 0.279 228 V C 1.131 176.987 176.094 -0.397 0.000 1.045 228 V CA 0.954 63.038 62.300 -0.361 0.000 0.938 228 V CB 0.655 32.193 31.823 -0.475 0.000 0.986 228 V HN 1.765 nan 8.190 nan 0.000 0.467 229 G N 3.912 112.431 108.800 -0.468 0.000 2.212 229 G HA2 -0.231 3.729 3.960 0.000 0.000 0.255 229 G HA3 -0.231 3.729 3.960 0.000 0.000 0.255 229 G C -0.000 174.571 174.900 -0.548 0.000 1.062 229 G CA 0.229 45.019 45.100 -0.518 0.000 0.815 229 G HN 0.878 nan 8.290 nan 0.000 0.497 230 K N 0.427 120.618 120.400 -0.348 0.000 2.378 230 K HA 0.367 4.687 4.320 0.000 0.000 0.288 230 K C 0.319 176.792 176.600 -0.210 0.000 1.057 230 K CA -0.825 55.341 56.287 -0.202 0.000 0.971 230 K CB -0.182 32.260 32.500 -0.097 0.000 0.975 230 K HN 0.375 nan 8.250 nan 0.000 0.475 231 Y N 4.667 124.860 120.300 -0.179 0.000 2.569 231 Y HA 0.141 4.691 4.550 0.000 0.000 0.332 231 Y C -0.329 175.586 175.900 0.026 0.000 1.120 231 Y CA 0.399 58.504 58.100 0.009 0.000 1.416 231 Y CB 0.415 38.925 38.460 0.082 0.000 1.210 231 Y HN 0.646 nan 8.280 nan 0.000 0.528 232 R N 5.674 125.810 120.500 -0.607 0.000 2.512 232 R HA 0.221 4.561 4.340 0.000 0.000 0.291 232 R C -1.286 174.671 176.300 -0.572 0.000 1.097 232 R CA -1.089 54.745 56.100 -0.443 0.000 0.940 232 R CB 0.940 31.132 30.300 -0.181 0.000 1.198 232 R HN 0.625 nan 8.270 nan 0.000 0.429 233 K N 1.925 122.029 120.400 -0.493 0.000 2.447 233 K HA 0.162 4.482 4.320 0.000 0.000 0.281 233 K C 0.859 177.373 176.600 -0.142 0.000 1.031 233 K CA 1.822 57.951 56.287 -0.264 0.000 1.019 233 K CB 0.527 33.001 32.500 -0.043 0.000 0.918 233 K HN 0.745 nan 8.250 nan 0.000 0.476 234 G N 2.018 110.753 108.800 -0.108 0.000 2.217 234 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 234 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 234 G C 0.240 175.100 174.900 -0.066 0.000 0.990 234 G CA -0.006 45.055 45.100 -0.066 0.000 0.627 234 G HN 0.951 nan 8.290 nan 0.000 0.522 235 A N -0.542 122.224 122.820 -0.090 0.000 2.366 235 A HA 0.786 5.107 4.320 0.000 0.000 0.249 235 A C 0.347 177.909 177.584 -0.037 0.000 1.084 235 A CA 0.564 52.565 52.037 -0.059 0.000 0.794 235 A CB 1.464 20.426 19.000 -0.062 0.000 1.034 235 A HN 1.785 nan 8.150 nan 0.000 0.491 236 V N 1.044 120.945 119.914 -0.022 0.000 2.841 236 V HA 0.726 4.846 4.120 0.000 0.000 0.310 236 V C -0.333 175.765 176.094 0.007 0.000 1.090 236 V CA -0.244 62.051 62.300 -0.009 0.000 0.930 236 V CB 2.411 34.219 31.823 -0.025 0.000 1.014 236 V HN 1.029 nan 8.190 nan 0.000 0.425 237 S N 6.239 121.956 115.700 0.030 0.000 2.566 237 S HA 0.758 5.228 4.470 0.000 0.000 0.298 237 S C -1.024 173.591 174.600 0.025 0.000 1.083 237 S CA -0.592 57.632 58.200 0.041 0.000 0.978 237 S CB 1.622 64.885 63.200 0.104 0.000 1.073 237 S HN 0.644 nan 8.310 nan 0.000 0.491 238 I N 1.971 122.556 120.570 0.025 0.000 2.474 238 I HA 0.692 4.862 4.170 0.000 0.000 0.294 238 I C 0.612 176.749 176.117 0.033 0.000 1.005 238 I CA -0.245 61.067 61.300 0.019 0.000 1.113 238 I CB 1.048 39.060 38.000 0.019 0.000 1.289 238 I HN 0.792 nan 8.210 nan 0.000 0.436 239 G N 4.488 113.301 108.800 0.021 0.000 2.725 239 G HA2 0.688 4.648 3.960 0.000 0.000 0.288 239 G HA3 0.688 4.648 3.960 0.000 0.000 0.288 239 G C -1.725 173.180 174.900 0.009 0.000 1.399 239 G CA -0.441 44.675 45.100 0.026 0.000 0.859 239 G HN 0.283 nan 8.290 nan 0.000 0.479 240 V N 0.192 120.111 119.914 0.009 0.000 2.540 240 V HA 0.438 4.558 4.120 0.000 0.000 0.302 240 V C 0.115 176.194 176.094 -0.025 0.000 1.035 240 V CA -0.769 61.531 62.300 0.000 0.000 0.873 240 V CB 1.652 33.485 31.823 0.017 0.000 0.992 240 V HN 0.582 nan 8.190 nan 0.000 0.428 241 V N 5.503 125.390 119.914 -0.045 0.000 2.521 241 V HA 0.133 4.254 4.120 0.000 0.000 0.286 241 V C 0.980 177.029 176.094 -0.075 0.000 1.034 241 V CA 0.687 62.935 62.300 -0.087 0.000 1.045 241 V CB 1.300 33.074 31.823 -0.081 0.000 0.974 241 V HN 0.872 nan 8.190 nan 0.000 0.480 242 V N 1.474 121.315 119.914 -0.121 0.000 3.562 242 V HA 0.420 4.540 4.120 0.000 0.000 0.270 242 V C 0.251 176.341 176.094 -0.006 0.000 1.418 242 V CA 0.770 63.044 62.300 -0.044 0.000 1.033 242 V CB -0.346 31.486 31.823 0.014 0.000 0.820 242 V HN 1.039 nan 8.190 nan 0.000 0.441 243 H N -0.635 118.378 119.070 -0.096 0.000 2.990 243 H HA 0.802 5.358 4.556 0.000 0.000 0.336 243 H C -0.147 175.091 175.328 -0.151 0.000 1.306 243 H CA -0.212 55.759 56.048 -0.128 0.000 1.118 243 H CB 0.959 30.601 29.762 -0.200 0.000 1.856 243 H HN 0.237 nan 8.280 nan 0.000 0.538 244 S N 0.938 116.711 115.700 0.122 0.000 2.617 244 S HA 0.591 5.061 4.470 0.000 0.000 0.259 244 S C 0.670 175.240 174.600 -0.050 0.000 1.301 244 S CA -0.431 57.769 58.200 -0.001 0.000 0.984 244 S CB 0.199 63.415 63.200 0.027 0.000 0.954 244 S HN 1.115 nan 8.310 nan 0.000 0.572 245 A N -0.200 122.483 122.820 -0.228 0.000 2.448 245 A HA 0.451 4.771 4.320 0.000 0.000 0.239 245 A C 0.460 177.966 177.584 -0.130 0.000 1.080 245 A CA -0.122 51.758 52.037 -0.262 0.000 0.779 245 A CB -0.628 18.153 19.000 -0.365 0.000 1.026 245 A HN 1.266 nan 8.150 nan 0.000 0.499 246 C N 1.071 120.302 119.300 -0.115 0.000 2.712 246 C HA 0.584 5.044 4.460 0.000 0.000 0.308 246 C C 1.376 176.365 174.990 -0.001 0.000 1.201 246 C CA 0.035 58.968 59.018 -0.140 0.000 1.554 246 C CB 0.976 28.492 27.740 -0.373 0.000 2.117 246 C HN 1.338 nan 8.230 nan 0.000 0.480 247 V N 2.405 122.335 119.914 0.027 0.000 3.235 247 V HA 0.237 4.357 4.120 0.000 0.000 0.259 247 V C 0.898 177.038 176.094 0.076 0.000 1.133 247 V CA 0.849 63.185 62.300 0.061 0.000 1.128 247 V CB -0.576 31.285 31.823 0.064 0.000 0.757 247 V HN 0.727 nan 8.190 nan 0.000 0.469 248 S N 1.096 116.849 115.700 0.089 0.000 2.646 248 S HA 0.776 5.246 4.470 0.000 0.000 0.276 248 S C 0.452 175.174 174.600 0.202 0.000 1.222 248 S CA 0.039 58.317 58.200 0.129 0.000 1.014 248 S CB 1.369 64.633 63.200 0.106 0.000 0.991 248 S HN 0.891 nan 8.310 nan 0.000 0.533 249 A N 0.746 123.674 122.820 0.180 0.000 2.520 249 A HA 0.493 4.813 4.320 0.000 0.000 0.245 249 A C 1.460 179.156 177.584 0.186 0.000 1.072 249 A CA 0.326 52.454 52.037 0.153 0.000 0.761 249 A CB -1.143 17.921 19.000 0.106 0.000 1.004 249 A HN 1.804 nan 8.150 nan 0.000 0.499 250 G N 1.364 110.221 108.800 0.095 0.000 2.179 250 G HA2 -0.190 3.770 3.960 0.000 0.000 0.260 250 G HA3 -0.190 3.770 3.960 0.000 0.000 0.260 250 G C 0.226 175.046 174.900 -0.133 0.000 0.977 250 G CA 0.582 45.672 45.100 -0.017 0.000 0.641 250 G HN 1.057 nan 8.290 nan 0.000 0.533 251 H N -0.089 119.030 119.070 0.081 0.000 2.651 251 H HA 0.700 5.256 4.556 0.000 0.000 0.353 251 H C 0.612 175.942 175.328 0.004 0.000 1.178 251 H CA 0.337 56.428 56.048 0.071 0.000 1.224 251 H CB 1.882 31.697 29.762 0.089 0.000 1.702 251 H HN 0.885 nan 8.280 nan 0.000 0.550 252 G N 0.597 109.452 108.800 0.092 0.000 2.325 252 G HA2 0.137 4.097 3.960 0.000 0.000 0.295 252 G HA3 0.137 4.097 3.960 0.000 0.000 0.295 252 G C -3.195 171.644 174.900 -0.102 0.000 1.274 252 G CA -0.971 44.119 45.100 -0.017 0.000 0.857 252 G HN 0.244 nan 8.290 nan 0.000 0.499 253 P HA 0.366 nan 4.420 nan 0.000 0.268 253 P C 0.461 177.464 177.300 -0.496 0.000 1.204 253 P CA 0.442 63.305 63.100 -0.396 0.000 0.768 253 P CB 0.978 32.479 31.700 -0.332 0.000 0.842 254 G N 1.794 110.012 108.800 -0.969 0.000 2.448 254 G HA2 0.503 4.463 3.960 0.000 0.000 0.285 254 G HA3 0.503 4.463 3.960 0.000 0.000 0.285 254 G C -1.081 173.626 174.900 -0.321 0.000 1.176 254 G CA -0.369 44.361 45.100 -0.615 0.000 0.852 254 G HN 0.354 nan 8.290 nan 0.000 0.530 255 V N 1.463 121.286 119.914 -0.151 0.000 2.531 255 V HA 0.327 4.448 4.120 0.000 0.000 0.301 255 V C -0.171 175.963 176.094 0.067 0.000 1.034 255 V CA -0.702 61.554 62.300 -0.073 0.000 0.865 255 V CB 1.833 33.572 31.823 -0.140 0.000 0.995 255 V HN 0.543 nan 8.190 nan 0.000 0.424 256 V N 5.570 125.522 119.914 0.063 0.000 2.407 256 V HA 0.320 4.440 4.120 0.000 0.000 0.278 256 V C 0.183 176.331 176.094 0.091 0.000 1.037 256 V CA -0.513 61.846 62.300 0.098 0.000 0.900 256 V CB 1.756 33.624 31.823 0.075 0.000 0.983 256 V HN 0.631 nan 8.190 nan 0.000 0.459 257 V N 6.900 126.882 119.914 0.113 0.000 2.555 257 V HA 0.156 4.276 4.120 0.000 0.000 0.286 257 V C 1.081 177.199 176.094 0.039 0.000 1.044 257 V CA 0.341 62.694 62.300 0.088 0.000 1.026 257 V CB 1.036 32.914 31.823 0.091 0.000 0.981 257 V HN 0.892 nan 8.190 nan 0.000 0.480 258 I N 1.508 122.099 120.570 0.033 0.000 4.181 258 I HA 0.478 4.648 4.170 0.000 0.000 0.331 258 I C 0.424 176.544 176.117 0.005 0.000 1.312 258 I CA 0.484 61.795 61.300 0.018 0.000 1.146 258 I CB 0.436 38.469 38.000 0.054 0.000 1.074 258 I HN 0.561 nan 8.210 nan 0.000 0.402 259 M N 0.875 120.482 119.600 0.012 0.000 2.414 259 M HA 0.474 4.954 4.480 0.000 0.000 0.287 259 M C -1.623 174.671 176.300 -0.010 0.000 1.181 259 M CA -0.170 55.130 55.300 -0.000 0.000 0.933 259 M CB 2.564 35.191 32.600 0.045 0.000 1.732 259 M HN 0.034 nan 8.290 nan 0.000 0.486 260 T N 2.214 116.747 114.554 -0.035 0.000 2.932 260 T HA 0.897 5.247 4.350 0.000 0.000 0.318 260 T C -0.803 173.868 174.700 -0.049 0.000 1.265 260 T CA 0.473 62.550 62.100 -0.037 0.000 1.036 260 T CB 1.871 70.706 68.868 -0.054 0.000 1.209 260 T HN 1.138 nan 8.240 nan 0.000 0.484 261 G N 2.557 111.333 108.800 -0.039 0.000 2.360 261 G HA2 0.389 4.349 3.960 0.000 0.000 0.276 261 G HA3 0.389 4.349 3.960 0.000 0.000 0.276 261 G C -1.891 172.989 174.900 -0.034 0.000 1.256 261 G CA -0.494 44.583 45.100 -0.038 0.000 0.890 261 G HN 0.817 nan 8.290 nan 0.000 0.486 262 D N -0.481 119.900 120.400 -0.032 0.000 2.181 262 D HA 0.435 5.075 4.640 0.000 0.000 0.248 262 D C 1.659 177.936 176.300 -0.039 0.000 1.020 262 D CA 0.060 54.041 54.000 -0.032 0.000 0.891 262 D CB 1.560 42.346 40.800 -0.023 0.000 1.187 262 D HN 0.556 nan 8.370 nan 0.000 0.443 263 E N 1.014 121.190 120.200 -0.039 0.000 2.267 263 E HA -0.230 4.120 4.350 0.000 0.000 0.197 263 E C 1.256 177.827 176.600 -0.048 0.000 0.998 263 E CA 1.211 57.585 56.400 -0.044 0.000 0.830 263 E CB -0.173 29.506 29.700 -0.036 0.000 0.751 263 E HN 0.354 nan 8.360 nan 0.000 0.491 264 S N 0.537 116.214 115.700 -0.038 0.000 2.453 264 S HA -0.022 4.448 4.470 0.000 0.000 0.231 264 S C 1.723 176.296 174.600 -0.046 0.000 1.005 264 S CA 0.432 58.611 58.200 -0.035 0.000 0.949 264 S CB 0.096 63.285 63.200 -0.019 0.000 0.774 264 S HN 0.174 nan 8.310 nan 0.000 0.510 265 K N 0.477 120.846 120.400 -0.052 0.000 2.350 265 K HA 0.399 4.719 4.320 0.000 0.000 0.196 265 K C 0.350 176.877 176.600 -0.120 0.000 1.084 265 K CA 0.208 56.455 56.287 -0.067 0.000 0.967 265 K CB 0.256 32.735 32.500 -0.036 0.000 0.950 265 K HN 0.418 nan 8.250 nan 0.000 0.512 266 I N 3.052 123.559 120.570 -0.106 0.000 2.321 266 I HA 0.210 4.380 4.170 0.000 0.000 0.291 266 I C -0.401 175.640 176.117 -0.127 0.000 0.998 266 I CA -0.505 60.724 61.300 -0.118 0.000 1.227 266 I CB 1.019 38.973 38.000 -0.077 0.000 1.368 266 I HN -0.169 nan 8.210 nan 0.000 0.466 267 L N 8.683 129.797 121.223 -0.182 0.000 2.337 267 L HA 0.419 4.759 4.340 0.000 0.000 0.269 267 L C -2.445 174.372 176.870 -0.088 0.000 1.018 267 L CA -1.884 52.854 54.840 -0.170 0.000 0.876 267 L CB 0.950 42.811 42.059 -0.331 0.000 1.236 267 L HN 0.263 nan 8.230 nan 0.000 0.436 268 P HA 0.091 nan 4.420 nan 0.000 0.271 268 P C -0.817 176.485 177.300 0.004 0.000 1.226 268 P CA -0.089 63.000 63.100 -0.019 0.000 0.765 268 P CB 0.669 32.355 31.700 -0.023 0.000 0.835 269 E N 2.418 122.631 120.200 0.022 0.000 2.129 269 E HA 0.161 4.512 4.350 0.000 0.000 0.268 269 E C -0.261 176.345 176.600 0.010 0.000 0.900 269 E CA -0.574 55.843 56.400 0.029 0.000 0.755 269 E CB 1.480 31.210 29.700 0.050 0.000 1.117 269 E HN 0.475 nan 8.360 nan 0.000 0.410 270 E N 2.771 122.973 120.200 0.003 0.000 2.257 270 E HA 0.227 4.577 4.350 0.000 0.000 0.278 270 E C -0.262 176.336 176.600 -0.003 0.000 1.049 270 E CA -0.425 55.972 56.400 -0.004 0.000 0.876 270 E CB 0.620 30.316 29.700 -0.008 0.000 1.035 270 E HN 0.343 nan 8.360 nan 0.000 0.419 271 V N 1.765 121.676 119.914 -0.004 0.000 3.155 271 V HA 0.360 4.480 4.120 0.000 0.000 0.313 271 V C 1.077 177.166 176.094 -0.008 0.000 1.162 271 V CA -0.542 61.755 62.300 -0.005 0.000 1.048 271 V CB 1.737 33.558 31.823 -0.003 0.000 1.092 271 V HN 0.790 nan 8.190 nan 0.000 0.447 272 E N 0.869 121.064 120.200 -0.009 0.000 2.107 272 E HA -0.065 4.285 4.350 0.000 0.000 0.191 272 E C 0.802 177.394 176.600 -0.013 0.000 0.982 272 E CA 0.720 57.113 56.400 -0.012 0.000 0.809 272 E CB 0.491 30.184 29.700 -0.012 0.000 0.756 272 E HN 0.697 nan 8.360 nan 0.000 0.459 273 R N -0.051 120.442 120.500 -0.012 0.000 2.574 273 R HA 0.555 4.895 4.340 0.000 0.000 0.288 273 R C -1.870 174.425 176.300 -0.008 0.000 1.004 273 R CA -0.098 55.992 56.100 -0.016 0.000 0.895 273 R CB 2.186 32.469 30.300 -0.028 0.000 1.191 273 R HN 0.098 nan 8.270 nan 0.000 0.444 274 A N 4.504 127.319 122.820 -0.007 0.000 2.768 274 A HA 0.334 4.654 4.320 0.000 0.000 0.298 274 A C -1.652 175.934 177.584 0.004 0.000 1.159 274 A CA -0.717 51.328 52.037 0.014 0.000 0.783 274 A CB 0.826 19.837 19.000 0.018 0.000 1.333 274 A HN 0.666 nan 8.150 nan 0.000 0.412 275 N N 2.614 121.300 118.700 -0.024 0.000 2.397 275 N HA 0.262 5.002 4.740 0.000 0.000 0.291 275 N C 0.837 176.283 175.510 -0.107 0.000 1.065 275 N CA -0.431 52.585 53.050 -0.056 0.000 0.884 275 N CB 1.715 40.150 38.487 -0.087 0.000 1.551 275 N HN 0.658 nan 8.380 nan 0.000 0.487 276 I N 1.215 121.774 120.570 -0.018 0.000 2.700 276 I HA -0.142 4.028 4.170 0.000 0.000 0.261 276 I C 1.784 177.802 176.117 -0.164 0.000 1.219 276 I CA 1.181 62.503 61.300 0.037 0.000 1.463 276 I CB -0.196 37.842 38.000 0.063 0.000 1.092 276 I HN 0.404 nan 8.210 nan 0.000 0.452 277 S N 0.889 116.458 115.700 -0.218 0.000 2.442 277 S HA -0.182 4.289 4.470 0.000 0.000 0.236 277 S C 1.383 175.761 174.600 -0.371 0.000 1.007 277 S CA 1.220 59.258 58.200 -0.269 0.000 0.965 277 S CB -0.649 62.429 63.200 -0.204 0.000 0.773 277 S HN 0.519 nan 8.310 nan 0.000 0.504 278 D N 0.703 120.754 120.400 -0.581 0.000 2.371 278 D HA 0.003 4.643 4.640 0.000 0.000 0.221 278 D C -0.389 175.435 176.300 -0.795 0.000 0.986 278 D CA 0.688 54.262 54.000 -0.710 0.000 0.899 278 D CB -0.210 40.105 40.800 -0.808 0.000 0.902 278 D HN 0.693 nan 8.370 nan 0.000 0.530 279 Y N 0.298 120.502 120.300 -0.160 0.000 2.525 279 Y HA 0.364 4.914 4.550 0.000 0.000 0.365 279 Y C 0.502 176.196 175.900 -0.342 0.000 0.929 279 Y CA -0.612 57.368 58.100 -0.200 0.000 1.196 279 Y CB -0.366 37.989 38.460 -0.176 0.000 1.232 279 Y HN -0.275 nan 8.280 nan 0.000 0.613 280 L N 0.000 121.065 121.223 -0.263 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.623 54.840 -0.362 0.000 0.813 280 L CB 0.000 41.962 42.059 -0.162 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502