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 3dcl_1_D DATA FIRST_RESID -1 DATA SEQUENCE GHXRTNKDRL VRISVVGEIA PAKXRSPYSV TTEGTVRVIP VLGGITYNVK DATA SEQUENCE VGDSAYGWAG DHVEPGVSVX ARRKEEEIPL XTLSCIGNEV IVXSGDAKGS DATA SEQUENCE RGFVTGKHGG VNHVLVHFEE EVLGKLXVGD KILIKAWGQG LKLLDHPDVK DATA SEQUENCE VXNIDPDLFE KLGIQEKNGK IHVPVVAKIP AHXXGSGIGA SSSASTDYDI DATA SEQUENCE XASNPEDLGV ADLKLGDIVA IQDHDNSYGV GKYRKGAVSI GVVVHSACVS DATA SEQUENCE AGHGPGVVVI XTGDESKILP 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 -0.001 0.000 0.244 -1 G C 0.000 174.846 174.900 -0.089 0.000 0.946 -1 G CA 0.000 44.992 45.100 -0.180 0.000 0.502 3 T N -1.445 113.157 114.554 0.081 0.000 2.907 3 T HA 0.301 4.651 4.350 -0.001 0.000 0.290 3 T C 0.558 175.271 174.700 0.022 0.000 1.066 3 T CA -0.890 61.232 62.100 0.037 0.000 1.012 3 T CB 1.461 70.335 68.868 0.010 0.000 1.184 3 T HN 0.565 nan 8.240 nan 0.000 0.522 4 N N 0.057 118.754 118.700 -0.004 0.000 2.322 4 N HA 0.043 4.783 4.740 -0.001 0.000 0.216 4 N C 1.019 176.535 175.510 0.011 0.000 1.144 4 N CA -0.349 52.703 53.050 0.003 0.000 0.830 4 N CB -0.014 38.467 38.487 -0.010 0.000 1.034 4 N HN 0.776 nan 8.380 nan 0.000 0.484 5 K N 0.680 121.087 120.400 0.012 0.000 2.107 5 K HA -0.205 4.114 4.320 -0.001 0.000 0.211 5 K C 0.302 176.989 176.600 0.146 0.000 1.049 5 K CA 1.947 58.262 56.287 0.048 0.000 0.927 5 K CB 0.077 32.618 32.500 0.068 0.000 0.714 5 K HN 0.110 nan 8.250 nan 0.000 0.452 6 D N -0.485 119.981 120.400 0.109 0.000 2.348 6 D HA -0.062 4.578 4.640 -0.001 0.000 0.216 6 D C 1.359 177.714 176.300 0.092 0.000 0.970 6 D CA 0.762 54.826 54.000 0.107 0.000 0.889 6 D CB 0.101 40.944 40.800 0.072 0.000 0.912 6 D HN 0.239 nan 8.370 nan 0.000 0.524 7 R N -0.270 120.276 120.500 0.076 0.000 2.317 7 R HA 0.208 4.548 4.340 -0.001 0.000 0.208 7 R C 0.452 176.798 176.300 0.077 0.000 0.914 7 R CA -0.070 56.065 56.100 0.059 0.000 1.060 7 R CB 0.434 30.755 30.300 0.034 0.000 1.015 7 R HN 0.114 nan 8.270 nan 0.000 0.498 8 L N 1.262 122.561 121.223 0.126 0.000 2.371 8 L HA 0.223 4.563 4.340 -0.001 0.000 0.272 8 L C 0.027 177.033 176.870 0.226 0.000 1.124 8 L CA -0.543 54.395 54.840 0.164 0.000 0.816 8 L CB 1.324 43.485 42.059 0.170 0.000 1.129 8 L HN -0.208 nan 8.230 nan 0.000 0.448 9 V N 3.426 123.450 119.914 0.184 0.000 2.439 9 V HA 0.357 4.477 4.120 -0.001 0.000 0.282 9 V C 0.202 176.415 176.094 0.198 0.000 1.039 9 V CA -0.553 61.831 62.300 0.140 0.000 0.913 9 V CB 1.491 33.361 31.823 0.080 0.000 0.983 9 V HN 0.669 nan 8.190 nan 0.000 0.460 10 R N 4.689 125.245 120.500 0.093 0.000 2.338 10 R HA 0.738 5.077 4.340 -0.001 0.000 0.317 10 R C -1.278 175.029 176.300 0.013 0.000 0.968 10 R CA -0.429 55.690 56.100 0.032 0.000 0.849 10 R CB 1.228 31.392 30.300 -0.226 0.000 1.128 10 R HN 0.777 nan 8.270 nan 0.000 0.448 11 I N 2.374 122.967 120.570 0.037 0.000 2.894 11 I HA 0.248 4.418 4.170 -0.001 0.000 0.302 11 I C -0.587 175.544 176.117 0.023 0.000 1.188 11 I CA -0.702 60.613 61.300 0.024 0.000 1.014 11 I CB 2.506 40.526 38.000 0.034 0.000 1.242 11 I HN 0.788 nan 8.210 nan 0.000 0.430 12 S N 5.628 121.336 115.700 0.014 0.000 2.465 12 S HA 0.400 4.870 4.470 -0.001 0.000 0.280 12 S C -0.585 174.027 174.600 0.021 0.000 1.232 12 S CA -0.585 57.624 58.200 0.016 0.000 1.066 12 S CB 0.631 63.838 63.200 0.010 0.000 0.929 12 S HN 0.345 nan 8.310 nan 0.000 0.494 13 V N 4.954 124.884 119.914 0.025 0.000 2.357 13 V HA 0.492 4.612 4.120 -0.001 0.000 0.284 13 V C 0.234 176.344 176.094 0.027 0.000 1.018 13 V CA -0.715 61.600 62.300 0.026 0.000 0.841 13 V CB 1.310 33.151 31.823 0.029 0.000 0.991 13 V HN 0.937 nan 8.190 nan 0.000 0.437 14 V N 2.931 122.859 119.914 0.024 0.000 2.732 14 V HA 1.128 5.248 4.120 -0.001 0.000 0.310 14 V C 0.274 176.383 176.094 0.025 0.000 1.053 14 V CA 0.224 62.539 62.300 0.024 0.000 0.957 14 V CB 1.398 33.233 31.823 0.019 0.000 1.018 14 V HN 0.954 nan 8.190 nan 0.000 0.452 15 G N 2.696 111.511 108.800 0.025 0.000 2.753 15 G HA2 0.735 4.695 3.960 -0.001 0.000 0.303 15 G HA3 0.735 4.695 3.960 -0.001 0.000 0.303 15 G C -1.240 173.669 174.900 0.015 0.000 1.242 15 G CA -0.113 45.000 45.100 0.022 0.000 0.810 15 G HN 1.297 nan 8.290 nan 0.000 0.515 16 E N -1.206 118.997 120.200 0.005 0.000 2.412 16 E HA 0.501 4.851 4.350 -0.001 0.000 0.279 16 E C -1.133 175.451 176.600 -0.027 0.000 0.984 16 E CA -0.993 55.404 56.400 -0.006 0.000 0.788 16 E CB 1.887 31.582 29.700 -0.008 0.000 1.277 16 E HN 0.437 nan 8.360 nan 0.000 0.455 17 I N 1.719 122.269 120.570 -0.033 0.000 2.668 17 I HA 0.156 4.326 4.170 -0.001 0.000 0.285 17 I C 0.503 176.567 176.117 -0.088 0.000 1.168 17 I CA 0.044 61.308 61.300 -0.059 0.000 1.424 17 I CB 0.526 38.493 38.000 -0.055 0.000 1.377 17 I HN 0.611 nan 8.210 nan 0.000 0.560 18 A N 9.840 132.564 122.820 -0.160 0.000 2.340 18 A HA 0.536 4.856 4.320 -0.001 0.000 0.268 18 A C -2.142 175.368 177.584 -0.124 0.000 1.100 18 A CA -1.325 50.597 52.037 -0.192 0.000 0.803 18 A CB -0.105 18.584 19.000 -0.519 0.000 1.043 18 A HN 0.481 nan 8.150 nan 0.000 0.488 19 P HA 0.262 nan 4.420 nan 0.000 0.272 19 P C -0.118 177.171 177.300 -0.018 0.000 1.240 19 P CA -0.036 63.045 63.100 -0.030 0.000 0.791 19 P CB 0.562 32.258 31.700 -0.007 0.000 0.978 20 A N 2.193 125.007 122.820 -0.010 0.000 2.511 20 A HA 0.148 4.468 4.320 -0.001 0.000 0.242 20 A C 0.484 178.080 177.584 0.020 0.000 1.069 20 A CA 0.502 52.543 52.037 0.005 0.000 0.763 20 A CB -0.524 18.477 19.000 0.002 0.000 1.001 20 A HN 0.470 nan 8.150 nan 0.000 0.498 24 S N -0.002 115.692 115.700 -0.010 0.000 2.570 24 S HA 0.433 4.902 4.470 -0.001 0.000 0.270 24 S C -2.190 172.380 174.600 -0.051 0.000 1.149 24 S CA -1.224 56.971 58.200 -0.008 0.000 0.837 24 S CB 1.713 64.945 63.200 0.053 0.000 1.124 24 S HN -0.065 nan 8.310 nan 0.000 0.465 25 P HA 0.074 nan 4.420 nan 0.000 0.221 25 P C -0.404 176.767 177.300 -0.215 0.000 1.150 25 P CA 0.925 63.877 63.100 -0.246 0.000 0.800 25 P CB -0.149 31.289 31.700 -0.437 0.000 0.787 26 Y N 0.126 120.431 120.300 0.009 0.000 2.334 26 Y HA 0.356 4.906 4.550 -0.001 0.000 0.328 26 Y C 0.950 176.856 175.900 0.011 0.000 1.130 26 Y CA -0.752 57.355 58.100 0.012 0.000 1.163 26 Y CB 1.017 39.484 38.460 0.013 0.000 1.207 26 Y HN -0.234 nan 8.280 nan 0.000 0.471 27 S N 1.850 117.667 115.700 0.195 0.000 2.451 27 S HA 0.529 4.999 4.470 -0.001 0.000 0.301 27 S C -0.711 173.949 174.600 0.100 0.000 1.116 27 S CA -0.875 57.395 58.200 0.116 0.000 1.093 27 S CB 1.192 64.447 63.200 0.091 0.000 1.017 27 S HN 0.342 nan 8.310 nan 0.000 0.482 28 V N 3.898 123.854 119.914 0.070 0.000 2.406 28 V HA 0.349 4.469 4.120 -0.001 0.000 0.272 28 V C 1.033 177.159 176.094 0.054 0.000 1.043 28 V CA -0.628 61.700 62.300 0.046 0.000 0.915 28 V CB 0.866 32.712 31.823 0.038 0.000 0.988 28 V HN 1.048 nan 8.190 nan 0.000 0.466 29 T N 0.952 115.533 114.554 0.045 0.000 2.788 29 T HA 0.140 4.489 4.350 -0.001 0.000 0.280 29 T C 1.467 176.201 174.700 0.055 0.000 0.984 29 T CA 0.228 62.360 62.100 0.054 0.000 0.972 29 T CB 1.092 69.987 68.868 0.046 0.000 1.039 29 T HN 0.808 nan 8.240 nan 0.000 0.530 30 T N -1.755 112.836 114.554 0.061 0.000 2.962 30 T HA -0.024 4.326 4.350 -0.001 0.000 0.270 30 T C 1.208 175.933 174.700 0.041 0.000 1.088 30 T CA 0.925 63.060 62.100 0.058 0.000 1.127 30 T CB -0.448 68.458 68.868 0.062 0.000 0.883 30 T HN 0.642 nan 8.240 nan 0.000 0.493 31 E N 1.108 121.329 120.200 0.034 0.000 2.489 31 E HA 0.369 4.718 4.350 -0.001 0.000 0.193 31 E C 1.470 178.078 176.600 0.015 0.000 1.057 31 E CA 0.400 56.813 56.400 0.023 0.000 0.866 31 E CB -0.476 29.236 29.700 0.020 0.000 0.916 31 E HN 0.638 nan 8.360 nan 0.000 0.500 32 G N 1.232 110.042 108.800 0.016 0.000 2.176 32 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.252 32 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.252 32 G C 0.468 175.360 174.900 -0.013 0.000 1.024 32 G CA 0.698 45.801 45.100 0.004 0.000 0.755 32 G HN 0.402 nan 8.290 nan 0.000 0.507 33 T N -3.053 111.495 114.554 -0.010 0.000 2.949 33 T HA 0.837 5.187 4.350 -0.001 0.000 0.287 33 T C 0.217 174.894 174.700 -0.038 0.000 1.034 33 T CA -0.276 61.806 62.100 -0.030 0.000 1.018 33 T CB 2.535 71.396 68.868 -0.013 0.000 1.135 33 T HN 1.633 nan 8.240 nan 0.000 0.532 34 V N -0.840 119.026 119.914 -0.081 0.000 2.628 34 V HA 0.846 4.966 4.120 -0.001 0.000 0.306 34 V C -0.665 175.450 176.094 0.034 0.000 1.045 34 V CA -1.232 61.019 62.300 -0.082 0.000 0.905 34 V CB 1.257 32.843 31.823 -0.395 0.000 0.997 34 V HN 1.029 nan 8.190 nan 0.000 0.436 35 R N 2.544 123.126 120.500 0.136 0.000 2.744 35 R HA 0.766 5.106 4.340 -0.001 0.000 0.279 35 R C -1.594 174.840 176.300 0.222 0.000 0.977 35 R CA -0.888 55.308 56.100 0.159 0.000 0.906 35 R CB 2.700 33.063 30.300 0.105 0.000 1.197 35 R HN 0.641 nan 8.270 nan 0.000 0.463 36 V N 5.109 125.127 119.914 0.174 0.000 2.304 36 V HA 0.415 4.534 4.120 -0.001 0.000 0.269 36 V C 0.093 176.224 176.094 0.062 0.000 1.036 36 V CA -0.300 62.053 62.300 0.089 0.000 0.840 36 V CB 0.250 32.082 31.823 0.016 0.000 1.036 36 V HN 0.591 nan 8.190 nan 0.000 0.466 37 I N 2.723 123.327 120.570 0.056 0.000 2.994 37 I HA 0.739 4.909 4.170 -0.001 0.000 0.306 37 I C -2.850 173.290 176.117 0.039 0.000 1.195 37 I CA -2.709 58.625 61.300 0.056 0.000 1.001 37 I CB 2.344 40.389 38.000 0.075 0.000 1.244 37 I HN 0.271 nan 8.210 nan 0.000 0.437 38 P HA 0.302 nan 4.420 nan 0.000 0.269 38 P C -0.240 177.071 177.300 0.017 0.000 1.215 38 P CA -0.189 62.923 63.100 0.020 0.000 0.780 38 P CB 1.171 32.881 31.700 0.017 0.000 0.898 39 V N 0.778 120.695 119.914 0.005 0.000 6.625 39 V HA 0.369 4.489 4.120 -0.001 0.000 0.279 39 V C 0.387 176.476 176.094 -0.008 0.000 1.662 39 V CA -0.564 61.740 62.300 0.007 0.000 0.603 39 V CB -0.464 31.358 31.823 -0.001 0.000 1.529 39 V HN 0.372 nan 8.190 nan 0.000 0.377 40 L N -0.003 121.216 121.223 -0.006 0.000 2.440 40 L HA 1.042 5.381 4.340 -0.001 0.000 0.262 40 L C 0.417 177.326 176.870 0.065 0.000 1.072 40 L CA 0.226 55.076 54.840 0.017 0.000 0.798 40 L CB -0.162 41.902 42.059 0.009 0.000 1.307 40 L HN 1.231 nan 8.230 nan 0.000 0.475 41 G N -2.080 106.796 108.800 0.127 0.000 2.660 41 G HA2 0.451 4.411 3.960 -0.001 0.000 0.247 41 G HA3 0.451 4.411 3.960 -0.001 0.000 0.247 41 G C 0.142 175.014 174.900 -0.048 0.000 1.328 41 G CA -0.298 44.842 45.100 0.067 0.000 0.884 41 G HN 2.624 nan 8.290 nan 0.000 0.531 42 G N -1.730 107.011 108.800 -0.097 0.000 2.782 42 G HA2 0.195 4.155 3.960 -0.001 0.000 0.228 42 G HA3 0.195 4.155 3.960 -0.001 0.000 0.228 42 G C -0.075 174.735 174.900 -0.150 0.000 1.372 42 G CA 0.096 45.133 45.100 -0.104 0.000 0.862 42 G HN 1.755 nan 8.290 nan 0.000 0.547 43 I N 1.124 121.566 120.570 -0.214 0.000 2.297 43 I HA 0.340 4.510 4.170 -0.001 0.000 0.291 43 I C 0.550 176.349 176.117 -0.530 0.000 1.033 43 I CA -0.288 60.780 61.300 -0.386 0.000 1.253 43 I CB 1.368 39.050 38.000 -0.529 0.000 1.396 43 I HN 0.408 nan 8.210 nan 0.000 0.476 44 T N 6.047 120.378 114.554 -0.372 0.000 2.762 44 T HA 0.208 4.558 4.350 -0.001 0.000 0.303 44 T C 0.735 175.269 174.700 -0.277 0.000 0.977 44 T CA -0.160 61.777 62.100 -0.273 0.000 0.961 44 T CB 0.310 69.060 68.868 -0.196 0.000 0.944 44 T HN 0.323 nan 8.240 nan 0.000 0.481 45 Y N 2.199 122.470 120.300 -0.050 0.000 2.314 45 Y HA -0.012 4.537 4.550 -0.000 0.000 0.293 45 Y C 2.119 178.007 175.900 -0.020 0.000 1.129 45 Y CA 0.536 58.620 58.100 -0.027 0.000 1.201 45 Y CB 0.107 38.558 38.460 -0.016 0.000 0.999 45 Y HN 0.588 nan 8.280 nan 0.000 0.541 46 N N -0.950 117.802 118.700 0.087 0.000 2.291 46 N HA 0.156 4.896 4.740 -0.001 0.000 0.244 46 N C -1.184 174.295 175.510 -0.051 0.000 1.216 46 N CA 0.144 53.239 53.050 0.076 0.000 0.879 46 N CB 0.026 38.597 38.487 0.140 0.000 1.167 46 N HN -0.038 nan 8.380 nan 0.000 0.515 47 V N 0.938 120.741 119.914 -0.185 0.000 2.577 47 V HA 0.523 4.642 4.120 -0.001 0.000 0.303 47 V C -0.503 175.529 176.094 -0.102 0.000 1.042 47 V CA -0.809 61.308 62.300 -0.305 0.000 0.872 47 V CB 2.005 33.418 31.823 -0.683 0.000 0.998 47 V HN 0.432 nan 8.190 nan 0.000 0.423 48 K N 2.573 122.979 120.400 0.010 0.000 2.533 48 K HA 0.743 5.063 4.320 -0.001 0.000 0.272 48 K C -1.077 175.568 176.600 0.075 0.000 0.985 48 K CA -0.897 55.433 56.287 0.071 0.000 0.876 48 K CB 2.389 34.968 32.500 0.131 0.000 1.452 48 K HN 0.335 nan 8.250 nan 0.000 0.439 49 V N 1.669 121.629 119.914 0.078 0.000 2.644 49 V HA 0.221 4.341 4.120 -0.001 0.000 0.305 49 V C 1.105 177.192 176.094 -0.012 0.000 1.053 49 V CA 2.697 65.011 62.300 0.024 0.000 1.186 49 V CB -0.199 31.619 31.823 -0.008 0.000 0.895 49 V HN 1.139 nan 8.190 nan 0.000 0.490 50 G N 4.490 113.291 108.800 0.001 0.000 2.284 50 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.216 50 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.216 50 G C -0.006 174.921 174.900 0.045 0.000 1.009 50 G CA 0.119 45.213 45.100 -0.009 0.000 0.625 50 G HN 0.746 nan 8.290 nan 0.000 0.501 51 D N 0.996 121.456 120.400 0.101 0.000 2.357 51 D HA 0.470 5.109 4.640 -0.001 0.000 0.242 51 D C 0.889 177.303 176.300 0.190 0.000 1.153 51 D CA 0.623 54.731 54.000 0.181 0.000 0.918 51 D CB 1.222 42.219 40.800 0.328 0.000 1.181 51 D HN 0.258 nan 8.370 nan 0.000 0.435 52 S N -0.060 115.752 115.700 0.187 0.000 2.558 52 S HA 0.122 4.592 4.470 -0.001 0.000 0.291 52 S C 1.090 175.862 174.600 0.286 0.000 1.306 52 S CA -0.065 58.241 58.200 0.177 0.000 1.056 52 S CB 0.606 63.855 63.200 0.082 0.000 0.836 52 S HN 0.434 nan 8.310 nan 0.000 0.504 53 A N 4.495 127.430 122.820 0.191 0.000 2.119 53 A HA 0.210 4.530 4.320 -0.001 0.000 0.216 53 A C 0.210 177.757 177.584 -0.060 0.000 1.152 53 A CA 0.681 52.747 52.037 0.049 0.000 0.708 53 A CB -0.266 18.643 19.000 -0.151 0.000 0.805 53 A HN 0.817 nan 8.150 nan 0.000 0.460 54 Y N -2.241 118.127 120.300 0.114 0.000 2.596 54 Y HA 0.510 5.059 4.550 -0.001 0.000 0.326 54 Y C 1.502 177.306 175.900 -0.161 0.000 1.167 54 Y CA -0.369 57.753 58.100 0.036 0.000 1.246 54 Y CB 0.797 39.250 38.460 -0.011 0.000 1.347 54 Y HN 0.235 nan 8.280 nan 0.000 0.515 55 G N -0.664 108.144 108.800 0.014 0.000 2.147 55 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.244 55 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.244 55 G C -0.864 173.768 174.900 -0.447 0.000 1.005 55 G CA -0.274 44.690 45.100 -0.226 0.000 0.713 55 G HN 0.505 nan 8.290 nan 0.000 0.515 56 W N -0.510 120.819 121.300 0.049 0.000 2.551 56 W HA 0.688 5.347 4.660 -0.001 0.000 0.330 56 W C 0.430 176.970 176.519 0.033 0.000 1.063 56 W CA -0.712 56.653 57.345 0.033 0.000 1.222 56 W CB 1.694 31.165 29.460 0.019 0.000 1.349 56 W HN 0.474 nan 8.180 nan 0.000 0.536 57 A N 3.059 126.052 122.820 0.289 0.000 2.981 57 A HA 0.635 4.954 4.320 -0.001 0.000 0.280 57 A C 0.272 177.962 177.584 0.177 0.000 1.743 57 A CA 0.418 52.565 52.037 0.184 0.000 1.430 57 A CB -0.910 18.171 19.000 0.136 0.000 1.085 57 A HN 0.796 nan 8.150 nan 0.000 0.597 58 G N 0.051 108.951 108.800 0.167 0.000 2.506 58 G HA2 0.486 4.445 3.960 -0.001 0.000 0.292 58 G HA3 0.486 4.445 3.960 -0.001 0.000 0.292 58 G C -2.119 172.833 174.900 0.087 0.000 1.425 58 G CA -0.438 44.728 45.100 0.110 0.000 0.788 58 G HN 0.438 nan 8.290 nan 0.000 0.490 59 D N -1.977 118.457 120.400 0.058 0.000 2.896 59 D HA 0.527 5.167 4.640 -0.001 0.000 0.241 59 D C 0.167 176.505 176.300 0.062 0.000 1.188 59 D CA -0.372 53.659 54.000 0.052 0.000 0.879 59 D CB 0.876 41.734 40.800 0.097 0.000 1.553 59 D HN 0.697 nan 8.370 nan 0.000 0.515 60 H N 0.563 119.576 119.070 -0.095 0.000 2.820 60 H HA -0.149 4.407 4.556 -0.001 0.000 0.295 60 H C -0.338 174.849 175.328 -0.236 0.000 1.187 60 H CA 0.714 56.596 56.048 -0.277 0.000 1.144 60 H CB -1.387 28.154 29.762 -0.367 0.000 1.354 60 H HN 0.104 nan 8.280 nan 0.000 0.395 61 V N 0.854 120.732 119.914 -0.060 0.000 2.572 61 V HA 0.021 4.141 4.120 -0.001 0.000 0.291 61 V C 0.968 177.001 176.094 -0.101 0.000 1.039 61 V CA 0.373 62.608 62.300 -0.108 0.000 1.055 61 V CB 1.147 32.845 31.823 -0.208 0.000 0.969 61 V HN 0.323 nan 8.190 nan 0.000 0.482 62 E N 7.139 127.288 120.200 -0.085 0.000 2.134 62 E HA 0.331 4.681 4.350 -0.001 0.000 0.278 62 E C -2.412 174.144 176.600 -0.073 0.000 0.959 62 E CA -1.831 54.546 56.400 -0.038 0.000 0.783 62 E CB 1.462 31.172 29.700 0.018 0.000 1.095 62 E HN 0.517 nan 8.360 nan 0.000 0.399 63 P HA 0.033 nan 4.420 nan 0.000 0.271 63 P C 0.716 177.998 177.300 -0.029 0.000 1.218 63 P CA 0.401 63.462 63.100 -0.066 0.000 0.780 63 P CB 1.014 32.705 31.700 -0.015 0.000 0.901 64 G N 1.752 110.525 108.800 -0.046 0.000 2.556 64 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.283 64 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.283 64 G C -0.751 174.118 174.900 -0.051 0.000 1.177 64 G CA 0.102 45.185 45.100 -0.028 0.000 0.978 64 G HN 0.581 nan 8.290 nan 0.000 0.554 65 V N 1.231 121.154 119.914 0.014 0.000 2.370 65 V HA 0.586 4.705 4.120 -0.001 0.000 0.283 65 V C 0.358 176.453 176.094 0.001 0.000 1.023 65 V CA 0.053 62.366 62.300 0.022 0.000 0.857 65 V CB 1.462 33.400 31.823 0.193 0.000 0.985 65 V HN 0.841 nan 8.190 nan 0.000 0.443 66 S N 4.170 119.829 115.700 -0.068 0.000 2.489 66 S HA 0.646 5.115 4.470 -0.001 0.000 0.277 66 S C -0.044 174.438 174.600 -0.198 0.000 1.230 66 S CA -0.431 57.688 58.200 -0.135 0.000 1.053 66 S CB 1.466 64.526 63.200 -0.234 0.000 0.955 66 S HN 0.471 nan 8.310 nan 0.000 0.488 70 R N 0.058 120.569 120.500 0.018 0.000 2.120 70 R HA -0.053 4.286 4.340 -0.001 0.000 0.234 70 R C 0.898 177.206 176.300 0.012 0.000 1.123 70 R CA 1.897 58.004 56.100 0.013 0.000 0.975 70 R CB -0.094 30.212 30.300 0.010 0.000 0.866 70 R HN 0.760 nan 8.270 nan 0.000 0.446 71 R N -1.303 119.205 120.500 0.014 0.000 2.733 71 R HA 0.228 4.568 4.340 -0.001 0.000 0.272 71 R C -0.157 176.150 176.300 0.011 0.000 1.029 71 R CA -0.853 55.254 56.100 0.011 0.000 0.888 71 R CB 0.781 31.086 30.300 0.008 0.000 1.251 71 R HN -0.284 nan 8.270 nan 0.000 0.464 72 K N 0.470 120.875 120.400 0.008 0.000 2.103 72 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 72 K C 0.818 177.420 176.600 0.004 0.000 1.048 72 K CA 2.328 58.618 56.287 0.005 0.000 0.930 72 K CB 0.024 32.524 32.500 0.001 0.000 0.716 72 K HN 0.552 nan 8.250 nan 0.000 0.444 73 E N 0.679 120.882 120.200 0.004 0.000 2.265 73 E HA -0.145 4.205 4.350 -0.001 0.000 0.196 73 E C 1.002 177.606 176.600 0.006 0.000 0.996 73 E CA 1.127 57.529 56.400 0.004 0.000 0.832 73 E CB 0.093 29.795 29.700 0.004 0.000 0.756 73 E HN 0.433 nan 8.360 nan 0.000 0.491 74 E N -0.058 120.147 120.200 0.009 0.000 2.474 74 E HA 0.017 4.367 4.350 -0.001 0.000 0.195 74 E C 1.190 177.799 176.600 0.015 0.000 1.039 74 E CA -0.061 56.346 56.400 0.012 0.000 0.881 74 E CB 0.234 29.942 29.700 0.014 0.000 0.970 74 E HN 0.334 nan 8.360 nan 0.000 0.486 75 E N 0.869 121.077 120.200 0.013 0.000 2.072 75 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 75 E C 1.942 178.548 176.600 0.010 0.000 0.985 75 E CA 0.760 57.169 56.400 0.014 0.000 0.801 75 E CB 0.054 29.758 29.700 0.007 0.000 0.750 75 E HN 0.250 nan 8.360 nan 0.000 0.452 76 I N 1.497 122.070 120.570 0.005 0.000 2.099 76 I HA -0.220 3.950 4.170 -0.001 0.000 0.239 76 I C -0.660 175.462 176.117 0.007 0.000 1.066 76 I CA 1.142 62.444 61.300 0.003 0.000 1.324 76 I CB -1.176 36.825 38.000 0.001 0.000 1.037 76 I HN 0.134 nan 8.210 nan 0.000 0.401 77 P HA -0.112 nan 4.420 nan 0.000 0.217 77 P C 1.010 178.320 177.300 0.016 0.000 1.150 77 P CA 0.898 64.005 63.100 0.012 0.000 0.832 77 P CB -0.139 31.569 31.700 0.013 0.000 0.787 81 L N 1.663 122.889 121.223 0.006 0.000 2.375 81 L HA 0.290 4.629 4.340 -0.001 0.000 0.215 81 L C 0.527 177.404 176.870 0.011 0.000 1.108 81 L CA 0.479 55.325 54.840 0.010 0.000 0.830 81 L CB -0.070 42.003 42.059 0.023 0.000 0.959 81 L HN 0.108 nan 8.230 nan 0.000 0.457 82 S N -0.142 115.564 115.700 0.009 0.000 2.488 82 S HA 0.161 4.631 4.470 -0.001 0.000 0.278 82 S C -0.167 174.422 174.600 -0.018 0.000 1.259 82 S CA -0.433 57.769 58.200 0.003 0.000 1.061 82 S CB 0.506 63.711 63.200 0.008 0.000 0.910 82 S HN 0.183 nan 8.310 nan 0.000 0.491 83 C N 3.872 123.151 119.300 -0.034 0.000 2.456 83 C HA 0.487 4.947 4.460 -0.001 0.000 0.325 83 C C 0.664 175.589 174.990 -0.108 0.000 1.217 83 C CA -1.079 57.899 59.018 -0.067 0.000 1.687 83 C CB 0.317 28.006 27.740 -0.087 0.000 2.270 83 C HN 0.782 nan 8.230 nan 0.000 0.499 84 I N 3.041 123.542 120.570 -0.115 0.000 2.741 84 I HA 0.271 4.441 4.170 -0.001 0.000 0.288 84 I C 1.416 177.356 176.117 -0.295 0.000 1.192 84 I CA 1.833 63.023 61.300 -0.184 0.000 1.426 84 I CB -0.072 37.877 38.000 -0.086 0.000 1.367 84 I HN 1.112 nan 8.210 nan 0.000 0.563 85 G N 4.411 112.812 108.800 -0.664 0.000 2.213 85 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.236 85 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.236 85 G C 0.239 174.886 174.900 -0.421 0.000 0.991 85 G CA -0.271 44.340 45.100 -0.815 0.000 0.629 85 G HN 0.679 nan 8.290 nan 0.000 0.517 86 N N 1.054 119.603 118.700 -0.251 0.000 2.441 86 N HA 0.341 5.080 4.740 -0.001 0.000 0.251 86 N C 0.224 175.703 175.510 -0.053 0.000 1.242 86 N CA 0.112 53.128 53.050 -0.057 0.000 0.898 86 N CB 0.503 38.987 38.487 -0.004 0.000 1.100 86 N HN 0.511 nan 8.380 nan 0.000 0.443 87 E N 1.286 121.507 120.200 0.036 0.000 2.373 87 E HA 0.149 4.498 4.350 -0.001 0.000 0.267 87 E C -1.224 175.398 176.600 0.036 0.000 1.032 87 E CA -0.344 56.089 56.400 0.054 0.000 0.889 87 E CB 0.654 30.392 29.700 0.063 0.000 0.984 87 E HN 0.136 nan 8.360 nan 0.000 0.425 88 V N 6.094 126.033 119.914 0.043 0.000 2.638 88 V HA 0.426 4.546 4.120 -0.001 0.000 0.306 88 V C -0.312 175.873 176.094 0.151 0.000 1.052 88 V CA -0.694 61.642 62.300 0.059 0.000 0.885 88 V CB 1.597 33.408 31.823 -0.020 0.000 0.999 88 V HN 0.576 nan 8.190 nan 0.000 0.424 89 I N 4.146 124.811 120.570 0.158 0.000 2.498 89 I HA 0.517 4.687 4.170 -0.001 0.000 0.290 89 I C 0.009 176.215 176.117 0.148 0.000 1.032 89 I CA -0.847 60.550 61.300 0.161 0.000 1.073 89 I CB 2.043 40.096 38.000 0.089 0.000 1.251 89 I HN 0.303 nan 8.210 nan 0.000 0.426 93 G N 1.178 109.959 108.800 -0.032 0.000 2.660 93 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.215 93 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.215 93 G C -0.238 174.637 174.900 -0.041 0.000 1.345 93 G CA 0.493 45.570 45.100 -0.038 0.000 0.877 93 G HN 0.855 nan 8.290 nan 0.000 0.549 94 D N 0.310 120.683 120.400 -0.045 0.000 2.269 94 D HA 0.226 4.866 4.640 -0.001 0.000 0.208 94 D C 2.278 178.545 176.300 -0.055 0.000 0.963 94 D CA 1.691 55.666 54.000 -0.043 0.000 0.864 94 D CB -0.189 40.589 40.800 -0.038 0.000 0.936 94 D HN 0.967 nan 8.370 nan 0.000 0.505 95 A N 0.113 122.884 122.820 -0.083 0.000 2.460 95 A HA 0.029 4.349 4.320 -0.001 0.000 0.258 95 A C 0.872 178.396 177.584 -0.099 0.000 1.300 95 A CA -0.314 51.657 52.037 -0.110 0.000 0.913 95 A CB -0.065 18.822 19.000 -0.188 0.000 1.031 95 A HN -0.171 nan 8.150 nan 0.000 0.512 96 K N 0.613 120.973 120.400 -0.065 0.000 2.504 96 K HA 0.120 4.440 4.320 -0.001 0.000 0.278 96 K C 1.226 177.811 176.600 -0.025 0.000 1.025 96 K CA 1.456 57.719 56.287 -0.041 0.000 1.093 96 K CB -0.082 32.401 32.500 -0.028 0.000 0.873 96 K HN 0.928 nan 8.250 nan 0.000 0.483 97 G N 2.546 111.341 108.800 -0.008 0.000 2.232 97 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.226 97 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.226 97 G C 0.076 174.994 174.900 0.031 0.000 0.996 97 G CA 0.191 45.298 45.100 0.012 0.000 0.626 97 G HN 0.606 nan 8.290 nan 0.000 0.509 98 S N 1.242 116.950 115.700 0.013 0.000 2.560 98 S HA 0.542 5.011 4.470 -0.001 0.000 0.284 98 S C 0.594 175.302 174.600 0.180 0.000 1.327 98 S CA 0.113 58.343 58.200 0.050 0.000 1.055 98 S CB 0.796 63.960 63.200 -0.061 0.000 0.868 98 S HN 0.543 nan 8.310 nan 0.000 0.506 99 R N 0.815 121.460 120.500 0.241 0.000 2.670 99 R HA 0.692 5.032 4.340 -0.001 0.000 0.289 99 R C 0.383 176.866 176.300 0.304 0.000 0.965 99 R CA -0.665 55.598 56.100 0.272 0.000 0.899 99 R CB 2.023 32.418 30.300 0.158 0.000 1.173 99 R HN 0.731 nan 8.270 nan 0.000 0.456 100 G N 1.143 110.020 108.800 0.127 0.000 3.085 100 G HA2 0.632 4.591 3.960 -0.001 0.000 0.264 100 G HA3 0.632 4.591 3.960 -0.001 0.000 0.264 100 G C -1.772 173.132 174.900 0.007 0.000 1.206 100 G CA -0.475 44.516 45.100 -0.181 0.000 0.809 100 G HN 0.444 nan 8.290 nan 0.000 0.592 101 F N 0.292 120.089 119.950 -0.255 0.000 2.670 101 F HA 0.492 5.019 4.527 -0.001 0.000 0.332 101 F C -0.837 174.909 175.800 -0.090 0.000 1.179 101 F CA -0.888 57.060 58.000 -0.086 0.000 1.076 101 F CB 1.468 40.463 39.000 -0.007 0.000 1.322 101 F HN 0.387 nan 8.300 nan 0.000 0.515 102 V N 5.049 124.779 119.914 -0.308 0.000 2.529 102 V HA 0.080 4.200 4.120 -0.001 0.000 0.292 102 V C 1.098 177.016 176.094 -0.293 0.000 1.028 102 V CA 1.165 63.328 62.300 -0.229 0.000 1.074 102 V CB 0.953 32.659 31.823 -0.196 0.000 0.958 102 V HN 0.932 nan 8.190 nan 0.000 0.481 103 T N 0.833 115.383 114.554 -0.007 0.000 3.014 103 T HA 0.511 4.861 4.350 -0.001 0.000 0.250 103 T C 0.657 175.391 174.700 0.056 0.000 1.060 103 T CA 0.442 62.604 62.100 0.104 0.000 1.040 103 T CB 0.560 69.553 68.868 0.210 0.000 0.971 103 T HN 1.176 nan 8.240 nan 0.000 0.497 104 G N 0.777 109.598 108.800 0.034 0.000 2.320 104 G HA2 0.505 4.464 3.960 -0.001 0.000 0.296 104 G HA3 0.505 4.464 3.960 -0.001 0.000 0.296 104 G C -2.345 172.603 174.900 0.079 0.000 1.306 104 G CA -0.830 44.305 45.100 0.059 0.000 0.836 104 G HN 0.570 nan 8.290 nan 0.000 0.517 105 K N -0.861 119.610 120.400 0.118 0.000 2.568 105 K HA 0.651 4.971 4.320 -0.001 0.000 0.273 105 K C -2.015 174.723 176.600 0.229 0.000 0.951 105 K CA -1.099 55.277 56.287 0.147 0.000 0.854 105 K CB 2.459 35.015 32.500 0.094 0.000 1.424 105 K HN 0.766 nan 8.250 nan 0.000 0.427 106 H N 0.340 119.475 119.070 0.108 0.000 2.744 106 H HA 0.448 5.003 4.556 -0.001 0.000 0.339 106 H C -0.581 174.768 175.328 0.036 0.000 1.004 106 H CA -0.035 56.076 56.048 0.106 0.000 1.257 106 H CB 1.730 31.550 29.762 0.097 0.000 1.552 106 H HN 0.915 nan 8.280 nan 0.000 0.522 107 G N 1.769 110.414 108.800 -0.259 0.000 2.572 107 G HA2 0.467 4.426 3.960 -0.001 0.000 0.261 107 G HA3 0.467 4.426 3.960 -0.001 0.000 0.261 107 G C 0.654 175.271 174.900 -0.471 0.000 1.197 107 G CA 0.150 45.087 45.100 -0.272 0.000 0.870 107 G HN 1.271 nan 8.290 nan 0.000 0.548 108 G N -0.941 107.693 108.800 -0.277 0.000 4.492 108 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.265 108 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.265 108 G C 1.594 176.348 174.900 -0.244 0.000 1.702 108 G CA 1.351 46.305 45.100 -0.244 0.000 1.266 108 G HN 1.914 nan 8.290 nan 0.000 0.643 109 V N -1.149 118.554 119.914 -0.351 0.000 2.759 109 V HA 0.160 4.279 4.120 -0.001 0.000 0.256 109 V C 1.070 176.952 176.094 -0.354 0.000 1.080 109 V CA 1.853 63.925 62.300 -0.381 0.000 1.101 109 V CB -0.980 30.482 31.823 -0.601 0.000 0.698 109 V HN 1.311 nan 8.190 nan 0.000 0.477 110 N N 1.050 119.569 118.700 -0.302 0.000 2.663 110 N HA -0.178 4.561 4.740 -0.001 0.000 0.263 110 N C -0.364 175.193 175.510 0.077 0.000 1.109 110 N CA 1.056 54.045 53.050 -0.102 0.000 0.701 110 N CB -1.981 36.478 38.487 -0.046 0.000 0.879 110 N HN 0.906 nan 8.380 nan 0.000 0.550 111 H N -1.183 117.904 119.070 0.029 0.000 2.469 111 H HA 0.553 5.109 4.556 -0.001 0.000 0.342 111 H C 0.022 175.390 175.328 0.066 0.000 1.115 111 H CA -1.075 55.005 56.048 0.053 0.000 1.204 111 H CB 1.599 31.406 29.762 0.076 0.000 1.492 111 H HN -0.070 nan 8.280 nan 0.000 0.499 112 V N 5.091 125.107 119.914 0.170 0.000 2.472 112 V HA 0.204 4.323 4.120 -0.001 0.000 0.290 112 V C -0.020 176.124 176.094 0.082 0.000 1.037 112 V CA -0.633 61.729 62.300 0.104 0.000 0.908 112 V CB 1.294 33.152 31.823 0.059 0.000 0.985 112 V HN 0.487 nan 8.190 nan 0.000 0.454 113 L N 5.232 126.500 121.223 0.076 0.000 2.317 113 L HA 0.765 5.105 4.340 -0.001 0.000 0.281 113 L C -0.768 176.121 176.870 0.032 0.000 1.024 113 L CA -0.739 54.138 54.840 0.062 0.000 0.810 113 L CB 1.800 43.910 42.059 0.085 0.000 1.240 113 L HN 0.331 nan 8.230 nan 0.000 0.427 114 V N 0.829 120.749 119.914 0.009 0.000 2.686 114 V HA 0.265 4.385 4.120 -0.001 0.000 0.306 114 V C -0.923 175.112 176.094 -0.099 0.000 1.065 114 V CA -0.696 61.551 62.300 -0.088 0.000 0.894 114 V CB 1.898 33.591 31.823 -0.217 0.000 1.004 114 V HN 0.716 nan 8.190 nan 0.000 0.424 115 H N 4.089 123.068 119.070 -0.151 0.000 2.552 115 H HA 0.686 5.242 4.556 -0.001 0.000 0.311 115 H C -1.364 173.765 175.328 -0.333 0.000 1.071 115 H CA -0.232 55.743 56.048 -0.122 0.000 1.307 115 H CB 0.675 30.427 29.762 -0.018 0.000 1.416 115 H HN 0.441 nan 8.280 nan 0.000 0.464 116 F N 2.046 121.718 119.950 -0.464 0.000 2.556 116 F HA 0.274 4.801 4.527 -0.000 0.000 0.327 116 F C 0.439 175.890 175.800 -0.582 0.000 1.059 116 F CA -1.153 56.629 58.000 -0.362 0.000 0.953 116 F CB 1.090 39.988 39.000 -0.170 0.000 1.227 116 F HN 0.472 nan 8.300 nan 0.000 0.478 117 E N 0.862 121.033 120.200 -0.048 0.000 2.437 117 E HA -0.083 4.266 4.350 -0.001 0.000 0.263 117 E C 0.998 177.588 176.600 -0.016 0.000 1.030 117 E CA 0.206 56.593 56.400 -0.021 0.000 0.934 117 E CB 0.519 30.253 29.700 0.056 0.000 0.943 117 E HN 0.758 nan 8.360 nan 0.000 0.444 118 E N 1.719 121.923 120.200 0.007 0.000 2.118 118 E HA -0.241 4.108 4.350 -0.001 0.000 0.195 118 E C 0.944 177.563 176.600 0.031 0.000 0.992 118 E CA 1.472 57.888 56.400 0.026 0.000 0.804 118 E CB 0.235 29.964 29.700 0.048 0.000 0.741 118 E HN 0.346 nan 8.360 nan 0.000 0.458 119 E N -0.227 119.988 120.200 0.024 0.000 2.160 119 E HA -0.148 4.201 4.350 -0.001 0.000 0.195 119 E C 2.000 178.601 176.600 0.000 0.000 0.991 119 E CA 0.959 57.369 56.400 0.016 0.000 0.810 119 E CB -0.195 29.513 29.700 0.014 0.000 0.742 119 E HN 0.157 nan 8.360 nan 0.000 0.466 120 V N 0.697 120.602 119.914 -0.015 0.000 2.427 120 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 120 V C 2.133 178.174 176.094 -0.088 0.000 1.051 120 V CA 1.251 63.507 62.300 -0.075 0.000 1.048 120 V CB -0.444 31.308 31.823 -0.119 0.000 0.666 120 V HN 0.261 nan 8.190 nan 0.000 0.456 121 L N 0.563 121.769 121.223 -0.028 0.000 2.083 121 L HA -0.092 4.248 4.340 -0.001 0.000 0.209 121 L C 2.513 179.457 176.870 0.123 0.000 1.083 121 L CA 1.693 56.534 54.840 0.003 0.000 0.752 121 L CB -1.052 41.036 42.059 0.049 0.000 0.899 121 L HN 0.478 nan 8.230 nan 0.000 0.433 122 G N -0.350 108.525 108.800 0.125 0.000 2.679 122 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.212 122 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.212 122 G C 1.574 176.500 174.900 0.044 0.000 1.137 122 G CA 0.160 45.326 45.100 0.110 0.000 0.787 122 G HN 0.343 nan 8.290 nan 0.000 0.534 123 K N -0.619 119.783 120.400 0.002 0.000 2.353 123 K HA 0.318 4.637 4.320 -0.001 0.000 0.195 123 K C 0.747 177.319 176.600 -0.046 0.000 1.031 123 K CA -0.315 55.955 56.287 -0.029 0.000 1.079 123 K CB 0.382 32.851 32.500 -0.051 0.000 0.857 123 K HN 0.225 nan 8.250 nan 0.000 0.535 127 G N 2.964 111.745 108.800 -0.030 0.000 2.195 127 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.246 127 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.246 127 G C -0.135 174.752 174.900 -0.022 0.000 0.984 127 G CA 0.213 45.300 45.100 -0.022 0.000 0.633 127 G HN 0.710 nan 8.290 nan 0.000 0.525 128 D N 1.457 121.838 120.400 -0.031 0.000 2.414 128 D HA 0.376 5.016 4.640 -0.001 0.000 0.242 128 D C 0.879 177.167 176.300 -0.021 0.000 1.129 128 D CA 0.334 54.314 54.000 -0.033 0.000 0.885 128 D CB 0.658 41.424 40.800 -0.056 0.000 1.198 128 D HN 0.398 nan 8.370 nan 0.000 0.437 129 K N 1.827 122.219 120.400 -0.014 0.000 2.270 129 K HA 0.353 4.672 4.320 -0.001 0.000 0.276 129 K C -0.169 176.439 176.600 0.014 0.000 1.023 129 K CA -0.350 55.937 56.287 0.000 0.000 0.955 129 K CB 1.201 33.702 32.500 0.001 0.000 0.975 129 K HN 0.287 nan 8.250 nan 0.000 0.471 130 I N 3.633 124.221 120.570 0.030 0.000 2.533 130 I HA 0.223 4.392 4.170 -0.001 0.000 0.290 130 I C -0.997 175.152 176.117 0.054 0.000 1.056 130 I CA -0.899 60.438 61.300 0.061 0.000 1.057 130 I CB 1.556 39.603 38.000 0.080 0.000 1.240 130 I HN 0.465 nan 8.210 nan 0.000 0.423 131 L N 7.921 129.182 121.223 0.063 0.000 2.305 131 L HA 0.603 4.943 4.340 -0.001 0.000 0.284 131 L C -0.821 176.081 176.870 0.055 0.000 1.013 131 L CA -0.016 54.853 54.840 0.049 0.000 0.819 131 L CB 1.013 43.097 42.059 0.041 0.000 1.227 131 L HN 0.382 nan 8.230 nan 0.000 0.417 132 I N 5.202 125.798 120.570 0.042 0.000 2.321 132 I HA 0.301 4.471 4.170 -0.001 0.000 0.291 132 I C 0.151 176.288 176.117 0.034 0.000 0.998 132 I CA -0.467 60.854 61.300 0.036 0.000 1.227 132 I CB 0.947 38.965 38.000 0.029 0.000 1.368 132 I HN 0.467 nan 8.210 nan 0.000 0.466 133 K N 6.449 126.870 120.400 0.034 0.000 2.150 133 K HA 0.441 4.761 4.320 -0.001 0.000 0.261 133 K C -0.063 176.580 176.600 0.071 0.000 1.127 133 K CA -0.328 55.977 56.287 0.030 0.000 0.989 133 K CB 0.634 33.135 32.500 0.002 0.000 1.475 133 K HN 0.696 nan 8.250 nan 0.000 0.391 134 A N 2.724 125.591 122.820 0.078 0.000 2.450 134 A HA 0.294 4.614 4.320 -0.001 0.000 0.255 134 A C -1.100 176.621 177.584 0.228 0.000 1.096 134 A CA -0.061 52.044 52.037 0.112 0.000 0.778 134 A CB 0.048 19.090 19.000 0.070 0.000 1.031 134 A HN 0.771 nan 8.150 nan 0.000 0.494 135 W N 1.472 122.751 121.300 -0.034 0.000 4.000 135 W HA 0.497 5.156 4.660 -0.001 0.000 0.302 135 W C 0.250 176.742 176.519 -0.045 0.000 1.206 135 W CA 0.051 57.376 57.345 -0.034 0.000 1.286 135 W CB 0.881 30.325 29.460 -0.028 0.000 1.234 135 W HN 1.533 nan 8.180 nan 0.000 0.477 136 G N 2.940 111.546 108.800 -0.323 0.000 3.033 136 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.208 136 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.208 136 G C -0.130 174.606 174.900 -0.274 0.000 1.006 136 G CA -0.664 44.161 45.100 -0.458 0.000 0.808 136 G HN 0.274 nan 8.290 nan 0.000 0.499 137 Q N 0.738 120.448 119.800 -0.150 0.000 2.297 137 Q HA 0.475 4.815 4.340 -0.001 0.000 0.267 137 Q C 1.206 177.149 176.000 -0.094 0.000 1.006 137 Q CA 1.151 56.888 55.803 -0.109 0.000 0.896 137 Q CB 1.110 29.812 28.738 -0.059 0.000 1.186 137 Q HN 1.410 nan 8.270 nan 0.000 0.392 138 G N 1.727 110.465 108.800 -0.103 0.000 2.231 138 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.206 138 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.206 138 G C -0.151 174.681 174.900 -0.114 0.000 0.996 138 G CA -0.168 44.882 45.100 -0.083 0.000 0.645 138 G HN 0.481 nan 8.290 nan 0.000 0.498 139 L N 1.945 123.060 121.223 -0.180 0.000 2.559 139 L HA 0.531 4.870 4.340 -0.001 0.000 0.274 139 L C 0.344 177.102 176.870 -0.188 0.000 1.205 139 L CA 0.643 55.350 54.840 -0.222 0.000 0.907 139 L CB 0.288 42.138 42.059 -0.348 0.000 1.153 139 L HN 0.258 nan 8.230 nan 0.000 0.490 140 K N 5.962 126.279 120.400 -0.138 0.000 2.371 140 K HA 0.495 4.815 4.320 -0.001 0.000 0.251 140 K C -1.332 175.231 176.600 -0.062 0.000 0.934 140 K CA -0.807 55.423 56.287 -0.094 0.000 0.798 140 K CB 1.834 34.302 32.500 -0.052 0.000 1.204 140 K HN 0.478 nan 8.250 nan 0.000 0.427 141 L N 4.589 125.799 121.223 -0.022 0.000 2.268 141 L HA 0.227 4.567 4.340 -0.001 0.000 0.289 141 L C 1.209 178.120 176.870 0.068 0.000 1.064 141 L CA -0.346 54.537 54.840 0.071 0.000 0.824 141 L CB 0.206 42.360 42.059 0.158 0.000 1.202 141 L HN 0.573 nan 8.230 nan 0.000 0.433 142 L N 1.858 123.107 121.223 0.043 0.000 2.201 142 L HA -0.109 4.231 4.340 -0.001 0.000 0.212 142 L C 1.189 178.033 176.870 -0.043 0.000 1.105 142 L CA 0.978 55.820 54.840 0.004 0.000 0.775 142 L CB -0.142 41.922 42.059 0.008 0.000 0.913 142 L HN 0.702 nan 8.230 nan 0.000 0.440 143 D N -1.798 118.546 120.400 -0.095 0.000 2.349 143 D HA 0.054 4.694 4.640 -0.001 0.000 0.214 143 D C 0.414 176.330 176.300 -0.640 0.000 1.063 143 D CA 0.462 54.267 54.000 -0.326 0.000 0.847 143 D CB 0.377 40.959 40.800 -0.363 0.000 0.933 143 D HN 0.401 nan 8.370 nan 0.000 0.513 144 H N 0.162 119.238 119.070 0.010 0.000 2.511 144 H HA 0.155 4.711 4.556 0.001 0.000 0.228 144 H C -1.744 173.581 175.328 -0.005 0.000 1.424 144 H CA -1.115 54.937 56.048 0.006 0.000 1.321 144 H CB 1.350 31.121 29.762 0.016 0.000 1.720 144 H HN -0.009 nan 8.280 nan 0.000 0.512 145 P HA -0.130 nan 4.420 nan 0.000 0.219 145 P C 0.715 178.029 177.300 0.023 0.000 1.146 145 P CA 1.111 64.223 63.100 0.021 0.000 0.808 145 P CB 0.536 32.237 31.700 0.002 0.000 0.779 146 D N -0.819 119.602 120.400 0.035 0.000 2.339 146 D HA 0.054 4.694 4.640 -0.001 0.000 0.217 146 D C 0.287 176.595 176.300 0.014 0.000 1.050 146 D CA 0.284 54.297 54.000 0.022 0.000 0.856 146 D CB 0.448 41.262 40.800 0.023 0.000 0.922 146 D HN 0.069 nan 8.370 nan 0.000 0.518 147 V N 2.728 122.660 119.914 0.030 0.000 2.318 147 V HA 0.132 4.252 4.120 -0.001 0.000 0.271 147 V C 0.247 176.326 176.094 -0.025 0.000 1.030 147 V CA -0.696 61.608 62.300 0.006 0.000 0.844 147 V CB 1.284 33.121 31.823 0.023 0.000 1.015 147 V HN -0.180 nan 8.190 nan 0.000 0.460 148 K N 4.305 124.668 120.400 -0.062 0.000 2.172 148 K HA 0.654 4.974 4.320 -0.001 0.000 0.276 148 K C -0.121 176.404 176.600 -0.124 0.000 1.013 148 K CA -0.273 55.951 56.287 -0.105 0.000 0.913 148 K CB 2.028 34.438 32.500 -0.149 0.000 1.055 148 K HN 0.560 nan 8.250 nan 0.000 0.461 152 I N 1.076 121.564 120.570 -0.137 0.000 2.534 152 I HA 0.266 4.436 4.170 -0.001 0.000 0.288 152 I C -0.679 175.323 176.117 -0.191 0.000 1.077 152 I CA -0.571 60.657 61.300 -0.119 0.000 1.051 152 I CB 1.588 39.561 38.000 -0.045 0.000 1.234 152 I HN -0.080 nan 8.210 nan 0.000 0.425 153 D N 8.988 129.298 120.400 -0.150 0.000 2.487 153 D HA 0.052 4.692 4.640 -0.001 0.000 0.243 153 D C -1.816 174.351 176.300 -0.223 0.000 1.154 153 D CA -1.000 52.886 54.000 -0.191 0.000 0.876 153 D CB 1.822 42.597 40.800 -0.041 0.000 1.161 153 D HN 0.324 nan 8.370 nan 0.000 0.478 154 P HA -0.123 nan 4.420 nan 0.000 0.218 154 P C 0.692 177.959 177.300 -0.056 0.000 1.148 154 P CA 0.865 63.763 63.100 -0.336 0.000 0.822 154 P CB 0.337 31.650 31.700 -0.646 0.000 0.784 155 D N -1.042 119.360 120.400 0.002 0.000 2.144 155 D HA -0.106 4.534 4.640 -0.001 0.000 0.200 155 D C 1.847 178.195 176.300 0.081 0.000 0.978 155 D CA 0.816 54.880 54.000 0.107 0.000 0.833 155 D CB -0.738 40.190 40.800 0.212 0.000 0.961 155 D HN 0.063 nan 8.370 nan 0.000 0.470 156 L N 0.218 121.495 121.223 0.091 0.000 2.083 156 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 156 L C 2.028 178.929 176.870 0.052 0.000 1.083 156 L CA 1.257 56.154 54.840 0.094 0.000 0.752 156 L CB -0.816 41.310 42.059 0.113 0.000 0.899 156 L HN -0.103 nan 8.230 nan 0.000 0.433 157 F N 1.084 120.985 119.950 -0.081 0.000 2.120 157 F HA -0.249 4.277 4.527 -0.001 0.000 0.300 157 F C 2.292 178.035 175.800 -0.095 0.000 1.095 157 F CA 2.098 60.043 58.000 -0.093 0.000 1.249 157 F CB -0.311 38.619 39.000 -0.116 0.000 0.995 157 F HN 0.295 nan 8.300 nan 0.000 0.480 158 E N -0.409 119.720 120.200 -0.118 0.000 2.409 158 E HA -0.153 4.197 4.350 -0.001 0.000 0.198 158 E C 1.529 177.986 176.600 -0.239 0.000 1.024 158 E CA 0.702 56.994 56.400 -0.179 0.000 0.861 158 E CB -0.094 29.575 29.700 -0.052 0.000 0.788 158 E HN 0.477 nan 8.360 nan 0.000 0.521 159 K N 0.169 120.392 120.400 -0.295 0.000 2.358 159 K HA 0.151 4.470 4.320 -0.001 0.000 0.197 159 K C 1.237 177.392 176.600 -0.742 0.000 1.025 159 K CA -0.044 55.959 56.287 -0.474 0.000 1.104 159 K CB 0.501 32.700 32.500 -0.501 0.000 0.855 159 K HN 0.095 nan 8.250 nan 0.000 0.531 160 L N 0.276 121.192 121.223 -0.512 0.000 2.599 160 L HA 0.094 4.434 4.340 -0.001 0.000 0.230 160 L C 0.993 177.712 176.870 -0.251 0.000 1.141 160 L CA 0.325 54.941 54.840 -0.374 0.000 0.877 160 L CB -0.284 41.618 42.059 -0.262 0.000 1.009 160 L HN 0.385 nan 8.230 nan 0.000 0.447 161 G N 0.992 109.635 108.800 -0.261 0.000 2.160 161 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.251 161 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.251 161 G C 0.236 175.054 174.900 -0.137 0.000 1.008 161 G CA -0.148 44.860 45.100 -0.154 0.000 0.724 161 G HN 0.321 nan 8.290 nan 0.000 0.514 162 I N 0.272 120.716 120.570 -0.209 0.000 2.529 162 I HA 0.329 4.499 4.170 -0.001 0.000 0.284 162 I C 0.656 176.696 176.117 -0.128 0.000 1.082 162 I CA 0.222 61.411 61.300 -0.185 0.000 1.406 162 I CB 1.048 38.852 38.000 -0.327 0.000 1.405 162 I HN 0.172 nan 8.210 nan 0.000 0.548 163 Q N 5.327 125.097 119.800 -0.049 0.000 2.323 163 Q HA 0.363 4.703 4.340 -0.001 0.000 0.271 163 Q C -1.245 174.782 176.000 0.045 0.000 1.048 163 Q CA -0.785 55.008 55.803 -0.017 0.000 0.792 163 Q CB 2.761 31.478 28.738 -0.034 0.000 1.280 163 Q HN 0.516 nan 8.270 nan 0.000 0.441 164 E N 2.148 122.370 120.200 0.036 0.000 2.313 164 E HA 0.301 4.651 4.350 -0.001 0.000 0.276 164 E C -0.721 175.945 176.600 0.110 0.000 1.031 164 E CA -0.082 56.367 56.400 0.082 0.000 0.857 164 E CB 1.034 30.812 29.700 0.130 0.000 1.040 164 E HN 0.232 nan 8.360 nan 0.000 0.408 165 K N 2.948 123.447 120.400 0.165 0.000 2.582 165 K HA 0.101 4.421 4.320 -0.001 0.000 0.259 165 K C -1.050 175.643 176.600 0.154 0.000 0.973 165 K CA -0.499 55.868 56.287 0.134 0.000 0.880 165 K CB 0.636 33.183 32.500 0.079 0.000 1.310 165 K HN 0.479 nan 8.250 nan 0.000 0.443 166 N N 2.441 121.204 118.700 0.104 0.000 2.776 166 N HA -0.162 4.577 4.740 -0.001 0.000 0.250 166 N C 0.286 175.849 175.510 0.088 0.000 1.112 166 N CA 1.688 54.789 53.050 0.084 0.000 0.733 166 N CB -1.280 37.258 38.487 0.085 0.000 1.097 166 N HN 1.183 nan 8.380 nan 0.000 0.558 167 G N -0.815 108.058 108.800 0.122 0.000 2.176 167 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.252 167 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.252 167 G C -0.088 174.917 174.900 0.176 0.000 1.024 167 G CA 1.048 46.240 45.100 0.152 0.000 0.755 167 G HN 0.585 nan 8.290 nan 0.000 0.507 168 K N -0.911 119.566 120.400 0.129 0.000 2.509 168 K HA 0.719 5.039 4.320 -0.001 0.000 0.266 168 K C -0.713 175.829 176.600 -0.098 0.000 0.987 168 K CA -1.211 55.067 56.287 -0.015 0.000 0.868 168 K CB 1.777 34.222 32.500 -0.092 0.000 1.421 168 K HN -0.005 nan 8.250 nan 0.000 0.444 169 I N 2.473 122.913 120.570 -0.216 0.000 2.382 169 I HA 0.236 4.405 4.170 -0.001 0.000 0.286 169 I C -0.289 175.690 176.117 -0.231 0.000 1.002 169 I CA -0.492 60.691 61.300 -0.196 0.000 1.135 169 I CB 0.975 38.845 38.000 -0.216 0.000 1.288 169 I HN 0.470 nan 8.210 nan 0.000 0.448 170 H N 5.377 124.404 119.070 -0.072 0.000 2.517 170 H HA 0.528 5.083 4.556 -0.001 0.000 0.317 170 H C -0.673 174.617 175.328 -0.064 0.000 1.080 170 H CA -0.525 55.490 56.048 -0.054 0.000 1.301 170 H CB 2.469 32.205 29.762 -0.044 0.000 1.425 170 H HN 0.222 nan 8.280 nan 0.000 0.471 171 V N 5.923 125.858 119.914 0.035 0.000 2.443 171 V HA 0.191 4.310 4.120 -0.001 0.000 0.293 171 V C -2.304 173.797 176.094 0.011 0.000 1.021 171 V CA -2.006 60.294 62.300 -0.001 0.000 0.848 171 V CB 1.775 33.589 31.823 -0.015 0.000 0.998 171 V HN 0.624 nan 8.190 nan 0.000 0.424 172 P HA 0.245 nan 4.420 nan 0.000 0.267 172 P C -0.662 176.649 177.300 0.019 0.000 1.209 172 P CA 0.199 63.308 63.100 0.015 0.000 0.763 172 P CB 0.835 32.545 31.700 0.017 0.000 0.816 173 V N 1.449 121.372 119.914 0.016 0.000 3.007 173 V HA 0.423 4.543 4.120 -0.001 0.000 0.311 173 V C 0.930 177.030 176.094 0.009 0.000 1.120 173 V CA -0.636 61.672 62.300 0.013 0.000 0.980 173 V CB 1.779 33.604 31.823 0.004 0.000 1.033 173 V HN 0.317 nan 8.190 nan 0.000 0.429 174 V N -0.430 119.489 119.914 0.008 0.000 2.788 174 V HA 0.736 4.856 4.120 -0.001 0.000 0.251 174 V C 0.813 176.904 176.094 -0.005 0.000 1.068 174 V CA 1.193 63.495 62.300 0.003 0.000 1.090 174 V CB -0.350 31.475 31.823 0.005 0.000 0.710 174 V HN 2.067 nan 8.190 nan 0.000 0.467 175 A N -0.295 122.519 122.820 -0.009 0.000 2.612 175 A HA 0.748 5.068 4.320 -0.001 0.000 0.293 175 A C -1.078 176.490 177.584 -0.027 0.000 1.075 175 A CA -0.979 51.047 52.037 -0.019 0.000 0.680 175 A CB 1.378 20.364 19.000 -0.022 0.000 1.279 175 A HN 0.317 nan 8.150 nan 0.000 0.411 176 K N 1.307 121.687 120.400 -0.034 0.000 2.394 176 K HA 0.622 4.942 4.320 -0.001 0.000 0.260 176 K C -1.380 175.180 176.600 -0.067 0.000 0.967 176 K CA -0.140 56.121 56.287 -0.045 0.000 0.855 176 K CB 1.899 34.379 32.500 -0.034 0.000 1.101 176 K HN 0.555 nan 8.250 nan 0.000 0.433 177 I N 4.896 125.409 120.570 -0.094 0.000 2.339 177 I HA 0.255 4.425 4.170 -0.001 0.000 0.290 177 I C -2.168 173.835 176.117 -0.190 0.000 0.994 177 I CA -2.614 58.602 61.300 -0.139 0.000 1.191 177 I CB 1.369 39.278 38.000 -0.153 0.000 1.343 177 I HN 0.291 nan 8.210 nan 0.000 0.458 178 P HA 0.037 nan 4.420 nan 0.000 0.269 178 P C 0.493 177.562 177.300 -0.384 0.000 1.215 178 P CA -0.110 62.796 63.100 -0.324 0.000 0.780 178 P CB 0.844 32.195 31.700 -0.581 0.000 0.898 179 A N 3.002 125.670 122.820 -0.254 0.000 1.903 179 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 179 A C 1.350 178.850 177.584 -0.140 0.000 1.191 179 A CA 1.425 53.307 52.037 -0.259 0.000 0.638 179 A CB -1.848 17.290 19.000 0.229 0.000 0.823 179 A HN 0.804 nan 8.150 nan 0.000 0.451 184 S N 0.936 116.622 115.700 -0.023 0.000 2.626 184 S HA 0.392 4.862 4.470 -0.001 0.000 0.303 184 S C 1.458 176.150 174.600 0.153 0.000 1.256 184 S CA 1.913 60.095 58.200 -0.030 0.000 1.069 184 S CB -0.213 62.801 63.200 -0.310 0.000 0.807 184 S HN 2.485 nan 8.310 nan 0.000 0.500 185 G N 4.199 113.080 108.800 0.135 0.000 2.253 185 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.209 185 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.209 185 G C 0.211 175.136 174.900 0.042 0.000 0.997 185 G CA -0.174 45.008 45.100 0.136 0.000 0.640 185 G HN 0.771 nan 8.290 nan 0.000 0.496 186 I N 1.625 122.248 120.570 0.087 0.000 2.752 186 I HA 0.300 4.470 4.170 -0.001 0.000 0.289 186 I C 1.773 177.859 176.117 -0.052 0.000 1.197 186 I CA 2.151 63.432 61.300 -0.032 0.000 1.432 186 I CB 0.489 38.534 38.000 0.075 0.000 1.359 186 I HN 1.085 nan 8.210 nan 0.000 0.571 187 G N 4.046 112.783 108.800 -0.104 0.000 2.213 187 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.236 187 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.236 187 G C 0.455 175.319 174.900 -0.060 0.000 0.991 187 G CA -0.133 44.928 45.100 -0.066 0.000 0.629 187 G HN 1.033 nan 8.290 nan 0.000 0.517 188 A N 0.763 123.539 122.820 -0.072 0.000 2.561 188 A HA 0.604 4.924 4.320 -0.001 0.000 0.234 188 A C 1.768 179.320 177.584 -0.052 0.000 1.055 188 A CA 1.361 53.365 52.037 -0.054 0.000 0.756 188 A CB 0.187 19.155 19.000 -0.053 0.000 0.986 188 A HN 1.110 nan 8.150 nan 0.000 0.505 189 S N 0.510 116.190 115.700 -0.032 0.000 2.380 189 S HA -0.073 4.397 4.470 -0.001 0.000 0.229 189 S C 1.064 175.657 174.600 -0.011 0.000 1.043 189 S CA 1.807 59.996 58.200 -0.019 0.000 1.038 189 S CB -0.176 63.017 63.200 -0.012 0.000 0.872 189 S HN 1.026 nan 8.310 nan 0.000 0.456 190 S N -0.330 115.356 115.700 -0.022 0.000 2.619 190 S HA 0.366 4.836 4.470 -0.001 0.000 0.280 190 S C 0.778 175.352 174.600 -0.043 0.000 1.150 190 S CA -0.288 57.900 58.200 -0.019 0.000 0.978 190 S CB 1.623 64.820 63.200 -0.005 0.000 1.041 190 S HN 0.264 nan 8.310 nan 0.000 0.485 191 S N 3.686 119.348 115.700 -0.064 0.000 2.469 191 S HA -0.030 4.440 4.470 -0.001 0.000 0.238 191 S C 1.740 176.316 174.600 -0.039 0.000 0.998 191 S CA 0.787 58.946 58.200 -0.067 0.000 0.957 191 S CB -0.420 62.725 63.200 -0.091 0.000 0.764 191 S HN 0.978 nan 8.310 nan 0.000 0.514 192 A N 1.525 124.320 122.820 -0.040 0.000 2.168 192 A HA 0.188 4.508 4.320 -0.001 0.000 0.215 192 A C 2.083 179.658 177.584 -0.015 0.000 1.152 192 A CA 1.010 53.027 52.037 -0.033 0.000 0.716 192 A CB -0.431 18.547 19.000 -0.036 0.000 0.794 192 A HN 0.819 nan 8.150 nan 0.000 0.465 193 S N -2.878 112.816 115.700 -0.009 0.000 2.819 193 S HA 0.398 4.868 4.470 -0.001 0.000 0.249 193 S C 0.180 174.783 174.600 0.005 0.000 1.030 193 S CA 0.445 58.644 58.200 -0.002 0.000 1.052 193 S CB 0.044 63.240 63.200 -0.007 0.000 1.017 193 S HN 0.397 nan 8.310 nan 0.000 0.576 194 T N 1.787 116.352 114.554 0.020 0.000 2.718 194 T HA 0.442 4.792 4.350 -0.001 0.000 0.306 194 T C -2.449 172.313 174.700 0.104 0.000 1.485 194 T CA -0.502 61.625 62.100 0.044 0.000 0.997 194 T CB 1.548 70.428 68.868 0.020 0.000 1.504 194 T HN 0.360 nan 8.240 nan 0.000 0.497 195 D N 0.627 121.130 120.400 0.171 0.000 2.385 195 D HA 0.507 5.146 4.640 -0.001 0.000 0.254 195 D C -0.619 175.891 176.300 0.351 0.000 1.053 195 D CA -0.459 53.697 54.000 0.260 0.000 0.992 195 D CB 1.001 41.979 40.800 0.296 0.000 1.145 195 D HN 0.797 nan 8.370 nan 0.000 0.523 196 Y N -2.594 117.777 120.300 0.118 0.000 2.581 196 Y HA 0.567 5.116 4.550 -0.001 0.000 0.345 196 Y C -1.397 174.563 175.900 0.099 0.000 1.036 196 Y CA -1.379 56.793 58.100 0.120 0.000 1.042 196 Y CB 1.558 40.074 38.460 0.094 0.000 1.289 196 Y HN 0.014 nan 8.280 nan 0.000 0.471 197 D N 2.439 122.908 120.400 0.116 0.000 2.210 197 D HA 0.423 5.063 4.640 -0.001 0.000 0.249 197 D C 0.043 176.267 176.300 -0.126 0.000 1.078 197 D CA -0.079 53.922 54.000 0.001 0.000 0.875 197 D CB 1.826 42.688 40.800 0.104 0.000 1.175 197 D HN 0.558 nan 8.370 nan 0.000 0.440 201 S N 1.384 117.168 115.700 0.141 0.000 2.406 201 S HA 0.012 4.481 4.470 -0.001 0.000 0.228 201 S C 0.758 175.461 174.600 0.173 0.000 1.020 201 S CA 1.037 59.338 58.200 0.169 0.000 0.965 201 S CB -0.168 63.086 63.200 0.090 0.000 0.798 201 S HN 0.755 nan 8.310 nan 0.000 0.488 202 N N 0.222 118.902 118.700 -0.033 0.000 2.242 202 N HA 0.251 4.991 4.740 -0.001 0.000 0.292 202 N C -2.616 172.582 175.510 -0.521 0.000 1.125 202 N CA -1.549 51.296 53.050 -0.342 0.000 0.783 202 N CB 1.863 40.236 38.487 -0.188 0.000 1.558 202 N HN -0.109 nan 8.380 nan 0.000 0.472 203 P HA -0.084 nan 4.420 nan 0.000 0.220 203 P C 0.527 177.687 177.300 -0.233 0.000 1.148 203 P CA 1.340 64.129 63.100 -0.518 0.000 0.803 203 P CB 0.521 31.923 31.700 -0.497 0.000 0.782 204 E N 0.260 120.337 120.200 -0.206 0.000 2.204 204 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 204 E C 1.619 178.169 176.600 -0.082 0.000 0.990 204 E CA 1.029 57.358 56.400 -0.118 0.000 0.821 204 E CB -0.953 28.687 29.700 -0.100 0.000 0.750 204 E HN 0.293 nan 8.360 nan 0.000 0.477 205 D N -0.110 120.239 120.400 -0.085 0.000 2.309 205 D HA -0.109 4.531 4.640 -0.001 0.000 0.212 205 D C 1.146 177.429 176.300 -0.028 0.000 0.968 205 D CA 0.782 54.759 54.000 -0.038 0.000 0.882 205 D CB 0.107 40.897 40.800 -0.017 0.000 0.918 205 D HN 0.266 nan 8.370 nan 0.000 0.503 206 L N -0.892 120.302 121.223 -0.049 0.000 2.667 206 L HA 0.250 4.590 4.340 -0.001 0.000 0.232 206 L C 1.355 178.202 176.870 -0.039 0.000 1.138 206 L CA 0.065 54.881 54.840 -0.041 0.000 0.921 206 L CB 0.251 42.288 42.059 -0.037 0.000 1.180 206 L HN 0.007 nan 8.230 nan 0.000 0.487 207 G N 1.225 110.001 108.800 -0.041 0.000 2.143 207 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.248 207 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.248 207 G C 0.154 175.031 174.900 -0.038 0.000 0.991 207 G CA 0.335 45.415 45.100 -0.034 0.000 0.689 207 G HN 0.297 nan 8.290 nan 0.000 0.522 208 V N -4.022 115.861 119.914 -0.051 0.000 2.914 208 V HA 0.930 5.050 4.120 -0.001 0.000 0.314 208 V C 1.115 177.168 176.094 -0.068 0.000 1.084 208 V CA -0.067 62.204 62.300 -0.048 0.000 0.963 208 V CB 1.296 33.098 31.823 -0.036 0.000 1.025 208 V HN 1.279 nan 8.190 nan 0.000 0.432 209 A N 1.519 124.305 122.820 -0.056 0.000 1.969 209 A HA 0.150 4.470 4.320 -0.001 0.000 0.218 209 A C 0.759 178.296 177.584 -0.078 0.000 1.169 209 A CA 1.980 53.977 52.037 -0.065 0.000 0.635 209 A CB -0.544 18.428 19.000 -0.046 0.000 0.810 209 A HN 1.086 nan 8.150 nan 0.000 0.445 210 D N -3.023 117.344 120.400 -0.055 0.000 2.655 210 D HA 0.524 5.164 4.640 -0.001 0.000 0.229 210 D C -1.766 174.546 176.300 0.020 0.000 1.229 210 D CA -0.384 53.600 54.000 -0.027 0.000 0.807 210 D CB 1.437 42.235 40.800 -0.004 0.000 1.514 210 D HN 0.024 nan 8.370 nan 0.000 0.444 211 L N 1.752 123.041 121.223 0.111 0.000 2.409 211 L HA 0.573 4.913 4.340 -0.001 0.000 0.272 211 L C -1.136 175.826 176.870 0.154 0.000 0.980 211 L CA -0.309 54.616 54.840 0.142 0.000 0.826 211 L CB 1.493 43.689 42.059 0.229 0.000 1.268 211 L HN 0.337 nan 8.230 nan 0.000 0.407 212 K N 4.926 125.377 120.400 0.084 0.000 2.156 212 K HA 0.569 4.889 4.320 -0.001 0.000 0.254 212 K C -0.968 175.659 176.600 0.045 0.000 0.950 212 K CA -0.843 55.487 56.287 0.072 0.000 0.849 212 K CB 1.693 34.221 32.500 0.046 0.000 1.100 212 K HN 0.533 nan 8.250 nan 0.000 0.434 213 L N 1.815 123.069 121.223 0.052 0.000 2.559 213 L HA -0.012 4.328 4.340 -0.001 0.000 0.274 213 L C 1.304 178.189 176.870 0.024 0.000 1.205 213 L CA 0.904 55.762 54.840 0.030 0.000 0.907 213 L CB -0.166 41.920 42.059 0.045 0.000 1.153 213 L HN 1.131 nan 8.230 nan 0.000 0.490 214 G N 1.607 110.421 108.800 0.023 0.000 2.194 214 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.236 214 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.236 214 G C 0.088 175.005 174.900 0.028 0.000 0.987 214 G CA -0.352 44.767 45.100 0.031 0.000 0.635 214 G HN 0.595 nan 8.290 nan 0.000 0.520 215 D N 0.541 120.952 120.400 0.018 0.000 2.414 215 D HA 0.426 5.066 4.640 -0.001 0.000 0.242 215 D C 0.928 177.244 176.300 0.027 0.000 1.129 215 D CA 0.195 54.206 54.000 0.018 0.000 0.885 215 D CB 0.738 41.547 40.800 0.015 0.000 1.198 215 D HN 0.352 nan 8.370 nan 0.000 0.437 216 I N 2.357 122.949 120.570 0.037 0.000 2.325 216 I HA 0.186 4.356 4.170 -0.001 0.000 0.291 216 I C 0.265 176.394 176.117 0.019 0.000 1.019 216 I CA -0.567 60.757 61.300 0.039 0.000 1.302 216 I CB 0.917 38.953 38.000 0.060 0.000 1.401 216 I HN 0.058 nan 8.210 nan 0.000 0.485 217 V N 3.073 122.992 119.914 0.008 0.000 3.001 217 V HA 0.956 5.075 4.120 -0.001 0.000 0.314 217 V C -0.269 175.817 176.094 -0.012 0.000 1.099 217 V CA -0.821 61.473 62.300 -0.010 0.000 0.989 217 V CB 1.720 33.524 31.823 -0.031 0.000 1.040 217 V HN 0.731 nan 8.190 nan 0.000 0.434 218 A N 3.094 125.900 122.820 -0.024 0.000 2.324 218 A HA 0.905 5.224 4.320 -0.001 0.000 0.330 218 A C -0.499 177.053 177.584 -0.052 0.000 1.165 218 A CA -0.786 51.235 52.037 -0.026 0.000 0.813 218 A CB 0.766 19.752 19.000 -0.023 0.000 1.197 218 A HN 0.916 nan 8.150 nan 0.000 0.484 219 I N 2.082 122.623 120.570 -0.048 0.000 2.355 219 I HA 0.213 4.383 4.170 -0.001 0.000 0.288 219 I C -0.164 175.914 176.117 -0.064 0.000 0.999 219 I CA -0.292 60.955 61.300 -0.089 0.000 1.163 219 I CB 1.582 39.536 38.000 -0.077 0.000 1.316 219 I HN 0.709 nan 8.210 nan 0.000 0.454 220 Q N 5.149 124.893 119.800 -0.093 0.000 2.288 220 Q HA 0.171 4.511 4.340 -0.001 0.000 0.254 220 Q C -0.395 175.578 176.000 -0.045 0.000 0.932 220 Q CA -0.373 55.396 55.803 -0.057 0.000 0.902 220 Q CB 0.838 29.548 28.738 -0.047 0.000 1.203 220 Q HN 0.534 nan 8.270 nan 0.000 0.415 221 D N 0.766 121.149 120.400 -0.029 0.000 2.981 221 D HA -0.180 4.459 4.640 -0.001 0.000 0.223 221 D C -0.802 175.514 176.300 0.027 0.000 1.151 221 D CA 1.129 55.071 54.000 -0.096 0.000 0.827 221 D CB -1.264 39.465 40.800 -0.118 0.000 1.101 221 D HN 0.632 nan 8.370 nan 0.000 0.426 222 H N 0.155 119.191 119.070 -0.057 0.000 2.529 222 H HA 0.324 4.879 4.556 -0.001 0.000 0.348 222 H C -0.496 174.823 175.328 -0.014 0.000 1.079 222 H CA -0.873 55.179 56.048 0.006 0.000 1.198 222 H CB 1.829 31.678 29.762 0.146 0.000 1.521 222 H HN -0.115 nan 8.280 nan 0.000 0.514 223 D N 2.053 122.468 120.400 0.025 0.000 2.233 223 D HA 0.085 4.724 4.640 -0.001 0.000 0.240 223 D C -0.118 176.157 176.300 -0.042 0.000 1.074 223 D CA -0.432 53.559 54.000 -0.015 0.000 0.838 223 D CB 0.882 41.660 40.800 -0.035 0.000 1.124 223 D HN 0.498 nan 8.370 nan 0.000 0.475 224 N N 2.215 120.886 118.700 -0.047 0.000 2.433 224 N HA 0.057 4.796 4.740 -0.001 0.000 0.270 224 N C 0.494 175.910 175.510 -0.157 0.000 1.354 224 N CA -0.079 52.918 53.050 -0.088 0.000 0.889 224 N CB 0.835 39.303 38.487 -0.031 0.000 1.285 224 N HN 0.237 nan 8.380 nan 0.000 0.503 225 S N -0.122 115.450 115.700 -0.214 0.000 2.383 225 S HA -0.026 4.444 4.470 -0.001 0.000 0.227 225 S C 0.706 174.789 174.600 -0.862 0.000 1.026 225 S CA 1.288 59.185 58.200 -0.505 0.000 0.981 225 S CB 0.120 63.014 63.200 -0.510 0.000 0.818 225 S HN 0.399 nan 8.310 nan 0.000 0.472 226 Y N 0.354 120.621 120.300 -0.055 0.000 2.797 226 Y HA 0.529 5.078 4.550 -0.001 0.000 0.120 226 Y C 1.673 177.531 175.900 -0.070 0.000 0.876 226 Y CA -0.596 57.471 58.100 -0.055 0.000 1.835 226 Y CB -0.820 37.611 38.460 -0.048 0.000 1.190 226 Y HN 0.182 nan 8.280 nan 0.000 0.295 227 G N 0.716 109.571 108.800 0.092 0.000 2.651 227 G HA2 0.395 4.355 3.960 -0.001 0.000 0.260 227 G HA3 0.395 4.355 3.960 -0.001 0.000 0.260 227 G C -0.957 173.879 174.900 -0.108 0.000 1.216 227 G CA -0.321 44.767 45.100 -0.019 0.000 0.913 227 G HN 0.093 nan 8.290 nan 0.000 0.535 228 V N 0.609 120.415 119.914 -0.181 0.000 2.498 228 V HA 0.538 4.657 4.120 -0.001 0.000 0.279 228 V C 1.238 177.081 176.094 -0.418 0.000 1.048 228 V CA 1.005 63.087 62.300 -0.364 0.000 0.967 228 V CB 0.580 32.128 31.823 -0.458 0.000 0.988 228 V HN 1.763 nan 8.190 nan 0.000 0.473 229 G N 3.434 111.928 108.800 -0.511 0.000 2.182 229 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.248 229 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.248 229 G C 0.130 174.685 174.900 -0.575 0.000 1.042 229 G CA 0.077 44.858 45.100 -0.531 0.000 0.775 229 G HN 0.661 nan 8.290 nan 0.000 0.501 230 K N 0.432 120.623 120.400 -0.349 0.000 2.378 230 K HA 0.268 4.588 4.320 -0.001 0.000 0.288 230 K C 0.150 176.618 176.600 -0.220 0.000 1.057 230 K CA -1.200 54.965 56.287 -0.204 0.000 0.971 230 K CB -0.287 32.157 32.500 -0.094 0.000 0.975 230 K HN 0.350 nan 8.250 nan 0.000 0.475 231 Y N 4.848 125.028 120.300 -0.201 0.000 2.569 231 Y HA 0.112 4.662 4.550 -0.000 0.000 0.332 231 Y C -0.021 175.899 175.900 0.034 0.000 1.120 231 Y CA 0.421 58.522 58.100 0.001 0.000 1.416 231 Y CB 0.383 38.890 38.460 0.077 0.000 1.210 231 Y HN 0.612 nan 8.280 nan 0.000 0.528 232 R N 5.815 125.899 120.500 -0.693 0.000 2.512 232 R HA 0.246 4.586 4.340 -0.001 0.000 0.291 232 R C -1.454 174.488 176.300 -0.595 0.000 1.097 232 R CA -1.071 54.725 56.100 -0.506 0.000 0.940 232 R CB 0.896 31.084 30.300 -0.186 0.000 1.198 232 R HN 0.606 nan 8.270 nan 0.000 0.429 233 K N 2.592 122.692 120.400 -0.501 0.000 2.436 233 K HA 0.178 4.498 4.320 -0.001 0.000 0.282 233 K C 0.815 177.339 176.600 -0.127 0.000 1.044 233 K CA 1.853 57.995 56.287 -0.241 0.000 1.028 233 K CB 0.384 32.878 32.500 -0.009 0.000 0.919 233 K HN 0.786 nan 8.250 nan 0.000 0.474 234 G N 2.123 110.863 108.800 -0.098 0.000 2.213 234 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.236 234 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.236 234 G C 0.265 175.129 174.900 -0.061 0.000 0.991 234 G CA -0.026 45.039 45.100 -0.059 0.000 0.629 234 G HN 0.963 nan 8.290 nan 0.000 0.517 235 A N -0.523 122.245 122.820 -0.087 0.000 2.366 235 A HA 0.777 5.096 4.320 -0.001 0.000 0.249 235 A C 0.294 177.857 177.584 -0.035 0.000 1.084 235 A CA 0.595 52.598 52.037 -0.057 0.000 0.794 235 A CB 1.460 20.422 19.000 -0.063 0.000 1.034 235 A HN 1.767 nan 8.150 nan 0.000 0.491 236 V N 1.148 121.052 119.914 -0.017 0.000 2.888 236 V HA 0.682 4.801 4.120 -0.001 0.000 0.309 236 V C -0.412 175.689 176.094 0.011 0.000 1.114 236 V CA -0.246 62.050 62.300 -0.006 0.000 0.940 236 V CB 2.425 34.235 31.823 -0.021 0.000 1.021 236 V HN 1.043 nan 8.190 nan 0.000 0.426 237 S N 6.511 122.230 115.700 0.032 0.000 2.566 237 S HA 0.757 5.227 4.470 -0.001 0.000 0.298 237 S C -1.019 173.600 174.600 0.032 0.000 1.083 237 S CA -0.591 57.637 58.200 0.047 0.000 0.978 237 S CB 1.645 64.910 63.200 0.109 0.000 1.073 237 S HN 0.625 nan 8.310 nan 0.000 0.491 238 I N 2.050 122.641 120.570 0.035 0.000 2.474 238 I HA 0.691 4.861 4.170 -0.001 0.000 0.294 238 I C 0.630 176.775 176.117 0.046 0.000 1.005 238 I CA -0.206 61.114 61.300 0.033 0.000 1.113 238 I CB 1.079 39.102 38.000 0.039 0.000 1.289 238 I HN 0.803 nan 8.210 nan 0.000 0.436 239 G N 4.599 113.421 108.800 0.037 0.000 2.766 239 G HA2 0.685 4.645 3.960 -0.001 0.000 0.288 239 G HA3 0.685 4.645 3.960 -0.001 0.000 0.288 239 G C -1.713 173.207 174.900 0.033 0.000 1.408 239 G CA -0.424 44.701 45.100 0.042 0.000 0.852 239 G HN 0.276 nan 8.290 nan 0.000 0.487 240 V N 0.092 120.028 119.914 0.036 0.000 2.555 240 V HA 0.455 4.575 4.120 -0.001 0.000 0.302 240 V C 0.063 176.162 176.094 0.009 0.000 1.038 240 V CA -0.741 61.579 62.300 0.033 0.000 0.887 240 V CB 1.709 33.564 31.823 0.053 0.000 0.991 240 V HN 0.567 nan 8.190 nan 0.000 0.434 241 V N 5.465 125.375 119.914 -0.007 0.000 2.508 241 V HA 0.150 4.269 4.120 -0.001 0.000 0.281 241 V C 0.931 177.006 176.094 -0.033 0.000 1.041 241 V CA 0.527 62.799 62.300 -0.046 0.000 1.016 241 V CB 1.242 33.033 31.823 -0.053 0.000 0.984 241 V HN 0.856 nan 8.190 nan 0.000 0.478 242 V N 1.416 121.291 119.914 -0.065 0.000 3.562 242 V HA 0.386 4.506 4.120 -0.001 0.000 0.270 242 V C 0.531 176.639 176.094 0.025 0.000 1.418 242 V CA 0.545 62.849 62.300 0.006 0.000 1.033 242 V CB -0.410 31.455 31.823 0.070 0.000 0.820 242 V HN 0.984 nan 8.190 nan 0.000 0.441 243 H N 0.019 119.057 119.070 -0.054 0.000 2.990 243 H HA 0.673 5.229 4.556 -0.001 0.000 0.343 243 H C -0.520 174.723 175.328 -0.141 0.000 1.270 243 H CA 0.143 56.124 56.048 -0.111 0.000 1.118 243 H CB 1.623 31.272 29.762 -0.188 0.000 1.861 243 H HN 0.262 nan 8.280 nan 0.000 0.544 244 S N 0.872 116.622 115.700 0.083 0.000 2.624 244 S HA 0.533 5.002 4.470 -0.001 0.000 0.263 244 S C 0.696 175.240 174.600 -0.094 0.000 1.287 244 S CA -0.227 57.954 58.200 -0.032 0.000 0.990 244 S CB 0.671 63.862 63.200 -0.015 0.000 0.950 244 S HN 0.929 nan 8.310 nan 0.000 0.561 245 A N 0.168 122.823 122.820 -0.276 0.000 2.475 245 A HA 0.451 4.770 4.320 -0.001 0.000 0.239 245 A C 0.342 177.843 177.584 -0.139 0.000 1.087 245 A CA -0.275 51.560 52.037 -0.337 0.000 0.779 245 A CB -0.900 17.770 19.000 -0.549 0.000 1.036 245 A HN 0.998 nan 8.150 nan 0.000 0.506 246 C N -0.754 118.486 119.300 -0.100 0.000 2.994 246 C HA 0.557 5.017 4.460 -0.001 0.000 0.304 246 C C 1.566 176.567 174.990 0.019 0.000 1.273 246 C CA 0.061 59.020 59.018 -0.098 0.000 1.537 246 C CB 1.432 29.040 27.740 -0.220 0.000 2.001 246 C HN 1.079 nan 8.230 nan 0.000 0.471 247 V N -0.647 119.293 119.914 0.043 0.000 3.431 247 V HA 0.195 4.315 4.120 -0.001 0.000 0.253 247 V C 0.731 176.880 176.094 0.092 0.000 1.184 247 V CA 0.750 63.094 62.300 0.073 0.000 1.104 247 V CB -0.232 31.634 31.823 0.072 0.000 0.799 247 V HN 0.688 nan 8.190 nan 0.000 0.462 248 S N 1.493 117.261 115.700 0.114 0.000 2.610 248 S HA 0.761 5.230 4.470 -0.001 0.000 0.273 248 S C 0.520 175.254 174.600 0.224 0.000 1.274 248 S CA 0.094 58.388 58.200 0.157 0.000 1.023 248 S CB 1.290 64.583 63.200 0.155 0.000 0.962 248 S HN 0.958 nan 8.310 nan 0.000 0.523 249 A N 1.086 124.014 122.820 0.181 0.000 2.567 249 A HA 0.455 4.774 4.320 -0.001 0.000 0.240 249 A C 1.481 179.161 177.584 0.160 0.000 1.053 249 A CA 0.429 52.553 52.037 0.145 0.000 0.755 249 A CB -1.193 17.868 19.000 0.101 0.000 0.978 249 A HN 1.822 nan 8.150 nan 0.000 0.507 250 G N 1.706 110.551 108.800 0.074 0.000 2.176 250 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.253 250 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.253 250 G C 0.166 174.950 174.900 -0.194 0.000 0.979 250 G CA 0.531 45.602 45.100 -0.048 0.000 0.641 250 G HN 1.098 nan 8.290 nan 0.000 0.530 251 H N -0.206 118.918 119.070 0.090 0.000 2.710 251 H HA 0.720 5.275 4.556 -0.001 0.000 0.361 251 H C 0.602 175.941 175.328 0.019 0.000 1.175 251 H CA 0.200 56.295 56.048 0.078 0.000 1.206 251 H CB 1.945 31.759 29.762 0.086 0.000 1.750 251 H HN 0.967 nan 8.280 nan 0.000 0.553 252 G N 0.444 109.314 108.800 0.116 0.000 2.317 252 G HA2 0.110 4.069 3.960 -0.001 0.000 0.293 252 G HA3 0.110 4.069 3.960 -0.001 0.000 0.293 252 G C -3.206 171.628 174.900 -0.110 0.000 1.287 252 G CA -1.056 44.040 45.100 -0.007 0.000 0.850 252 G HN 0.240 nan 8.290 nan 0.000 0.515 253 P HA 0.323 nan 4.420 nan 0.000 0.262 253 P C 0.590 177.581 177.300 -0.515 0.000 1.182 253 P CA 0.697 63.525 63.100 -0.453 0.000 0.761 253 P CB 0.747 32.255 31.700 -0.320 0.000 0.795 254 G N 2.227 110.415 108.800 -1.019 0.000 2.444 254 G HA2 0.474 4.434 3.960 -0.001 0.000 0.268 254 G HA3 0.474 4.434 3.960 -0.001 0.000 0.268 254 G C -0.992 173.775 174.900 -0.221 0.000 1.203 254 G CA -0.294 44.511 45.100 -0.491 0.000 0.835 254 G HN 0.359 nan 8.290 nan 0.000 0.543 255 V N 1.759 121.630 119.914 -0.072 0.000 2.531 255 V HA 0.318 4.437 4.120 -0.001 0.000 0.301 255 V C -0.198 175.952 176.094 0.093 0.000 1.034 255 V CA -0.707 61.574 62.300 -0.033 0.000 0.865 255 V CB 1.822 33.572 31.823 -0.123 0.000 0.995 255 V HN 0.542 nan 8.190 nan 0.000 0.424 256 V N 5.641 125.606 119.914 0.085 0.000 2.383 256 V HA 0.334 4.454 4.120 -0.001 0.000 0.275 256 V C 0.188 176.337 176.094 0.092 0.000 1.036 256 V CA -0.523 61.840 62.300 0.107 0.000 0.889 256 V CB 1.794 33.665 31.823 0.080 0.000 0.985 256 V HN 0.638 nan 8.190 nan 0.000 0.459 257 V N 7.161 127.143 119.914 0.114 0.000 2.572 257 V HA 0.309 4.429 4.120 -0.001 0.000 0.291 257 V C 0.281 176.396 176.094 0.035 0.000 1.039 257 V CA 0.173 62.526 62.300 0.088 0.000 1.055 257 V CB 0.825 32.711 31.823 0.105 0.000 0.969 257 V HN 0.798 nan 8.190 nan 0.000 0.482 261 G N 2.632 111.414 108.800 -0.029 0.000 2.393 261 G HA2 0.473 4.433 3.960 -0.001 0.000 0.264 261 G HA3 0.473 4.433 3.960 -0.001 0.000 0.264 261 G C -1.802 173.083 174.900 -0.024 0.000 1.221 261 G CA -0.309 44.775 45.100 -0.026 0.000 0.912 261 G HN 0.823 nan 8.290 nan 0.000 0.483 262 D N -0.494 119.893 120.400 -0.021 0.000 2.193 262 D HA 0.392 5.032 4.640 -0.001 0.000 0.249 262 D C 1.691 177.973 176.300 -0.030 0.000 1.034 262 D CA 0.079 54.065 54.000 -0.024 0.000 0.902 262 D CB 1.500 42.290 40.800 -0.016 0.000 1.182 262 D HN 0.542 nan 8.370 nan 0.000 0.436 263 E N 0.900 121.081 120.200 -0.032 0.000 2.209 263 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 263 E C 1.298 177.874 176.600 -0.040 0.000 0.993 263 E CA 1.195 57.573 56.400 -0.036 0.000 0.819 263 E CB -0.214 29.468 29.700 -0.030 0.000 0.745 263 E HN 0.362 nan 8.360 nan 0.000 0.477 264 S N 0.255 115.937 115.700 -0.029 0.000 2.474 264 S HA -0.024 4.446 4.470 -0.001 0.000 0.235 264 S C 1.648 176.228 174.600 -0.034 0.000 0.997 264 S CA 0.511 58.696 58.200 -0.026 0.000 0.949 264 S CB 0.120 63.312 63.200 -0.012 0.000 0.766 264 S HN 0.151 nan 8.310 nan 0.000 0.517 265 K N 0.116 120.492 120.400 -0.041 0.000 2.436 265 K HA 0.442 4.762 4.320 -0.001 0.000 0.198 265 K C 0.093 176.636 176.600 -0.095 0.000 1.174 265 K CA 0.191 56.453 56.287 -0.042 0.000 0.951 265 K CB 0.680 33.177 32.500 -0.006 0.000 1.040 265 K HN 0.412 nan 8.250 nan 0.000 0.536 266 I N 2.706 123.219 120.570 -0.095 0.000 2.410 266 I HA 0.282 4.452 4.170 -0.001 0.000 0.286 266 I C -0.724 175.318 176.117 -0.124 0.000 1.009 266 I CA -0.636 60.597 61.300 -0.111 0.000 1.111 266 I CB 1.451 39.413 38.000 -0.064 0.000 1.262 266 I HN -0.219 nan 8.210 nan 0.000 0.443 267 L N 8.280 129.392 121.223 -0.184 0.000 2.337 267 L HA 0.445 4.784 4.340 -0.001 0.000 0.269 267 L C -2.498 174.323 176.870 -0.081 0.000 1.018 267 L CA -1.856 52.887 54.840 -0.162 0.000 0.876 267 L CB 0.981 42.864 42.059 -0.293 0.000 1.236 267 L HN 0.252 nan 8.230 nan 0.000 0.436 268 P HA 0.172 nan 4.420 nan 0.000 0.271 268 P C -0.890 176.414 177.300 0.006 0.000 1.220 268 P CA -0.044 63.048 63.100 -0.014 0.000 0.768 268 P CB 0.745 32.435 31.700 -0.016 0.000 0.848 269 E N 1.220 121.433 120.200 0.022 0.000 2.218 269 E HA 0.184 4.534 4.350 -0.001 0.000 0.263 269 E C -0.639 175.972 176.600 0.018 0.000 0.879 269 E CA -0.760 55.658 56.400 0.030 0.000 0.762 269 E CB 1.661 31.397 29.700 0.060 0.000 1.166 269 E HN 0.430 nan 8.360 nan 0.000 0.415 270 E N 3.102 123.308 120.200 0.011 0.000 2.324 270 E HA 0.202 4.552 4.350 -0.001 0.000 0.271 270 E C -0.519 176.085 176.600 0.006 0.000 1.028 270 E CA -0.473 55.930 56.400 0.005 0.000 0.890 270 E CB 0.649 30.349 29.700 0.001 0.000 1.004 270 E HN 0.310 nan 8.360 nan 0.000 0.431 271 V N 1.318 121.236 119.914 0.007 0.000 3.126 271 V HA 0.393 4.513 4.120 -0.001 0.000 0.314 271 V C 0.813 176.909 176.094 0.004 0.000 1.138 271 V CA -0.808 61.496 62.300 0.007 0.000 1.034 271 V CB 1.713 33.543 31.823 0.012 0.000 1.075 271 V HN 0.752 nan 8.190 nan 0.000 0.442 272 E N 0.415 120.616 120.200 0.002 0.000 2.072 272 E HA 0.029 4.379 4.350 -0.001 0.000 0.191 272 E C 1.038 177.637 176.600 -0.002 0.000 0.985 272 E CA 1.373 57.771 56.400 -0.002 0.000 0.801 272 E CB 0.151 29.849 29.700 -0.004 0.000 0.750 272 E HN 0.633 nan 8.360 nan 0.000 0.452 273 R N -1.084 119.418 120.500 0.003 0.000 2.533 273 R HA 0.643 4.982 4.340 -0.001 0.000 0.288 273 R C -1.890 174.419 176.300 0.015 0.000 1.039 273 R CA -0.227 55.873 56.100 -0.001 0.000 0.909 273 R CB 1.823 32.115 30.300 -0.013 0.000 1.195 273 R HN 0.021 nan 8.270 nan 0.000 0.438 274 A N 4.469 127.299 122.820 0.017 0.000 2.684 274 A HA 0.348 4.668 4.320 -0.001 0.000 0.289 274 A C -1.610 175.993 177.584 0.031 0.000 1.139 274 A CA -0.714 51.355 52.037 0.053 0.000 0.793 274 A CB 0.907 19.945 19.000 0.063 0.000 1.334 274 A HN 0.650 nan 8.150 nan 0.000 0.408 275 N N 2.688 121.368 118.700 -0.032 0.000 2.397 275 N HA 0.262 5.002 4.740 -0.001 0.000 0.291 275 N C 0.891 176.277 175.510 -0.207 0.000 1.065 275 N CA -0.427 52.573 53.050 -0.083 0.000 0.884 275 N CB 1.718 40.143 38.487 -0.103 0.000 1.551 275 N HN 0.658 nan 8.380 nan 0.000 0.487 276 I N 1.175 121.720 120.570 -0.041 0.000 2.567 276 I HA -0.163 4.007 4.170 -0.001 0.000 0.257 276 I C 1.782 177.796 176.117 -0.172 0.000 1.184 276 I CA 1.273 62.597 61.300 0.040 0.000 1.451 276 I CB -0.250 37.895 38.000 0.243 0.000 1.089 276 I HN 0.404 nan 8.210 nan 0.000 0.441 277 S N 1.030 116.586 115.700 -0.240 0.000 2.419 277 S HA -0.214 4.256 4.470 -0.001 0.000 0.235 277 S C 1.432 175.788 174.600 -0.406 0.000 1.019 277 S CA 1.452 59.449 58.200 -0.338 0.000 0.982 277 S CB -0.719 62.325 63.200 -0.260 0.000 0.789 277 S HN 0.505 nan 8.310 nan 0.000 0.490 278 D N 0.803 120.870 120.400 -0.555 0.000 2.310 278 D HA -0.023 4.616 4.640 -0.001 0.000 0.212 278 D C 0.115 176.112 176.300 -0.504 0.000 0.965 278 D CA 0.893 54.531 54.000 -0.603 0.000 0.879 278 D CB -0.213 40.118 40.800 -0.781 0.000 0.921 278 D HN 0.720 nan 8.370 nan 0.000 0.510 279 Y N -0.298 119.955 120.300 -0.078 0.000 2.716 279 Y HA 0.336 4.886 4.550 -0.000 0.000 0.260 279 Y C 0.891 176.741 175.900 -0.083 0.000 1.141 279 Y CA -0.752 57.325 58.100 -0.039 0.000 1.168 279 Y CB -0.698 37.781 38.460 0.031 0.000 1.189 279 Y HN -0.227 nan 8.280 nan 0.000 0.549 280 L N 0.000 121.084 121.223 -0.231 0.000 2.949 280 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 280 L CA 0.000 54.506 54.840 -0.556 0.000 0.813 280 L CB 0.000 41.696 42.059 -0.605 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502