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 2gdo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVPFVEDWD LVQTLGEGAY GEVQLAVNRV TEEAVAVKIV DMKXXXXCPE DATA SEQUENCE NIKKEICINK MLNHENVVKF YGHRREGNIQ YLFLEYCSGG ELFDRIEPDI DATA SEQUENCE GMPEPDAQRF FHQLMAGVVY LHGIGITHRD IKPENLLLDE RDNLKISDFG DATA SEQUENCE LATVFRYNNR ERLLNKMCGT LPYVAPELLK RREFHAEPVD VWSCGIVLTA DATA SEQUENCE MLAGELPWDQ PSDSCQEYSD WKEKKTYLNP WKKIDSAPLA LLHKILVENP DATA SEQUENCE SARITIPDIK KDRWYNKPLK KGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.250 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 2 A N 0.313 123.093 122.820 -0.066 0.000 2.148 2 A HA -0.031 4.278 4.320 -0.018 0.000 0.222 2 A C 1.324 178.874 177.584 -0.056 0.000 1.161 2 A CA 2.142 54.148 52.037 -0.051 0.000 0.662 2 A CB -0.600 18.375 19.000 -0.041 0.000 0.799 2 A HN 0.441 nan 8.150 nan 0.000 0.466 3 V N 0.446 120.312 119.914 -0.080 0.000 2.320 3 V HA 0.023 4.132 4.120 -0.018 0.000 0.219 3 V C -1.369 174.679 176.094 -0.077 0.000 1.055 3 V CA 0.727 62.975 62.300 -0.086 0.000 1.054 3 V CB -1.561 30.185 31.823 -0.128 0.000 0.671 3 V HN 0.487 nan 8.190 nan 0.000 0.474 4 P HA 0.373 nan 4.420 nan 0.000 0.288 4 P C -0.354 176.842 177.300 -0.174 0.000 1.267 4 P CA -0.169 62.755 63.100 -0.293 0.000 0.815 4 P CB 1.210 32.630 31.700 -0.466 0.000 0.989 5 F N -1.203 118.699 119.950 -0.079 0.000 2.427 5 F HA -0.333 4.183 4.527 -0.018 0.000 0.567 5 F C 1.983 177.690 175.800 -0.155 0.000 0.511 5 F CA 0.832 58.770 58.000 -0.104 0.000 1.311 5 F CB -2.016 36.922 39.000 -0.103 0.000 2.049 5 F HN 0.180 nan 8.300 nan 0.000 0.259 6 V N 0.494 120.410 119.914 0.003 0.000 2.317 6 V HA -0.293 3.816 4.120 -0.018 0.000 0.251 6 V C 1.684 177.629 176.094 -0.249 0.000 1.065 6 V CA 2.498 64.726 62.300 -0.120 0.000 1.049 6 V CB -0.922 30.851 31.823 -0.083 0.000 0.651 6 V HN 0.676 nan 8.190 nan 0.000 0.450 7 E N 0.536 120.670 120.200 -0.111 0.000 2.416 7 E HA 0.017 4.357 4.350 -0.018 0.000 0.189 7 E C -0.418 176.150 176.600 -0.052 0.000 1.091 7 E CA 0.180 56.572 56.400 -0.013 0.000 0.889 7 E CB -0.516 29.231 29.700 0.078 0.000 1.015 7 E HN 0.619 nan 8.360 nan 0.000 0.479 8 D N 1.560 121.833 120.400 -0.210 0.000 2.365 8 D HA 0.103 4.733 4.640 -0.018 0.000 0.237 8 D C -1.303 174.818 176.300 -0.300 0.000 1.190 8 D CA -0.087 53.840 54.000 -0.123 0.000 0.867 8 D CB 0.100 40.872 40.800 -0.047 0.000 1.050 8 D HN 0.234 nan 8.370 nan 0.000 0.491 9 W N 1.801 123.133 121.300 0.054 0.000 2.329 9 W HA 0.243 4.893 4.660 -0.017 0.000 0.312 9 W C 0.472 176.989 176.519 -0.003 0.000 1.054 9 W CA -0.818 56.551 57.345 0.040 0.000 1.245 9 W CB 1.014 30.543 29.460 0.115 0.000 1.255 9 W HN 0.081 nan 8.180 nan 0.000 0.436 10 D N 4.290 124.763 120.400 0.122 0.000 2.308 10 D HA 0.133 4.763 4.640 -0.018 0.000 0.251 10 D C 0.156 176.496 176.300 0.067 0.000 1.127 10 D CA -0.175 53.862 54.000 0.061 0.000 0.876 10 D CB 1.193 41.992 40.800 -0.001 0.000 1.176 10 D HN 0.143 nan 8.370 nan 0.000 0.446 11 L N 2.151 123.409 121.223 0.058 0.000 2.397 11 L HA 0.388 4.718 4.340 -0.018 0.000 0.271 11 L C 0.881 177.763 176.870 0.020 0.000 1.148 11 L CA -0.316 54.551 54.840 0.045 0.000 0.825 11 L CB 0.194 42.293 42.059 0.066 0.000 1.117 11 L HN 0.256 nan 8.230 nan 0.000 0.456 12 V N 0.209 120.126 119.914 0.004 0.000 6.461 12 V HA 0.342 4.451 4.120 -0.018 0.000 0.306 12 V C 0.025 176.114 176.094 -0.009 0.000 1.676 12 V CA -0.665 61.630 62.300 -0.007 0.000 0.678 12 V CB 0.431 32.241 31.823 -0.022 0.000 1.523 12 V HN 0.719 nan 8.190 nan 0.000 0.390 13 Q N 1.979 121.768 119.800 -0.018 0.000 2.283 13 Q HA 0.252 4.581 4.340 -0.018 0.000 0.301 13 Q C -0.167 175.830 176.000 -0.005 0.000 1.063 13 Q CA 1.120 56.918 55.803 -0.008 0.000 0.952 13 Q CB 0.180 28.915 28.738 -0.006 0.000 1.166 13 Q HN 0.806 nan 8.270 nan 0.000 0.381 14 T N 7.004 121.561 114.554 0.005 0.000 2.747 14 T HA 0.222 4.561 4.350 -0.018 0.000 0.301 14 T C 1.101 175.808 174.700 0.013 0.000 0.952 14 T CA -0.357 61.747 62.100 0.007 0.000 0.983 14 T CB 0.169 69.041 68.868 0.008 0.000 0.930 14 T HN 0.625 nan 8.240 nan 0.000 0.494 15 L N 2.567 123.802 121.223 0.020 0.000 2.141 15 L HA 0.144 4.473 4.340 -0.018 0.000 0.209 15 L C 1.800 178.675 176.870 0.008 0.000 1.094 15 L CA 0.737 55.597 54.840 0.033 0.000 0.763 15 L CB -1.117 40.980 42.059 0.063 0.000 0.908 15 L HN 0.920 nan 8.230 nan 0.000 0.437 16 G N -0.259 108.543 108.800 0.003 0.000 2.568 16 G HA2 -0.229 3.721 3.960 -0.018 0.000 0.222 16 G HA3 -0.229 3.721 3.960 -0.018 0.000 0.222 16 G C -0.117 174.771 174.900 -0.020 0.000 1.321 16 G CA -0.139 44.956 45.100 -0.009 0.000 0.893 16 G HN 0.394 nan 8.290 nan 0.000 0.569 17 E N -1.707 118.472 120.200 -0.034 0.000 5.391 17 E HA -0.095 4.245 4.350 -0.018 0.000 0.186 17 E C 1.339 177.910 176.600 -0.048 0.000 1.508 17 E CA 1.366 57.735 56.400 -0.053 0.000 2.573 17 E CB -1.023 28.624 29.700 -0.087 0.000 2.040 17 E HN 1.940 nan 8.360 nan 0.000 0.432 18 G N -0.495 108.254 108.800 -0.085 0.000 2.744 18 G HA2 0.315 4.265 3.960 -0.018 0.000 0.257 18 G HA3 0.315 4.265 3.960 -0.018 0.000 0.257 18 G C -0.274 174.568 174.900 -0.096 0.000 1.244 18 G CA 0.024 45.042 45.100 -0.135 0.000 0.916 18 G HN 0.729 nan 8.290 nan 0.000 0.564 19 A N -0.466 122.274 122.820 -0.132 0.000 2.444 19 A HA 0.507 4.816 4.320 -0.018 0.000 0.287 19 A C 0.329 177.736 177.584 -0.295 0.000 1.195 19 A CA 0.370 52.167 52.037 -0.401 0.000 0.858 19 A CB -0.800 17.952 19.000 -0.413 0.000 1.117 19 A HN 1.313 nan 8.150 nan 0.000 0.521 20 Y N 0.416 120.705 120.300 -0.018 0.000 3.717 20 Y HA -0.244 4.295 4.550 -0.018 0.000 0.389 20 Y C 1.049 176.938 175.900 -0.018 0.000 1.263 20 Y CA 1.358 59.448 58.100 -0.017 0.000 2.057 20 Y CB -1.797 36.653 38.460 -0.017 0.000 0.874 20 Y HN 2.276 nan 8.280 nan 0.000 0.450 21 G N 0.213 109.079 108.800 0.111 0.000 2.406 21 G HA2 0.344 4.293 3.960 -0.018 0.000 0.680 21 G HA3 0.344 4.293 3.960 -0.018 0.000 0.680 21 G C -1.074 173.869 174.900 0.073 0.000 1.338 21 G CA -0.561 44.581 45.100 0.071 0.000 0.941 21 G HN 0.738 nan 8.290 nan 0.000 0.633 22 E N -0.538 119.682 120.200 0.035 0.000 2.212 22 E HA 0.689 5.028 4.350 -0.018 0.000 0.270 22 E C -0.912 175.697 176.600 0.016 0.000 0.956 22 E CA -0.935 55.476 56.400 0.019 0.000 0.825 22 E CB 2.295 32.002 29.700 0.012 0.000 1.167 22 E HN 0.607 nan 8.360 nan 0.000 0.400 23 V N 2.784 122.706 119.914 0.014 0.000 2.398 23 V HA 0.196 4.305 4.120 -0.018 0.000 0.286 23 V C -0.014 176.086 176.094 0.011 0.000 1.026 23 V CA -0.806 61.504 62.300 0.017 0.000 0.868 23 V CB 1.272 33.113 31.823 0.030 0.000 0.982 23 V HN 0.634 nan 8.190 nan 0.000 0.443 24 Q N 2.383 122.181 119.800 -0.003 0.000 2.180 24 Q HA 0.554 4.883 4.340 -0.018 0.000 0.241 24 Q C -0.571 175.401 176.000 -0.048 0.000 0.970 24 Q CA -0.915 54.880 55.803 -0.013 0.000 0.919 24 Q CB 2.256 30.993 28.738 -0.002 0.000 1.222 24 Q HN 0.564 nan 8.270 nan 0.000 0.482 25 L N 0.451 121.632 121.223 -0.070 0.000 2.357 25 L HA 0.629 4.959 4.340 -0.018 0.000 0.273 25 L C -1.077 175.711 176.870 -0.136 0.000 1.080 25 L CA -0.260 54.479 54.840 -0.167 0.000 0.803 25 L CB 1.177 43.113 42.059 -0.206 0.000 1.174 25 L HN 0.634 nan 8.230 nan 0.000 0.443 26 A N 4.920 127.639 122.820 -0.168 0.000 2.522 26 A HA 0.619 4.928 4.320 -0.018 0.000 0.285 26 A C -1.014 176.626 177.584 0.093 0.000 1.198 26 A CA -0.560 51.464 52.037 -0.022 0.000 0.742 26 A CB 0.540 19.491 19.000 -0.082 0.000 1.176 26 A HN 0.485 nan 8.150 nan 0.000 0.444 27 V N 3.090 123.038 119.914 0.057 0.000 2.686 27 V HA 0.120 4.229 4.120 -0.018 0.000 0.295 27 V C 0.927 177.063 176.094 0.070 0.000 1.055 27 V CA -0.630 61.702 62.300 0.054 0.000 1.050 27 V CB 1.052 32.864 31.823 -0.018 0.000 0.984 27 V HN 0.915 nan 8.190 nan 0.000 0.482 28 N N 3.273 121.918 118.700 -0.092 0.000 2.467 28 N HA 0.136 4.865 4.740 -0.018 0.000 0.262 28 N C 1.070 176.372 175.510 -0.347 0.000 1.234 28 N CA -0.420 52.291 53.050 -0.564 0.000 0.952 28 N CB 1.005 38.892 38.487 -1.001 0.000 1.158 28 N HN 0.630 nan 8.380 nan 0.000 0.463 29 R N 2.056 122.327 120.500 -0.383 0.000 2.075 29 R HA -0.003 4.326 4.340 -0.018 0.000 0.226 29 R C 1.356 177.525 176.300 -0.219 0.000 1.114 29 R CA 1.106 57.056 56.100 -0.249 0.000 0.972 29 R CB -0.262 29.899 30.300 -0.231 0.000 0.869 29 R HN 0.496 nan 8.270 nan 0.000 0.437 30 V N 0.040 119.819 119.914 -0.226 0.000 2.341 30 V HA -0.112 3.997 4.120 -0.018 0.000 0.240 30 V C 2.191 178.207 176.094 -0.130 0.000 1.035 30 V CA 2.156 64.371 62.300 -0.142 0.000 1.033 30 V CB -0.245 31.520 31.823 -0.097 0.000 0.678 30 V HN 0.553 nan 8.190 nan 0.000 0.464 31 T N -1.825 112.630 114.554 -0.166 0.000 3.014 31 T HA 0.074 4.413 4.350 -0.018 0.000 0.250 31 T C 0.893 175.530 174.700 -0.106 0.000 1.060 31 T CA 0.588 62.620 62.100 -0.113 0.000 1.040 31 T CB -0.119 68.694 68.868 -0.091 0.000 0.971 31 T HN 0.757 nan 8.240 nan 0.000 0.497 32 E N 1.301 121.400 120.200 -0.167 0.000 2.440 32 E HA -0.285 4.054 4.350 -0.018 0.000 0.246 32 E C -0.142 176.449 176.600 -0.016 0.000 1.165 32 E CA 0.598 56.932 56.400 -0.110 0.000 0.726 32 E CB -2.353 27.304 29.700 -0.072 0.000 1.271 32 E HN 0.836 nan 8.360 nan 0.000 0.397 33 E N 0.320 120.531 120.200 0.018 0.000 2.436 33 E HA 0.260 4.599 4.350 -0.018 0.000 0.262 33 E C -0.238 176.507 176.600 0.242 0.000 1.063 33 E CA 0.548 57.041 56.400 0.155 0.000 0.944 33 E CB 0.533 30.381 29.700 0.247 0.000 0.950 33 E HN 0.441 nan 8.360 nan 0.000 0.444 34 A N 3.370 126.288 122.820 0.164 0.000 2.305 34 A HA 0.522 4.831 4.320 -0.018 0.000 0.322 34 A C -0.606 176.999 177.584 0.035 0.000 1.187 34 A CA -0.521 51.536 52.037 0.033 0.000 0.825 34 A CB 0.956 19.894 19.000 -0.103 0.000 1.164 34 A HN 0.487 nan 8.150 nan 0.000 0.498 35 V N -0.889 118.959 119.914 -0.110 0.000 3.007 35 V HA 0.902 5.011 4.120 -0.018 0.000 0.311 35 V C 0.061 176.070 176.094 -0.143 0.000 1.120 35 V CA -0.600 61.620 62.300 -0.134 0.000 0.980 35 V CB 1.317 32.836 31.823 -0.507 0.000 1.033 35 V HN 1.636 nan 8.190 nan 0.000 0.429 36 A N 2.784 125.631 122.820 0.045 0.000 2.309 36 A HA 0.731 5.040 4.320 -0.018 0.000 0.290 36 A C -0.301 177.226 177.584 -0.094 0.000 1.206 36 A CA -0.409 51.654 52.037 0.044 0.000 0.850 36 A CB 0.521 19.625 19.000 0.174 0.000 1.118 36 A HN 1.397 nan 8.150 nan 0.000 0.523 37 V N 4.561 124.388 119.914 -0.145 0.000 2.304 37 V HA 0.232 4.342 4.120 -0.018 0.000 0.278 37 V C 0.316 176.392 176.094 -0.030 0.000 1.018 37 V CA -0.606 61.589 62.300 -0.175 0.000 0.814 37 V CB 1.096 32.747 31.823 -0.287 0.000 1.021 37 V HN 0.933 nan 8.190 nan 0.000 0.440 38 K N 4.179 124.596 120.400 0.030 0.000 2.276 38 K HA 0.466 4.776 4.320 -0.018 0.000 0.283 38 K C -0.989 175.619 176.600 0.013 0.000 1.044 38 K CA -0.582 55.730 56.287 0.041 0.000 0.944 38 K CB 0.824 33.371 32.500 0.078 0.000 1.012 38 K HN 0.425 nan 8.250 nan 0.000 0.472 39 I N 5.839 126.396 120.570 -0.021 0.000 2.330 39 I HA 0.167 4.326 4.170 -0.018 0.000 0.289 39 I C -0.351 175.728 176.117 -0.064 0.000 1.001 39 I CA -0.550 60.687 61.300 -0.104 0.000 1.193 39 I CB 1.210 39.141 38.000 -0.115 0.000 1.345 39 I HN 0.393 nan 8.210 nan 0.000 0.461 40 V N 2.630 122.492 119.914 -0.087 0.000 3.126 40 V HA 0.814 4.923 4.120 -0.018 0.000 0.314 40 V C -0.908 175.145 176.094 -0.068 0.000 1.138 40 V CA -0.684 61.591 62.300 -0.042 0.000 1.034 40 V CB 2.341 34.165 31.823 0.001 0.000 1.075 40 V HN 0.543 nan 8.190 nan 0.000 0.442 41 D N 0.505 120.873 120.400 -0.054 0.000 2.477 41 D HA 0.457 5.087 4.640 -0.018 0.000 0.234 41 D C -0.701 175.574 176.300 -0.041 0.000 1.048 41 D CA -0.722 53.247 54.000 -0.052 0.000 0.959 41 D CB 2.187 42.952 40.800 -0.060 0.000 1.408 41 D HN 0.856 nan 8.370 nan 0.000 0.496 42 M N 2.236 121.819 119.600 -0.028 0.000 2.589 42 M HA 0.471 4.940 4.480 -0.018 0.000 0.340 42 M C -0.974 175.307 176.300 -0.032 0.000 1.308 42 M CA 0.081 55.367 55.300 -0.023 0.000 1.332 42 M CB -0.987 31.609 32.600 -0.006 0.000 1.219 42 M HN 0.489 nan 8.290 nan 0.000 0.467 49 P HA 0.269 nan 4.420 nan 0.000 0.306 49 P C 0.455 177.740 177.300 -0.025 0.000 1.301 49 P CA 0.445 63.531 63.100 -0.024 0.000 0.744 49 P CB 0.670 32.359 31.700 -0.019 0.000 1.400 50 E N -1.144 119.043 120.200 -0.021 0.000 2.489 50 E HA -0.004 4.335 4.350 -0.018 0.000 0.193 50 E C 1.282 177.869 176.600 -0.022 0.000 1.057 50 E CA 0.041 56.428 56.400 -0.021 0.000 0.866 50 E CB -0.582 29.105 29.700 -0.021 0.000 0.916 50 E HN 0.343 nan 8.360 nan 0.000 0.500 51 N N 0.921 119.612 118.700 -0.015 0.000 2.272 51 N HA -0.147 4.582 4.740 -0.018 0.000 0.185 51 N C 1.535 177.041 175.510 -0.005 0.000 1.014 51 N CA 0.900 53.947 53.050 -0.004 0.000 0.870 51 N CB 0.050 38.545 38.487 0.014 0.000 0.975 51 N HN 0.214 nan 8.380 nan 0.000 0.433 52 I N 1.273 121.834 120.570 -0.014 0.000 2.133 52 I HA -0.282 3.878 4.170 -0.018 0.000 0.238 52 I C 2.188 178.268 176.117 -0.061 0.000 1.074 52 I CA 1.070 62.356 61.300 -0.024 0.000 1.342 52 I CB -0.381 37.604 38.000 -0.025 0.000 1.053 52 I HN 0.277 nan 8.210 nan 0.000 0.404 53 K N 1.545 121.906 120.400 -0.065 0.000 2.228 53 K HA -0.274 4.035 4.320 -0.018 0.000 0.205 53 K C 1.991 178.541 176.600 -0.084 0.000 1.045 53 K CA 1.691 57.927 56.287 -0.085 0.000 0.931 53 K CB -0.357 32.111 32.500 -0.053 0.000 0.727 53 K HN 0.303 nan 8.250 nan 0.000 0.458 54 K N 1.482 121.845 120.400 -0.062 0.000 2.007 54 K HA -0.185 4.124 4.320 -0.018 0.000 0.206 54 K C 2.263 178.819 176.600 -0.072 0.000 1.047 54 K CA 1.526 57.778 56.287 -0.057 0.000 0.937 54 K CB -0.034 32.446 32.500 -0.033 0.000 0.718 54 K HN 0.325 nan 8.250 nan 0.000 0.438 55 E N 0.640 120.804 120.200 -0.059 0.000 2.070 55 E HA -0.218 4.121 4.350 -0.018 0.000 0.197 55 E C 1.906 178.399 176.600 -0.179 0.000 1.004 55 E CA 1.740 58.104 56.400 -0.061 0.000 0.805 55 E CB -0.104 29.585 29.700 -0.017 0.000 0.744 55 E HN 0.395 nan 8.360 nan 0.000 0.451 56 I N 0.449 120.887 120.570 -0.220 0.000 2.394 56 I HA -0.243 3.917 4.170 -0.018 0.000 0.251 56 I C 2.771 178.648 176.117 -0.400 0.000 1.136 56 I CA 0.453 61.518 61.300 -0.391 0.000 1.425 56 I CB -0.319 37.493 38.000 -0.314 0.000 1.079 56 I HN 0.385 nan 8.210 nan 0.000 0.425 57 C N 1.283 120.448 119.300 -0.225 0.000 2.457 57 C HA -0.053 4.397 4.460 -0.018 0.000 0.278 57 C C 2.720 177.606 174.990 -0.173 0.000 1.309 57 C CA 0.515 59.441 59.018 -0.155 0.000 1.735 57 C CB -0.743 26.944 27.740 -0.088 0.000 1.992 57 C HN 0.394 nan 8.230 nan 0.000 0.493 58 I N 1.234 121.694 120.570 -0.184 0.000 2.202 58 I HA -0.150 4.010 4.170 -0.018 0.000 0.242 58 I C 2.201 178.123 176.117 -0.325 0.000 1.091 58 I CA 1.410 62.595 61.300 -0.192 0.000 1.368 58 I CB -0.775 37.148 38.000 -0.128 0.000 1.058 58 I HN 0.402 nan 8.210 nan 0.000 0.410 59 N N 1.120 119.547 118.700 -0.455 0.000 2.430 59 N HA -0.220 4.509 4.740 -0.018 0.000 0.186 59 N C 1.657 176.826 175.510 -0.567 0.000 1.032 59 N CA 1.114 53.795 53.050 -0.613 0.000 0.893 59 N CB -0.149 37.843 38.487 -0.825 0.000 0.957 59 N HN 0.399 nan 8.380 nan 0.000 0.442 60 K N 0.106 120.232 120.400 -0.457 0.000 2.426 60 K HA 0.168 4.477 4.320 -0.018 0.000 0.193 60 K C 1.732 178.312 176.600 -0.033 0.000 1.028 60 K CA 0.070 56.288 56.287 -0.115 0.000 1.047 60 K CB 0.263 32.744 32.500 -0.032 0.000 0.821 60 K HN 0.073 nan 8.250 nan 0.000 0.513 61 M N 0.463 120.004 119.600 -0.099 0.000 2.466 61 M HA 0.106 4.575 4.480 -0.018 0.000 0.265 61 M C 0.051 176.357 176.300 0.010 0.000 1.122 61 M CA 0.279 55.554 55.300 -0.043 0.000 1.157 61 M CB 0.353 32.907 32.600 -0.076 0.000 1.352 61 M HN -0.019 nan 8.290 nan 0.000 0.464 62 L N 1.748 122.945 121.223 -0.043 0.000 2.462 62 L HA 0.042 4.371 4.340 -0.018 0.000 0.272 62 L C -0.137 176.801 176.870 0.114 0.000 1.166 62 L CA 0.076 54.956 54.840 0.065 0.000 0.880 62 L CB -0.335 41.649 42.059 -0.124 0.000 1.142 62 L HN 0.187 nan 8.230 nan 0.000 0.473 63 N N 2.427 121.243 118.700 0.193 0.000 2.725 63 N HA 0.253 4.982 4.740 -0.018 0.000 0.248 63 N C -1.240 174.147 175.510 -0.206 0.000 1.402 63 N CA -0.289 52.776 53.050 0.024 0.000 0.766 63 N CB 0.382 38.909 38.487 0.066 0.000 1.223 63 N HN 0.576 nan 8.380 nan 0.000 0.515 64 H N 0.637 119.495 119.070 -0.353 0.000 3.046 64 H HA 0.157 4.703 4.556 -0.017 0.000 0.363 64 H C -0.086 175.125 175.328 -0.195 0.000 1.203 64 H CA -0.360 55.409 56.048 -0.466 0.000 1.169 64 H CB 1.799 31.024 29.762 -0.895 0.000 1.851 64 H HN 0.454 nan 8.280 nan 0.000 0.546 65 E N 2.646 122.593 120.200 -0.422 0.000 2.502 65 E HA -0.056 4.284 4.350 -0.018 0.000 0.194 65 E C -0.322 176.266 176.600 -0.020 0.000 1.062 65 E CA 0.530 56.826 56.400 -0.174 0.000 0.867 65 E CB -0.065 29.517 29.700 -0.196 0.000 0.888 65 E HN 0.563 nan 8.360 nan 0.000 0.510 66 N N -0.015 118.787 118.700 0.170 0.000 2.236 66 N HA 0.095 4.825 4.740 -0.018 0.000 0.196 66 N C -0.705 174.925 175.510 0.200 0.000 1.114 66 N CA -0.146 53.039 53.050 0.225 0.000 0.859 66 N CB 1.245 39.916 38.487 0.306 0.000 0.982 66 N HN -0.085 nan 8.380 nan 0.000 0.493 67 V N 1.666 121.709 119.914 0.216 0.000 2.435 67 V HA 0.275 4.385 4.120 -0.018 0.000 0.290 67 V C 0.529 176.713 176.094 0.149 0.000 1.030 67 V CA -0.972 61.458 62.300 0.216 0.000 0.881 67 V CB 1.902 33.878 31.823 0.255 0.000 0.983 67 V HN -0.175 nan 8.190 nan 0.000 0.445 68 V N 3.775 123.796 119.914 0.179 0.000 2.928 68 V HA 0.060 4.169 4.120 -0.018 0.000 0.307 68 V C 0.397 176.525 176.094 0.057 0.000 1.105 68 V CA 0.284 62.657 62.300 0.122 0.000 1.223 68 V CB 0.742 32.665 31.823 0.167 0.000 0.930 68 V HN 0.912 nan 8.190 nan 0.000 0.499 69 K N 3.568 123.952 120.400 -0.027 0.000 2.123 69 K HA 0.477 4.787 4.320 -0.018 0.000 0.259 69 K C -1.086 175.316 176.600 -0.330 0.000 0.960 69 K CA -0.525 55.678 56.287 -0.141 0.000 0.872 69 K CB 1.146 33.553 32.500 -0.155 0.000 1.079 69 K HN 0.353 nan 8.250 nan 0.000 0.440 70 F N 3.635 123.334 119.950 -0.418 0.000 2.397 70 F HA 0.327 4.843 4.527 -0.017 0.000 0.331 70 F C -0.103 175.422 175.800 -0.458 0.000 1.090 70 F CA -0.266 57.504 58.000 -0.384 0.000 1.065 70 F CB 0.816 39.728 39.000 -0.147 0.000 1.184 70 F HN 0.704 nan 8.300 nan 0.000 0.499 71 Y N 1.745 121.654 120.300 -0.653 0.000 2.723 71 Y HA 0.554 5.094 4.550 -0.017 0.000 0.272 71 Y C 1.101 176.585 175.900 -0.694 0.000 1.142 71 Y CA -0.006 57.820 58.100 -0.456 0.000 1.217 71 Y CB 0.358 38.681 38.460 -0.229 0.000 1.391 71 Y HN 0.714 nan 8.280 nan 0.000 0.479 72 G N -0.331 107.851 108.800 -1.030 0.000 2.333 72 G HA2 0.391 4.341 3.960 -0.018 0.000 0.288 72 G HA3 0.391 4.341 3.960 -0.018 0.000 0.288 72 G C -2.155 172.618 174.900 -0.211 0.000 1.286 72 G CA -0.612 44.118 45.100 -0.616 0.000 0.865 72 G HN 0.416 nan 8.290 nan 0.000 0.506 73 H N -1.706 117.323 119.070 -0.068 0.000 3.086 73 H HA 0.793 5.339 4.556 -0.018 0.000 0.353 73 H C -0.716 174.655 175.328 0.073 0.000 1.134 73 H CA -1.011 55.116 56.048 0.131 0.000 1.248 73 H CB 1.242 31.175 29.762 0.285 0.000 1.878 73 H HN 0.569 nan 8.280 nan 0.000 0.527 74 R N 1.663 122.250 120.500 0.144 0.000 2.368 74 R HA 0.320 4.649 4.340 -0.018 0.000 0.302 74 R C 0.796 177.270 176.300 0.289 0.000 1.002 74 R CA -1.062 55.093 56.100 0.092 0.000 0.929 74 R CB 1.619 31.950 30.300 0.053 0.000 1.073 74 R HN 0.690 nan 8.270 nan 0.000 0.464 75 R N 1.274 121.888 120.500 0.190 0.000 2.075 75 R HA -0.059 4.270 4.340 -0.018 0.000 0.226 75 R C 0.011 176.446 176.300 0.225 0.000 1.114 75 R CA 1.056 57.289 56.100 0.222 0.000 0.972 75 R CB 0.100 30.488 30.300 0.147 0.000 0.869 75 R HN 0.649 nan 8.270 nan 0.000 0.437 76 E N 0.171 120.496 120.200 0.209 0.000 2.365 76 E HA -0.262 4.077 4.350 -0.018 0.000 0.237 76 E C 0.544 177.245 176.600 0.168 0.000 1.238 76 E CA 1.073 57.608 56.400 0.226 0.000 0.718 76 E CB -1.649 28.334 29.700 0.472 0.000 1.218 76 E HN 0.696 nan 8.360 nan 0.000 0.387 77 G N 1.375 110.246 108.800 0.119 0.000 2.523 77 G HA2 -0.436 3.513 3.960 -0.018 0.000 0.271 77 G HA3 -0.436 3.513 3.960 -0.018 0.000 0.271 77 G C 0.390 175.335 174.900 0.075 0.000 1.146 77 G CA 0.393 45.544 45.100 0.085 0.000 0.961 77 G HN 0.445 nan 8.290 nan 0.000 0.549 78 N N 1.214 119.947 118.700 0.054 0.000 2.370 78 N HA 0.227 4.956 4.740 -0.018 0.000 0.198 78 N C 0.617 176.137 175.510 0.016 0.000 1.156 78 N CA 0.870 53.939 53.050 0.032 0.000 0.839 78 N CB 0.407 38.904 38.487 0.017 0.000 0.989 78 N HN 0.937 nan 8.380 nan 0.000 0.468 79 I N 0.422 121.010 120.570 0.030 0.000 2.389 79 I HA 0.214 4.373 4.170 -0.018 0.000 0.288 79 I C -1.104 174.993 176.117 -0.035 0.000 0.999 79 I CA -0.595 60.677 61.300 -0.046 0.000 1.129 79 I CB 1.405 39.347 38.000 -0.096 0.000 1.288 79 I HN -0.096 nan 8.210 nan 0.000 0.444 80 Q N 6.638 126.400 119.800 -0.064 0.000 2.278 80 Q HA 0.270 4.599 4.340 -0.018 0.000 0.257 80 Q C -1.657 174.309 176.000 -0.057 0.000 0.928 80 Q CA -0.364 55.470 55.803 0.052 0.000 0.932 80 Q CB 1.782 30.570 28.738 0.083 0.000 1.221 80 Q HN 0.543 nan 8.270 nan 0.000 0.434 81 Y N 2.460 122.892 120.300 0.220 0.000 2.454 81 Y HA 0.261 4.801 4.550 -0.018 0.000 0.345 81 Y C 0.267 176.386 175.900 0.365 0.000 0.970 81 Y CA -0.304 57.950 58.100 0.256 0.000 1.204 81 Y CB 0.661 39.309 38.460 0.313 0.000 1.122 81 Y HN 0.346 nan 8.280 nan 0.000 0.514 82 L N 4.751 126.187 121.223 0.354 0.000 2.265 82 L HA 0.300 4.630 4.340 -0.018 0.000 0.288 82 L C -0.841 176.225 176.870 0.328 0.000 1.058 82 L CA -0.371 54.704 54.840 0.393 0.000 0.809 82 L CB 0.411 42.639 42.059 0.282 0.000 1.179 82 L HN 0.479 nan 8.230 nan 0.000 0.429 83 F N 5.005 125.009 119.950 0.090 0.000 2.361 83 F HA 0.520 5.036 4.527 -0.018 0.000 0.364 83 F C 0.031 175.906 175.800 0.124 0.000 1.120 83 F CA -0.242 57.772 58.000 0.023 0.000 1.102 83 F CB 0.826 39.749 39.000 -0.128 0.000 1.183 83 F HN 0.209 nan 8.300 nan 0.000 0.476 84 L N 1.963 123.338 121.223 0.253 0.000 2.371 84 L HA 0.407 4.737 4.340 -0.018 0.000 0.262 84 L C -0.074 176.963 176.870 0.278 0.000 1.006 84 L CA -1.179 53.751 54.840 0.149 0.000 0.818 84 L CB 2.158 44.322 42.059 0.175 0.000 1.354 84 L HN 0.404 nan 8.230 nan 0.000 0.415 85 E N 1.107 121.355 120.200 0.081 0.000 2.465 85 E HA -0.070 4.269 4.350 -0.018 0.000 0.260 85 E C -1.558 175.204 176.600 0.271 0.000 0.980 85 E CA -0.070 56.479 56.400 0.248 0.000 0.927 85 E CB 0.584 30.340 29.700 0.092 0.000 0.934 85 E HN 0.376 nan 8.360 nan 0.000 0.459 86 Y N 4.550 124.948 120.300 0.164 0.000 2.308 86 Y HA 0.302 4.842 4.550 -0.018 0.000 0.329 86 Y C -0.846 175.102 175.900 0.079 0.000 1.111 86 Y CA -1.130 57.027 58.100 0.095 0.000 1.179 86 Y CB 0.751 39.257 38.460 0.076 0.000 1.201 86 Y HN 0.518 nan 8.280 nan 0.000 0.483 87 C N 4.709 123.558 119.300 -0.750 0.000 2.369 87 C HA 0.329 4.778 4.460 -0.018 0.000 0.322 87 C C 1.296 175.646 174.990 -1.065 0.000 1.258 87 C CA -0.134 58.487 59.018 -0.661 0.000 1.487 87 C CB 0.698 28.269 27.740 -0.282 0.000 2.165 87 C HN 0.962 nan 8.230 nan 0.000 0.483 88 S N 1.972 117.263 115.700 -0.682 0.000 2.425 88 S HA -0.010 4.450 4.470 -0.018 0.000 0.225 88 S C 1.822 176.340 174.600 -0.138 0.000 1.024 88 S CA 1.161 59.157 58.200 -0.338 0.000 0.951 88 S CB -0.508 62.662 63.200 -0.050 0.000 0.796 88 S HN 1.021 nan 8.310 nan 0.000 0.498 89 G N 1.425 110.151 108.800 -0.123 0.000 2.479 89 G HA2 0.344 4.293 3.960 -0.018 0.000 0.220 89 G HA3 0.344 4.293 3.960 -0.018 0.000 0.220 89 G C 1.028 175.901 174.900 -0.045 0.000 1.115 89 G CA 0.431 45.501 45.100 -0.051 0.000 0.757 89 G HN 1.332 nan 8.290 nan 0.000 0.560 90 G N -0.442 108.311 108.800 -0.079 0.000 2.615 90 G HA2 -0.185 3.765 3.960 -0.018 0.000 0.218 90 G HA3 -0.185 3.765 3.960 -0.018 0.000 0.218 90 G C -0.356 174.513 174.900 -0.053 0.000 1.339 90 G CA -0.219 44.854 45.100 -0.046 0.000 0.884 90 G HN 0.495 nan 8.290 nan 0.000 0.559 91 E N 0.143 120.328 120.200 -0.025 0.000 2.360 91 E HA 0.291 4.630 4.350 -0.018 0.000 0.269 91 E C 1.511 178.100 176.600 -0.018 0.000 1.022 91 E CA -0.209 56.182 56.400 -0.015 0.000 0.887 91 E CB 1.409 31.123 29.700 0.023 0.000 0.990 91 E HN 0.627 nan 8.360 nan 0.000 0.426 92 L N 4.885 126.044 121.223 -0.107 0.000 2.129 92 L HA -0.209 4.120 4.340 -0.018 0.000 0.212 92 L C 1.738 178.572 176.870 -0.060 0.000 1.087 92 L CA 1.630 56.342 54.840 -0.213 0.000 0.757 92 L CB -0.632 41.233 42.059 -0.324 0.000 0.896 92 L HN 0.740 nan 8.230 nan 0.000 0.434 93 F N 0.673 120.547 119.950 -0.127 0.000 2.115 93 F HA -0.312 4.205 4.527 -0.018 0.000 0.300 93 F C 1.854 177.621 175.800 -0.055 0.000 1.092 93 F CA 2.226 60.181 58.000 -0.075 0.000 1.245 93 F CB -0.281 38.685 39.000 -0.057 0.000 0.995 93 F HN 0.236 nan 8.300 nan 0.000 0.481 94 D N -0.045 120.552 120.400 0.328 0.000 2.336 94 D HA -0.005 4.625 4.640 -0.018 0.000 0.229 94 D C 1.476 177.810 176.300 0.056 0.000 1.061 94 D CA 0.224 54.364 54.000 0.233 0.000 0.875 94 D CB -0.031 40.902 40.800 0.220 0.000 0.904 94 D HN 0.363 nan 8.370 nan 0.000 0.525 95 R N 0.100 120.599 120.500 -0.002 0.000 2.334 95 R HA 0.257 4.586 4.340 -0.018 0.000 0.212 95 R C 0.707 176.999 176.300 -0.013 0.000 0.897 95 R CA -0.153 55.955 56.100 0.014 0.000 1.056 95 R CB 0.752 31.077 30.300 0.041 0.000 1.046 95 R HN 0.192 nan 8.270 nan 0.000 0.513 96 I N 2.127 122.637 120.570 -0.101 0.000 2.301 96 I HA 0.136 4.295 4.170 -0.018 0.000 0.292 96 I C 0.588 176.619 176.117 -0.143 0.000 1.046 96 I CA -0.416 60.805 61.300 -0.132 0.000 1.282 96 I CB 0.850 38.721 38.000 -0.216 0.000 1.409 96 I HN -0.097 nan 8.210 nan 0.000 0.484 97 E N 8.408 128.554 120.200 -0.090 0.000 2.414 97 E HA 0.139 4.479 4.350 -0.018 0.000 0.263 97 E C -2.266 174.268 176.600 -0.111 0.000 1.000 97 E CA -1.595 54.757 56.400 -0.081 0.000 0.914 97 E CB 0.764 30.433 29.700 -0.052 0.000 0.948 97 E HN 0.263 nan 8.360 nan 0.000 0.444 98 P HA 0.035 nan 4.420 nan 0.000 0.271 98 P C -0.476 176.765 177.300 -0.099 0.000 1.220 98 P CA 0.494 63.526 63.100 -0.113 0.000 0.768 98 P CB 0.617 32.264 31.700 -0.087 0.000 0.848 99 D N 2.021 122.351 120.400 -0.118 0.000 2.837 99 D HA -0.181 4.449 4.640 -0.018 0.000 0.195 99 D C 0.558 176.796 176.300 -0.104 0.000 1.033 99 D CA 1.359 55.292 54.000 -0.110 0.000 1.021 99 D CB -0.925 39.826 40.800 -0.082 0.000 1.101 99 D HN 0.160 nan 8.370 nan 0.000 0.431 100 I N -1.741 118.770 120.570 -0.099 0.000 3.345 100 I HA 0.452 4.611 4.170 -0.018 0.000 0.258 100 I C 2.346 178.407 176.117 -0.092 0.000 1.134 100 I CA 1.674 62.924 61.300 -0.083 0.000 1.457 100 I CB -0.731 37.233 38.000 -0.060 0.000 1.425 100 I HN 0.384 nan 8.210 nan 0.000 0.461 101 G N 2.659 111.402 108.800 -0.096 0.000 2.754 101 G HA2 -0.189 3.761 3.960 -0.018 0.000 0.241 101 G HA3 -0.189 3.761 3.960 -0.018 0.000 0.241 101 G C -0.089 174.783 174.900 -0.047 0.000 1.281 101 G CA 0.266 45.311 45.100 -0.091 0.000 0.971 101 G HN 0.454 nan 8.290 nan 0.000 0.569 102 M N -2.199 117.386 119.600 -0.025 0.000 3.084 102 M HA 0.658 5.128 4.480 -0.018 0.000 0.273 102 M C -3.255 173.049 176.300 0.007 0.000 1.242 102 M CA -1.624 53.680 55.300 0.007 0.000 0.819 102 M CB 1.233 33.867 32.600 0.057 0.000 1.625 102 M HN 0.324 nan 8.290 nan 0.000 0.493 103 P HA 0.124 nan 4.420 nan 0.000 0.265 103 P C 0.035 177.346 177.300 0.019 0.000 1.222 103 P CA 0.370 63.472 63.100 0.003 0.000 0.767 103 P CB 0.633 32.326 31.700 -0.012 0.000 0.801 104 E N 5.549 125.778 120.200 0.048 0.000 2.200 104 E HA -0.264 4.075 4.350 -0.018 0.000 0.211 104 E C -0.831 175.840 176.600 0.120 0.000 1.048 104 E CA 2.181 58.657 56.400 0.127 0.000 0.851 104 E CB -0.928 28.876 29.700 0.173 0.000 0.747 104 E HN 0.428 nan 8.360 nan 0.000 0.462 105 P HA -0.105 nan 4.420 nan 0.000 0.214 105 P C 0.410 177.636 177.300 -0.122 0.000 1.162 105 P CA 1.896 64.958 63.100 -0.063 0.000 0.879 105 P CB -0.030 31.629 31.700 -0.068 0.000 0.786 106 D N -0.492 119.821 120.400 -0.144 0.000 2.133 106 D HA -0.181 4.448 4.640 -0.018 0.000 0.195 106 D C 2.036 178.153 176.300 -0.305 0.000 0.997 106 D CA 1.733 55.543 54.000 -0.316 0.000 0.840 106 D CB -0.696 39.968 40.800 -0.226 0.000 0.947 106 D HN 0.067 nan 8.370 nan 0.000 0.452 107 A N 0.388 123.195 122.820 -0.022 0.000 1.898 107 A HA -0.247 4.063 4.320 -0.018 0.000 0.216 107 A C 2.102 179.804 177.584 0.197 0.000 1.181 107 A CA 1.522 53.651 52.037 0.153 0.000 0.620 107 A CB -0.628 18.466 19.000 0.156 0.000 0.819 107 A HN 0.227 nan 8.150 nan 0.000 0.442 108 Q N -0.398 119.465 119.800 0.105 0.000 2.079 108 Q HA -0.213 4.116 4.340 -0.018 0.000 0.200 108 Q C 2.340 178.179 176.000 -0.268 0.000 0.974 108 Q CA 1.589 57.300 55.803 -0.154 0.000 0.840 108 Q CB -0.181 28.184 28.738 -0.620 0.000 0.898 108 Q HN 0.694 nan 8.270 nan 0.000 0.430 109 R N -0.278 120.121 120.500 -0.168 0.000 2.088 109 R HA -0.170 4.159 4.340 -0.018 0.000 0.232 109 R C 2.205 178.537 176.300 0.054 0.000 1.136 109 R CA 2.036 58.087 56.100 -0.081 0.000 0.926 109 R CB -0.659 29.496 30.300 -0.242 0.000 0.837 109 R HN 0.314 nan 8.270 nan 0.000 0.429 110 F N -0.340 119.655 119.950 0.075 0.000 2.184 110 F HA -0.277 4.239 4.527 -0.018 0.000 0.301 110 F C 2.223 178.100 175.800 0.128 0.000 1.076 110 F CA 0.701 58.754 58.000 0.089 0.000 1.295 110 F CB -0.271 38.778 39.000 0.083 0.000 1.026 110 F HN 0.187 nan 8.300 nan 0.000 0.494 111 F N 0.342 120.397 119.950 0.175 0.000 2.163 111 F HA -0.122 4.394 4.527 -0.018 0.000 0.297 111 F C 2.362 178.262 175.800 0.166 0.000 1.094 111 F CA 1.546 59.631 58.000 0.143 0.000 1.290 111 F CB -0.821 38.275 39.000 0.160 0.000 1.017 111 F HN -0.069 nan 8.300 nan 0.000 0.483 112 H N -0.233 118.937 119.070 0.166 0.000 2.265 112 H HA -0.213 4.332 4.556 -0.018 0.000 0.295 112 H C 2.216 177.577 175.328 0.054 0.000 1.084 112 H CA 1.971 58.063 56.048 0.074 0.000 1.261 112 H CB -0.302 29.420 29.762 -0.067 0.000 1.360 112 H HN 0.334 nan 8.280 nan 0.000 0.487 113 Q N -0.000 119.926 119.800 0.210 0.000 2.234 113 Q HA -0.148 4.181 4.340 -0.018 0.000 0.206 113 Q C 2.274 178.324 176.000 0.084 0.000 0.980 113 Q CA 0.994 56.891 55.803 0.157 0.000 0.869 113 Q CB -0.101 28.743 28.738 0.177 0.000 0.912 113 Q HN 0.355 nan 8.270 nan 0.000 0.436 114 L N 0.167 121.400 121.223 0.017 0.000 2.023 114 L HA -0.128 4.201 4.340 -0.018 0.000 0.205 114 L C 2.161 178.946 176.870 -0.143 0.000 1.073 114 L CA 1.540 56.329 54.840 -0.084 0.000 0.745 114 L CB -0.404 41.572 42.059 -0.138 0.000 0.900 114 L HN 0.132 nan 8.230 nan 0.000 0.435 115 M N -0.219 119.250 119.600 -0.218 0.000 2.106 115 M HA -0.212 4.257 4.480 -0.018 0.000 0.259 115 M C 2.411 178.690 176.300 -0.034 0.000 1.068 115 M CA 1.856 57.066 55.300 -0.150 0.000 1.100 115 M CB -1.860 30.693 32.600 -0.079 0.000 1.351 115 M HN 0.457 nan 8.290 nan 0.000 0.404 116 A N 0.390 123.234 122.820 0.041 0.000 1.852 116 A HA -0.166 4.144 4.320 -0.018 0.000 0.217 116 A C 2.442 179.981 177.584 -0.074 0.000 1.215 116 A CA 2.659 54.736 52.037 0.067 0.000 0.641 116 A CB -1.682 17.422 19.000 0.174 0.000 0.838 116 A HN 0.522 nan 8.150 nan 0.000 0.450 117 G N -1.363 107.386 108.800 -0.085 0.000 2.432 117 G HA2 -0.037 3.913 3.960 -0.018 0.000 0.219 117 G HA3 -0.037 3.913 3.960 -0.018 0.000 0.219 117 G C 1.439 176.286 174.900 -0.089 0.000 1.135 117 G CA 1.229 46.238 45.100 -0.152 0.000 0.767 117 G HN 0.389 nan 8.290 nan 0.000 0.550 118 V N 0.398 120.230 119.914 -0.138 0.000 2.548 118 V HA -0.109 4.000 4.120 -0.018 0.000 0.249 118 V C 2.944 178.829 176.094 -0.348 0.000 1.055 118 V CA 1.054 63.184 62.300 -0.284 0.000 1.065 118 V CB 0.010 31.669 31.823 -0.274 0.000 0.681 118 V HN 0.240 nan 8.190 nan 0.000 0.462 119 V N -0.478 119.362 119.914 -0.123 0.000 2.343 119 V HA -0.290 3.819 4.120 -0.018 0.000 0.247 119 V C 2.241 178.344 176.094 0.016 0.000 1.051 119 V CA 2.494 64.796 62.300 0.004 0.000 1.036 119 V CB -0.767 31.083 31.823 0.044 0.000 0.654 119 V HN 0.682 nan 8.190 nan 0.000 0.451 120 Y N 0.696 120.903 120.300 -0.156 0.000 2.114 120 Y HA -0.213 4.326 4.550 -0.018 0.000 0.284 120 Y C 2.188 178.056 175.900 -0.053 0.000 1.143 120 Y CA 1.672 59.676 58.100 -0.161 0.000 1.135 120 Y CB -0.429 37.751 38.460 -0.468 0.000 0.980 120 Y HN 0.134 nan 8.280 nan 0.000 0.499 121 L N -0.652 120.372 121.223 -0.331 0.000 2.017 121 L HA -0.280 4.049 4.340 -0.018 0.000 0.208 121 L C 2.500 179.344 176.870 -0.044 0.000 1.073 121 L CA 2.044 56.719 54.840 -0.274 0.000 0.745 121 L CB -1.126 40.942 42.059 0.015 0.000 0.894 121 L HN 0.367 nan 8.230 nan 0.000 0.432 122 H N -0.456 118.653 119.070 0.066 0.000 2.390 122 H HA -0.151 4.394 4.556 -0.018 0.000 0.298 122 H C 2.275 177.644 175.328 0.068 0.000 1.106 122 H CA 0.452 56.636 56.048 0.226 0.000 1.297 122 H CB -0.206 29.677 29.762 0.202 0.000 1.375 122 H HN 0.441 nan 8.280 nan 0.000 0.509 123 G N 2.015 110.855 108.800 0.066 0.000 2.672 123 G HA2 -0.305 3.644 3.960 -0.018 0.000 0.218 123 G HA3 -0.305 3.644 3.960 -0.018 0.000 0.218 123 G C 1.408 176.243 174.900 -0.109 0.000 1.238 123 G CA 1.434 46.514 45.100 -0.035 0.000 0.791 123 G HN 0.588 nan 8.290 nan 0.000 0.606 124 I N -1.468 118.955 120.570 -0.245 0.000 3.688 124 I HA 0.486 4.646 4.170 -0.018 0.000 0.307 124 I C 1.367 177.356 176.117 -0.213 0.000 1.287 124 I CA 0.341 61.508 61.300 -0.222 0.000 1.192 124 I CB -0.626 37.212 38.000 -0.270 0.000 1.043 124 I HN 0.375 nan 8.210 nan 0.000 0.442 125 G N 1.910 110.564 108.800 -0.243 0.000 2.179 125 G HA2 -0.260 3.689 3.960 -0.018 0.000 0.257 125 G HA3 -0.260 3.689 3.960 -0.018 0.000 0.257 125 G C -0.005 174.523 174.900 -0.619 0.000 1.010 125 G CA 0.393 45.101 45.100 -0.653 0.000 0.736 125 G HN 0.576 nan 8.290 nan 0.000 0.513 126 I N -0.145 120.429 120.570 0.006 0.000 2.562 126 I HA 0.619 4.778 4.170 -0.018 0.000 0.301 126 I C 0.313 176.816 176.117 0.643 0.000 1.003 126 I CA -0.737 60.729 61.300 0.277 0.000 1.127 126 I CB 2.329 40.415 38.000 0.145 0.000 1.304 126 I HN 0.103 nan 8.210 nan 0.000 0.446 127 T N 2.664 117.555 114.554 0.562 0.000 2.841 127 T HA 0.237 4.577 4.350 -0.018 0.000 0.283 127 T C 0.615 175.487 174.700 0.286 0.000 1.000 127 T CA -0.364 61.986 62.100 0.417 0.000 0.977 127 T CB 0.949 69.975 68.868 0.264 0.000 0.979 127 T HN 0.652 nan 8.240 nan 0.000 0.446 128 H N 4.530 123.670 119.070 0.118 0.000 2.343 128 H HA 0.148 4.693 4.556 -0.018 0.000 0.303 128 H C 1.140 176.431 175.328 -0.061 0.000 1.068 128 H CA 1.740 57.755 56.048 -0.055 0.000 1.359 128 H CB 0.208 29.844 29.762 -0.210 0.000 1.402 128 H HN 0.816 nan 8.280 nan 0.000 0.515 129 R N -0.318 120.270 120.500 0.146 0.000 3.840 129 R HA -0.162 4.168 4.340 -0.018 0.000 0.464 129 R C -0.666 175.676 176.300 0.070 0.000 0.986 129 R CA 1.094 57.241 56.100 0.077 0.000 1.305 129 R CB -1.688 28.630 30.300 0.030 0.000 1.950 129 R HN 0.366 nan 8.270 nan 0.000 0.526 130 D N 0.463 120.990 120.400 0.210 0.000 3.256 130 D HA 0.247 4.876 4.640 -0.018 0.000 0.332 130 D C -0.384 175.974 176.300 0.096 0.000 1.327 130 D CA -0.279 53.795 54.000 0.123 0.000 0.735 130 D CB 0.202 41.010 40.800 0.012 0.000 1.280 130 D HN 0.168 nan 8.370 nan 0.000 0.572 131 I N 2.393 122.939 120.570 -0.040 0.000 2.517 131 I HA 0.156 4.315 4.170 -0.018 0.000 0.285 131 I C 0.577 176.426 176.117 -0.447 0.000 1.106 131 I CA 0.437 61.562 61.300 -0.292 0.000 1.402 131 I CB 0.242 38.111 38.000 -0.219 0.000 1.399 131 I HN 0.122 nan 8.210 nan 0.000 0.535 132 K N 5.488 125.578 120.400 -0.516 0.000 2.615 132 K HA 0.428 4.738 4.320 -0.018 0.000 0.291 132 K C -2.939 173.447 176.600 -0.358 0.000 1.017 132 K CA -1.426 54.380 56.287 -0.803 0.000 0.882 132 K CB 1.300 33.115 32.500 -1.143 0.000 1.522 132 K HN -0.094 nan 8.250 nan 0.000 0.412 133 P HA -0.124 nan 4.420 nan 0.000 0.218 133 P C 0.222 177.561 177.300 0.064 0.000 1.149 133 P CA 1.293 64.378 63.100 -0.024 0.000 0.817 133 P CB 0.121 31.851 31.700 0.050 0.000 0.785 134 E N -1.227 119.030 120.200 0.096 0.000 2.333 134 E HA -0.125 4.215 4.350 -0.018 0.000 0.198 134 E C 1.483 178.037 176.600 -0.076 0.000 1.007 134 E CA 0.773 57.162 56.400 -0.019 0.000 0.845 134 E CB -0.684 28.970 29.700 -0.076 0.000 0.766 134 E HN 0.195 nan 8.360 nan 0.000 0.507 135 N N -0.550 118.088 118.700 -0.103 0.000 2.197 135 N HA 0.133 4.862 4.740 -0.018 0.000 0.201 135 N C -0.741 174.679 175.510 -0.150 0.000 1.148 135 N CA 0.065 53.041 53.050 -0.122 0.000 0.883 135 N CB 0.689 39.091 38.487 -0.141 0.000 1.012 135 N HN 0.094 nan 8.380 nan 0.000 0.507 136 L N 1.953 123.087 121.223 -0.149 0.000 2.265 136 L HA 0.455 4.785 4.340 -0.018 0.000 0.289 136 L C -0.196 176.593 176.870 -0.135 0.000 1.033 136 L CA -0.381 54.366 54.840 -0.155 0.000 0.814 136 L CB 1.382 43.334 42.059 -0.179 0.000 1.203 136 L HN -0.218 nan 8.230 nan 0.000 0.423 137 L N 4.213 125.371 121.223 -0.108 0.000 2.365 137 L HA 0.655 4.985 4.340 -0.018 0.000 0.267 137 L C -0.495 176.307 176.870 -0.114 0.000 1.033 137 L CA -0.858 53.921 54.840 -0.100 0.000 0.802 137 L CB 1.668 43.685 42.059 -0.070 0.000 1.267 137 L HN 0.442 nan 8.230 nan 0.000 0.457 138 L N 0.523 121.679 121.223 -0.112 0.000 2.409 138 L HA 0.362 4.691 4.340 -0.018 0.000 0.272 138 L C -0.834 175.985 176.870 -0.085 0.000 0.980 138 L CA -0.906 53.886 54.840 -0.081 0.000 0.826 138 L CB 1.927 43.939 42.059 -0.079 0.000 1.268 138 L HN 0.620 nan 8.230 nan 0.000 0.407 139 D N 1.135 121.502 120.400 -0.055 0.000 2.425 139 D HA 0.045 4.674 4.640 -0.018 0.000 0.274 139 D C 1.054 177.333 176.300 -0.035 0.000 1.242 139 D CA -0.396 53.558 54.000 -0.076 0.000 1.060 139 D CB 0.485 41.262 40.800 -0.038 0.000 1.112 139 D HN 0.571 nan 8.370 nan 0.000 0.561 140 E N 0.127 120.315 120.200 -0.021 0.000 2.110 140 E HA -0.248 4.092 4.350 -0.018 0.000 0.193 140 E C 1.118 177.733 176.600 0.025 0.000 0.988 140 E CA 1.082 57.487 56.400 0.008 0.000 0.804 140 E CB -0.495 29.218 29.700 0.023 0.000 0.745 140 E HN 0.498 nan 8.360 nan 0.000 0.458 141 R N 1.253 121.770 120.500 0.028 0.000 2.721 141 R HA 0.072 4.401 4.340 -0.018 0.000 0.296 141 R C -0.437 175.901 176.300 0.063 0.000 1.174 141 R CA 0.097 56.220 56.100 0.037 0.000 1.129 141 R CB -0.035 30.282 30.300 0.028 0.000 1.316 141 R HN 0.054 nan 8.270 nan 0.000 0.571 142 D N 1.069 121.520 120.400 0.085 0.000 2.811 142 D HA -0.175 4.454 4.640 -0.018 0.000 0.231 142 D C -0.818 175.619 176.300 0.227 0.000 1.157 142 D CA 0.978 55.083 54.000 0.175 0.000 0.716 142 D CB -0.752 40.174 40.800 0.209 0.000 1.077 142 D HN 0.379 nan 8.370 nan 0.000 0.428 143 N N 0.858 119.633 118.700 0.125 0.000 2.419 143 N HA 0.255 4.985 4.740 -0.018 0.000 0.264 143 N C 0.269 175.833 175.510 0.090 0.000 1.031 143 N CA -0.498 52.624 53.050 0.119 0.000 0.951 143 N CB 1.565 40.090 38.487 0.063 0.000 1.101 143 N HN 0.180 nan 8.380 nan 0.000 0.488 144 L N 3.213 124.510 121.223 0.123 0.000 2.455 144 L HA 0.084 4.413 4.340 -0.018 0.000 0.272 144 L C -0.133 176.758 176.870 0.034 0.000 1.174 144 L CA 0.655 55.516 54.840 0.036 0.000 0.869 144 L CB 0.175 42.270 42.059 0.060 0.000 1.130 144 L HN 0.299 nan 8.230 nan 0.000 0.474 145 K N 7.045 127.445 120.400 -0.000 0.000 2.578 145 K HA 0.393 4.702 4.320 -0.018 0.000 0.250 145 K C -1.002 175.610 176.600 0.020 0.000 0.955 145 K CA -0.587 55.720 56.287 0.033 0.000 0.825 145 K CB 1.684 34.203 32.500 0.032 0.000 1.151 145 K HN 0.537 nan 8.250 nan 0.000 0.432 146 I N 2.607 123.208 120.570 0.052 0.000 2.533 146 I HA -0.034 4.126 4.170 -0.018 0.000 0.284 146 I C 0.838 177.037 176.117 0.137 0.000 1.109 146 I CA 0.412 61.714 61.300 0.004 0.000 1.412 146 I CB 0.526 38.535 38.000 0.015 0.000 1.396 146 I HN 0.607 nan 8.210 nan 0.000 0.543 147 S N 4.325 120.045 115.700 0.033 0.000 2.599 147 S HA 0.572 5.032 4.470 -0.018 0.000 0.294 147 S C -0.764 173.877 174.600 0.068 0.000 1.094 147 S CA -0.764 57.520 58.200 0.141 0.000 0.931 147 S CB 2.200 65.447 63.200 0.080 0.000 1.093 147 S HN 0.734 nan 8.310 nan 0.000 0.488 148 D N -0.235 120.257 120.400 0.153 0.000 7.496 148 D HA -0.150 4.480 4.640 -0.018 0.000 0.252 148 D C -1.103 175.057 176.300 -0.234 0.000 2.088 148 D CA 0.450 54.473 54.000 0.038 0.000 1.915 148 D CB -0.871 39.903 40.800 -0.044 0.000 0.793 148 D HN 0.573 nan 8.370 nan 0.000 0.499 149 F N 0.794 120.689 119.950 -0.092 0.000 2.772 149 F HA 0.336 4.853 4.527 -0.018 0.000 0.316 149 F C 2.138 177.850 175.800 -0.146 0.000 1.114 149 F CA 0.103 58.003 58.000 -0.167 0.000 1.191 149 F CB 0.796 39.742 39.000 -0.090 0.000 1.065 149 F HN 0.411 nan 8.300 nan 0.000 0.534 150 G N 0.233 109.034 108.800 0.002 0.000 2.564 150 G HA2 -0.181 3.768 3.960 -0.018 0.000 0.216 150 G HA3 -0.181 3.768 3.960 -0.018 0.000 0.216 150 G C 1.418 176.297 174.900 -0.036 0.000 1.124 150 G CA 0.805 45.904 45.100 -0.001 0.000 0.764 150 G HN 0.434 nan 8.290 nan 0.000 0.550 151 L N -0.867 120.282 121.223 -0.123 0.000 2.749 151 L HA 0.493 4.822 4.340 -0.018 0.000 0.242 151 L C 1.564 178.367 176.870 -0.111 0.000 1.103 151 L CA 0.052 54.816 54.840 -0.127 0.000 0.906 151 L CB 0.165 42.107 42.059 -0.195 0.000 1.228 151 L HN 0.205 nan 8.230 nan 0.000 0.517 152 A N 0.190 122.932 122.820 -0.130 0.000 2.445 152 A HA 0.424 4.733 4.320 -0.018 0.000 0.242 152 A C 0.090 177.726 177.584 0.088 0.000 1.075 152 A CA 0.505 52.549 52.037 0.011 0.000 0.777 152 A CB 0.575 19.709 19.000 0.224 0.000 1.013 152 A HN 0.212 nan 8.150 nan 0.000 0.493 153 T N 0.258 114.890 114.554 0.130 0.000 2.864 153 T HA 0.461 4.800 4.350 -0.018 0.000 0.299 153 T C -0.911 173.884 174.700 0.158 0.000 1.166 153 T CA -0.448 61.718 62.100 0.111 0.000 1.007 153 T CB 1.080 69.999 68.868 0.086 0.000 1.219 153 T HN 0.661 nan 8.240 nan 0.000 0.506 154 V N 5.180 125.147 119.914 0.088 0.000 2.479 154 V HA 0.257 4.367 4.120 -0.018 0.000 0.281 154 V C 0.773 176.937 176.094 0.115 0.000 1.031 154 V CA 0.362 62.696 62.300 0.057 0.000 1.038 154 V CB 0.045 31.861 31.823 -0.010 0.000 0.981 154 V HN 0.857 nan 8.190 nan 0.000 0.478 155 F N 3.323 123.310 119.950 0.060 0.000 2.711 155 F HA 0.496 5.013 4.527 -0.016 0.000 0.296 155 F C 0.776 176.609 175.800 0.055 0.000 1.096 155 F CA -0.307 57.721 58.000 0.046 0.000 1.280 155 F CB 0.242 39.274 39.000 0.054 0.000 1.060 155 F HN 0.308 nan 8.300 nan 0.000 0.608 156 R N 0.241 120.337 120.500 -0.674 0.000 2.670 156 R HA 0.487 4.816 4.340 -0.018 0.000 0.289 156 R C -2.339 173.887 176.300 -0.124 0.000 0.965 156 R CA -0.762 55.136 56.100 -0.336 0.000 0.899 156 R CB 1.958 31.984 30.300 -0.457 0.000 1.173 156 R HN 0.294 nan 8.270 nan 0.000 0.456 157 Y N 3.721 123.925 120.300 -0.160 0.000 2.333 157 Y HA 0.139 4.678 4.550 -0.018 0.000 0.319 157 Y C -1.002 174.854 175.900 -0.073 0.000 1.200 157 Y CA -0.726 57.305 58.100 -0.115 0.000 1.084 157 Y CB 1.259 39.664 38.460 -0.092 0.000 1.268 157 Y HN 0.884 nan 8.280 nan 0.000 0.422 158 N N 5.291 123.820 118.700 -0.286 0.000 2.756 158 N HA -0.325 4.405 4.740 -0.018 0.000 0.248 158 N C 0.582 176.053 175.510 -0.065 0.000 1.062 158 N CA 1.615 54.572 53.050 -0.154 0.000 0.696 158 N CB -1.142 37.326 38.487 -0.033 0.000 0.946 158 N HN 1.070 nan 8.380 nan 0.000 0.548 159 N N -1.576 117.076 118.700 -0.081 0.000 2.927 159 N HA -0.345 4.384 4.740 -0.018 0.000 0.215 159 N C 0.137 175.643 175.510 -0.006 0.000 0.868 159 N CA 1.699 54.724 53.050 -0.042 0.000 1.075 159 N CB -0.425 38.045 38.487 -0.029 0.000 0.989 159 N HN 0.619 nan 8.380 nan 0.000 0.609 160 R N 2.147 122.654 120.500 0.011 0.000 2.308 160 R HA 0.236 4.565 4.340 -0.018 0.000 0.305 160 R C -0.305 176.028 176.300 0.055 0.000 1.053 160 R CA -0.252 55.872 56.100 0.039 0.000 0.957 160 R CB 1.022 31.347 30.300 0.043 0.000 1.022 160 R HN 0.266 nan 8.270 nan 0.000 0.461 161 E N 3.154 123.407 120.200 0.089 0.000 2.319 161 E HA 0.207 4.546 4.350 -0.018 0.000 0.268 161 E C -0.841 175.825 176.600 0.111 0.000 1.050 161 E CA -0.681 55.808 56.400 0.149 0.000 0.878 161 E CB 0.851 30.696 29.700 0.243 0.000 1.066 161 E HN 0.502 nan 8.360 nan 0.000 0.406 162 R N 2.613 123.194 120.500 0.136 0.000 2.514 162 R HA 0.388 4.718 4.340 -0.018 0.000 0.301 162 R C -0.763 175.544 176.300 0.012 0.000 0.962 162 R CA -0.620 55.512 56.100 0.053 0.000 0.882 162 R CB 1.192 31.518 30.300 0.042 0.000 1.143 162 R HN 0.427 nan 8.270 nan 0.000 0.452 163 L N 4.368 125.524 121.223 -0.112 0.000 2.367 163 L HA 0.293 4.622 4.340 -0.018 0.000 0.275 163 L C 0.052 176.756 176.870 -0.276 0.000 1.129 163 L CA -0.392 54.300 54.840 -0.245 0.000 0.839 163 L CB 0.170 42.039 42.059 -0.317 0.000 1.133 163 L HN 0.357 nan 8.230 nan 0.000 0.453 164 L N 3.224 124.220 121.223 -0.379 0.000 2.456 164 L HA 0.288 4.617 4.340 -0.018 0.000 0.257 164 L C 1.102 177.386 176.870 -0.977 0.000 1.162 164 L CA -0.178 54.383 54.840 -0.464 0.000 0.808 164 L CB 0.477 42.429 42.059 -0.178 0.000 1.136 164 L HN 0.825 nan 8.230 nan 0.000 0.466 165 N N -0.331 117.997 118.700 -0.620 0.000 2.008 165 N HA -0.004 4.725 4.740 -0.018 0.000 0.228 165 N C 0.141 175.589 175.510 -0.103 0.000 1.375 165 N CA -0.458 52.275 53.050 -0.529 0.000 0.856 165 N CB 0.734 39.045 38.487 -0.293 0.000 1.096 165 N HN 0.460 nan 8.380 nan 0.000 0.489 166 K N 1.893 122.284 120.400 -0.014 0.000 2.412 166 K HA 0.164 4.473 4.320 -0.018 0.000 0.281 166 K C -0.252 176.469 176.600 0.203 0.000 1.027 166 K CA -0.036 56.299 56.287 0.081 0.000 0.989 166 K CB 0.749 33.280 32.500 0.051 0.000 0.935 166 K HN 0.085 nan 8.250 nan 0.000 0.475 167 M N 5.611 125.293 119.600 0.136 0.000 2.120 167 M HA 0.244 4.713 4.480 -0.018 0.000 0.354 167 M C -0.671 175.665 176.300 0.060 0.000 1.287 167 M CA -0.627 54.735 55.300 0.104 0.000 1.103 167 M CB 0.347 32.983 32.600 0.059 0.000 1.623 167 M HN 0.842 nan 8.290 nan 0.000 0.471 168 C N 0.591 119.917 119.300 0.044 0.000 3.306 168 C HA 0.999 5.448 4.460 -0.018 0.000 0.335 168 C C 0.306 175.305 174.990 0.015 0.000 1.382 168 C CA 0.093 59.128 59.018 0.028 0.000 1.254 168 C CB 1.001 28.761 27.740 0.033 0.000 1.555 168 C HN 1.128 nan 8.230 nan 0.000 0.463 169 G N 0.651 109.459 108.800 0.013 0.000 2.460 169 G HA2 0.415 4.364 3.960 -0.018 0.000 0.208 169 G HA3 0.415 4.364 3.960 -0.018 0.000 0.208 169 G C -0.458 174.473 174.900 0.051 0.000 1.185 169 G CA 0.398 45.514 45.100 0.027 0.000 1.262 169 G HN 1.970 nan 8.290 nan 0.000 0.522 170 T N 1.157 115.770 114.554 0.098 0.000 3.578 170 T HA 0.465 4.804 4.350 -0.018 0.000 0.343 170 T C 1.371 176.151 174.700 0.133 0.000 1.126 170 T CA -0.089 62.093 62.100 0.136 0.000 1.092 170 T CB 1.439 70.454 68.868 0.244 0.000 1.160 170 T HN 0.668 nan 8.240 nan 0.000 0.469 171 L N 2.508 123.771 121.223 0.066 0.000 1.991 171 L HA -0.146 4.183 4.340 -0.018 0.000 0.221 171 L C -0.671 176.229 176.870 0.049 0.000 1.079 171 L CA 1.960 56.822 54.840 0.036 0.000 0.778 171 L CB -1.524 40.547 42.059 0.020 0.000 0.893 171 L HN 0.455 nan 8.230 nan 0.000 0.437 172 P HA -0.161 nan 4.420 nan 0.000 0.222 172 P C 0.952 178.149 177.300 -0.171 0.000 1.147 172 P CA 1.521 64.539 63.100 -0.137 0.000 0.790 172 P CB -0.013 31.465 31.700 -0.371 0.000 0.780 173 Y N -1.997 118.372 120.300 0.115 0.000 2.479 173 Y HA 0.108 4.647 4.550 -0.018 0.000 0.283 173 Y C 1.385 177.398 175.900 0.188 0.000 1.109 173 Y CA -0.284 57.909 58.100 0.155 0.000 1.239 173 Y CB -0.326 38.187 38.460 0.089 0.000 1.108 173 Y HN -0.317 nan 8.280 nan 0.000 0.548 174 V N 1.880 121.913 119.914 0.198 0.000 2.694 174 V HA 0.248 4.357 4.120 -0.018 0.000 0.306 174 V C 0.444 176.396 176.094 -0.237 0.000 1.054 174 V CA -0.586 61.711 62.300 -0.005 0.000 1.161 174 V CB 0.158 31.943 31.823 -0.064 0.000 0.916 174 V HN 0.246 nan 8.190 nan 0.000 0.490 175 A N 8.558 131.080 122.820 -0.498 0.000 2.296 175 A HA 0.573 4.882 4.320 -0.018 0.000 0.264 175 A C -1.131 175.930 177.584 -0.872 0.000 1.097 175 A CA -0.593 50.761 52.037 -1.139 0.000 0.811 175 A CB 0.004 18.506 19.000 -0.831 0.000 1.072 175 A HN 0.780 nan 8.150 nan 0.000 0.495 176 P HA -0.202 nan 4.420 nan 0.000 0.215 176 P C 1.046 178.093 177.300 -0.421 0.000 1.157 176 P CA 1.666 64.372 63.100 -0.657 0.000 0.863 176 P CB -0.111 31.249 31.700 -0.566 0.000 0.787 177 E N 0.074 120.056 120.200 -0.363 0.000 2.401 177 E HA -0.144 4.195 4.350 -0.018 0.000 0.199 177 E C 1.863 178.298 176.600 -0.274 0.000 1.023 177 E CA 0.630 56.897 56.400 -0.222 0.000 0.859 177 E CB -1.042 28.582 29.700 -0.126 0.000 0.780 177 E HN 0.183 nan 8.360 nan 0.000 0.523 178 L N 0.509 121.447 121.223 -0.474 0.000 2.362 178 L HA 0.030 4.360 4.340 -0.018 0.000 0.219 178 L C 2.043 178.795 176.870 -0.197 0.000 1.134 178 L CA 0.962 55.512 54.840 -0.483 0.000 0.807 178 L CB -0.306 41.447 42.059 -0.510 0.000 0.927 178 L HN 0.239 nan 8.230 nan 0.000 0.447 179 L N -1.056 120.048 121.223 -0.200 0.000 2.731 179 L HA 0.028 4.357 4.340 -0.018 0.000 0.240 179 L C 1.613 178.425 176.870 -0.097 0.000 1.120 179 L CA 0.134 54.889 54.840 -0.142 0.000 0.913 179 L CB 0.109 42.051 42.059 -0.195 0.000 1.213 179 L HN 0.234 nan 8.230 nan 0.000 0.515 180 K N -1.598 118.753 120.400 -0.082 0.000 2.554 180 K HA 0.273 4.582 4.320 -0.018 0.000 0.211 180 K C 0.160 176.758 176.600 -0.004 0.000 1.226 180 K CA -0.486 55.772 56.287 -0.048 0.000 1.025 180 K CB 0.977 33.437 32.500 -0.066 0.000 1.021 180 K HN -0.088 nan 8.250 nan 0.000 0.600 181 R N 1.384 121.906 120.500 0.037 0.000 2.686 181 R HA 0.314 4.643 4.340 -0.018 0.000 0.286 181 R C 0.234 176.607 176.300 0.122 0.000 0.969 181 R CA -0.639 55.514 56.100 0.089 0.000 0.898 181 R CB 1.692 32.077 30.300 0.142 0.000 1.183 181 R HN 0.069 nan 8.270 nan 0.000 0.456 182 R N 0.948 121.478 120.500 0.050 0.000 2.062 182 R HA -0.006 4.324 4.340 -0.018 0.000 0.229 182 R C -0.252 175.999 176.300 -0.081 0.000 1.128 182 R CA 1.504 57.604 56.100 0.000 0.000 0.960 182 R CB 0.514 30.798 30.300 -0.027 0.000 0.855 182 R HN 0.578 nan 8.270 nan 0.000 0.432 183 E N -1.132 119.001 120.200 -0.112 0.000 2.343 183 E HA 0.348 4.688 4.350 -0.018 0.000 0.270 183 E C -1.485 174.994 176.600 -0.202 0.000 0.895 183 E CA -0.845 55.352 56.400 -0.338 0.000 0.767 183 E CB 2.025 31.561 29.700 -0.273 0.000 1.248 183 E HN 0.067 nan 8.360 nan 0.000 0.440 184 F N -2.103 117.781 119.950 -0.110 0.000 2.668 184 F HA 0.406 4.922 4.527 -0.019 0.000 0.309 184 F C -0.555 175.150 175.800 -0.159 0.000 1.117 184 F CA -1.199 56.739 58.000 -0.103 0.000 0.951 184 F CB 0.679 39.647 39.000 -0.053 0.000 1.323 184 F HN 0.297 nan 8.300 nan 0.000 0.451 185 H N 1.220 120.404 119.070 0.189 0.000 2.764 185 H HA 0.400 4.944 4.556 -0.019 0.000 0.341 185 H C 0.733 176.094 175.328 0.056 0.000 1.072 185 H CA 0.621 56.708 56.048 0.065 0.000 1.444 185 H CB 1.948 31.715 29.762 0.008 0.000 1.458 185 H HN 0.956 nan 8.280 nan 0.000 0.572 186 A N 3.709 126.515 122.820 -0.023 0.000 1.969 186 A HA -0.135 4.174 4.320 -0.018 0.000 0.218 186 A C 2.104 179.515 177.584 -0.288 0.000 1.169 186 A CA 1.250 53.186 52.037 -0.168 0.000 0.635 186 A CB -0.134 18.592 19.000 -0.457 0.000 0.810 186 A HN 0.785 nan 8.150 nan 0.000 0.445 187 E N -0.545 119.378 120.200 -0.462 0.000 2.072 187 E HA -0.100 4.239 4.350 -0.018 0.000 0.190 187 E C -0.688 175.838 176.600 -0.124 0.000 0.982 187 E CA 1.088 57.180 56.400 -0.513 0.000 0.803 187 E CB -0.727 28.594 29.700 -0.631 0.000 0.755 187 E HN 0.458 nan 8.360 nan 0.000 0.453 188 P HA -0.113 nan 4.420 nan 0.000 0.220 188 P C 1.262 178.631 177.300 0.116 0.000 1.148 188 P CA 0.877 64.017 63.100 0.066 0.000 0.803 188 P CB 0.124 31.870 31.700 0.076 0.000 0.782 189 V N -0.005 119.939 119.914 0.051 0.000 2.453 189 V HA -0.169 3.940 4.120 -0.018 0.000 0.247 189 V C 1.952 178.120 176.094 0.125 0.000 1.048 189 V CA 1.870 64.185 62.300 0.025 0.000 1.049 189 V CB -1.037 30.729 31.823 -0.095 0.000 0.672 189 V HN 0.094 nan 8.190 nan 0.000 0.457 190 D N -0.017 120.467 120.400 0.140 0.000 2.183 190 D HA -0.074 4.555 4.640 -0.018 0.000 0.203 190 D C 2.176 178.593 176.300 0.196 0.000 0.969 190 D CA 0.880 54.987 54.000 0.179 0.000 0.842 190 D CB 0.091 41.051 40.800 0.266 0.000 0.957 190 D HN 0.281 nan 8.370 nan 0.000 0.484 191 V N 0.807 120.855 119.914 0.222 0.000 2.307 191 V HA -0.190 3.919 4.120 -0.018 0.000 0.245 191 V C 2.210 178.469 176.094 0.275 0.000 1.045 191 V CA 1.240 63.672 62.300 0.221 0.000 1.024 191 V CB -0.386 31.558 31.823 0.202 0.000 0.651 191 V HN 0.387 nan 8.190 nan 0.000 0.449 192 W N 1.712 123.085 121.300 0.121 0.000 2.333 192 W HA -0.270 4.375 4.660 -0.024 0.000 0.316 192 W C 2.872 179.480 176.519 0.148 0.000 1.215 192 W CA 2.876 60.307 57.345 0.145 0.000 1.278 192 W CB -0.815 28.728 29.460 0.138 0.000 1.154 192 W HN 0.510 nan 8.180 nan 0.000 0.486 193 S N 0.083 116.079 115.700 0.494 0.000 2.387 193 S HA -0.261 4.199 4.470 -0.018 0.000 0.230 193 S C 2.061 176.786 174.600 0.208 0.000 1.035 193 S CA 1.699 60.112 58.200 0.356 0.000 1.014 193 S CB -1.352 61.972 63.200 0.207 0.000 0.836 193 S HN 0.293 nan 8.310 nan 0.000 0.466 194 C N 1.832 121.237 119.300 0.174 0.000 2.446 194 C HA 0.160 4.610 4.460 -0.018 0.000 0.277 194 C C 3.114 178.265 174.990 0.268 0.000 1.275 194 C CA 0.400 59.519 59.018 0.168 0.000 1.727 194 C CB -1.861 25.951 27.740 0.120 0.000 2.010 194 C HN 0.784 nan 8.230 nan 0.000 0.486 195 G N 0.856 109.770 108.800 0.191 0.000 2.446 195 G HA2 -0.167 3.782 3.960 -0.018 0.000 0.217 195 G HA3 -0.167 3.782 3.960 -0.018 0.000 0.217 195 G C 1.401 176.259 174.900 -0.071 0.000 1.168 195 G CA 0.804 45.931 45.100 0.045 0.000 0.771 195 G HN 0.385 nan 8.290 nan 0.000 0.551 196 I N 0.968 121.506 120.570 -0.054 0.000 2.208 196 I HA -0.134 4.026 4.170 -0.018 0.000 0.245 196 I C 2.941 179.057 176.117 -0.002 0.000 1.097 196 I CA 0.810 62.066 61.300 -0.072 0.000 1.363 196 I CB -1.176 36.916 38.000 0.153 0.000 1.051 196 I HN 0.034 nan 8.210 nan 0.000 0.413 197 V N 0.750 120.730 119.914 0.110 0.000 2.594 197 V HA -0.232 3.877 4.120 -0.018 0.000 0.253 197 V C 2.449 178.563 176.094 0.034 0.000 1.069 197 V CA 1.105 63.458 62.300 0.088 0.000 1.082 197 V CB -0.553 31.307 31.823 0.062 0.000 0.680 197 V HN 0.310 nan 8.190 nan 0.000 0.469 198 L N -0.076 121.154 121.223 0.011 0.000 2.056 198 L HA -0.095 4.235 4.340 -0.018 0.000 0.207 198 L C 2.434 179.164 176.870 -0.232 0.000 1.078 198 L CA 2.320 57.077 54.840 -0.138 0.000 0.749 198 L CB -1.136 40.695 42.059 -0.380 0.000 0.901 198 L HN 0.331 nan 8.230 nan 0.000 0.433 199 T N 0.162 114.555 114.554 -0.269 0.000 2.622 199 T HA -0.204 4.135 4.350 -0.018 0.000 0.266 199 T C 1.895 176.396 174.700 -0.332 0.000 1.047 199 T CA 1.676 63.551 62.100 -0.375 0.000 1.159 199 T CB -0.656 67.892 68.868 -0.534 0.000 0.863 199 T HN 0.507 nan 8.240 nan 0.000 0.422 200 A N 1.051 123.715 122.820 -0.260 0.000 1.978 200 A HA -0.029 4.280 4.320 -0.018 0.000 0.220 200 A C 2.307 179.792 177.584 -0.165 0.000 1.170 200 A CA 1.432 53.339 52.037 -0.217 0.000 0.636 200 A CB -0.689 18.230 19.000 -0.135 0.000 0.810 200 A HN 0.470 nan 8.150 nan 0.000 0.448 201 M N -1.190 118.341 119.600 -0.116 0.000 2.394 201 M HA 0.070 4.539 4.480 -0.018 0.000 0.264 201 M C 1.077 177.330 176.300 -0.079 0.000 1.073 201 M CA 1.045 56.313 55.300 -0.053 0.000 1.111 201 M CB -0.051 32.571 32.600 0.036 0.000 1.401 201 M HN 0.358 nan 8.290 nan 0.000 0.448 202 L N -1.733 119.398 121.223 -0.153 0.000 2.766 202 L HA 0.272 4.602 4.340 -0.018 0.000 0.242 202 L C 1.554 178.310 176.870 -0.190 0.000 1.136 202 L CA -0.185 54.556 54.840 -0.165 0.000 0.933 202 L CB 0.097 42.015 42.059 -0.236 0.000 1.241 202 L HN 0.135 nan 8.230 nan 0.000 0.522 203 A N -1.105 121.583 122.820 -0.221 0.000 2.150 203 A HA 0.485 4.794 4.320 -0.018 0.000 0.191 203 A C 1.607 179.058 177.584 -0.222 0.000 1.591 203 A CA 0.659 52.544 52.037 -0.253 0.000 1.142 203 A CB 0.305 19.077 19.000 -0.380 0.000 1.326 203 A HN 0.274 nan 8.150 nan 0.000 0.470 204 G N 0.435 109.107 108.800 -0.213 0.000 2.166 204 G HA2 -0.248 3.701 3.960 -0.018 0.000 0.260 204 G HA3 -0.248 3.701 3.960 -0.018 0.000 0.260 204 G C -0.066 174.705 174.900 -0.214 0.000 0.986 204 G CA 1.240 46.223 45.100 -0.195 0.000 0.683 204 G HN 1.394 nan 8.290 nan 0.000 0.527 205 E N -0.996 119.047 120.200 -0.261 0.000 2.413 205 E HA 0.726 5.066 4.350 -0.018 0.000 0.277 205 E C -0.423 175.961 176.600 -0.361 0.000 0.958 205 E CA -1.410 54.827 56.400 -0.272 0.000 0.779 205 E CB 1.155 30.705 29.700 -0.249 0.000 1.278 205 E HN 0.181 nan 8.360 nan 0.000 0.456 206 L N 2.443 123.454 121.223 -0.353 0.000 2.350 206 L HA 0.334 4.664 4.340 -0.018 0.000 0.275 206 L C -1.351 175.204 176.870 -0.526 0.000 1.099 206 L CA -1.894 52.668 54.840 -0.463 0.000 0.808 206 L CB 1.066 42.869 42.059 -0.426 0.000 1.149 206 L HN 0.647 nan 8.230 nan 0.000 0.442 207 P HA -0.088 nan 4.420 nan 0.000 0.217 207 P C -0.754 176.406 177.300 -0.234 0.000 1.151 207 P CA 1.223 63.866 63.100 -0.761 0.000 0.828 207 P CB 0.162 31.064 31.700 -1.329 0.000 0.788 208 W N -2.068 119.215 121.300 -0.028 0.000 2.926 208 W HA 0.365 5.018 4.660 -0.011 0.000 0.361 208 W C -0.024 176.481 176.519 -0.023 0.000 1.195 208 W CA -0.698 56.666 57.345 0.031 0.000 1.177 208 W CB -0.513 29.042 29.460 0.158 0.000 1.453 208 W HN -0.409 nan 8.180 nan 0.000 0.571 209 D N 0.165 120.771 120.400 0.344 0.000 2.201 209 D HA 0.011 4.640 4.640 -0.018 0.000 0.209 209 D C -0.068 176.342 176.300 0.184 0.000 0.961 209 D CA 1.003 55.102 54.000 0.164 0.000 0.861 209 D CB 0.481 41.340 40.800 0.098 0.000 0.997 209 D HN 0.401 nan 8.370 nan 0.000 0.486 210 Q N -0.483 119.437 119.800 0.199 0.000 2.418 210 Q HA 0.272 4.601 4.340 -0.018 0.000 0.282 210 Q C -2.587 173.282 176.000 -0.219 0.000 1.044 210 Q CA -1.543 54.293 55.803 0.055 0.000 0.813 210 Q CB 2.871 31.579 28.738 -0.050 0.000 1.428 210 Q HN -0.189 nan 8.270 nan 0.000 0.402 211 P HA -0.040 nan 4.420 nan 0.000 0.269 211 P C -0.476 176.058 177.300 -1.276 0.000 1.601 211 P CA 0.350 62.731 63.100 -1.200 0.000 0.831 211 P CB 0.005 31.183 31.700 -0.871 0.000 1.688 212 S N 0.447 115.722 115.700 -0.708 0.000 2.499 212 S HA 0.120 4.579 4.470 -0.018 0.000 0.279 212 S C 1.263 175.718 174.600 -0.242 0.000 1.219 212 S CA -0.597 57.359 58.200 -0.406 0.000 1.062 212 S CB 0.329 63.406 63.200 -0.205 0.000 0.978 212 S HN 0.066 nan 8.310 nan 0.000 0.489 213 D N 3.251 123.601 120.400 -0.083 0.000 2.203 213 D HA -0.146 4.484 4.640 -0.018 0.000 0.199 213 D C 1.676 178.000 176.300 0.041 0.000 0.997 213 D CA 1.301 55.353 54.000 0.087 0.000 0.863 213 D CB -0.240 40.597 40.800 0.061 0.000 0.928 213 D HN 0.616 nan 8.370 nan 0.000 0.458 214 S N -0.274 115.420 115.700 -0.010 0.000 2.528 214 S HA -0.148 4.311 4.470 -0.018 0.000 0.244 214 S C 0.798 175.409 174.600 0.019 0.000 0.982 214 S CA 0.164 58.363 58.200 -0.001 0.000 0.953 214 S CB -0.355 62.833 63.200 -0.021 0.000 0.754 214 S HN 0.282 nan 8.310 nan 0.000 0.529 215 C N 2.301 121.619 119.300 0.030 0.000 2.223 215 C HA 0.462 4.911 4.460 -0.018 0.000 0.324 215 C C 1.555 176.621 174.990 0.127 0.000 1.196 215 C CA -0.866 58.198 59.018 0.076 0.000 1.628 215 C CB 0.056 27.837 27.740 0.069 0.000 2.229 215 C HN 0.675 nan 8.230 nan 0.000 0.486 216 Q N 3.026 122.894 119.800 0.113 0.000 2.124 216 Q HA -0.261 4.068 4.340 -0.018 0.000 0.215 216 Q C 1.631 177.737 176.000 0.177 0.000 1.015 216 Q CA 2.686 58.562 55.803 0.122 0.000 0.890 216 Q CB -0.019 28.783 28.738 0.106 0.000 0.966 216 Q HN 0.894 nan 8.270 nan 0.000 0.412 217 E N -1.267 119.078 120.200 0.241 0.000 2.038 217 E HA -0.200 4.139 4.350 -0.018 0.000 0.195 217 E C 1.770 178.633 176.600 0.440 0.000 1.000 217 E CA 1.570 58.193 56.400 0.371 0.000 0.803 217 E CB -0.630 29.347 29.700 0.461 0.000 0.750 217 E HN 0.546 nan 8.360 nan 0.000 0.448 218 Y N 1.079 121.475 120.300 0.159 0.000 2.207 218 Y HA -0.242 4.297 4.550 -0.018 0.000 0.287 218 Y C 2.242 178.140 175.900 -0.003 0.000 1.156 218 Y CA 1.690 59.684 58.100 -0.176 0.000 1.182 218 Y CB -0.195 37.925 38.460 -0.567 0.000 0.979 218 Y HN -0.043 nan 8.280 nan 0.000 0.521 219 S N 0.020 115.764 115.700 0.073 0.000 2.368 219 S HA -0.169 4.290 4.470 -0.018 0.000 0.224 219 S C 1.546 176.126 174.600 -0.033 0.000 1.029 219 S CA 1.235 59.430 58.200 -0.008 0.000 0.988 219 S CB -0.321 62.908 63.200 0.048 0.000 0.838 219 S HN 0.547 nan 8.310 nan 0.000 0.462 220 D N 0.703 121.136 120.400 0.055 0.000 2.117 220 D HA -0.137 4.492 4.640 -0.018 0.000 0.197 220 D C 1.575 177.855 176.300 -0.034 0.000 0.987 220 D CA 0.753 54.774 54.000 0.034 0.000 0.829 220 D CB -0.368 40.504 40.800 0.119 0.000 0.961 220 D HN 0.544 nan 8.370 nan 0.000 0.460 221 W N 2.974 124.173 121.300 -0.168 0.000 2.335 221 W HA -0.207 4.447 4.660 -0.009 0.000 0.311 221 W C 1.636 177.925 176.519 -0.384 0.000 1.213 221 W CA 1.545 58.659 57.345 -0.384 0.000 1.274 221 W CB 0.062 29.344 29.460 -0.297 0.000 1.148 221 W HN 0.009 nan 8.180 nan 0.000 0.498 222 K N -0.124 120.001 120.400 -0.457 0.000 2.525 222 K HA -0.069 4.240 4.320 -0.018 0.000 0.192 222 K C 1.176 177.570 176.600 -0.342 0.000 1.029 222 K CA 0.875 56.870 56.287 -0.487 0.000 1.029 222 K CB -0.222 32.043 32.500 -0.392 0.000 0.814 222 K HN 0.097 nan 8.250 nan 0.000 0.503 223 E N 1.348 121.380 120.200 -0.280 0.000 2.318 223 E HA -0.009 4.330 4.350 -0.018 0.000 0.193 223 E C 0.155 176.602 176.600 -0.254 0.000 0.998 223 E CA 0.243 56.521 56.400 -0.203 0.000 0.859 223 E CB 0.215 29.842 29.700 -0.121 0.000 0.812 223 E HN 0.214 nan 8.360 nan 0.000 0.492 224 K N -0.135 120.038 120.400 -0.378 0.000 3.456 224 K HA -0.120 4.189 4.320 -0.018 0.000 0.297 224 K C -0.229 176.166 176.600 -0.342 0.000 1.371 224 K CA 0.404 56.463 56.287 -0.380 0.000 0.916 224 K CB -1.674 30.652 32.500 -0.289 0.000 1.413 224 K HN 0.176 nan 8.250 nan 0.000 0.474 225 K N 1.866 122.038 120.400 -0.381 0.000 2.989 225 K HA 0.033 4.343 4.320 -0.018 0.000 0.264 225 K C 0.837 176.977 176.600 -0.767 0.000 1.228 225 K CA 0.713 56.572 56.287 -0.715 0.000 1.186 225 K CB -0.546 31.674 32.500 -0.468 0.000 1.409 225 K HN 0.267 nan 8.250 nan 0.000 0.271 226 T N -2.103 112.161 114.554 -0.483 0.000 3.473 226 T HA 0.021 4.360 4.350 -0.018 0.000 0.247 226 T C 0.915 175.612 174.700 -0.005 0.000 1.010 226 T CA -0.291 61.736 62.100 -0.121 0.000 0.940 226 T CB -0.638 68.215 68.868 -0.026 0.000 1.068 226 T HN 0.428 nan 8.240 nan 0.000 0.604 227 Y N -0.550 119.837 120.300 0.145 0.000 2.458 227 Y HA 0.545 5.084 4.550 -0.019 0.000 0.254 227 Y C 0.586 176.561 175.900 0.126 0.000 1.120 227 Y CA -1.557 56.611 58.100 0.112 0.000 1.282 227 Y CB -0.509 37.992 38.460 0.069 0.000 1.109 227 Y HN 0.151 nan 8.280 nan 0.000 0.526 228 L N 1.411 122.726 121.223 0.154 0.000 2.476 228 L HA 0.169 4.498 4.340 -0.018 0.000 0.255 228 L C 0.208 177.170 176.870 0.154 0.000 1.218 228 L CA -0.603 54.353 54.840 0.193 0.000 0.819 228 L CB 0.174 42.343 42.059 0.182 0.000 1.119 228 L HN 0.138 nan 8.230 nan 0.000 0.485 229 N N 1.560 120.285 118.700 0.042 0.000 2.444 229 N HA 0.121 4.850 4.740 -0.018 0.000 0.255 229 N C -1.666 173.628 175.510 -0.360 0.000 1.255 229 N CA -1.371 51.597 53.050 -0.136 0.000 0.933 229 N CB 0.518 38.926 38.487 -0.133 0.000 1.143 229 N HN 0.384 nan 8.380 nan 0.000 0.453 230 P HA 0.014 nan 4.420 nan 0.000 0.230 230 P C 0.704 177.678 177.300 -0.542 0.000 1.168 230 P CA 0.778 63.458 63.100 -0.699 0.000 0.793 230 P CB 0.017 31.202 31.700 -0.859 0.000 0.851 231 W N 1.591 122.825 121.300 -0.110 0.000 2.336 231 W HA -0.132 4.523 4.660 -0.009 0.000 0.277 231 W C 2.270 178.761 176.519 -0.046 0.000 1.211 231 W CA 0.579 57.877 57.345 -0.077 0.000 1.187 231 W CB -1.286 28.195 29.460 0.033 0.000 1.132 231 W HN -0.044 nan 8.180 nan 0.000 0.562 232 K N 1.916 122.380 120.400 0.106 0.000 2.097 232 K HA -0.181 4.128 4.320 -0.018 0.000 0.206 232 K C 1.562 178.171 176.600 0.014 0.000 1.049 232 K CA 1.430 57.766 56.287 0.081 0.000 0.933 232 K CB -0.295 32.250 32.500 0.074 0.000 0.717 232 K HN 0.203 nan 8.250 nan 0.000 0.442 233 K N 0.429 120.795 120.400 -0.057 0.000 2.288 233 K HA 0.014 4.323 4.320 -0.018 0.000 0.201 233 K C 0.855 177.410 176.600 -0.075 0.000 1.048 233 K CA 0.271 56.512 56.287 -0.077 0.000 0.956 233 K CB 0.196 32.618 32.500 -0.129 0.000 0.746 233 K HN 0.104 nan 8.250 nan 0.000 0.461 234 I N 2.588 123.112 120.570 -0.076 0.000 2.441 234 I HA 0.031 4.190 4.170 -0.018 0.000 0.287 234 I C 0.872 176.958 176.117 -0.052 0.000 1.049 234 I CA -0.707 60.536 61.300 -0.094 0.000 1.381 234 I CB 0.411 38.351 38.000 -0.100 0.000 1.409 234 I HN 0.086 nan 8.210 nan 0.000 0.523 235 D N 3.475 123.830 120.400 -0.075 0.000 2.363 235 D HA -0.008 4.621 4.640 -0.018 0.000 0.240 235 D C 1.160 177.436 176.300 -0.041 0.000 1.236 235 D CA 0.152 54.130 54.000 -0.035 0.000 0.927 235 D CB 1.337 42.130 40.800 -0.011 0.000 1.150 235 D HN 0.617 nan 8.370 nan 0.000 0.458 236 S N 1.389 117.092 115.700 0.005 0.000 2.368 236 S HA -0.126 4.333 4.470 -0.018 0.000 0.224 236 S C 2.058 176.666 174.600 0.012 0.000 1.029 236 S CA 1.130 59.344 58.200 0.024 0.000 0.988 236 S CB -0.500 62.726 63.200 0.044 0.000 0.838 236 S HN 0.568 nan 8.310 nan 0.000 0.462 237 A N 3.858 126.698 122.820 0.035 0.000 1.842 237 A HA -0.009 4.300 4.320 -0.018 0.000 0.217 237 A C 0.514 178.067 177.584 -0.052 0.000 1.206 237 A CA 1.825 53.923 52.037 0.102 0.000 0.630 237 A CB -1.910 17.284 19.000 0.324 0.000 0.839 237 A HN 0.605 nan 8.150 nan 0.000 0.447 238 P HA -0.113 nan 4.420 nan 0.000 0.218 238 P C 1.534 178.574 177.300 -0.434 0.000 1.149 238 P CA 1.003 63.536 63.100 -0.944 0.000 0.817 238 P CB -0.174 30.421 31.700 -1.842 0.000 0.785 239 L N -0.080 120.998 121.223 -0.241 0.000 2.275 239 L HA 0.037 4.366 4.340 -0.018 0.000 0.215 239 L C 2.304 179.202 176.870 0.046 0.000 1.119 239 L CA 1.445 56.249 54.840 -0.060 0.000 0.790 239 L CB -1.462 40.606 42.059 0.016 0.000 0.919 239 L HN -0.102 nan 8.230 nan 0.000 0.443 240 A N -1.087 121.759 122.820 0.044 0.000 2.014 240 A HA -0.088 4.222 4.320 -0.018 0.000 0.218 240 A C 2.126 179.772 177.584 0.104 0.000 1.163 240 A CA 1.445 53.547 52.037 0.107 0.000 0.652 240 A CB -0.600 18.451 19.000 0.085 0.000 0.808 240 A HN 0.444 nan 8.150 nan 0.000 0.449 241 L N -0.517 120.725 121.223 0.032 0.000 2.095 241 L HA 0.107 4.436 4.340 -0.018 0.000 0.204 241 L C 2.081 178.963 176.870 0.019 0.000 1.080 241 L CA 1.414 56.277 54.840 0.038 0.000 0.759 241 L CB -0.384 41.670 42.059 -0.008 0.000 0.914 241 L HN 0.345 nan 8.230 nan 0.000 0.439 242 L N -1.183 120.014 121.223 -0.044 0.000 2.275 242 L HA -0.158 4.171 4.340 -0.018 0.000 0.215 242 L C 2.333 179.288 176.870 0.141 0.000 1.119 242 L CA 0.476 55.288 54.840 -0.048 0.000 0.790 242 L CB -0.809 41.176 42.059 -0.123 0.000 0.919 242 L HN 0.382 nan 8.230 nan 0.000 0.443 243 H N 0.525 119.707 119.070 0.186 0.000 2.521 243 H HA -0.053 4.492 4.556 -0.017 0.000 0.286 243 H C 1.891 177.251 175.328 0.053 0.000 1.034 243 H CA 1.052 57.172 56.048 0.119 0.000 1.278 243 H CB 0.369 30.088 29.762 -0.072 0.000 1.386 243 H HN 0.332 nan 8.280 nan 0.000 0.567 244 K N -0.722 119.783 120.400 0.176 0.000 2.308 244 K HA 0.128 4.437 4.320 -0.018 0.000 0.197 244 K C 2.002 178.669 176.600 0.112 0.000 1.049 244 K CA 0.136 56.494 56.287 0.118 0.000 0.991 244 K CB 0.843 33.402 32.500 0.097 0.000 0.836 244 K HN 0.100 nan 8.250 nan 0.000 0.500 245 I N 1.203 121.824 120.570 0.084 0.000 2.206 245 I HA -0.149 4.011 4.170 -0.018 0.000 0.239 245 I C 1.025 177.115 176.117 -0.045 0.000 1.078 245 I CA 0.809 62.139 61.300 0.051 0.000 1.367 245 I CB 0.003 38.010 38.000 0.013 0.000 1.078 245 I HN 0.001 nan 8.210 nan 0.000 0.413 246 L N 2.816 123.899 121.223 -0.234 0.000 3.053 246 L HA 0.051 4.380 4.340 -0.018 0.000 0.244 246 L C -0.578 176.326 176.870 0.056 0.000 1.430 246 L CA -0.188 54.276 54.840 -0.627 0.000 1.143 246 L CB -0.982 40.721 42.059 -0.594 0.000 1.539 246 L HN 0.029 nan 8.230 nan 0.000 0.442 247 V N 0.510 120.573 119.914 0.248 0.000 2.350 247 V HA 0.032 4.142 4.120 -0.018 0.000 0.276 247 V C 1.300 177.709 176.094 0.526 0.000 1.028 247 V CA -0.392 62.108 62.300 0.334 0.000 0.860 247 V CB 1.657 33.604 31.823 0.206 0.000 0.990 247 V HN 0.510 nan 8.190 nan 0.000 0.453 248 E N 4.829 125.314 120.200 0.474 0.000 2.070 248 E HA -0.248 4.091 4.350 -0.018 0.000 0.197 248 E C 1.192 177.935 176.600 0.238 0.000 1.004 248 E CA 1.529 58.187 56.400 0.431 0.000 0.805 248 E CB 0.009 29.889 29.700 0.300 0.000 0.744 248 E HN 0.814 nan 8.360 nan 0.000 0.451 249 N N 0.774 119.578 118.700 0.174 0.000 2.438 249 N HA -0.005 4.724 4.740 -0.018 0.000 0.267 249 N C -1.781 173.811 175.510 0.136 0.000 1.222 249 N CA -1.071 52.050 53.050 0.118 0.000 0.930 249 N CB 0.976 39.514 38.487 0.085 0.000 1.083 249 N HN 0.072 nan 8.380 nan 0.000 0.476 250 P HA -0.070 nan 4.420 nan 0.000 0.225 250 P C 0.456 177.811 177.300 0.092 0.000 1.148 250 P CA 0.954 64.126 63.100 0.120 0.000 0.779 250 P CB 0.312 32.072 31.700 0.100 0.000 0.780 251 S N -0.664 115.082 115.700 0.076 0.000 2.528 251 S HA 0.205 4.665 4.470 -0.018 0.000 0.219 251 S C 1.872 176.495 174.600 0.039 0.000 0.985 251 S CA 0.646 58.869 58.200 0.039 0.000 0.914 251 S CB -0.184 63.041 63.200 0.040 0.000 0.776 251 S HN 0.205 nan 8.310 nan 0.000 0.526 252 A N 0.956 123.814 122.820 0.063 0.000 2.288 252 A HA 0.330 4.639 4.320 -0.018 0.000 0.216 252 A C 1.013 178.644 177.584 0.078 0.000 1.199 252 A CA -0.281 51.791 52.037 0.059 0.000 0.891 252 A CB 0.039 19.073 19.000 0.056 0.000 0.923 252 A HN 0.317 nan 8.150 nan 0.000 0.500 253 R N -0.281 120.285 120.500 0.110 0.000 2.905 253 R HA 0.211 4.540 4.340 -0.018 0.000 0.273 253 R C -0.006 176.354 176.300 0.099 0.000 1.033 253 R CA -0.066 56.117 56.100 0.139 0.000 1.182 253 R CB 0.133 30.548 30.300 0.192 0.000 1.097 253 R HN 0.343 nan 8.270 nan 0.000 0.504 254 I N 0.811 121.445 120.570 0.107 0.000 2.638 254 I HA 0.093 4.253 4.170 -0.018 0.000 0.286 254 I C -0.124 176.043 176.117 0.083 0.000 1.088 254 I CA 0.383 61.735 61.300 0.086 0.000 1.397 254 I CB 1.204 39.261 38.000 0.095 0.000 1.414 254 I HN 0.737 nan 8.210 nan 0.000 0.566 255 T N 4.678 119.268 114.554 0.059 0.000 2.902 255 T HA 0.417 4.756 4.350 -0.018 0.000 0.283 255 T C 1.429 176.158 174.700 0.049 0.000 1.009 255 T CA -0.654 61.477 62.100 0.051 0.000 1.051 255 T CB 1.133 70.019 68.868 0.030 0.000 0.999 255 T HN 0.544 nan 8.240 nan 0.000 0.474 256 I N 1.431 122.037 120.570 0.060 0.000 2.248 256 I HA -0.086 4.074 4.170 -0.018 0.000 0.248 256 I C -0.738 175.374 176.117 -0.007 0.000 1.107 256 I CA 1.051 62.371 61.300 0.035 0.000 1.373 256 I CB -1.378 36.664 38.000 0.071 0.000 1.055 256 I HN 0.524 nan 8.210 nan 0.000 0.418 257 P HA -0.136 nan 4.420 nan 0.000 0.216 257 P C 0.968 178.262 177.300 -0.010 0.000 1.150 257 P CA 1.450 64.555 63.100 0.007 0.000 0.837 257 P CB -0.004 31.710 31.700 0.024 0.000 0.786 258 D N -1.165 119.234 120.400 -0.001 0.000 2.213 258 D HA 0.020 4.650 4.640 -0.018 0.000 0.205 258 D C 1.991 178.280 176.300 -0.018 0.000 0.961 258 D CA 0.549 54.551 54.000 0.004 0.000 0.853 258 D CB -0.539 40.275 40.800 0.025 0.000 0.967 258 D HN 0.165 nan 8.370 nan 0.000 0.496 259 I N 1.090 121.638 120.570 -0.037 0.000 2.315 259 I HA -0.266 3.893 4.170 -0.018 0.000 0.251 259 I C 1.982 177.875 176.117 -0.374 0.000 1.125 259 I CA 1.146 62.397 61.300 -0.080 0.000 1.392 259 I CB -0.215 37.770 38.000 -0.026 0.000 1.065 259 I HN -0.057 nan 8.210 nan 0.000 0.424 260 K N 0.854 121.020 120.400 -0.390 0.000 2.442 260 K HA -0.074 4.235 4.320 -0.018 0.000 0.198 260 K C 1.082 177.635 176.600 -0.078 0.000 1.042 260 K CA 0.763 56.770 56.287 -0.466 0.000 0.958 260 K CB 0.035 32.441 32.500 -0.157 0.000 0.766 260 K HN 0.347 nan 8.250 nan 0.000 0.474 261 K N 1.245 121.634 120.400 -0.018 0.000 2.514 261 K HA 0.051 4.360 4.320 -0.018 0.000 0.207 261 K C -0.668 175.998 176.600 0.109 0.000 1.035 261 K CA -0.145 56.184 56.287 0.071 0.000 1.113 261 K CB 0.450 32.980 32.500 0.049 0.000 0.846 261 K HN 0.092 nan 8.250 nan 0.000 0.491 262 D N 0.870 121.362 120.400 0.153 0.000 2.302 262 D HA 0.038 4.667 4.640 -0.018 0.000 0.248 262 D C 1.312 177.762 176.300 0.250 0.000 1.094 262 D CA -0.323 53.802 54.000 0.209 0.000 0.897 262 D CB 1.171 42.134 40.800 0.271 0.000 1.200 262 D HN -0.035 nan 8.370 nan 0.000 0.429 263 R N 2.913 123.537 120.500 0.207 0.000 2.112 263 R HA -0.210 4.119 4.340 -0.018 0.000 0.242 263 R C 1.664 178.095 176.300 0.218 0.000 1.137 263 R CA 1.891 58.101 56.100 0.184 0.000 0.944 263 R CB -0.460 29.937 30.300 0.161 0.000 0.857 263 R HN 0.790 nan 8.270 nan 0.000 0.435 264 W N 0.135 121.499 121.300 0.107 0.000 2.418 264 W HA -0.190 4.460 4.660 -0.016 0.000 0.292 264 W C 1.845 178.435 176.519 0.119 0.000 1.213 264 W CA 1.240 58.633 57.345 0.080 0.000 1.283 264 W CB -0.440 29.041 29.460 0.036 0.000 1.119 264 W HN 0.235 nan 8.180 nan 0.000 0.542 265 Y N 1.211 121.582 120.300 0.119 0.000 2.403 265 Y HA -0.158 4.382 4.550 -0.017 0.000 0.291 265 Y C 1.474 177.389 175.900 0.025 0.000 1.143 265 Y CA 1.966 60.070 58.100 0.008 0.000 1.257 265 Y CB -0.334 38.300 38.460 0.289 0.000 0.984 265 Y HN -0.074 nan 8.280 nan 0.000 0.550 266 N N 0.345 119.114 118.700 0.115 0.000 2.200 266 N HA 0.030 4.760 4.740 -0.018 0.000 0.224 266 N C -0.566 174.917 175.510 -0.046 0.000 1.179 266 N CA -0.015 53.065 53.050 0.050 0.000 0.877 266 N CB 0.332 38.906 38.487 0.145 0.000 1.072 266 N HN 0.247 nan 8.380 nan 0.000 0.519 267 K N 2.403 122.721 120.400 -0.136 0.000 2.276 267 K HA 0.280 4.589 4.320 -0.018 0.000 0.283 267 K C -2.659 173.831 176.600 -0.184 0.000 1.044 267 K CA -1.325 54.881 56.287 -0.135 0.000 0.944 267 K CB 0.893 33.315 32.500 -0.131 0.000 1.012 267 K HN -0.219 nan 8.250 nan 0.000 0.472 268 P HA 0.046 nan 4.420 nan 0.000 0.271 268 P C -0.411 176.823 177.300 -0.109 0.000 1.220 268 P CA -0.040 62.996 63.100 -0.106 0.000 0.768 268 P CB 0.741 32.401 31.700 -0.066 0.000 0.848 269 L N 1.209 122.361 121.223 -0.119 0.000 2.463 269 L HA 0.274 4.603 4.340 -0.018 0.000 0.208 269 L C 0.755 177.576 176.870 -0.081 0.000 1.082 269 L CA 0.017 54.796 54.840 -0.100 0.000 0.997 269 L CB 0.017 41.993 42.059 -0.138 0.000 1.953 269 L HN 0.214 nan 8.230 nan 0.000 0.499 270 K N 1.596 121.940 120.400 -0.094 0.000 2.207 270 K HA 0.466 4.775 4.320 -0.018 0.000 0.255 270 K C -0.989 175.568 176.600 -0.072 0.000 0.941 270 K CA -0.511 55.725 56.287 -0.084 0.000 0.825 270 K CB 1.797 34.233 32.500 -0.107 0.000 1.119 270 K HN -0.123 nan 8.250 nan 0.000 0.430 271 K N 1.382 121.745 120.400 -0.060 0.000 2.118 271 K HA 0.386 4.696 4.320 -0.018 0.000 0.254 271 K C 0.177 176.747 176.600 -0.050 0.000 0.961 271 K CA -1.048 55.209 56.287 -0.050 0.000 0.876 271 K CB 1.770 34.246 32.500 -0.039 0.000 1.077 271 K HN 0.767 nan 8.250 nan 0.000 0.440 272 G N 0.319 109.094 108.800 -0.042 0.000 2.525 272 G HA2 0.524 4.474 3.960 -0.018 0.000 0.287 272 G HA3 0.524 4.474 3.960 -0.018 0.000 0.287 272 G C -0.328 174.555 174.900 -0.028 0.000 1.350 272 G CA -0.030 45.048 45.100 -0.037 0.000 1.039 272 G HN 0.838 nan 8.290 nan 0.000 0.513 273 A N 0.000 122.807 122.820 -0.022 0.000 2.254 273 A HA 0.000 4.309 4.320 -0.018 0.000 0.244 273 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 273 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486