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 2b7n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIRTFLERA LKEDLGHGDL FERVLEKDFK ATAFVRAKQE GVFSGEKYAL DATA SEQUENCE ELLEMTGIEC VQTIKDKERF KPKDALMEIR GDFSMLLKVE RTLLNLLQHS DATA SEQUENCE SGIATLTSRF VEALNSHKVR LLDTRKTRPL LRIFEKYSVL NGGASNHRLG DATA SEQUENCE LDDALMLKDT HLRHVKDLKS FLTHARKNLP FTAKIEIECE SFEEAKNAMN DATA SEQUENCE AGADIVMCDN LSVLETKEIA AYRDAHYPFV LLEASGNISL ESINAYAKSG DATA SEQUENCE VDAISVGALI HQATFIDMHM KMA 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 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 E N 3.772 123.936 120.200 -0.059 0.000 2.136 2 E HA -0.187 4.163 4.350 -0.000 0.000 0.202 2 E C 1.248 177.812 176.600 -0.059 0.000 1.019 2 E CA 2.493 58.858 56.400 -0.059 0.000 0.819 2 E CB -0.466 29.186 29.700 -0.080 0.000 0.739 2 E HN 0.851 nan 8.360 nan 0.000 0.458 3 I N -2.572 117.927 120.570 -0.118 0.000 3.976 3 I HA 0.252 4.422 4.170 -0.000 0.000 0.337 3 I C 2.065 178.210 176.117 0.047 0.000 1.359 3 I CA -0.486 60.758 61.300 -0.094 0.000 1.098 3 I CB 0.149 37.884 38.000 -0.442 0.000 1.027 3 I HN -0.195 nan 8.210 nan 0.000 0.394 4 R N 1.413 121.925 120.500 0.020 0.000 2.080 4 R HA -0.110 4.230 4.340 -0.000 0.000 0.236 4 R C 2.133 178.489 176.300 0.093 0.000 1.137 4 R CA 2.407 58.536 56.100 0.048 0.000 0.943 4 R CB -0.734 29.577 30.300 0.017 0.000 0.846 4 R HN 0.379 nan 8.270 nan 0.000 0.431 5 T N 0.976 115.584 114.554 0.091 0.000 2.759 5 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 5 T C 1.369 176.142 174.700 0.123 0.000 1.042 5 T CA 1.397 63.548 62.100 0.085 0.000 1.140 5 T CB -0.328 68.582 68.868 0.071 0.000 0.864 5 T HN 0.227 nan 8.240 nan 0.000 0.455 6 F N 1.686 121.658 119.950 0.037 0.000 2.095 6 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 6 F C 1.858 177.686 175.800 0.047 0.000 1.104 6 F CA 1.144 59.180 58.000 0.060 0.000 1.232 6 F CB -0.271 38.819 39.000 0.151 0.000 0.987 6 F HN -0.000 nan 8.300 nan 0.000 0.475 7 L N 0.520 121.924 121.223 0.302 0.000 2.093 7 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 7 L C 2.326 179.198 176.870 0.004 0.000 1.085 7 L CA 1.705 56.638 54.840 0.155 0.000 0.755 7 L CB -1.651 40.529 42.059 0.202 0.000 0.904 7 L HN 0.296 nan 8.230 nan 0.000 0.435 8 E N -0.302 119.905 120.200 0.012 0.000 2.058 8 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 8 E C 2.322 178.882 176.600 -0.066 0.000 0.997 8 E CA 1.201 57.589 56.400 -0.019 0.000 0.801 8 E CB -0.029 29.668 29.700 -0.004 0.000 0.746 8 E HN 0.409 nan 8.360 nan 0.000 0.450 9 R N 0.226 120.664 120.500 -0.103 0.000 2.092 9 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 9 R C 2.324 178.501 176.300 -0.205 0.000 1.119 9 R CA 0.985 56.997 56.100 -0.148 0.000 0.970 9 R CB -0.213 29.988 30.300 -0.165 0.000 0.864 9 R HN 0.105 nan 8.270 nan 0.000 0.440 10 A N 1.206 123.855 122.820 -0.285 0.000 1.877 10 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 10 A C 2.125 179.615 177.584 -0.158 0.000 1.186 10 A CA 1.045 52.910 52.037 -0.288 0.000 0.620 10 A CB -0.542 18.251 19.000 -0.345 0.000 0.822 10 A HN 0.222 nan 8.150 nan 0.000 0.443 11 L N -0.560 120.598 121.223 -0.108 0.000 1.994 11 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 11 L C 2.704 179.531 176.870 -0.071 0.000 1.071 11 L CA 2.128 56.926 54.840 -0.069 0.000 0.745 11 L CB -0.402 41.632 42.059 -0.042 0.000 0.892 11 L HN 0.540 nan 8.230 nan 0.000 0.431 12 K N 0.431 120.786 120.400 -0.075 0.000 2.089 12 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 12 K C 1.873 178.421 176.600 -0.086 0.000 1.048 12 K CA 2.251 58.494 56.287 -0.073 0.000 0.926 12 K CB -0.161 32.296 32.500 -0.071 0.000 0.714 12 K HN 0.563 nan 8.250 nan 0.000 0.448 13 E N -0.320 119.821 120.200 -0.099 0.000 2.204 13 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 13 E C 1.420 177.967 176.600 -0.087 0.000 0.989 13 E CA 1.583 57.923 56.400 -0.100 0.000 0.824 13 E CB -0.114 29.519 29.700 -0.111 0.000 0.756 13 E HN 0.316 nan 8.360 nan 0.000 0.477 14 D N 0.659 121.013 120.400 -0.076 0.000 2.183 14 D HA 0.001 4.641 4.640 -0.000 0.000 0.205 14 D C 2.083 178.354 176.300 -0.049 0.000 0.962 14 D CA 0.653 54.617 54.000 -0.059 0.000 0.849 14 D CB 0.050 40.820 40.800 -0.050 0.000 0.978 14 D HN 0.225 nan 8.370 nan 0.000 0.488 15 L N -0.407 120.787 121.223 -0.049 0.000 2.240 15 L HA 0.174 4.514 4.340 -0.000 0.000 0.211 15 L C 1.951 178.794 176.870 -0.046 0.000 1.106 15 L CA 0.474 55.293 54.840 -0.034 0.000 0.793 15 L CB -0.912 41.130 42.059 -0.028 0.000 0.927 15 L HN 0.216 nan 8.230 nan 0.000 0.446 16 G N 0.441 109.187 108.800 -0.090 0.000 2.651 16 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.315 16 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.315 16 G C 0.756 175.560 174.900 -0.159 0.000 1.258 16 G CA 0.681 45.675 45.100 -0.178 0.000 1.002 16 G HN 0.368 nan 8.290 nan 0.000 0.551 17 H N 2.164 121.227 119.070 -0.012 0.000 2.491 17 H HA 0.290 4.846 4.556 -0.000 0.000 0.290 17 H C 1.613 176.937 175.328 -0.008 0.000 1.050 17 H CA 1.905 57.947 56.048 -0.009 0.000 1.309 17 H CB -0.243 29.515 29.762 -0.007 0.000 1.392 17 H HN 1.715 nan 8.280 nan 0.000 0.554 18 G N 0.818 109.676 108.800 0.095 0.000 2.306 18 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.340 18 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.340 18 G C -1.597 173.334 174.900 0.052 0.000 1.630 18 G CA -0.653 44.481 45.100 0.056 0.000 0.937 18 G HN 0.173 nan 8.290 nan 0.000 0.693 19 D N 0.743 121.165 120.400 0.036 0.000 2.487 19 D HA 0.176 4.816 4.640 -0.000 0.000 0.243 19 D C 1.769 178.108 176.300 0.064 0.000 1.154 19 D CA -0.002 54.028 54.000 0.049 0.000 0.876 19 D CB 0.606 41.435 40.800 0.048 0.000 1.161 19 D HN 0.303 nan 8.370 nan 0.000 0.478 20 L N 3.612 124.886 121.223 0.084 0.000 2.179 20 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 20 L C 1.935 178.876 176.870 0.119 0.000 1.096 20 L CA 0.238 55.130 54.840 0.086 0.000 0.779 20 L CB -0.407 41.704 42.059 0.086 0.000 0.922 20 L HN 0.535 nan 8.230 nan 0.000 0.443 21 F N 2.071 122.020 119.950 -0.002 0.000 2.095 21 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 21 F C 2.525 178.332 175.800 0.012 0.000 1.104 21 F CA 1.993 59.995 58.000 0.004 0.000 1.232 21 F CB -0.308 38.681 39.000 -0.018 0.000 0.987 21 F HN 0.259 nan 8.300 nan 0.000 0.475 22 E N -0.061 120.076 120.200 -0.105 0.000 2.331 22 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 22 E C 2.035 178.535 176.600 -0.167 0.000 1.008 22 E CA 1.098 57.386 56.400 -0.187 0.000 0.843 22 E CB -0.502 29.161 29.700 -0.060 0.000 0.761 22 E HN 0.466 nan 8.360 nan 0.000 0.507 23 R N 0.568 121.000 120.500 -0.114 0.000 2.153 23 R HA -0.026 4.314 4.340 -0.000 0.000 0.218 23 R C 2.234 178.471 176.300 -0.104 0.000 1.072 23 R CA 1.317 57.371 56.100 -0.077 0.000 0.990 23 R CB 0.167 30.450 30.300 -0.029 0.000 0.889 23 R HN 0.307 nan 8.270 nan 0.000 0.452 24 V N -2.426 117.383 119.914 -0.174 0.000 3.605 24 V HA 0.222 4.342 4.120 -0.000 0.000 0.284 24 V C 0.798 176.742 176.094 -0.250 0.000 1.386 24 V CA -0.240 61.967 62.300 -0.155 0.000 1.053 24 V CB -0.062 31.724 31.823 -0.061 0.000 0.857 24 V HN 0.090 nan 8.190 nan 0.000 0.436 25 L N 2.158 123.094 121.223 -0.479 0.000 2.654 25 L HA 0.081 4.421 4.340 -0.000 0.000 0.271 25 L C 1.589 178.376 176.870 -0.140 0.000 1.169 25 L CA 0.559 55.143 54.840 -0.427 0.000 0.947 25 L CB 0.722 42.493 42.059 -0.480 0.000 1.232 25 L HN 0.442 nan 8.230 nan 0.000 0.486 26 E N 3.763 123.934 120.200 -0.048 0.000 2.085 26 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 26 E C -0.177 176.434 176.600 0.019 0.000 0.994 26 E CA 1.322 57.718 56.400 -0.006 0.000 0.801 26 E CB 0.175 29.885 29.700 0.016 0.000 0.743 26 E HN 0.532 nan 8.360 nan 0.000 0.453 27 K N 0.675 121.116 120.400 0.068 0.000 2.553 27 K HA 0.197 4.517 4.320 -0.000 0.000 0.250 27 K C -1.486 175.246 176.600 0.220 0.000 0.953 27 K CA -0.609 55.743 56.287 0.108 0.000 0.800 27 K CB 2.211 34.768 32.500 0.095 0.000 1.243 27 K HN -0.138 nan 8.250 nan 0.000 0.435 28 D N 1.988 122.482 120.400 0.156 0.000 2.329 28 D HA 0.544 5.184 4.640 -0.000 0.000 0.246 28 D C -0.812 175.626 176.300 0.230 0.000 1.111 28 D CA 0.075 54.149 54.000 0.124 0.000 0.941 28 D CB 0.623 41.441 40.800 0.028 0.000 1.169 28 D HN 0.325 nan 8.370 nan 0.000 0.441 29 F N -1.751 118.246 119.950 0.079 0.000 2.741 29 F HA 0.453 4.980 4.527 -0.000 0.000 0.311 29 F C -0.675 175.169 175.800 0.073 0.000 1.149 29 F CA -1.268 56.756 58.000 0.039 0.000 0.930 29 F CB 0.788 39.776 39.000 -0.021 0.000 1.312 29 F HN -0.052 nan 8.300 nan 0.000 0.450 30 K N 1.254 121.772 120.400 0.197 0.000 2.237 30 K HA 0.786 5.106 4.320 -0.000 0.000 0.270 30 K C -0.681 176.046 176.600 0.210 0.000 1.015 30 K CA -0.309 56.045 56.287 0.112 0.000 0.949 30 K CB 1.419 33.976 32.500 0.095 0.000 0.976 30 K HN 0.913 nan 8.250 nan 0.000 0.472 31 A N 1.576 124.470 122.820 0.123 0.000 2.612 31 A HA 0.502 4.822 4.320 -0.000 0.000 0.293 31 A C -1.081 176.552 177.584 0.081 0.000 1.075 31 A CA -0.715 51.429 52.037 0.180 0.000 0.680 31 A CB 1.795 20.968 19.000 0.289 0.000 1.279 31 A HN 0.535 nan 8.150 nan 0.000 0.411 32 T N 0.864 115.454 114.554 0.060 0.000 2.859 32 T HA 0.762 5.112 4.350 -0.000 0.000 0.281 32 T C -0.060 174.585 174.700 -0.091 0.000 1.005 32 T CA 0.349 62.406 62.100 -0.072 0.000 1.025 32 T CB 1.524 70.326 68.868 -0.111 0.000 0.977 32 T HN 1.612 nan 8.240 nan 0.000 0.458 33 A N 2.254 124.928 122.820 -0.242 0.000 2.515 33 A HA 0.900 5.220 4.320 -0.000 0.000 0.296 33 A C -1.718 175.637 177.584 -0.382 0.000 1.094 33 A CA -0.732 51.210 52.037 -0.157 0.000 0.718 33 A CB 1.169 20.140 19.000 -0.048 0.000 1.307 33 A HN 0.695 nan 8.150 nan 0.000 0.408 34 F N 0.375 120.319 119.950 -0.011 0.000 2.540 34 F HA 0.516 5.043 4.527 -0.000 0.000 0.317 34 F C -0.010 175.772 175.800 -0.029 0.000 1.104 34 F CA -0.727 57.261 58.000 -0.019 0.000 0.913 34 F CB 2.439 41.425 39.000 -0.023 0.000 1.170 34 F HN 0.267 nan 8.300 nan 0.000 0.450 35 V N 4.522 124.531 119.914 0.159 0.000 2.368 35 V HA 0.457 4.577 4.120 -0.000 0.000 0.266 35 V C -0.060 176.102 176.094 0.114 0.000 1.045 35 V CA -0.572 61.795 62.300 0.112 0.000 0.899 35 V CB 0.783 32.661 31.823 0.091 0.000 1.006 35 V HN 0.667 nan 8.190 nan 0.000 0.470 36 R N 3.162 123.760 120.500 0.163 0.000 2.711 36 R HA 0.794 5.134 4.340 -0.000 0.000 0.284 36 R C -0.242 176.141 176.300 0.138 0.000 0.968 36 R CA -0.597 55.600 56.100 0.162 0.000 0.924 36 R CB 2.093 32.542 30.300 0.248 0.000 1.162 36 R HN 0.739 nan 8.270 nan 0.000 0.465 37 A N 1.729 124.550 122.820 0.002 0.000 2.354 37 A HA 0.260 4.580 4.320 -0.000 0.000 0.269 37 A C 0.072 177.675 177.584 0.032 0.000 1.109 37 A CA -0.311 51.712 52.037 -0.023 0.000 0.800 37 A CB 0.461 19.428 19.000 -0.056 0.000 1.045 37 A HN 0.814 nan 8.150 nan 0.000 0.489 38 K N 0.080 120.487 120.400 0.012 0.000 2.469 38 K HA 0.204 4.524 4.320 -0.000 0.000 0.204 38 K C -0.051 176.578 176.600 0.047 0.000 1.047 38 K CA 0.150 56.412 56.287 -0.042 0.000 1.072 38 K CB 0.712 33.106 32.500 -0.178 0.000 0.863 38 K HN 0.798 nan 8.250 nan 0.000 0.530 39 Q N 1.384 121.270 119.800 0.143 0.000 2.527 39 Q HA 0.081 4.421 4.340 -0.000 0.000 0.280 39 Q C -1.686 174.465 176.000 0.252 0.000 0.977 39 Q CA -0.703 55.194 55.803 0.156 0.000 0.837 39 Q CB 1.826 30.648 28.738 0.139 0.000 1.454 39 Q HN 0.248 nan 8.270 nan 0.000 0.387 40 E N 0.838 121.097 120.200 0.099 0.000 2.349 40 E HA 0.765 5.115 4.350 -0.000 0.000 0.262 40 E C 0.036 176.450 176.600 -0.309 0.000 1.088 40 E CA -0.107 56.255 56.400 -0.064 0.000 0.899 40 E CB 1.381 31.032 29.700 -0.081 0.000 1.044 40 E HN 0.786 nan 8.360 nan 0.000 0.420 41 G N -0.204 108.062 108.800 -0.890 0.000 2.317 41 G HA2 0.303 4.263 3.960 -0.000 0.000 0.293 41 G HA3 0.303 4.263 3.960 -0.000 0.000 0.293 41 G C -1.585 172.683 174.900 -1.053 0.000 1.287 41 G CA -0.341 44.276 45.100 -0.806 0.000 0.850 41 G HN 0.898 nan 8.290 nan 0.000 0.515 42 V N -0.058 119.592 119.914 -0.439 0.000 2.459 42 V HA 0.795 4.915 4.120 -0.000 0.000 0.295 42 V C -0.676 175.556 176.094 0.230 0.000 1.029 42 V CA -1.025 61.196 62.300 -0.131 0.000 0.874 42 V CB 1.119 32.896 31.823 -0.076 0.000 0.985 42 V HN 0.996 nan 8.190 nan 0.000 0.438 43 F N 5.558 125.675 119.950 0.277 0.000 2.495 43 F HA 0.638 5.165 4.527 -0.000 0.000 0.365 43 F C 0.523 176.370 175.800 0.078 0.000 1.090 43 F CA 0.933 59.110 58.000 0.295 0.000 1.235 43 F CB 1.131 40.287 39.000 0.260 0.000 1.119 43 F HN 0.723 nan 8.300 nan 0.000 0.562 44 S N 2.955 118.336 115.700 -0.533 0.000 2.533 44 S HA 0.592 5.062 4.470 -0.000 0.000 0.271 44 S C 0.026 174.285 174.600 -0.568 0.000 1.143 44 S CA 0.071 57.973 58.200 -0.497 0.000 0.891 44 S CB 1.271 64.215 63.200 -0.427 0.000 1.105 44 S HN 1.406 nan 8.310 nan 0.000 0.468 45 G N 3.202 111.884 108.800 -0.198 0.000 2.260 45 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.179 45 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.179 45 G C 0.728 175.698 174.900 0.116 0.000 1.002 45 G CA 0.630 45.740 45.100 0.016 0.000 0.677 45 G HN 0.744 nan 8.290 nan 0.000 0.486 46 E N 0.908 121.155 120.200 0.079 0.000 2.065 46 E HA -0.283 4.067 4.350 -0.000 0.000 0.201 46 E C 2.158 178.865 176.600 0.178 0.000 1.016 46 E CA 1.870 58.411 56.400 0.236 0.000 0.818 46 E CB -0.243 29.656 29.700 0.332 0.000 0.749 46 E HN 0.544 nan 8.360 nan 0.000 0.453 47 K N -0.737 119.751 120.400 0.146 0.000 2.074 47 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 47 K C 2.056 178.569 176.600 -0.145 0.000 1.048 47 K CA 1.905 58.153 56.287 -0.065 0.000 0.926 47 K CB -0.253 32.084 32.500 -0.272 0.000 0.713 47 K HN 0.246 nan 8.250 nan 0.000 0.444 48 Y N 0.128 120.367 120.300 -0.102 0.000 2.220 48 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 48 Y C 2.402 178.343 175.900 0.068 0.000 1.129 48 Y CA 1.048 59.147 58.100 -0.001 0.000 1.161 48 Y CB -0.514 38.018 38.460 0.119 0.000 0.997 48 Y HN 0.174 nan 8.280 nan 0.000 0.522 49 A N 0.382 123.343 122.820 0.236 0.000 1.883 49 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 49 A C 2.240 179.894 177.584 0.117 0.000 1.186 49 A CA 1.751 53.893 52.037 0.174 0.000 0.624 49 A CB -1.166 17.944 19.000 0.182 0.000 0.822 49 A HN 0.460 nan 8.150 nan 0.000 0.444 50 L N -0.953 120.327 121.223 0.095 0.000 2.042 50 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 50 L C 2.702 179.589 176.870 0.029 0.000 1.076 50 L CA 1.815 56.688 54.840 0.055 0.000 0.749 50 L CB -0.524 41.562 42.059 0.044 0.000 0.893 50 L HN 0.478 nan 8.230 nan 0.000 0.432 51 E N 0.621 120.827 120.200 0.011 0.000 2.150 51 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 51 E C 1.952 178.570 176.600 0.031 0.000 0.985 51 E CA 1.052 57.448 56.400 -0.005 0.000 0.814 51 E CB -0.206 29.458 29.700 -0.060 0.000 0.752 51 E HN 0.275 nan 8.360 nan 0.000 0.466 52 L N 0.013 121.276 121.223 0.067 0.000 2.027 52 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 52 L C 2.098 178.994 176.870 0.042 0.000 1.074 52 L CA 1.600 56.483 54.840 0.072 0.000 0.745 52 L CB -0.546 41.575 42.059 0.104 0.000 0.898 52 L HN 0.246 nan 8.230 nan 0.000 0.433 53 L N -0.539 120.709 121.223 0.040 0.000 2.017 53 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 53 L C 2.614 179.492 176.870 0.013 0.000 1.073 53 L CA 1.837 56.691 54.840 0.023 0.000 0.745 53 L CB -0.761 41.312 42.059 0.024 0.000 0.894 53 L HN 0.419 nan 8.230 nan 0.000 0.432 54 E N 0.335 120.543 120.200 0.013 0.000 2.085 54 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 54 E C 2.333 178.936 176.600 0.005 0.000 0.994 54 E CA 1.353 57.757 56.400 0.006 0.000 0.801 54 E CB -0.035 29.667 29.700 0.003 0.000 0.743 54 E HN 0.417 nan 8.360 nan 0.000 0.453 55 M N 0.003 119.609 119.600 0.009 0.000 2.213 55 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 55 M C 2.067 178.369 176.300 0.005 0.000 1.062 55 M CA 1.803 57.108 55.300 0.008 0.000 1.105 55 M CB -0.004 32.605 32.600 0.016 0.000 1.385 55 M HN 0.172 nan 8.290 nan 0.000 0.417 56 T N -3.305 111.252 114.554 0.004 0.000 3.122 56 T HA 0.377 4.727 4.350 -0.000 0.000 0.250 56 T C 1.214 175.911 174.700 -0.006 0.000 1.067 56 T CA 0.294 62.392 62.100 -0.002 0.000 0.966 56 T CB 0.025 68.891 68.868 -0.004 0.000 1.002 56 T HN 0.583 nan 8.240 nan 0.000 0.542 57 G N 1.579 110.377 108.800 -0.003 0.000 2.198 57 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.257 57 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.257 57 G C -0.108 174.788 174.900 -0.008 0.000 1.042 57 G CA 0.039 45.136 45.100 -0.005 0.000 0.791 57 G HN 0.674 nan 8.290 nan 0.000 0.502 58 I N 0.186 120.752 120.570 -0.008 0.000 2.412 58 I HA 0.371 4.541 4.170 -0.000 0.000 0.296 58 I C 0.551 176.661 176.117 -0.011 0.000 0.987 58 I CA -0.815 60.477 61.300 -0.013 0.000 1.180 58 I CB 1.735 39.725 38.000 -0.016 0.000 1.340 58 I HN 0.276 nan 8.210 nan 0.000 0.455 59 E N 5.351 125.542 120.200 -0.017 0.000 2.283 59 E HA 0.159 4.509 4.350 -0.000 0.000 0.278 59 E C -1.224 175.362 176.600 -0.023 0.000 1.027 59 E CA -0.603 55.788 56.400 -0.016 0.000 0.843 59 E CB 1.521 31.212 29.700 -0.016 0.000 1.062 59 E HN 0.679 nan 8.360 nan 0.000 0.401 60 C N 6.348 125.640 119.300 -0.013 0.000 2.200 60 C HA 0.297 4.757 4.460 -0.000 0.000 0.328 60 C C 1.289 176.269 174.990 -0.018 0.000 1.148 60 C CA -0.589 58.421 59.018 -0.013 0.000 1.624 60 C CB -0.899 26.847 27.740 0.009 0.000 2.167 60 C HN 0.783 nan 8.230 nan 0.000 0.484 61 V N 5.008 124.899 119.914 -0.038 0.000 2.346 61 V HA 0.014 4.134 4.120 -0.000 0.000 0.244 61 V C 0.988 177.075 176.094 -0.013 0.000 1.037 61 V CA 1.563 63.846 62.300 -0.030 0.000 1.029 61 V CB -0.631 31.160 31.823 -0.053 0.000 0.663 61 V HN 0.853 nan 8.190 nan 0.000 0.454 62 Q N -1.382 118.408 119.800 -0.017 0.000 2.377 62 Q HA 0.607 4.947 4.340 -0.000 0.000 0.279 62 Q C -0.972 175.023 176.000 -0.009 0.000 1.049 62 Q CA -0.172 55.631 55.803 0.000 0.000 0.825 62 Q CB 2.835 31.588 28.738 0.024 0.000 1.401 62 Q HN 0.279 nan 8.270 nan 0.000 0.404 63 T N 0.792 115.334 114.554 -0.019 0.000 3.159 63 T HA 0.479 4.829 4.350 -0.000 0.000 0.343 63 T C -0.954 173.683 174.700 -0.106 0.000 1.364 63 T CA -0.640 61.425 62.100 -0.059 0.000 1.102 63 T CB 0.765 69.639 68.868 0.010 0.000 1.263 63 T HN 0.586 nan 8.240 nan 0.000 0.477 64 I N 1.562 121.970 120.570 -0.271 0.000 3.138 64 I HA 0.602 4.772 4.170 -0.000 0.000 0.288 64 I C 0.019 176.041 176.117 -0.159 0.000 1.148 64 I CA -0.895 60.251 61.300 -0.257 0.000 1.315 64 I CB 0.550 38.317 38.000 -0.388 0.000 1.426 64 I HN 0.319 nan 8.210 nan 0.000 0.615 65 K N 1.692 122.093 120.400 0.001 0.000 2.139 65 K HA 0.348 4.668 4.320 -0.000 0.000 0.243 65 K C -0.811 175.983 176.600 0.323 0.000 0.983 65 K CA -0.778 55.605 56.287 0.159 0.000 0.890 65 K CB 0.494 33.054 32.500 0.099 0.000 1.090 65 K HN 0.535 nan 8.250 nan 0.000 0.445 66 D N 1.599 122.187 120.400 0.314 0.000 2.472 66 D HA -0.009 4.631 4.640 -0.000 0.000 0.237 66 D C 0.519 176.901 176.300 0.136 0.000 1.141 66 D CA 0.735 54.871 54.000 0.227 0.000 0.875 66 D CB 0.459 41.309 40.800 0.082 0.000 1.192 66 D HN 0.458 nan 8.370 nan 0.000 0.450 67 K N -0.543 119.916 120.400 0.099 0.000 3.615 67 K HA -0.237 4.083 4.320 -0.000 0.000 0.269 67 K C 0.384 177.033 176.600 0.082 0.000 1.107 67 K CA 1.032 57.347 56.287 0.047 0.000 1.059 67 K CB -0.884 31.621 32.500 0.009 0.000 1.317 67 K HN 0.578 nan 8.250 nan 0.000 0.494 68 E N 1.884 122.172 120.200 0.148 0.000 2.360 68 E HA 0.143 4.493 4.350 -0.000 0.000 0.269 68 E C -0.389 176.302 176.600 0.151 0.000 1.022 68 E CA -0.346 56.128 56.400 0.124 0.000 0.887 68 E CB 0.642 30.407 29.700 0.107 0.000 0.990 68 E HN 0.017 nan 8.360 nan 0.000 0.426 69 R N 2.365 122.901 120.500 0.061 0.000 2.531 69 R HA 0.395 4.735 4.340 -0.000 0.000 0.273 69 R C -0.853 175.484 176.300 0.063 0.000 1.070 69 R CA -0.041 56.039 56.100 -0.033 0.000 1.112 69 R CB 0.425 30.682 30.300 -0.070 0.000 1.049 69 R HN 0.447 nan 8.270 nan 0.000 0.508 70 F N -1.747 118.221 119.950 0.030 0.000 2.626 70 F HA 0.688 5.215 4.527 -0.000 0.000 0.311 70 F C -0.987 174.827 175.800 0.022 0.000 1.088 70 F CA -1.311 56.700 58.000 0.017 0.000 0.949 70 F CB 1.353 40.364 39.000 0.019 0.000 1.322 70 F HN 0.003 nan 8.300 nan 0.000 0.461 71 K N 1.174 121.743 120.400 0.282 0.000 2.295 71 K HA 0.545 4.865 4.320 -0.000 0.000 0.239 71 K C -2.975 173.759 176.600 0.223 0.000 0.991 71 K CA -2.248 54.142 56.287 0.173 0.000 0.845 71 K CB 1.682 34.232 32.500 0.084 0.000 1.197 71 K HN 0.386 nan 8.250 nan 0.000 0.441 72 P HA -0.002 nan 4.420 nan 0.000 0.267 72 P C -0.291 177.059 177.300 0.085 0.000 1.200 72 P CA 0.438 63.610 63.100 0.119 0.000 0.772 72 P CB 0.491 32.235 31.700 0.073 0.000 0.855 73 K N -1.542 118.900 120.400 0.071 0.000 3.615 73 K HA -0.144 4.176 4.320 -0.000 0.000 0.269 73 K C -0.015 176.612 176.600 0.045 0.000 1.107 73 K CA 1.243 57.564 56.287 0.058 0.000 1.059 73 K CB -1.620 30.903 32.500 0.039 0.000 1.317 73 K HN 0.530 nan 8.250 nan 0.000 0.494 74 D N 0.739 121.174 120.400 0.058 0.000 2.472 74 D HA 0.217 4.857 4.640 -0.000 0.000 0.237 74 D C 0.029 176.326 176.300 -0.005 0.000 1.141 74 D CA 0.857 54.877 54.000 0.033 0.000 0.875 74 D CB 0.672 41.522 40.800 0.083 0.000 1.192 74 D HN 0.350 nan 8.370 nan 0.000 0.450 75 A N 2.834 125.642 122.820 -0.020 0.000 2.276 75 A HA 0.332 4.652 4.320 -0.000 0.000 0.300 75 A C 1.030 178.589 177.584 -0.041 0.000 1.235 75 A CA -0.481 51.557 52.037 0.002 0.000 0.867 75 A CB 0.100 19.108 19.000 0.013 0.000 1.137 75 A HN 0.662 nan 8.150 nan 0.000 0.527 76 L N 1.732 122.899 121.223 -0.094 0.000 2.298 76 L HA 0.247 4.587 4.340 -0.000 0.000 0.209 76 L C 0.541 177.296 176.870 -0.192 0.000 1.084 76 L CA 0.736 55.416 54.840 -0.267 0.000 0.816 76 L CB -0.255 41.578 42.059 -0.377 0.000 0.967 76 L HN 0.636 nan 8.230 nan 0.000 0.460 77 M N -0.651 118.935 119.600 -0.024 0.000 2.470 77 M HA 0.320 4.800 4.480 -0.000 0.000 0.285 77 M C -1.224 175.092 176.300 0.027 0.000 1.213 77 M CA -0.255 55.047 55.300 0.004 0.000 0.901 77 M CB 3.490 36.108 32.600 0.031 0.000 1.718 77 M HN -0.147 nan 8.290 nan 0.000 0.469 78 E N 3.851 124.013 120.200 -0.063 0.000 2.216 78 E HA 0.667 5.017 4.350 -0.000 0.000 0.260 78 E C -1.726 174.729 176.600 -0.241 0.000 0.880 78 E CA -0.528 55.686 56.400 -0.311 0.000 0.765 78 E CB 1.625 31.177 29.700 -0.246 0.000 1.174 78 E HN 0.686 nan 8.360 nan 0.000 0.417 79 I N 0.792 121.194 120.570 -0.279 0.000 2.740 79 I HA 0.702 4.872 4.170 -0.000 0.000 0.303 79 I C -0.948 175.071 176.117 -0.162 0.000 1.044 79 I CA -1.175 60.031 61.300 -0.157 0.000 1.064 79 I CB 2.229 40.175 38.000 -0.091 0.000 1.249 79 I HN 0.399 nan 8.210 nan 0.000 0.433 80 R N 2.785 123.229 120.500 -0.094 0.000 2.604 80 R HA 0.800 5.140 4.340 -0.000 0.000 0.281 80 R C -0.864 175.416 176.300 -0.033 0.000 1.020 80 R CA -0.311 55.751 56.100 -0.063 0.000 0.899 80 R CB 2.300 32.568 30.300 -0.053 0.000 1.205 80 R HN 1.169 nan 8.270 nan 0.000 0.450 81 G N 1.671 110.460 108.800 -0.019 0.000 2.321 81 G HA2 0.103 4.063 3.960 -0.000 0.000 0.296 81 G HA3 0.103 4.063 3.960 -0.000 0.000 0.296 81 G C -1.717 173.170 174.900 -0.023 0.000 1.287 81 G CA -0.872 44.218 45.100 -0.017 0.000 0.846 81 G HN 0.511 nan 8.290 nan 0.000 0.508 82 D N -0.010 120.370 120.400 -0.034 0.000 2.488 82 D HA 0.140 4.780 4.640 -0.000 0.000 0.238 82 D C 1.043 177.291 176.300 -0.087 0.000 1.138 82 D CA -0.215 53.746 54.000 -0.064 0.000 0.873 82 D CB 0.846 41.617 40.800 -0.049 0.000 1.183 82 D HN 0.215 nan 8.370 nan 0.000 0.458 83 F N 2.602 122.301 119.950 -0.418 0.000 2.120 83 F HA -0.290 4.237 4.527 -0.000 0.000 0.300 83 F C 2.451 178.141 175.800 -0.183 0.000 1.095 83 F CA 2.027 59.758 58.000 -0.448 0.000 1.249 83 F CB -0.378 37.986 39.000 -1.061 0.000 0.995 83 F HN 0.399 nan 8.300 nan 0.000 0.480 84 S N -0.122 115.514 115.700 -0.107 0.000 2.383 84 S HA -0.297 4.173 4.470 -0.000 0.000 0.229 84 S C 2.003 176.543 174.600 -0.100 0.000 1.030 84 S CA 1.487 59.640 58.200 -0.079 0.000 1.002 84 S CB -0.801 62.382 63.200 -0.028 0.000 0.829 84 S HN 0.499 nan 8.310 nan 0.000 0.467 85 M N 1.295 120.840 119.600 -0.092 0.000 2.288 85 M HA 0.332 4.812 4.480 -0.000 0.000 0.266 85 M C 1.815 178.059 176.300 -0.094 0.000 1.072 85 M CA 1.136 56.392 55.300 -0.073 0.000 1.132 85 M CB -0.552 32.019 32.600 -0.049 0.000 1.386 85 M HN 0.325 nan 8.290 nan 0.000 0.432 86 L N -0.798 120.346 121.223 -0.130 0.000 2.083 86 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 86 L C 2.172 178.943 176.870 -0.165 0.000 1.083 86 L CA 1.089 55.851 54.840 -0.130 0.000 0.752 86 L CB -0.772 41.211 42.059 -0.128 0.000 0.899 86 L HN 0.350 nan 8.230 nan 0.000 0.433 87 L N -0.565 120.506 121.223 -0.254 0.000 2.072 87 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 87 L C 2.503 179.294 176.870 -0.132 0.000 1.079 87 L CA 1.137 55.828 54.840 -0.248 0.000 0.752 87 L CB -0.334 41.504 42.059 -0.369 0.000 0.906 87 L HN 0.145 nan 8.230 nan 0.000 0.436 88 K N -0.519 119.827 120.400 -0.091 0.000 2.211 88 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 88 K C 1.830 178.404 176.600 -0.044 0.000 1.050 88 K CA 0.856 57.114 56.287 -0.049 0.000 0.945 88 K CB 0.102 32.583 32.500 -0.031 0.000 0.732 88 K HN 0.096 nan 8.250 nan 0.000 0.451 89 V N 0.559 120.444 119.914 -0.049 0.000 3.307 89 V HA -0.091 4.029 4.120 -0.000 0.000 0.253 89 V C 1.995 178.076 176.094 -0.022 0.000 1.149 89 V CA 0.746 63.028 62.300 -0.029 0.000 1.112 89 V CB 0.109 31.919 31.823 -0.022 0.000 0.777 89 V HN 0.345 nan 8.190 nan 0.000 0.464 90 E N 1.197 121.373 120.200 -0.040 0.000 2.082 90 E HA -0.395 3.955 4.350 -0.000 0.000 0.215 90 E C 2.284 178.886 176.600 0.003 0.000 1.048 90 E CA 2.573 58.958 56.400 -0.025 0.000 0.869 90 E CB -0.160 29.509 29.700 -0.052 0.000 0.773 90 E HN 0.388 nan 8.360 nan 0.000 0.466 91 R N -0.240 120.259 120.500 -0.001 0.000 2.073 91 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 91 R C 2.473 178.789 176.300 0.027 0.000 1.134 91 R CA 2.319 58.431 56.100 0.020 0.000 0.952 91 R CB -0.833 29.471 30.300 0.007 0.000 0.850 91 R HN 0.288 nan 8.270 nan 0.000 0.433 92 T N 1.294 115.852 114.554 0.007 0.000 2.720 92 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 92 T C 1.639 176.357 174.700 0.031 0.000 1.037 92 T CA 1.336 63.438 62.100 0.003 0.000 1.144 92 T CB -0.246 68.615 68.868 -0.012 0.000 0.864 92 T HN 0.158 nan 8.240 nan 0.000 0.444 93 L N 0.381 121.628 121.223 0.040 0.000 2.005 93 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 93 L C 2.394 179.303 176.870 0.065 0.000 1.072 93 L CA 1.602 56.480 54.840 0.063 0.000 0.744 93 L CB -0.429 41.662 42.059 0.054 0.000 0.895 93 L HN 0.313 nan 8.230 nan 0.000 0.433 94 L N -0.088 121.171 121.223 0.060 0.000 2.017 94 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 94 L C 2.414 179.305 176.870 0.035 0.000 1.073 94 L CA 1.269 56.148 54.840 0.065 0.000 0.745 94 L CB -0.769 41.343 42.059 0.089 0.000 0.894 94 L HN 0.373 nan 8.230 nan 0.000 0.432 95 N N 0.479 119.216 118.700 0.062 0.000 2.104 95 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 95 N C 1.838 177.294 175.510 -0.090 0.000 1.024 95 N CA 1.765 54.846 53.050 0.052 0.000 0.853 95 N CB -0.481 38.092 38.487 0.144 0.000 1.008 95 N HN 0.340 nan 8.380 nan 0.000 0.424 96 L N -1.010 120.214 121.223 0.002 0.000 2.156 96 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 96 L C 1.957 178.906 176.870 0.132 0.000 1.095 96 L CA 1.325 56.224 54.840 0.097 0.000 0.770 96 L CB -0.928 41.225 42.059 0.157 0.000 0.914 96 L HN -0.000 nan 8.230 nan 0.000 0.439 97 L N -0.674 120.556 121.223 0.012 0.000 2.072 97 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 97 L C 2.834 179.619 176.870 -0.143 0.000 1.079 97 L CA 1.216 56.009 54.840 -0.079 0.000 0.752 97 L CB -0.602 41.442 42.059 -0.026 0.000 0.906 97 L HN 0.386 nan 8.230 nan 0.000 0.436 98 Q N -1.182 118.493 119.800 -0.208 0.000 2.167 98 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 98 Q C 2.056 177.746 176.000 -0.517 0.000 0.970 98 Q CA 1.401 57.019 55.803 -0.307 0.000 0.855 98 Q CB -0.120 28.425 28.738 -0.321 0.000 0.911 98 Q HN 0.484 nan 8.270 nan 0.000 0.438 99 H N 0.068 118.642 119.070 -0.825 0.000 2.317 99 H HA 0.023 4.579 4.556 -0.000 0.000 0.304 99 H C 2.260 177.525 175.328 -0.105 0.000 1.067 99 H CA 1.767 57.497 56.048 -0.529 0.000 1.352 99 H CB -0.195 29.382 29.762 -0.309 0.000 1.398 99 H HN 0.046 nan 8.280 nan 0.000 0.510 100 S N -0.806 114.825 115.700 -0.115 0.000 2.353 100 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 100 S C 2.347 176.779 174.600 -0.280 0.000 1.035 100 S CA 1.597 59.625 58.200 -0.288 0.000 1.025 100 S CB -0.523 62.477 63.200 -0.333 0.000 0.902 100 S HN 0.563 nan 8.310 nan 0.000 0.440 101 S N 0.620 116.199 115.700 -0.201 0.000 2.400 101 S HA -0.036 4.434 4.470 -0.000 0.000 0.232 101 S C 2.007 176.581 174.600 -0.044 0.000 1.025 101 S CA 1.075 59.225 58.200 -0.083 0.000 0.993 101 S CB -1.001 62.249 63.200 0.083 0.000 0.808 101 S HN 0.705 nan 8.310 nan 0.000 0.478 102 G N 1.744 110.509 108.800 -0.058 0.000 2.440 102 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 102 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 102 G C 1.333 176.207 174.900 -0.043 0.000 1.154 102 G CA 0.726 45.827 45.100 0.001 0.000 0.767 102 G HN 0.489 nan 8.290 nan 0.000 0.552 103 I N 1.262 121.748 120.570 -0.140 0.000 2.202 103 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 103 I C 3.327 179.364 176.117 -0.133 0.000 1.091 103 I CA 0.950 62.159 61.300 -0.152 0.000 1.368 103 I CB -0.285 37.568 38.000 -0.245 0.000 1.058 103 I HN 0.247 nan 8.210 nan 0.000 0.410 104 A N 0.442 123.163 122.820 -0.166 0.000 1.908 104 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 104 A C 2.375 179.908 177.584 -0.086 0.000 1.181 104 A CA 2.597 54.544 52.037 -0.149 0.000 0.627 104 A CB -1.133 17.761 19.000 -0.176 0.000 0.818 104 A HN 0.407 nan 8.150 nan 0.000 0.445 105 T N 0.107 114.624 114.554 -0.062 0.000 2.737 105 T HA -0.083 4.267 4.350 -0.000 0.000 0.265 105 T C 1.857 176.552 174.700 -0.008 0.000 1.038 105 T CA 1.206 63.278 62.100 -0.047 0.000 1.144 105 T CB -0.362 68.482 68.868 -0.041 0.000 0.866 105 T HN 0.353 nan 8.240 nan 0.000 0.434 106 L N 0.779 122.012 121.223 0.017 0.000 2.042 106 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 106 L C 2.576 179.538 176.870 0.152 0.000 1.076 106 L CA 1.567 56.459 54.840 0.087 0.000 0.749 106 L CB -0.805 41.301 42.059 0.078 0.000 0.893 106 L HN 0.328 nan 8.230 nan 0.000 0.432 107 T N -0.554 114.029 114.554 0.048 0.000 2.746 107 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 107 T C 2.020 176.766 174.700 0.078 0.000 1.039 107 T CA 1.627 63.750 62.100 0.039 0.000 1.142 107 T CB -0.233 68.596 68.868 -0.065 0.000 0.866 107 T HN 0.647 nan 8.240 nan 0.000 0.444 108 S N 1.767 117.479 115.700 0.021 0.000 2.399 108 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 108 S C 2.014 176.625 174.600 0.018 0.000 1.022 108 S CA 0.767 58.967 58.200 0.001 0.000 0.983 108 S CB -0.382 62.797 63.200 -0.036 0.000 0.803 108 S HN 0.457 nan 8.310 nan 0.000 0.480 109 R N -0.253 120.268 120.500 0.035 0.000 2.115 109 R HA 0.121 4.461 4.340 -0.000 0.000 0.230 109 R C 1.754 178.015 176.300 -0.065 0.000 1.111 109 R CA 1.533 57.617 56.100 -0.027 0.000 0.976 109 R CB -0.426 29.844 30.300 -0.051 0.000 0.870 109 R HN 0.459 nan 8.270 nan 0.000 0.445 110 F N -0.399 119.526 119.950 -0.042 0.000 2.367 110 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 110 F C 2.180 177.959 175.800 -0.034 0.000 1.094 110 F CA 0.661 58.639 58.000 -0.036 0.000 1.409 110 F CB -0.077 38.896 39.000 -0.044 0.000 1.064 110 F HN -0.225 nan 8.300 nan 0.000 0.528 111 V N -0.195 119.791 119.914 0.120 0.000 2.307 111 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 111 V C 2.161 178.263 176.094 0.014 0.000 1.045 111 V CA 1.883 64.208 62.300 0.042 0.000 1.024 111 V CB -0.489 31.334 31.823 -0.000 0.000 0.651 111 V HN 0.285 nan 8.190 nan 0.000 0.449 112 E N 0.251 120.450 120.200 -0.003 0.000 2.023 112 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 112 E C 2.365 178.956 176.600 -0.016 0.000 1.003 112 E CA 1.433 57.824 56.400 -0.014 0.000 0.809 112 E CB -0.393 29.288 29.700 -0.031 0.000 0.755 112 E HN 0.567 nan 8.360 nan 0.000 0.449 113 A N 1.424 124.217 122.820 -0.044 0.000 1.917 113 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 113 A C 2.212 179.795 177.584 -0.001 0.000 1.182 113 A CA 1.281 53.288 52.037 -0.051 0.000 0.633 113 A CB -0.795 18.126 19.000 -0.131 0.000 0.819 113 A HN 0.297 nan 8.150 nan 0.000 0.448 114 L N -0.830 120.411 121.223 0.030 0.000 2.127 114 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 114 L C 0.817 177.715 176.870 0.047 0.000 1.089 114 L CA 1.162 56.036 54.840 0.057 0.000 0.757 114 L CB -0.381 41.721 42.059 0.071 0.000 0.899 114 L HN 0.600 nan 8.230 nan 0.000 0.434 115 N N 0.746 119.469 118.700 0.038 0.000 2.678 115 N HA -0.211 4.529 4.740 -0.000 0.000 0.268 115 N C -0.815 174.748 175.510 0.088 0.000 1.010 115 N CA 1.000 54.083 53.050 0.055 0.000 0.784 115 N CB -0.728 37.783 38.487 0.040 0.000 0.905 115 N HN 0.451 nan 8.380 nan 0.000 0.552 116 S N -0.142 115.619 115.700 0.102 0.000 2.547 116 S HA 0.510 4.980 4.470 -0.000 0.000 0.270 116 S C -0.160 174.534 174.600 0.156 0.000 1.150 116 S CA -0.536 57.752 58.200 0.147 0.000 0.850 116 S CB 1.010 64.260 63.200 0.083 0.000 1.118 116 S HN 0.407 nan 8.310 nan 0.000 0.461 117 H N 1.403 120.473 119.070 0.000 0.000 2.986 117 H HA 0.465 5.021 4.556 -0.000 0.000 0.267 117 H C 1.165 176.489 175.328 -0.006 0.000 1.072 117 H CA 0.108 56.154 56.048 -0.004 0.000 1.202 117 H CB 0.555 30.314 29.762 -0.006 0.000 1.535 117 H HN 0.446 nan 8.280 nan 0.000 0.522 118 K N 0.059 120.523 120.400 0.107 0.000 2.308 118 K HA 0.206 4.526 4.320 -0.000 0.000 0.197 118 K C -0.237 176.379 176.600 0.027 0.000 1.049 118 K CA 0.290 56.609 56.287 0.053 0.000 0.991 118 K CB 1.293 33.817 32.500 0.040 0.000 0.836 118 K HN -0.093 nan 8.250 nan 0.000 0.500 119 V N 3.988 123.920 119.914 0.030 0.000 2.370 119 V HA 0.228 4.348 4.120 -0.000 0.000 0.283 119 V C -0.260 175.836 176.094 0.002 0.000 1.023 119 V CA -0.919 61.393 62.300 0.020 0.000 0.857 119 V CB 1.138 32.984 31.823 0.039 0.000 0.985 119 V HN 0.240 nan 8.190 nan 0.000 0.443 120 R N 4.752 125.244 120.500 -0.013 0.000 2.457 120 R HA 0.687 5.027 4.340 -0.000 0.000 0.284 120 R C -0.657 175.629 176.300 -0.023 0.000 1.024 120 R CA -0.747 55.335 56.100 -0.030 0.000 1.025 120 R CB 1.462 31.735 30.300 -0.045 0.000 1.063 120 R HN 0.568 nan 8.270 nan 0.000 0.493 121 L N 3.550 124.756 121.223 -0.028 0.000 2.350 121 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 121 L C -0.914 175.929 176.870 -0.045 0.000 1.099 121 L CA -0.647 54.178 54.840 -0.026 0.000 0.808 121 L CB 0.861 42.910 42.059 -0.017 0.000 1.149 121 L HN 0.566 nan 8.230 nan 0.000 0.442 122 L N 2.484 123.681 121.223 -0.043 0.000 2.350 122 L HA 0.477 4.817 4.340 -0.000 0.000 0.260 122 L C -0.906 175.943 176.870 -0.034 0.000 1.015 122 L CA -0.980 53.846 54.840 -0.023 0.000 0.821 122 L CB 2.154 44.227 42.059 0.023 0.000 1.370 122 L HN 0.598 nan 8.230 nan 0.000 0.416 123 D N -1.014 119.382 120.400 -0.007 0.000 2.567 123 D HA 0.674 5.314 4.640 -0.000 0.000 0.275 123 D C -0.029 176.272 176.300 0.002 0.000 1.195 123 D CA -0.338 53.639 54.000 -0.039 0.000 1.087 123 D CB 0.911 41.685 40.800 -0.044 0.000 1.165 123 D HN 0.649 nan 8.370 nan 0.000 0.609 124 T N -4.571 109.967 114.554 -0.028 0.000 2.626 124 T HA 0.483 4.833 4.350 -0.000 0.000 0.279 124 T C 0.283 174.964 174.700 -0.032 0.000 0.983 124 T CA -0.979 61.084 62.100 -0.062 0.000 1.059 124 T CB 1.066 69.901 68.868 -0.055 0.000 1.396 124 T HN 0.275 nan 8.240 nan 0.000 0.519 125 R N 0.099 120.573 120.500 -0.044 0.000 2.356 125 R HA 0.243 4.583 4.340 -0.000 0.000 0.234 125 R C 0.017 176.329 176.300 0.021 0.000 0.929 125 R CA -0.068 56.027 56.100 -0.008 0.000 1.084 125 R CB 0.063 30.351 30.300 -0.020 0.000 1.105 125 R HN 0.364 nan 8.270 nan 0.000 0.515 126 K N 1.751 122.174 120.400 0.039 0.000 2.219 126 K HA 0.080 4.400 4.320 -0.000 0.000 0.280 126 K C -0.399 176.260 176.600 0.098 0.000 1.104 126 K CA 0.079 56.411 56.287 0.074 0.000 0.925 126 K CB 0.941 33.525 32.500 0.139 0.000 1.261 126 K HN 0.047 nan 8.250 nan 0.000 0.445 127 T N -0.281 114.323 114.554 0.084 0.000 2.900 127 T HA 0.387 4.737 4.350 -0.000 0.000 0.303 127 T C -0.161 174.600 174.700 0.102 0.000 1.142 127 T CA -1.243 60.921 62.100 0.106 0.000 1.007 127 T CB 1.411 70.340 68.868 0.102 0.000 1.156 127 T HN 0.362 nan 8.240 nan 0.000 0.490 128 R N 1.943 122.520 120.500 0.129 0.000 2.590 128 R HA 0.320 4.660 4.340 -0.000 0.000 0.274 128 R C -2.222 174.128 176.300 0.083 0.000 1.061 128 R CA -1.478 54.681 56.100 0.098 0.000 1.081 128 R CB -0.086 30.279 30.300 0.108 0.000 0.984 128 R HN 0.509 nan 8.270 nan 0.000 0.448 129 P HA -0.129 nan 4.420 nan 0.000 0.261 129 P C 0.393 177.726 177.300 0.054 0.000 1.173 129 P CA 0.581 63.707 63.100 0.044 0.000 0.760 129 P CB 0.497 32.208 31.700 0.018 0.000 0.783 130 L N 0.043 121.312 121.223 0.077 0.000 5.081 130 L HA -0.240 4.100 4.340 -0.000 0.000 0.423 130 L C 0.979 177.975 176.870 0.209 0.000 1.019 130 L CA 0.695 55.602 54.840 0.111 0.000 1.223 130 L CB -1.575 40.513 42.059 0.048 0.000 1.940 130 L HN 0.434 nan 8.230 nan 0.000 0.675 131 L N -0.568 120.770 121.223 0.192 0.000 2.910 131 L HA 0.164 4.504 4.340 -0.000 0.000 0.252 131 L C 2.039 179.053 176.870 0.240 0.000 1.195 131 L CA -0.072 54.927 54.840 0.265 0.000 1.003 131 L CB 0.149 42.362 42.059 0.258 0.000 1.328 131 L HN 0.198 nan 8.230 nan 0.000 0.540 132 R N 1.625 122.228 120.500 0.172 0.000 2.082 132 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 132 R C 2.143 178.520 176.300 0.129 0.000 1.136 132 R CA 1.999 58.179 56.100 0.133 0.000 0.935 132 R CB -0.203 30.156 30.300 0.098 0.000 0.842 132 R HN 0.251 nan 8.270 nan 0.000 0.430 133 I N 0.127 120.770 120.570 0.121 0.000 2.208 133 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 133 I C 2.219 178.407 176.117 0.119 0.000 1.097 133 I CA 1.382 62.742 61.300 0.099 0.000 1.363 133 I CB -0.360 37.683 38.000 0.071 0.000 1.051 133 I HN 0.239 nan 8.210 nan 0.000 0.413 134 F N 1.830 121.732 119.950 -0.081 0.000 2.095 134 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 134 F C 2.470 178.262 175.800 -0.013 0.000 1.104 134 F CA 1.915 59.786 58.000 -0.215 0.000 1.232 134 F CB -0.178 38.584 39.000 -0.398 0.000 0.987 134 F HN 0.025 nan 8.300 nan 0.000 0.475 135 E N -0.312 120.003 120.200 0.192 0.000 2.152 135 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 135 E C 2.102 178.689 176.600 -0.023 0.000 0.983 135 E CA 0.647 57.083 56.400 0.060 0.000 0.818 135 E CB -0.038 29.751 29.700 0.149 0.000 0.758 135 E HN 0.278 nan 8.360 nan 0.000 0.467 136 K N 0.509 120.926 120.400 0.029 0.000 2.057 136 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 136 K C 2.109 178.704 176.600 -0.010 0.000 1.050 136 K CA 1.033 57.327 56.287 0.011 0.000 0.935 136 K CB -0.471 32.056 32.500 0.044 0.000 0.715 136 K HN 0.275 nan 8.250 nan 0.000 0.439 137 Y N 1.968 122.190 120.300 -0.130 0.000 2.181 137 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 137 Y C 2.143 177.914 175.900 -0.214 0.000 1.146 137 Y CA 1.749 59.758 58.100 -0.151 0.000 1.164 137 Y CB -0.331 38.045 38.460 -0.139 0.000 0.982 137 Y HN -0.052 nan 8.280 nan 0.000 0.515 138 S N -0.236 115.185 115.700 -0.465 0.000 2.399 138 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 138 S C 2.043 176.406 174.600 -0.394 0.000 1.022 138 S CA 1.348 59.197 58.200 -0.584 0.000 0.983 138 S CB -0.612 62.311 63.200 -0.462 0.000 0.803 138 S HN 0.373 nan 8.310 nan 0.000 0.480 139 V N 1.991 121.747 119.914 -0.263 0.000 2.427 139 V HA -0.087 4.033 4.120 -0.000 0.000 0.248 139 V C 2.141 178.123 176.094 -0.187 0.000 1.051 139 V CA 1.209 63.394 62.300 -0.191 0.000 1.048 139 V CB -0.643 31.100 31.823 -0.133 0.000 0.666 139 V HN 0.429 nan 8.190 nan 0.000 0.456 140 L N 0.314 121.414 121.223 -0.206 0.000 2.042 140 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 140 L C 2.279 179.029 176.870 -0.199 0.000 1.076 140 L CA 1.520 56.256 54.840 -0.173 0.000 0.749 140 L CB -0.651 41.316 42.059 -0.152 0.000 0.893 140 L HN 0.413 nan 8.230 nan 0.000 0.432 141 N N 0.196 118.711 118.700 -0.308 0.000 2.573 141 N HA -0.087 4.652 4.740 -0.000 0.000 0.187 141 N C 1.618 177.025 175.510 -0.171 0.000 1.107 141 N CA 1.114 54.007 53.050 -0.261 0.000 0.918 141 N CB -0.163 38.089 38.487 -0.392 0.000 0.966 141 N HN 0.344 nan 8.380 nan 0.000 0.448 142 G N -0.750 107.953 108.800 -0.162 0.000 2.777 142 G HA2 0.256 4.216 3.960 -0.000 0.000 0.211 142 G HA3 0.256 4.216 3.960 -0.000 0.000 0.211 142 G C 0.973 175.824 174.900 -0.082 0.000 1.149 142 G CA 0.478 45.512 45.100 -0.110 0.000 0.785 142 G HN 0.397 nan 8.290 nan 0.000 0.536 143 G N -1.567 107.178 108.800 -0.091 0.000 2.163 143 G HA2 0.184 4.144 3.960 -0.000 0.000 0.213 143 G HA3 0.184 4.144 3.960 -0.000 0.000 0.213 143 G C 0.456 175.309 174.900 -0.078 0.000 0.991 143 G CA 0.448 45.502 45.100 -0.078 0.000 0.653 143 G HN 1.170 nan 8.290 nan 0.000 0.518 144 A N -0.464 122.308 122.820 -0.080 0.000 2.580 144 A HA 0.973 5.292 4.320 -0.000 0.000 0.275 144 A C 0.544 178.084 177.584 -0.074 0.000 1.321 144 A CA 0.538 52.531 52.037 -0.072 0.000 0.924 144 A CB 0.956 19.913 19.000 -0.071 0.000 1.512 144 A HN 1.036 nan 8.150 nan 0.000 0.492 145 S N -0.168 115.492 115.700 -0.066 0.000 2.638 145 S HA 0.516 4.986 4.470 -0.000 0.000 0.302 145 S C -0.816 173.754 174.600 -0.050 0.000 1.096 145 S CA -0.820 57.344 58.200 -0.060 0.000 0.953 145 S CB 1.219 64.382 63.200 -0.062 0.000 1.107 145 S HN 0.629 nan 8.310 nan 0.000 0.503 146 N N 1.232 119.909 118.700 -0.038 0.000 2.492 146 N HA 0.329 5.069 4.740 -0.000 0.000 0.289 146 N C -0.532 174.980 175.510 0.004 0.000 1.133 146 N CA -0.401 52.645 53.050 -0.007 0.000 0.961 146 N CB 0.674 39.163 38.487 0.003 0.000 1.186 146 N HN 0.603 nan 8.380 nan 0.000 0.493 147 H N 0.896 119.948 119.070 -0.029 0.000 2.523 147 H HA 0.260 4.816 4.556 -0.000 0.000 0.317 147 H C 0.248 175.568 175.328 -0.013 0.000 1.511 147 H CA -0.438 55.597 56.048 -0.023 0.000 1.499 147 H CB 0.983 30.730 29.762 -0.024 0.000 1.742 147 H HN 0.529 nan 8.280 nan 0.000 0.750 148 R N 0.508 121.232 120.500 0.374 0.000 2.817 148 R HA -0.025 4.315 4.340 -0.000 0.000 0.264 148 R C 0.685 177.047 176.300 0.103 0.000 1.009 148 R CA -0.209 55.996 56.100 0.175 0.000 1.133 148 R CB 0.437 30.837 30.300 0.166 0.000 1.013 148 R HN 0.387 nan 8.270 nan 0.000 0.453 149 L N 0.147 121.410 121.223 0.067 0.000 2.375 149 L HA 0.218 4.558 4.340 -0.000 0.000 0.215 149 L C 1.120 178.017 176.870 0.046 0.000 1.108 149 L CA 1.496 56.368 54.840 0.053 0.000 0.830 149 L CB -0.590 41.496 42.059 0.045 0.000 0.959 149 L HN 1.038 nan 8.230 nan 0.000 0.457 150 G N -1.544 107.281 108.800 0.042 0.000 2.664 150 G HA2 0.325 4.285 3.960 -0.000 0.000 0.303 150 G HA3 0.325 4.285 3.960 -0.000 0.000 0.303 150 G C -0.060 174.858 174.900 0.030 0.000 1.243 150 G CA -0.579 44.542 45.100 0.035 0.000 0.826 150 G HN -0.084 nan 8.290 nan 0.000 0.498 151 L N 0.937 122.177 121.223 0.030 0.000 2.558 151 L HA 0.190 4.530 4.340 -0.000 0.000 0.225 151 L C 1.724 178.611 176.870 0.028 0.000 1.128 151 L CA 0.960 55.817 54.840 0.029 0.000 0.868 151 L CB 0.045 42.125 42.059 0.035 0.000 1.006 151 L HN 0.662 nan 8.230 nan 0.000 0.454 152 D N -2.306 118.111 120.400 0.029 0.000 2.392 152 D HA -0.125 4.514 4.640 -0.000 0.000 0.206 152 D C 1.480 177.795 176.300 0.025 0.000 1.046 152 D CA 0.173 54.189 54.000 0.027 0.000 0.865 152 D CB -0.010 40.806 40.800 0.028 0.000 0.969 152 D HN -0.001 nan 8.370 nan 0.000 0.509 153 D N 0.848 121.265 120.400 0.028 0.000 2.117 153 D HA 0.092 4.732 4.640 -0.000 0.000 0.198 153 D C 0.444 176.759 176.300 0.025 0.000 0.982 153 D CA 1.307 55.324 54.000 0.029 0.000 0.828 153 D CB 0.391 41.215 40.800 0.040 0.000 0.967 153 D HN 0.334 nan 8.370 nan 0.000 0.464 154 A N -0.892 121.944 122.820 0.027 0.000 2.581 154 A HA 0.507 4.827 4.320 -0.000 0.000 0.290 154 A C -1.778 175.814 177.584 0.012 0.000 1.119 154 A CA -0.617 51.432 52.037 0.020 0.000 0.670 154 A CB 0.916 19.938 19.000 0.037 0.000 1.280 154 A HN 0.077 nan 8.150 nan 0.000 0.425 155 L N 1.249 122.473 121.223 0.002 0.000 2.287 155 L HA 0.674 5.014 4.340 -0.000 0.000 0.287 155 L C -0.950 175.898 176.870 -0.036 0.000 1.022 155 L CA -0.328 54.502 54.840 -0.016 0.000 0.814 155 L CB 0.994 43.050 42.059 -0.005 0.000 1.217 155 L HN 0.898 nan 8.230 nan 0.000 0.420 156 M N 6.220 125.766 119.600 -0.090 0.000 2.085 156 M HA 0.417 4.897 4.480 -0.000 0.000 0.309 156 M C -1.419 174.712 176.300 -0.282 0.000 0.947 156 M CA -0.511 54.721 55.300 -0.113 0.000 0.918 156 M CB 1.348 33.903 32.600 -0.075 0.000 1.504 156 M HN 0.448 nan 8.290 nan 0.000 0.420 157 L N 5.896 126.986 121.223 -0.221 0.000 2.257 157 L HA 0.463 4.803 4.340 -0.000 0.000 0.290 157 L C -0.037 176.796 176.870 -0.063 0.000 1.044 157 L CA -0.446 54.219 54.840 -0.291 0.000 0.810 157 L CB 0.697 42.695 42.059 -0.102 0.000 1.193 157 L HN 0.650 nan 8.230 nan 0.000 0.425 158 K N 1.082 121.573 120.400 0.151 0.000 2.380 158 K HA 0.328 4.648 4.320 -0.000 0.000 0.243 158 K C 0.455 177.157 176.600 0.170 0.000 1.071 158 K CA -0.889 55.501 56.287 0.173 0.000 0.942 158 K CB 0.911 33.516 32.500 0.175 0.000 1.324 158 K HN 0.248 nan 8.250 nan 0.000 0.517 159 D N 0.451 120.899 120.400 0.080 0.000 2.160 159 D HA -0.199 4.441 4.640 -0.000 0.000 0.189 159 D C 1.465 177.773 176.300 0.013 0.000 1.003 159 D CA 2.377 56.395 54.000 0.030 0.000 0.846 159 D CB -0.285 40.520 40.800 0.008 0.000 0.949 159 D HN 0.659 nan 8.370 nan 0.000 0.446 160 T N 0.319 114.863 114.554 -0.016 0.000 2.720 160 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 160 T C 1.712 176.360 174.700 -0.086 0.000 1.037 160 T CA 1.257 63.303 62.100 -0.090 0.000 1.144 160 T CB -0.398 68.349 68.868 -0.203 0.000 0.864 160 T HN 0.356 nan 8.240 nan 0.000 0.444 161 H N 0.516 119.595 119.070 0.015 0.000 2.276 161 H HA 0.025 4.581 4.556 -0.000 0.000 0.301 161 H C 2.313 177.614 175.328 -0.045 0.000 1.073 161 H CA 0.977 57.024 56.048 -0.001 0.000 1.311 161 H CB -0.552 29.198 29.762 -0.021 0.000 1.379 161 H HN 0.177 nan 8.280 nan 0.000 0.494 162 L N 1.406 122.676 121.223 0.079 0.000 2.137 162 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 162 L C 2.450 179.270 176.870 -0.085 0.000 1.085 162 L CA 1.272 56.093 54.840 -0.032 0.000 0.760 162 L CB -1.001 41.047 42.059 -0.019 0.000 0.893 162 L HN 0.236 nan 8.230 nan 0.000 0.434 163 R N -1.159 119.281 120.500 -0.101 0.000 2.200 163 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 163 R C 1.014 177.056 176.300 -0.430 0.000 1.127 163 R CA 0.800 56.755 56.100 -0.241 0.000 0.989 163 R CB -0.225 29.911 30.300 -0.273 0.000 0.869 163 R HN 0.570 nan 8.270 nan 0.000 0.459 164 H N -0.858 118.158 119.070 -0.090 0.000 2.528 164 H HA 0.204 4.760 4.556 -0.000 0.000 0.282 164 H C -0.432 174.805 175.328 -0.151 0.000 1.097 164 H CA 0.007 55.997 56.048 -0.096 0.000 1.121 164 H CB 0.867 30.579 29.762 -0.083 0.000 1.590 164 H HN -0.150 nan 8.280 nan 0.000 0.553 165 V N 2.638 122.467 119.914 -0.142 0.000 2.275 165 V HA 0.135 4.255 4.120 -0.000 0.000 0.272 165 V C 0.159 176.181 176.094 -0.119 0.000 1.028 165 V CA -0.737 61.419 62.300 -0.240 0.000 0.810 165 V CB 1.231 32.805 31.823 -0.415 0.000 1.043 165 V HN 0.145 nan 8.190 nan 0.000 0.453 166 K N 3.941 124.307 120.400 -0.055 0.000 2.297 166 K HA 0.264 4.584 4.320 -0.000 0.000 0.286 166 K C 0.002 176.618 176.600 0.025 0.000 1.053 166 K CA -0.251 56.028 56.287 -0.013 0.000 0.940 166 K CB 0.492 32.997 32.500 0.007 0.000 1.019 166 K HN 0.718 nan 8.250 nan 0.000 0.475 167 D N 3.384 123.800 120.400 0.027 0.000 4.161 167 D HA -0.184 4.456 4.640 -0.000 0.000 0.246 167 D C 0.462 176.821 176.300 0.098 0.000 1.064 167 D CA 0.114 54.149 54.000 0.059 0.000 1.187 167 D CB 0.006 40.853 40.800 0.078 0.000 0.871 167 D HN 0.619 nan 8.370 nan 0.000 0.413 168 L N 3.181 124.447 121.223 0.071 0.000 1.989 168 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 168 L C 2.689 179.653 176.870 0.156 0.000 1.071 168 L CA 2.229 57.135 54.840 0.109 0.000 0.749 168 L CB -0.231 41.859 42.059 0.051 0.000 0.890 168 L HN 0.451 nan 8.230 nan 0.000 0.431 169 K N -0.589 119.866 120.400 0.092 0.000 2.034 169 K HA -0.290 4.030 4.320 -0.000 0.000 0.214 169 K C 2.253 178.896 176.600 0.072 0.000 1.051 169 K CA 2.259 58.586 56.287 0.067 0.000 0.931 169 K CB -0.281 32.248 32.500 0.047 0.000 0.715 169 K HN 0.257 nan 8.250 nan 0.000 0.446 170 S N -0.315 115.453 115.700 0.114 0.000 2.370 170 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 170 S C 1.798 176.521 174.600 0.206 0.000 1.033 170 S CA 1.333 59.629 58.200 0.160 0.000 1.011 170 S CB -0.535 62.785 63.200 0.201 0.000 0.852 170 S HN 0.464 nan 8.310 nan 0.000 0.457 171 F N 2.182 122.182 119.950 0.083 0.000 2.069 171 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 171 F C 1.967 177.796 175.800 0.048 0.000 1.113 171 F CA 1.695 59.743 58.000 0.080 0.000 1.214 171 F CB -0.498 38.535 39.000 0.056 0.000 0.978 171 F HN 0.191 nan 8.300 nan 0.000 0.474 172 L N -0.726 120.535 121.223 0.062 0.000 2.083 172 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 172 L C 2.293 179.079 176.870 -0.140 0.000 1.083 172 L CA 1.808 56.617 54.840 -0.052 0.000 0.752 172 L CB -1.355 40.724 42.059 0.034 0.000 0.899 172 L HN 0.185 nan 8.230 nan 0.000 0.433 173 T N -1.949 112.509 114.554 -0.159 0.000 2.746 173 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 173 T C 1.561 176.024 174.700 -0.395 0.000 1.039 173 T CA 1.127 63.053 62.100 -0.290 0.000 1.142 173 T CB -0.200 68.428 68.868 -0.400 0.000 0.866 173 T HN 0.369 nan 8.240 nan 0.000 0.444 174 H N -0.282 118.720 119.070 -0.113 0.000 2.551 174 H HA 0.517 5.073 4.556 -0.000 0.000 0.271 174 H C 2.049 177.257 175.328 -0.201 0.000 0.984 174 H CA 0.362 56.335 56.048 -0.124 0.000 1.164 174 H CB 0.079 29.786 29.762 -0.092 0.000 1.437 174 H HN 0.362 nan 8.280 nan 0.000 0.550 175 A N 1.075 123.755 122.820 -0.232 0.000 2.030 175 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 175 A C 2.247 179.746 177.584 -0.142 0.000 1.164 175 A CA 0.073 51.931 52.037 -0.299 0.000 0.697 175 A CB 0.115 18.809 19.000 -0.510 0.000 0.827 175 A HN 0.069 nan 8.150 nan 0.000 0.457 176 R N 1.264 121.700 120.500 -0.106 0.000 2.113 176 R HA -0.214 4.126 4.340 -0.000 0.000 0.244 176 R C 1.985 178.284 176.300 -0.002 0.000 1.142 176 R CA 1.999 58.069 56.100 -0.049 0.000 0.953 176 R CB -0.896 29.379 30.300 -0.042 0.000 0.860 176 R HN 0.846 nan 8.270 nan 0.000 0.438 177 K N -0.005 120.397 120.400 0.004 0.000 2.283 177 K HA -0.013 4.307 4.320 -0.000 0.000 0.202 177 K C 1.131 177.742 176.600 0.018 0.000 1.048 177 K CA 1.344 57.647 56.287 0.027 0.000 0.948 177 K CB -0.002 32.516 32.500 0.030 0.000 0.742 177 K HN 0.038 nan 8.250 nan 0.000 0.458 178 N N 0.427 119.124 118.700 -0.005 0.000 2.236 178 N HA 0.174 4.914 4.740 -0.000 0.000 0.196 178 N C -0.276 175.235 175.510 0.002 0.000 1.114 178 N CA 0.151 53.199 53.050 -0.004 0.000 0.859 178 N CB 0.448 38.923 38.487 -0.019 0.000 0.982 178 N HN 0.171 nan 8.380 nan 0.000 0.493 179 L N 1.571 122.796 121.223 0.003 0.000 2.334 179 L HA 0.470 4.810 4.340 -0.000 0.000 0.270 179 L C -2.002 174.891 176.870 0.039 0.000 1.018 179 L CA -1.922 52.924 54.840 0.010 0.000 0.811 179 L CB 1.507 43.559 42.059 -0.011 0.000 1.271 179 L HN -0.142 nan 8.230 nan 0.000 0.443 180 P HA -0.063 nan 4.420 nan 0.000 0.268 180 P C 0.595 177.956 177.300 0.102 0.000 1.204 180 P CA -0.111 63.034 63.100 0.075 0.000 0.768 180 P CB 0.518 32.251 31.700 0.055 0.000 0.842 181 F N 3.783 123.728 119.950 -0.009 0.000 2.167 181 F HA -0.271 4.256 4.527 -0.000 0.000 0.301 181 F C 1.846 177.641 175.800 -0.008 0.000 1.066 181 F CA 2.652 60.646 58.000 -0.010 0.000 1.285 181 F CB -0.856 38.139 39.000 -0.008 0.000 1.032 181 F HN 0.371 nan 8.300 nan 0.000 0.495 182 T N -1.837 112.651 114.554 -0.109 0.000 3.107 182 T HA 0.511 4.861 4.350 -0.000 0.000 0.249 182 T C 0.809 175.426 174.700 -0.137 0.000 1.096 182 T CA 0.117 62.092 62.100 -0.207 0.000 1.012 182 T CB -0.784 68.046 68.868 -0.063 0.000 0.977 182 T HN 0.372 nan 8.240 nan 0.000 0.527 183 A N 1.630 124.396 122.820 -0.091 0.000 2.440 183 A HA 0.473 4.793 4.320 -0.000 0.000 0.251 183 A C 0.339 177.881 177.584 -0.070 0.000 1.089 183 A CA -0.409 51.593 52.037 -0.058 0.000 0.779 183 A CB 0.300 19.284 19.000 -0.027 0.000 1.022 183 A HN 0.451 nan 8.150 nan 0.000 0.492 184 K N 1.116 121.488 120.400 -0.047 0.000 2.095 184 K HA 0.645 4.965 4.320 -0.000 0.000 0.252 184 K C -0.986 175.602 176.600 -0.020 0.000 0.977 184 K CA -0.307 55.957 56.287 -0.039 0.000 0.900 184 K CB 1.371 33.854 32.500 -0.029 0.000 1.060 184 K HN 0.655 nan 8.250 nan 0.000 0.449 185 I N 1.655 122.216 120.570 -0.015 0.000 2.447 185 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 185 I C -0.384 175.735 176.117 0.002 0.000 1.023 185 I CA -0.568 60.730 61.300 -0.004 0.000 1.083 185 I CB 1.928 39.928 38.000 0.000 0.000 1.245 185 I HN 0.606 nan 8.210 nan 0.000 0.434 186 E N 6.853 127.057 120.200 0.007 0.000 2.202 186 E HA 0.675 5.025 4.350 -0.000 0.000 0.272 186 E C -1.389 175.209 176.600 -0.003 0.000 0.951 186 E CA -0.668 55.739 56.400 0.012 0.000 0.813 186 E CB 2.037 31.764 29.700 0.045 0.000 1.151 186 E HN 0.496 nan 8.360 nan 0.000 0.398 187 I N 3.034 123.601 120.570 -0.005 0.000 2.466 187 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 187 I C -0.530 175.581 176.117 -0.010 0.000 1.026 187 I CA -0.661 60.632 61.300 -0.012 0.000 1.078 187 I CB 1.982 39.972 38.000 -0.016 0.000 1.249 187 I HN 0.488 nan 8.210 nan 0.000 0.429 188 E N 5.024 125.221 120.200 -0.005 0.000 2.223 188 E HA 0.336 4.686 4.350 -0.000 0.000 0.282 188 E C -1.186 175.411 176.600 -0.005 0.000 1.046 188 E CA -0.315 56.085 56.400 -0.000 0.000 0.857 188 E CB 1.091 30.797 29.700 0.010 0.000 1.055 188 E HN 0.499 nan 8.360 nan 0.000 0.409 189 C N 2.530 121.824 119.300 -0.010 0.000 2.561 189 C HA 0.284 4.744 4.460 -0.000 0.000 0.319 189 C C 0.822 175.810 174.990 -0.003 0.000 1.198 189 C CA -0.641 58.367 59.018 -0.017 0.000 1.665 189 C CB 1.061 28.776 27.740 -0.041 0.000 2.258 189 C HN 0.815 nan 8.230 nan 0.000 0.493 190 E N 0.797 120.998 120.200 0.001 0.000 2.624 190 E HA 0.190 4.540 4.350 -0.000 0.000 0.210 190 E C 0.006 176.622 176.600 0.028 0.000 0.997 190 E CA 0.165 56.574 56.400 0.016 0.000 0.999 190 E CB 0.586 30.294 29.700 0.013 0.000 1.040 190 E HN 0.784 nan 8.360 nan 0.000 0.469 191 S N -1.401 114.314 115.700 0.026 0.000 2.567 191 S HA 0.189 4.659 4.470 -0.000 0.000 0.270 191 S C 0.086 174.722 174.600 0.060 0.000 1.152 191 S CA -0.886 57.349 58.200 0.058 0.000 0.835 191 S CB 0.515 63.747 63.200 0.054 0.000 1.115 191 S HN 0.091 nan 8.310 nan 0.000 0.459 192 F N 1.769 121.697 119.950 -0.037 0.000 2.091 192 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 192 F C 2.427 178.159 175.800 -0.113 0.000 1.103 192 F CA 2.352 60.308 58.000 -0.072 0.000 1.228 192 F CB -0.117 38.839 39.000 -0.075 0.000 0.984 192 F HN 0.764 nan 8.300 nan 0.000 0.477 193 E N 0.724 121.034 120.200 0.183 0.000 2.038 193 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 193 E C 2.175 178.736 176.600 -0.065 0.000 1.000 193 E CA 1.846 58.286 56.400 0.066 0.000 0.803 193 E CB -0.492 29.250 29.700 0.070 0.000 0.750 193 E HN 0.613 nan 8.360 nan 0.000 0.448 194 E N 0.217 120.387 120.200 -0.050 0.000 2.058 194 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 194 E C 2.023 178.552 176.600 -0.119 0.000 0.997 194 E CA 1.161 57.521 56.400 -0.066 0.000 0.801 194 E CB -0.145 29.532 29.700 -0.038 0.000 0.746 194 E HN 0.230 nan 8.360 nan 0.000 0.450 195 A N 1.663 124.382 122.820 -0.169 0.000 1.877 195 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 195 A C 2.071 179.483 177.584 -0.288 0.000 1.186 195 A CA 1.918 53.827 52.037 -0.213 0.000 0.620 195 A CB -0.485 18.369 19.000 -0.243 0.000 0.822 195 A HN 0.118 nan 8.150 nan 0.000 0.443 196 K N -0.007 120.132 120.400 -0.436 0.000 2.044 196 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 196 K C 2.029 178.499 176.600 -0.216 0.000 1.049 196 K CA 1.882 57.914 56.287 -0.426 0.000 0.927 196 K CB -0.366 31.784 32.500 -0.583 0.000 0.713 196 K HN 0.649 nan 8.250 nan 0.000 0.443 197 N N -0.471 118.136 118.700 -0.156 0.000 2.166 197 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 197 N C 1.707 177.156 175.510 -0.103 0.000 1.019 197 N CA 0.927 53.924 53.050 -0.088 0.000 0.856 197 N CB -0.083 38.371 38.487 -0.055 0.000 0.993 197 N HN 0.322 nan 8.380 nan 0.000 0.426 198 A N 1.402 124.145 122.820 -0.129 0.000 1.877 198 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 198 A C 2.268 179.743 177.584 -0.181 0.000 1.186 198 A CA 1.202 53.169 52.037 -0.117 0.000 0.620 198 A CB -0.554 18.384 19.000 -0.104 0.000 0.822 198 A HN 0.329 nan 8.150 nan 0.000 0.443 199 M N -0.449 118.963 119.600 -0.314 0.000 2.065 199 M HA -0.191 4.289 4.480 -0.000 0.000 0.259 199 M C 2.238 178.164 176.300 -0.623 0.000 1.069 199 M CA 1.924 56.853 55.300 -0.618 0.000 1.110 199 M CB -0.607 31.363 32.600 -1.051 0.000 1.328 199 M HN 0.640 nan 8.290 nan 0.000 0.405 200 N N 0.552 119.015 118.700 -0.394 0.000 2.289 200 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 200 N C 1.477 176.991 175.510 0.006 0.000 1.016 200 N CA 1.380 54.415 53.050 -0.026 0.000 0.872 200 N CB 0.124 38.661 38.487 0.084 0.000 0.973 200 N HN 0.323 nan 8.380 nan 0.000 0.433 201 A N -0.032 122.763 122.820 -0.042 0.000 2.119 201 A HA 0.217 4.537 4.320 -0.000 0.000 0.217 201 A C 1.386 178.970 177.584 -0.001 0.000 1.153 201 A CA 1.223 53.258 52.037 -0.003 0.000 0.692 201 A CB -0.375 18.626 19.000 0.002 0.000 0.799 201 A HN 0.476 nan 8.150 nan 0.000 0.458 202 G N -2.176 106.611 108.800 -0.021 0.000 2.181 202 G HA2 0.247 4.207 3.960 -0.000 0.000 0.152 202 G HA3 0.247 4.207 3.960 -0.000 0.000 0.152 202 G C 0.165 175.056 174.900 -0.015 0.000 1.026 202 G CA 0.031 45.128 45.100 -0.005 0.000 0.699 202 G HN 1.405 nan 8.290 nan 0.000 0.497 203 A N -0.060 122.736 122.820 -0.039 0.000 2.440 203 A HA 0.587 4.907 4.320 -0.000 0.000 0.251 203 A C 1.172 178.748 177.584 -0.014 0.000 1.089 203 A CA 0.620 52.639 52.037 -0.029 0.000 0.779 203 A CB 0.393 19.363 19.000 -0.050 0.000 1.022 203 A HN 0.234 nan 8.150 nan 0.000 0.492 204 D N 1.009 121.406 120.400 -0.005 0.000 2.183 204 D HA 0.084 4.724 4.640 -0.000 0.000 0.205 204 D C 0.321 176.627 176.300 0.010 0.000 0.962 204 D CA 1.463 55.467 54.000 0.006 0.000 0.849 204 D CB 0.180 40.976 40.800 -0.007 0.000 0.978 204 D HN 0.578 nan 8.370 nan 0.000 0.488 205 I N 0.666 121.237 120.570 0.002 0.000 2.647 205 I HA 0.264 4.434 4.170 -0.000 0.000 0.295 205 I C -0.865 175.250 176.117 -0.002 0.000 1.078 205 I CA -0.870 60.433 61.300 0.004 0.000 1.048 205 I CB 3.191 41.197 38.000 0.010 0.000 1.239 205 I HN -0.395 nan 8.210 nan 0.000 0.421 206 V N 5.624 125.535 119.914 -0.004 0.000 2.531 206 V HA 0.403 4.523 4.120 -0.000 0.000 0.301 206 V C -0.231 175.865 176.094 0.003 0.000 1.034 206 V CA -0.528 61.763 62.300 -0.015 0.000 0.865 206 V CB 1.998 33.795 31.823 -0.043 0.000 0.995 206 V HN 0.711 nan 8.190 nan 0.000 0.424 207 M N 4.849 124.453 119.600 0.007 0.000 2.157 207 M HA 0.392 4.872 4.480 -0.000 0.000 0.354 207 M C -0.822 175.483 176.300 0.008 0.000 1.170 207 M CA -0.236 55.075 55.300 0.018 0.000 1.060 207 M CB 0.749 33.363 32.600 0.023 0.000 1.615 207 M HN 0.689 nan 8.290 nan 0.000 0.460 208 C N 4.428 123.739 119.300 0.018 0.000 2.145 208 C HA 0.300 4.760 4.460 -0.000 0.000 0.374 208 C C -0.053 174.950 174.990 0.023 0.000 1.035 208 C CA -0.757 58.278 59.018 0.028 0.000 1.431 208 C CB -1.518 26.258 27.740 0.060 0.000 1.789 208 C HN 0.689 nan 8.230 nan 0.000 0.483 209 D N 2.716 123.125 120.400 0.014 0.000 2.277 209 D HA 0.107 4.747 4.640 -0.000 0.000 0.249 209 D C 0.427 176.738 176.300 0.017 0.000 1.134 209 D CA 0.584 54.587 54.000 0.005 0.000 0.863 209 D CB 0.435 41.236 40.800 0.002 0.000 1.143 209 D HN 0.493 nan 8.370 nan 0.000 0.458 210 N N 2.852 121.557 118.700 0.008 0.000 2.688 210 N HA -0.201 4.539 4.740 -0.000 0.000 0.258 210 N C -1.073 174.477 175.510 0.066 0.000 1.016 210 N CA 0.679 53.747 53.050 0.030 0.000 0.747 210 N CB -0.794 37.707 38.487 0.024 0.000 0.895 210 N HN 0.501 nan 8.380 nan 0.000 0.543 211 L N -0.086 121.202 121.223 0.108 0.000 2.370 211 L HA 0.417 4.757 4.340 -0.000 0.000 0.266 211 L C 1.045 178.053 176.870 0.230 0.000 1.002 211 L CA -0.859 54.066 54.840 0.142 0.000 0.818 211 L CB 1.888 44.026 42.059 0.132 0.000 1.325 211 L HN 0.239 nan 8.230 nan 0.000 0.418 212 S N 0.594 116.387 115.700 0.155 0.000 2.598 212 S HA 0.132 4.602 4.470 -0.000 0.000 0.256 212 S C 1.051 175.678 174.600 0.045 0.000 1.350 212 S CA -0.696 57.570 58.200 0.110 0.000 0.984 212 S CB 1.093 64.321 63.200 0.047 0.000 0.930 212 S HN 0.338 nan 8.310 nan 0.000 0.577 213 V N 1.270 121.076 119.914 -0.181 0.000 2.427 213 V HA -0.115 4.005 4.120 -0.000 0.000 0.248 213 V C 2.414 178.449 176.094 -0.099 0.000 1.051 213 V CA 1.606 63.708 62.300 -0.329 0.000 1.048 213 V CB -1.106 30.436 31.823 -0.468 0.000 0.666 213 V HN 0.788 nan 8.190 nan 0.000 0.456 214 L N -0.467 120.724 121.223 -0.054 0.000 1.989 214 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 214 L C 2.822 179.718 176.870 0.042 0.000 1.071 214 L CA 1.611 56.447 54.840 -0.006 0.000 0.749 214 L CB -0.570 41.486 42.059 -0.005 0.000 0.890 214 L HN 0.325 nan 8.230 nan 0.000 0.431 215 E N -0.337 119.900 120.200 0.060 0.000 2.085 215 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 215 E C 2.079 178.765 176.600 0.143 0.000 0.994 215 E CA 1.913 58.378 56.400 0.109 0.000 0.801 215 E CB -0.120 29.644 29.700 0.106 0.000 0.743 215 E HN 0.475 nan 8.360 nan 0.000 0.453 216 T N 0.950 115.578 114.554 0.123 0.000 2.737 216 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 216 T C 1.866 176.638 174.700 0.121 0.000 1.038 216 T CA 1.126 63.307 62.100 0.136 0.000 1.144 216 T CB -0.028 68.951 68.868 0.185 0.000 0.866 216 T HN 0.153 nan 8.240 nan 0.000 0.434 217 K N 1.077 121.531 120.400 0.089 0.000 2.063 217 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 217 K C 2.387 179.068 176.600 0.135 0.000 1.048 217 K CA 1.450 57.787 56.287 0.085 0.000 0.928 217 K CB -0.146 32.382 32.500 0.046 0.000 0.713 217 K HN 0.498 nan 8.250 nan 0.000 0.442 218 E N 0.775 121.077 120.200 0.170 0.000 2.058 218 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 218 E C 2.082 178.922 176.600 0.399 0.000 0.997 218 E CA 1.282 57.847 56.400 0.275 0.000 0.801 218 E CB -0.216 29.651 29.700 0.279 0.000 0.746 218 E HN 0.300 nan 8.360 nan 0.000 0.450 219 I N 1.115 121.861 120.570 0.294 0.000 2.286 219 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 219 I C 2.557 178.768 176.117 0.157 0.000 1.115 219 I CA 0.859 62.226 61.300 0.113 0.000 1.392 219 I CB -0.330 37.666 38.000 -0.007 0.000 1.065 219 I HN 0.092 nan 8.210 nan 0.000 0.418 220 A N 0.820 123.727 122.820 0.145 0.000 1.898 220 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 220 A C 2.566 180.230 177.584 0.132 0.000 1.181 220 A CA 1.742 53.850 52.037 0.117 0.000 0.620 220 A CB -0.780 18.274 19.000 0.089 0.000 0.819 220 A HN 0.414 nan 8.150 nan 0.000 0.442 221 A N -1.559 121.357 122.820 0.160 0.000 1.902 221 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 221 A C 2.151 179.845 177.584 0.183 0.000 1.181 221 A CA 1.681 53.804 52.037 0.143 0.000 0.623 221 A CB -0.828 18.264 19.000 0.152 0.000 0.818 221 A HN 0.711 nan 8.150 nan 0.000 0.443 222 Y N 0.297 120.707 120.300 0.184 0.000 2.181 222 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 222 Y C 2.590 178.628 175.900 0.230 0.000 1.146 222 Y CA 2.170 60.428 58.100 0.263 0.000 1.164 222 Y CB -0.185 38.438 38.460 0.272 0.000 0.982 222 Y HN 0.251 nan 8.280 nan 0.000 0.515 223 R N 0.977 121.639 120.500 0.270 0.000 2.073 223 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 223 R C 1.566 177.908 176.300 0.069 0.000 1.134 223 R CA 2.223 58.446 56.100 0.205 0.000 0.952 223 R CB -0.968 29.425 30.300 0.155 0.000 0.850 223 R HN 0.426 nan 8.270 nan 0.000 0.433 224 D N 0.349 120.759 120.400 0.018 0.000 2.158 224 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 224 D C 1.662 177.883 176.300 -0.133 0.000 0.995 224 D CA 1.742 55.712 54.000 -0.049 0.000 0.846 224 D CB -0.191 40.585 40.800 -0.039 0.000 0.941 224 D HN 0.401 nan 8.370 nan 0.000 0.456 225 A N 0.049 122.729 122.820 -0.232 0.000 1.970 225 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 225 A C 1.739 178.903 177.584 -0.699 0.000 1.170 225 A CA 1.017 52.769 52.037 -0.476 0.000 0.645 225 A CB -0.211 18.417 19.000 -0.619 0.000 0.816 225 A HN 0.275 nan 8.150 nan 0.000 0.447 226 H N -3.607 115.273 119.070 -0.316 0.000 2.594 226 H HA 0.192 4.748 4.556 -0.000 0.000 0.274 226 H C -0.436 174.540 175.328 -0.586 0.000 0.982 226 H CA 0.476 56.224 56.048 -0.500 0.000 1.228 226 H CB 0.391 29.712 29.762 -0.736 0.000 1.447 226 H HN 0.519 nan 8.280 nan 0.000 0.485 227 Y N 2.239 122.559 120.300 0.034 0.000 2.658 227 Y HA 0.248 4.798 4.550 -0.000 0.000 0.362 227 Y C -1.806 174.141 175.900 0.079 0.000 1.017 227 Y CA -2.265 55.891 58.100 0.094 0.000 1.134 227 Y CB 1.101 39.623 38.460 0.104 0.000 1.144 227 Y HN 0.054 nan 8.280 nan 0.000 0.655 228 P HA -0.168 nan 4.420 nan 0.000 0.223 228 P C 0.662 177.849 177.300 -0.188 0.000 1.144 228 P CA 1.486 64.552 63.100 -0.055 0.000 0.783 228 P CB 0.125 31.733 31.700 -0.153 0.000 0.771 229 F N -0.889 119.095 119.950 0.056 0.000 2.727 229 F HA 0.120 4.647 4.527 -0.000 0.000 0.302 229 F C 1.190 177.016 175.800 0.044 0.000 1.097 229 F CA -0.204 57.820 58.000 0.040 0.000 1.330 229 F CB -0.197 38.822 39.000 0.030 0.000 1.084 229 F HN -0.354 nan 8.300 nan 0.000 0.578 230 V N 3.243 123.273 119.914 0.193 0.000 2.461 230 V HA 0.133 4.253 4.120 -0.000 0.000 0.275 230 V C 0.351 176.479 176.094 0.057 0.000 1.047 230 V CA -0.801 61.568 62.300 0.116 0.000 0.955 230 V CB 1.123 33.005 31.823 0.098 0.000 0.988 230 V HN -0.068 nan 8.190 nan 0.000 0.471 231 L N 6.118 127.360 121.223 0.033 0.000 2.371 231 L HA 0.466 4.806 4.340 -0.000 0.000 0.272 231 L C -0.054 176.822 176.870 0.010 0.000 1.124 231 L CA 0.258 55.103 54.840 0.008 0.000 0.816 231 L CB 0.987 43.041 42.059 -0.009 0.000 1.129 231 L HN 0.479 nan 8.230 nan 0.000 0.448 232 L N 2.650 123.879 121.223 0.011 0.000 2.346 232 L HA 0.531 4.871 4.340 -0.000 0.000 0.274 232 L C -0.090 176.792 176.870 0.019 0.000 1.007 232 L CA -0.472 54.379 54.840 0.019 0.000 0.818 232 L CB 2.377 44.455 42.059 0.032 0.000 1.284 232 L HN 0.609 nan 8.230 nan 0.000 0.424 233 E N 2.181 122.397 120.200 0.026 0.000 2.256 233 E HA 0.685 5.035 4.350 -0.000 0.000 0.268 233 E C -1.564 175.053 176.600 0.029 0.000 0.877 233 E CA -0.685 55.732 56.400 0.029 0.000 0.757 233 E CB 2.245 31.974 29.700 0.048 0.000 1.183 233 E HN 0.677 nan 8.360 nan 0.000 0.418 234 A N 2.740 125.571 122.820 0.018 0.000 2.312 234 A HA 0.786 5.106 4.320 -0.000 0.000 0.326 234 A C -0.670 176.860 177.584 -0.089 0.000 1.172 234 A CA -0.112 51.914 52.037 -0.018 0.000 0.821 234 A CB 1.158 20.166 19.000 0.013 0.000 1.166 234 A HN 0.704 nan 8.150 nan 0.000 0.493 235 S N -0.337 115.288 115.700 -0.124 0.000 2.595 235 S HA 0.782 5.252 4.470 -0.000 0.000 0.270 235 S C -0.391 174.136 174.600 -0.122 0.000 1.145 235 S CA -0.119 58.004 58.200 -0.129 0.000 0.825 235 S CB 0.914 64.078 63.200 -0.061 0.000 1.107 235 S HN 2.592 nan 8.310 nan 0.000 0.461 236 G N 1.377 110.117 108.800 -0.100 0.000 2.314 236 G HA2 0.253 4.213 3.960 -0.000 0.000 0.286 236 G HA3 0.253 4.213 3.960 -0.000 0.000 0.286 236 G C -0.312 174.557 174.900 -0.052 0.000 1.270 236 G CA -0.336 44.729 45.100 -0.058 0.000 1.277 236 G HN 1.607 nan 8.290 nan 0.000 0.635 237 N N -0.974 117.714 118.700 -0.019 0.000 2.716 237 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 237 N C 0.660 176.174 175.510 0.007 0.000 1.033 237 N CA 1.128 54.186 53.050 0.014 0.000 0.727 237 N CB -0.582 37.926 38.487 0.034 0.000 0.950 237 N HN 0.690 nan 8.380 nan 0.000 0.541 238 I N 0.358 120.902 120.570 -0.044 0.000 2.556 238 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 238 I C 1.375 177.569 176.117 0.129 0.000 1.114 238 I CA 0.078 61.357 61.300 -0.035 0.000 1.418 238 I CB 0.291 38.206 38.000 -0.142 0.000 1.394 238 I HN 0.347 nan 8.210 nan 0.000 0.552 239 S N 6.172 121.974 115.700 0.170 0.000 2.767 239 S HA 0.542 5.012 4.470 -0.000 0.000 0.300 239 S C 0.952 175.633 174.600 0.134 0.000 1.123 239 S CA -0.857 57.474 58.200 0.218 0.000 0.992 239 S CB 1.543 64.813 63.200 0.118 0.000 1.138 239 S HN 0.518 nan 8.310 nan 0.000 0.550 240 L N 0.391 121.538 121.223 -0.127 0.000 2.201 240 L HA -0.036 4.304 4.340 -0.000 0.000 0.212 240 L C 2.293 179.072 176.870 -0.151 0.000 1.105 240 L CA 1.234 55.832 54.840 -0.404 0.000 0.775 240 L CB -0.526 41.210 42.059 -0.538 0.000 0.913 240 L HN 0.692 nan 8.230 nan 0.000 0.440 241 E N -0.538 119.630 120.200 -0.054 0.000 2.112 241 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 241 E C 2.176 178.796 176.600 0.033 0.000 0.979 241 E CA 1.329 57.722 56.400 -0.012 0.000 0.814 241 E CB -0.034 29.670 29.700 0.006 0.000 0.762 241 E HN 0.414 nan 8.360 nan 0.000 0.460 242 S N -0.420 115.335 115.700 0.091 0.000 2.524 242 S HA 0.122 4.592 4.470 -0.000 0.000 0.215 242 S C 1.745 176.499 174.600 0.256 0.000 0.986 242 S CA -0.401 57.901 58.200 0.170 0.000 0.911 242 S CB 0.137 63.496 63.200 0.266 0.000 0.805 242 S HN 0.052 nan 8.310 nan 0.000 0.501 243 I N 3.822 124.507 120.570 0.190 0.000 2.208 243 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 243 I C 2.147 178.370 176.117 0.176 0.000 1.097 243 I CA 1.588 63.013 61.300 0.208 0.000 1.363 243 I CB -1.281 36.826 38.000 0.178 0.000 1.051 243 I HN 0.413 nan 8.210 nan 0.000 0.413 244 N N 1.126 119.886 118.700 0.100 0.000 2.120 244 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 244 N C 1.864 177.411 175.510 0.061 0.000 1.024 244 N CA 1.860 54.950 53.050 0.067 0.000 0.852 244 N CB -0.160 38.344 38.487 0.029 0.000 1.003 244 N HN 0.355 nan 8.380 nan 0.000 0.424 245 A N -0.352 122.494 122.820 0.044 0.000 1.865 245 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 245 A C 1.985 179.524 177.584 -0.075 0.000 1.191 245 A CA 1.498 53.508 52.037 -0.046 0.000 0.623 245 A CB -1.343 17.583 19.000 -0.122 0.000 0.826 245 A HN 0.534 nan 8.150 nan 0.000 0.444 246 Y N -0.157 120.162 120.300 0.032 0.000 2.333 246 Y HA -0.046 4.504 4.550 -0.000 0.000 0.290 246 Y C 2.793 178.713 175.900 0.033 0.000 1.144 246 Y CA 0.761 58.882 58.100 0.036 0.000 1.228 246 Y CB -0.343 38.142 38.460 0.042 0.000 0.985 246 Y HN 0.347 nan 8.280 nan 0.000 0.542 247 A N 0.192 123.110 122.820 0.164 0.000 2.019 247 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 247 A C 1.851 179.476 177.584 0.068 0.000 1.164 247 A CA 1.431 53.532 52.037 0.106 0.000 0.644 247 A CB -0.398 18.653 19.000 0.085 0.000 0.805 247 A HN 0.412 nan 8.150 nan 0.000 0.449 248 K N 0.285 120.712 120.400 0.044 0.000 2.410 248 K HA 0.060 4.380 4.320 -0.000 0.000 0.200 248 K C 1.540 178.148 176.600 0.014 0.000 1.023 248 K CA 0.602 56.901 56.287 0.020 0.000 1.149 248 K CB 0.222 32.723 32.500 0.001 0.000 0.859 248 K HN 0.583 nan 8.250 nan 0.000 0.514 249 S N -0.435 115.284 115.700 0.031 0.000 2.470 249 S HA 0.057 4.527 4.470 -0.000 0.000 0.225 249 S C 1.588 176.219 174.600 0.051 0.000 1.006 249 S CA 0.614 58.834 58.200 0.034 0.000 0.934 249 S CB 0.064 63.304 63.200 0.067 0.000 0.778 249 S HN 0.403 nan 8.310 nan 0.000 0.517 250 G N 0.191 109.022 108.800 0.051 0.000 2.184 250 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.206 250 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.206 250 G C 0.088 175.016 174.900 0.048 0.000 0.995 250 G CA -0.066 45.060 45.100 0.044 0.000 0.651 250 G HN 0.800 nan 8.290 nan 0.000 0.511 251 V N 1.003 120.956 119.914 0.064 0.000 3.051 251 V HA 0.380 4.500 4.120 -0.000 0.000 0.306 251 V C 1.343 177.461 176.094 0.039 0.000 1.083 251 V CA 0.772 63.107 62.300 0.060 0.000 1.104 251 V CB 1.035 32.909 31.823 0.086 0.000 1.027 251 V HN 0.288 nan 8.190 nan 0.000 0.483 252 D N 3.231 123.644 120.400 0.022 0.000 2.183 252 D HA 0.184 4.824 4.640 -0.000 0.000 0.205 252 D C 0.373 176.673 176.300 0.001 0.000 0.962 252 D CA 1.427 55.429 54.000 0.004 0.000 0.849 252 D CB 0.486 41.279 40.800 -0.011 0.000 0.978 252 D HN 0.666 nan 8.370 nan 0.000 0.488 253 A N 0.081 122.902 122.820 0.002 0.000 2.566 253 A HA 0.703 5.023 4.320 -0.000 0.000 0.292 253 A C -1.299 176.291 177.584 0.010 0.000 1.112 253 A CA -0.575 51.459 52.037 -0.006 0.000 0.707 253 A CB 1.740 20.716 19.000 -0.040 0.000 1.302 253 A HN 0.021 nan 8.150 nan 0.000 0.409 254 I N 1.635 122.208 120.570 0.005 0.000 2.478 254 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 254 I C 0.024 176.130 176.117 -0.019 0.000 1.042 254 I CA -0.441 60.856 61.300 -0.005 0.000 1.067 254 I CB 2.342 40.350 38.000 0.014 0.000 1.233 254 I HN 0.693 nan 8.210 nan 0.000 0.431 255 S N 5.703 121.388 115.700 -0.024 0.000 2.475 255 S HA 0.743 5.213 4.470 -0.000 0.000 0.298 255 S C -0.662 173.884 174.600 -0.091 0.000 1.119 255 S CA -0.700 57.484 58.200 -0.026 0.000 1.085 255 S CB 2.167 65.395 63.200 0.048 0.000 1.028 255 S HN 0.506 nan 8.310 nan 0.000 0.489 256 V N 2.761 122.585 119.914 -0.151 0.000 2.532 256 V HA 0.694 4.814 4.120 -0.000 0.000 0.294 256 V C 0.740 176.668 176.094 -0.277 0.000 1.036 256 V CA 0.019 62.181 62.300 -0.230 0.000 0.876 256 V CB 1.037 32.638 31.823 -0.370 0.000 1.012 256 V HN 1.082 nan 8.190 nan 0.000 0.432 257 G N 4.236 112.921 108.800 -0.192 0.000 2.471 257 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.219 257 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.219 257 G C 1.390 175.907 174.900 -0.639 0.000 1.125 257 G CA 1.051 46.037 45.100 -0.191 0.000 0.775 257 G HN 1.392 nan 8.290 nan 0.000 0.548 258 A N 0.921 123.263 122.820 -0.797 0.000 2.024 258 A HA 0.035 4.355 4.320 -0.000 0.000 0.220 258 A C 2.345 179.585 177.584 -0.573 0.000 1.164 258 A CA 1.088 52.584 52.037 -0.902 0.000 0.643 258 A CB -0.330 18.407 19.000 -0.439 0.000 0.806 258 A HN 0.383 nan 8.150 nan 0.000 0.451 259 L N -1.151 119.735 121.223 -0.563 0.000 2.089 259 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 259 L C 2.322 179.050 176.870 -0.237 0.000 1.079 259 L CA 1.658 56.252 54.840 -0.410 0.000 0.758 259 L CB -0.566 41.271 42.059 -0.371 0.000 0.891 259 L HN 0.437 nan 8.230 nan 0.000 0.433 260 I N -1.683 118.752 120.570 -0.225 0.000 2.899 260 I HA -0.153 4.017 4.170 -0.000 0.000 0.257 260 I C 2.424 178.542 176.117 0.001 0.000 1.115 260 I CA 0.371 61.618 61.300 -0.088 0.000 1.451 260 I CB -0.360 37.624 38.000 -0.028 0.000 1.251 260 I HN 0.302 nan 8.210 nan 0.000 0.456 261 H N 0.404 119.479 119.070 0.008 0.000 2.563 261 H HA 0.062 4.618 4.556 -0.000 0.000 0.272 261 H C 0.794 176.148 175.328 0.043 0.000 1.005 261 H CA 0.378 56.447 56.048 0.035 0.000 1.171 261 H CB 0.238 30.011 29.762 0.017 0.000 1.351 261 H HN 0.342 nan 8.280 nan 0.000 0.602 262 Q N 0.700 120.523 119.800 0.039 0.000 2.189 262 Q HA 0.380 4.720 4.340 -0.000 0.000 0.223 262 Q C 0.443 176.496 176.000 0.088 0.000 0.828 262 Q CA 0.064 55.927 55.803 0.100 0.000 0.967 262 Q CB 1.391 30.169 28.738 0.066 0.000 1.139 262 Q HN 0.476 nan 8.270 nan 0.000 0.497 263 A N 1.516 124.382 122.820 0.077 0.000 2.371 263 A HA 0.518 4.838 4.320 -0.000 0.000 0.257 263 A C 0.508 178.200 177.584 0.179 0.000 1.089 263 A CA 0.203 52.297 52.037 0.095 0.000 0.794 263 A CB 0.280 19.304 19.000 0.040 0.000 1.029 263 A HN 0.204 nan 8.150 nan 0.000 0.488 264 T N -1.446 113.225 114.554 0.195 0.000 2.887 264 T HA 0.658 5.008 4.350 -0.000 0.000 0.292 264 T C -0.419 174.510 174.700 0.382 0.000 1.087 264 T CA -0.702 61.565 62.100 0.278 0.000 1.009 264 T CB 0.528 69.502 68.868 0.178 0.000 1.203 264 T HN 0.254 nan 8.240 nan 0.000 0.518 265 F N 1.149 121.178 119.950 0.131 0.000 2.572 265 F HA 0.307 4.834 4.527 -0.000 0.000 0.370 265 F C 0.886 176.751 175.800 0.110 0.000 1.103 265 F CA -1.393 56.686 58.000 0.131 0.000 1.286 265 F CB 0.055 39.121 39.000 0.110 0.000 1.105 265 F HN 0.337 nan 8.300 nan 0.000 0.583 266 I N 3.410 124.115 120.570 0.224 0.000 2.365 266 I HA 0.039 4.209 4.170 -0.000 0.000 0.291 266 I C 0.186 176.425 176.117 0.204 0.000 1.004 266 I CA -0.524 60.899 61.300 0.204 0.000 1.311 266 I CB 0.953 39.097 38.000 0.240 0.000 1.401 266 I HN 0.404 nan 8.210 nan 0.000 0.491 267 D N 7.498 128.004 120.400 0.177 0.000 2.383 267 D HA 0.392 5.032 4.640 -0.000 0.000 0.252 267 D C -0.512 175.844 176.300 0.093 0.000 1.166 267 D CA 0.414 54.493 54.000 0.131 0.000 0.879 267 D CB 0.577 41.425 40.800 0.079 0.000 1.164 267 D HN 0.334 nan 8.370 nan 0.000 0.462 268 M N 2.396 122.044 119.600 0.079 0.000 2.721 268 M HA 0.362 4.842 4.480 -0.000 0.000 0.271 268 M C -0.973 175.417 176.300 0.150 0.000 1.259 268 M CA -0.983 54.361 55.300 0.073 0.000 0.835 268 M CB 2.711 35.359 32.600 0.080 0.000 1.689 268 M HN 0.490 nan 8.290 nan 0.000 0.470 269 H N -0.181 118.921 119.070 0.053 0.000 2.981 269 H HA 0.674 5.230 4.556 -0.000 0.000 0.327 269 H C -2.128 173.235 175.328 0.057 0.000 1.342 269 H CA -1.377 54.704 56.048 0.055 0.000 1.123 269 H CB 1.342 31.136 29.762 0.053 0.000 1.851 269 H HN 0.805 nan 8.280 nan 0.000 0.531 270 M N 1.686 121.292 119.600 0.010 0.000 2.311 270 M HA 0.493 4.973 4.480 -0.000 0.000 0.325 270 M C -1.602 174.607 176.300 -0.152 0.000 1.061 270 M CA -0.637 54.628 55.300 -0.057 0.000 0.957 270 M CB 1.114 33.713 32.600 -0.001 0.000 1.646 270 M HN 0.476 nan 8.290 nan 0.000 0.434 271 K N 4.789 125.127 120.400 -0.104 0.000 2.378 271 K HA 0.481 4.801 4.320 -0.000 0.000 0.252 271 K C -0.528 176.134 176.600 0.103 0.000 0.931 271 K CA -0.671 55.584 56.287 -0.054 0.000 0.794 271 K CB 2.225 34.646 32.500 -0.133 0.000 1.181 271 K HN 0.723 nan 8.250 nan 0.000 0.425 272 M N 0.829 120.499 119.600 0.117 0.000 1.865 272 M HA 0.307 4.787 4.480 -0.000 0.000 0.159 272 M C 0.884 177.308 176.300 0.206 0.000 1.084 272 M CA 0.152 55.559 55.300 0.178 0.000 1.110 272 M CB -0.702 32.031 32.600 0.222 0.000 0.952 272 M HN 0.882 nan 8.290 nan 0.000 0.573 273 A N 0.000 122.932 122.820 0.187 0.000 2.254 273 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 273 A CA 0.000 52.135 52.037 0.164 0.000 0.836 273 A CB 0.000 19.062 19.000 0.104 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486