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 2vgn_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVISLKKDXX XKGGAVITLL PEDKEDLFTV YQIVDKDDEL IFKKKFXXXX DATA SEQUENCE XXXXXXXXTD LVKLKIKVIS EDFDXKDEYL KYKGVTVTDE SGASNVDIPV DATA SEQUENCE GKYLSFTLDY VYPFTIIKQN FNKFXQKLLN EACNIEYKSD TAAVVLQEGI DATA SEQUENCE AHVCLVTSSS TILKQKIEYX XXXXXXXXXV LKFDEKTEKF YKAIYSAXKK DATA SEQUENCE DLNFDKLKTI ILCSPGFYAK ILXDKIFQYA EEEHNKKILD NKGXFFIAHC DATA SEQUENCE STGYLQGINE VLKNPLYASK LQDTKYSKEI XVXDEFLLHL NKDDDKAWYG DATA SEQUENCE EKEVVKAAEY GAISYLLLTD KVLHSDNIAQ REEYLKLXDS VESNGGKALV DATA SEQUENCE LSTLHSLGEE LDQLTGIACI LKYPLPDLDE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.582 176.600 -0.030 0.000 0.988 2 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 2 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 3 V N 5.941 125.833 119.914 -0.036 0.000 2.333 3 V HA 0.261 3.760 4.120 -1.035 0.000 0.274 3 V C 1.179 177.242 176.094 -0.052 0.000 1.028 3 V CA -0.368 61.896 62.300 -0.060 0.000 0.851 3 V CB 0.910 32.698 31.823 -0.058 0.000 1.000 3 V HN 0.812 nan 8.190 nan 0.000 0.456 4 I N 3.532 124.065 120.570 -0.061 0.000 2.876 4 I HA 0.223 3.772 4.170 -1.035 0.000 0.264 4 I C 0.778 176.866 176.117 -0.048 0.000 1.204 4 I CA 0.836 62.110 61.300 -0.044 0.000 1.485 4 I CB 0.393 38.373 38.000 -0.034 0.000 1.103 4 I HN 0.651 nan 8.210 nan 0.000 0.446 5 S N 0.628 116.287 115.700 -0.068 0.000 2.586 5 S HA 0.601 4.450 4.470 -1.035 0.000 0.277 5 S C -1.520 173.025 174.600 -0.092 0.000 1.131 5 S CA -0.909 57.252 58.200 -0.065 0.000 0.848 5 S CB 1.584 64.751 63.200 -0.054 0.000 1.091 5 S HN 0.354 nan 8.310 nan 0.000 0.453 6 L N 1.137 122.312 121.223 -0.081 0.000 2.470 6 L HA 0.692 4.411 4.340 -1.035 0.000 0.268 6 L C -1.572 175.254 176.870 -0.074 0.000 0.964 6 L CA -0.542 54.233 54.840 -0.108 0.000 0.839 6 L CB 1.576 43.566 42.059 -0.115 0.000 1.276 6 L HN 0.933 nan 8.230 nan 0.000 0.403 7 K N 5.080 125.431 120.400 -0.082 0.000 2.483 7 K HA 0.422 4.121 4.320 -1.035 0.000 0.256 7 K C -0.832 175.742 176.600 -0.044 0.000 0.961 7 K CA -0.709 55.549 56.287 -0.049 0.000 0.873 7 K CB 2.153 34.627 32.500 -0.044 0.000 1.107 7 K HN 0.489 nan 8.250 nan 0.000 0.432 8 K N 2.518 122.912 120.400 -0.010 0.000 2.312 8 K HA 0.124 3.824 4.320 -1.035 0.000 0.287 8 K C -0.420 176.186 176.600 0.010 0.000 1.062 8 K CA -0.259 56.038 56.287 0.018 0.000 0.934 8 K CB 0.662 33.199 32.500 0.062 0.000 1.027 8 K HN 0.438 nan 8.250 nan 0.000 0.478 14 G N 0.167 109.002 108.800 0.058 0.000 2.195 14 G HA2 -0.230 3.109 3.960 -1.035 0.000 0.224 14 G HA3 -0.230 3.109 3.960 -1.035 0.000 0.224 14 G C 0.445 175.415 174.900 0.117 0.000 0.990 14 G CA -0.284 44.870 45.100 0.091 0.000 0.639 14 G HN 0.498 nan 8.290 nan 0.000 0.514 15 G N 0.452 109.295 108.800 0.072 0.000 2.313 15 G HA2 0.656 3.995 3.960 -1.035 0.000 0.250 15 G HA3 0.656 3.995 3.960 -1.035 0.000 0.250 15 G C 0.106 175.029 174.900 0.039 0.000 1.281 15 G CA 1.006 46.135 45.100 0.048 0.000 0.917 15 G HN 1.714 nan 8.290 nan 0.000 0.501 16 A N 1.869 124.685 122.820 -0.008 0.000 2.547 16 A HA 0.661 4.360 4.320 -1.035 0.000 0.297 16 A C -1.051 176.446 177.584 -0.145 0.000 1.056 16 A CA -0.497 51.481 52.037 -0.099 0.000 0.688 16 A CB 2.036 20.900 19.000 -0.228 0.000 1.282 16 A HN 1.053 nan 8.150 nan 0.000 0.400 17 V N 3.095 122.919 119.914 -0.150 0.000 2.350 17 V HA 0.456 3.955 4.120 -1.035 0.000 0.285 17 V C -0.633 175.348 176.094 -0.188 0.000 1.014 17 V CA -0.051 62.164 62.300 -0.141 0.000 0.831 17 V CB 0.908 32.678 31.823 -0.088 0.000 1.000 17 V HN 0.679 nan 8.190 nan 0.000 0.433 18 I N 3.818 124.249 120.570 -0.231 0.000 2.406 18 I HA 0.505 4.054 4.170 -1.035 0.000 0.290 18 I C -0.003 175.971 176.117 -0.239 0.000 0.999 18 I CA -0.181 60.957 61.300 -0.271 0.000 1.124 18 I CB 2.233 39.999 38.000 -0.390 0.000 1.289 18 I HN 0.436 nan 8.210 nan 0.000 0.441 19 T N 7.697 122.126 114.554 -0.208 0.000 2.786 19 T HA 0.722 4.451 4.350 -1.035 0.000 0.283 19 T C -0.546 174.017 174.700 -0.228 0.000 0.992 19 T CA -0.512 61.461 62.100 -0.212 0.000 0.954 19 T CB 0.990 69.784 68.868 -0.123 0.000 0.934 19 T HN 0.520 nan 8.240 nan 0.000 0.440 20 L N 1.533 122.548 121.223 -0.346 0.000 2.469 20 L HA 0.918 4.637 4.340 -1.035 0.000 0.256 20 L C -2.028 174.706 176.870 -0.227 0.000 1.006 20 L CA -1.456 53.216 54.840 -0.280 0.000 0.832 20 L CB 2.028 43.911 42.059 -0.293 0.000 1.421 20 L HN 0.512 nan 8.230 nan 0.000 0.410 21 L N 3.521 124.714 121.223 -0.049 0.000 2.372 21 L HA 0.710 4.429 4.340 -1.035 0.000 0.273 21 L C -2.534 174.424 176.870 0.147 0.000 0.989 21 L CA -1.353 53.544 54.840 0.096 0.000 0.841 21 L CB 1.739 43.848 42.059 0.085 0.000 1.225 21 L HN 0.488 nan 8.230 nan 0.000 0.414 22 P HA 0.206 nan 4.420 nan 0.000 0.274 22 P C -0.710 176.741 177.300 0.251 0.000 1.231 22 P CA 0.020 63.288 63.100 0.280 0.000 0.790 22 P CB 1.077 33.028 31.700 0.419 0.000 0.951 23 E N 0.244 120.440 120.200 -0.006 0.000 2.606 23 E HA 0.105 3.834 4.350 -1.035 0.000 0.224 23 E C -0.415 175.658 176.600 -0.878 0.000 0.930 23 E CA 0.011 56.214 56.400 -0.330 0.000 1.125 23 E CB 0.539 30.147 29.700 -0.153 0.000 1.123 23 E HN 0.622 nan 8.360 nan 0.000 0.522 24 D N -1.037 118.973 120.400 -0.650 0.000 2.713 24 D HA -0.007 4.012 4.640 -1.035 0.000 0.306 24 D C 0.379 176.683 176.300 0.006 0.000 1.299 24 D CA -0.740 52.964 54.000 -0.494 0.000 0.823 24 D CB 0.385 41.047 40.800 -0.230 0.000 1.353 24 D HN -0.096 nan 8.370 nan 0.000 0.447 25 K N -0.375 120.101 120.400 0.127 0.000 2.147 25 K HA -0.087 3.612 4.320 -1.035 0.000 0.205 25 K C 1.080 177.825 176.600 0.242 0.000 1.049 25 K CA 1.274 57.701 56.287 0.235 0.000 0.936 25 K CB -0.187 32.417 32.500 0.174 0.000 0.722 25 K HN 0.268 nan 8.250 nan 0.000 0.446 26 E N 1.520 121.826 120.200 0.177 0.000 2.118 26 E HA -0.170 3.559 4.350 -1.035 0.000 0.195 26 E C 1.554 178.300 176.600 0.243 0.000 0.992 26 E CA 1.572 58.104 56.400 0.220 0.000 0.804 26 E CB -0.215 29.574 29.700 0.149 0.000 0.741 26 E HN 0.370 nan 8.360 nan 0.000 0.458 27 D N -0.127 120.380 120.400 0.178 0.000 2.178 27 D HA -0.089 3.930 4.640 -1.035 0.000 0.202 27 D C 1.820 178.249 176.300 0.215 0.000 0.974 27 D CA 0.615 54.714 54.000 0.166 0.000 0.841 27 D CB -0.059 40.822 40.800 0.135 0.000 0.953 27 D HN 0.200 nan 8.370 nan 0.000 0.478 28 L N -0.408 120.984 121.223 0.281 0.000 2.141 28 L HA -0.116 3.603 4.340 -1.035 0.000 0.209 28 L C 2.238 179.236 176.870 0.214 0.000 1.094 28 L CA 0.527 55.530 54.840 0.271 0.000 0.763 28 L CB -0.335 41.939 42.059 0.358 0.000 0.908 28 L HN -0.031 nan 8.230 nan 0.000 0.437 29 F N 1.059 121.104 119.950 0.158 0.000 2.206 29 F HA -0.152 3.750 4.527 -1.042 0.000 0.298 29 F C 2.431 178.279 175.800 0.080 0.000 1.090 29 F CA 1.541 59.619 58.000 0.129 0.000 1.323 29 F CB -0.523 38.633 39.000 0.260 0.000 1.028 29 F HN -0.062 nan 8.300 nan 0.000 0.492 30 T N 0.094 114.664 114.554 0.027 0.000 2.674 30 T HA -0.160 3.569 4.350 -1.035 0.000 0.265 30 T C 2.267 176.908 174.700 -0.098 0.000 1.039 30 T CA 1.811 63.855 62.100 -0.094 0.000 1.150 30 T CB -0.787 68.079 68.868 -0.003 0.000 0.864 30 T HN 0.093 nan 8.240 nan 0.000 0.427 31 V N 0.777 120.707 119.914 0.027 0.000 2.324 31 V HA -0.211 3.288 4.120 -1.035 0.000 0.250 31 V C 2.089 178.201 176.094 0.030 0.000 1.060 31 V CA 1.813 64.168 62.300 0.093 0.000 1.042 31 V CB -0.801 31.175 31.823 0.256 0.000 0.650 31 V HN 0.546 nan 8.190 nan 0.000 0.450 32 Y N 1.107 121.269 120.300 -0.230 0.000 2.333 32 Y HA -0.227 3.706 4.550 -1.027 0.000 0.290 32 Y C 2.355 178.047 175.900 -0.346 0.000 1.144 32 Y CA 1.766 59.669 58.100 -0.329 0.000 1.228 32 Y CB -0.181 37.749 38.460 -0.883 0.000 0.985 32 Y HN 0.352 nan 8.280 nan 0.000 0.542 33 Q N -0.689 118.742 119.800 -0.614 0.000 2.403 33 Q HA 0.131 3.850 4.340 -1.035 0.000 0.203 33 Q C 1.515 176.921 176.000 -0.990 0.000 0.932 33 Q CA 0.468 55.664 55.803 -1.012 0.000 0.945 33 Q CB 0.363 28.723 28.738 -0.630 0.000 1.045 33 Q HN 0.558 nan 8.270 nan 0.000 0.511 34 I N -1.094 119.190 120.570 -0.475 0.000 3.132 34 I HA -0.002 3.547 4.170 -1.035 0.000 0.255 34 I C 0.460 176.589 176.117 0.019 0.000 1.118 34 I CA 0.082 61.295 61.300 -0.145 0.000 1.463 34 I CB 0.616 38.636 38.000 0.033 0.000 1.356 34 I HN -0.170 nan 8.210 nan 0.000 0.463 35 V N 3.570 123.491 119.914 0.012 0.000 2.529 35 V HA -0.008 3.491 4.120 -1.035 0.000 0.292 35 V C -0.387 175.769 176.094 0.104 0.000 1.028 35 V CA 0.499 62.791 62.300 -0.013 0.000 1.074 35 V CB 0.042 31.674 31.823 -0.318 0.000 0.958 35 V HN 0.204 nan 8.190 nan 0.000 0.481 36 D N 3.450 123.886 120.400 0.060 0.000 2.340 36 D HA 0.262 4.281 4.640 -1.035 0.000 0.243 36 D C -0.034 176.266 176.300 0.001 0.000 0.988 36 D CA -0.760 53.258 54.000 0.031 0.000 0.959 36 D CB 1.666 42.478 40.800 0.019 0.000 1.226 36 D HN 0.426 nan 8.370 nan 0.000 0.509 37 K N 0.811 121.213 120.400 0.002 0.000 2.485 37 K HA -0.087 3.612 4.320 -1.035 0.000 0.277 37 K C -0.353 176.252 176.600 0.008 0.000 0.990 37 K CA 0.534 56.831 56.287 0.017 0.000 0.994 37 K CB 0.377 32.887 32.500 0.018 0.000 0.906 37 K HN 0.352 nan 8.250 nan 0.000 0.488 38 D N 0.636 121.044 120.400 0.013 0.000 2.439 38 D HA -0.167 3.852 4.640 -1.035 0.000 0.172 38 D C -0.451 175.852 176.300 0.006 0.000 1.026 38 D CA 1.309 55.316 54.000 0.011 0.000 1.043 38 D CB -0.800 40.006 40.800 0.010 0.000 1.098 38 D HN 0.667 nan 8.370 nan 0.000 0.467 39 D N 1.222 121.620 120.400 -0.004 0.000 2.354 39 D HA 0.274 4.294 4.640 -1.035 0.000 0.238 39 D C 0.734 177.028 176.300 -0.010 0.000 1.250 39 D CA 0.596 54.589 54.000 -0.011 0.000 0.911 39 D CB 0.500 41.282 40.800 -0.029 0.000 1.163 39 D HN 0.196 nan 8.370 nan 0.000 0.456 40 E N -0.287 119.912 120.200 -0.002 0.000 2.227 40 E HA 0.583 4.312 4.350 -1.035 0.000 0.268 40 E C -0.706 175.918 176.600 0.040 0.000 0.907 40 E CA -0.724 55.687 56.400 0.018 0.000 0.786 40 E CB 1.905 31.615 29.700 0.017 0.000 1.191 40 E HN 0.179 nan 8.360 nan 0.000 0.411 41 L N 3.181 124.458 121.223 0.089 0.000 2.381 41 L HA 0.554 4.274 4.340 -1.035 0.000 0.274 41 L C -0.826 176.177 176.870 0.222 0.000 0.988 41 L CA -0.708 54.234 54.840 0.170 0.000 0.824 41 L CB 1.429 43.580 42.059 0.153 0.000 1.263 41 L HN 0.409 nan 8.230 nan 0.000 0.410 42 I N 3.877 124.551 120.570 0.173 0.000 2.378 42 I HA 0.511 4.060 4.170 -1.035 0.000 0.291 42 I C -0.578 175.584 176.117 0.074 0.000 0.992 42 I CA -0.427 60.905 61.300 0.054 0.000 1.154 42 I CB 1.202 39.192 38.000 -0.017 0.000 1.315 42 I HN 0.411 nan 8.210 nan 0.000 0.448 43 F N 3.761 123.545 119.950 -0.277 0.000 2.715 43 F HA 0.702 4.618 4.527 -1.018 0.000 0.318 43 F C -1.312 174.311 175.800 -0.294 0.000 1.141 43 F CA -1.352 56.374 58.000 -0.456 0.000 0.950 43 F CB 1.146 39.337 39.000 -1.348 0.000 1.374 43 F HN 0.095 nan 8.300 nan 0.000 0.477 44 K N 1.335 121.661 120.400 -0.122 0.000 2.207 44 K HA 0.621 4.321 4.320 -1.035 0.000 0.255 44 K C -1.249 175.367 176.600 0.028 0.000 0.941 44 K CA -1.004 55.194 56.287 -0.150 0.000 0.825 44 K CB 2.534 34.905 32.500 -0.214 0.000 1.119 44 K HN 0.733 nan 8.250 nan 0.000 0.430 45 K N 1.365 121.780 120.400 0.025 0.000 2.536 45 K HA 0.246 3.945 4.320 -1.035 0.000 0.269 45 K C -0.226 176.470 176.600 0.161 0.000 0.965 45 K CA -0.564 55.813 56.287 0.151 0.000 0.860 45 K CB 1.669 34.323 32.500 0.255 0.000 1.423 45 K HN 0.372 nan 8.250 nan 0.000 0.438 46 K N 0.812 121.310 120.400 0.164 0.000 2.141 46 K HA 0.214 3.913 4.320 -1.035 0.000 0.202 46 K C -0.539 176.299 176.600 0.396 0.000 1.045 46 K CA 0.504 56.904 56.287 0.188 0.000 0.971 46 K CB -0.007 32.561 32.500 0.112 0.000 0.795 46 K HN 0.479 nan 8.250 nan 0.000 0.459 61 D N 1.518 121.912 120.400 -0.011 0.000 2.564 61 D HA 0.637 4.656 4.640 -1.035 0.000 0.273 61 D C 0.495 176.783 176.300 -0.019 0.000 1.192 61 D CA -1.076 52.920 54.000 -0.008 0.000 1.080 61 D CB 0.507 41.299 40.800 -0.013 0.000 1.160 61 D HN 0.469 nan 8.370 nan 0.000 0.607 62 L N 0.651 121.846 121.223 -0.046 0.000 2.525 62 L HA 0.209 3.928 4.340 -1.035 0.000 0.278 62 L C -0.029 176.793 176.870 -0.080 0.000 1.218 62 L CA -0.215 54.576 54.840 -0.082 0.000 0.878 62 L CB -0.147 41.801 42.059 -0.185 0.000 1.127 62 L HN 0.215 nan 8.230 nan 0.000 0.492 63 V N 0.694 120.565 119.914 -0.070 0.000 2.864 63 V HA 0.480 3.979 4.120 -1.035 0.000 0.314 63 V C -0.291 175.707 176.094 -0.159 0.000 1.073 63 V CA -1.182 61.052 62.300 -0.109 0.000 0.956 63 V CB 1.789 33.533 31.823 -0.131 0.000 1.023 63 V HN 0.669 nan 8.190 nan 0.000 0.435 64 K N 2.901 123.195 120.400 -0.176 0.000 2.276 64 K HA 0.667 4.366 4.320 -1.035 0.000 0.285 64 K C -1.265 175.152 176.600 -0.305 0.000 1.062 64 K CA -0.419 55.727 56.287 -0.235 0.000 0.918 64 K CB 0.663 33.066 32.500 -0.162 0.000 1.055 64 K HN 0.762 nan 8.250 nan 0.000 0.477 65 L N 3.116 124.012 121.223 -0.544 0.000 2.333 65 L HA 0.571 4.290 4.340 -1.035 0.000 0.263 65 L C -0.757 175.764 176.870 -0.582 0.000 1.014 65 L CA -1.051 53.427 54.840 -0.604 0.000 0.820 65 L CB 2.035 43.589 42.059 -0.842 0.000 1.352 65 L HN 0.507 nan 8.230 nan 0.000 0.421 66 K N 2.782 123.018 120.400 -0.272 0.000 2.541 66 K HA 0.680 4.379 4.320 -1.035 0.000 0.250 66 K C -1.466 175.160 176.600 0.043 0.000 0.950 66 K CA -0.505 55.734 56.287 -0.080 0.000 0.805 66 K CB 2.005 34.469 32.500 -0.060 0.000 1.166 66 K HN 0.681 nan 8.250 nan 0.000 0.430 67 I N -0.376 120.292 120.570 0.164 0.000 3.067 67 I HA 0.559 4.108 4.170 -1.035 0.000 0.312 67 I C -1.320 174.848 176.117 0.084 0.000 1.073 67 I CA -1.090 60.292 61.300 0.135 0.000 1.016 67 I CB 2.064 40.173 38.000 0.181 0.000 1.227 67 I HN 0.554 nan 8.210 nan 0.000 0.456 68 K N 3.247 123.682 120.400 0.059 0.000 2.265 68 K HA 0.488 4.187 4.320 -1.035 0.000 0.267 68 K C -1.235 175.391 176.600 0.044 0.000 0.994 68 K CA -0.605 55.707 56.287 0.041 0.000 0.860 68 K CB 1.761 34.282 32.500 0.035 0.000 1.099 68 K HN 0.624 nan 8.250 nan 0.000 0.448 69 V N 7.016 126.946 119.914 0.028 0.000 2.485 69 V HA -0.014 3.485 4.120 -1.035 0.000 0.287 69 V C 1.258 177.391 176.094 0.064 0.000 1.022 69 V CA 0.492 62.817 62.300 0.042 0.000 1.067 69 V CB 0.498 32.311 31.823 -0.017 0.000 0.967 69 V HN 0.850 nan 8.190 nan 0.000 0.479 70 I N 2.768 123.394 120.570 0.093 0.000 3.194 70 I HA 0.114 3.663 4.170 -1.035 0.000 0.271 70 I C 1.029 177.213 176.117 0.110 0.000 1.150 70 I CA 0.633 61.989 61.300 0.093 0.000 1.440 70 I CB 0.755 38.816 38.000 0.103 0.000 1.276 70 I HN 0.775 nan 8.210 nan 0.000 0.457 71 S N 0.454 116.239 115.700 0.142 0.000 2.794 71 S HA 0.607 4.456 4.470 -1.035 0.000 0.299 71 S C -1.014 173.694 174.600 0.181 0.000 1.179 71 S CA -0.753 57.536 58.200 0.147 0.000 0.838 71 S CB 2.610 65.884 63.200 0.123 0.000 1.206 71 S HN 0.278 nan 8.310 nan 0.000 0.523 72 E N -0.196 120.091 120.200 0.145 0.000 2.413 72 E HA 0.507 4.236 4.350 -1.035 0.000 0.277 72 E C -2.189 174.444 176.600 0.055 0.000 0.958 72 E CA -0.723 55.706 56.400 0.049 0.000 0.779 72 E CB 1.870 31.586 29.700 0.026 0.000 1.278 72 E HN 0.454 nan 8.360 nan 0.000 0.456 73 D N 1.624 122.018 120.400 -0.009 0.000 2.440 73 D HA 0.353 4.372 4.640 -1.035 0.000 0.239 73 D C -1.875 174.490 176.300 0.108 0.000 1.084 73 D CA -0.436 53.620 54.000 0.094 0.000 0.843 73 D CB 0.781 41.701 40.800 0.200 0.000 1.097 73 D HN 0.331 nan 8.370 nan 0.000 0.531 74 F N 3.731 123.639 119.950 -0.069 0.000 2.477 74 F HA 0.437 4.335 4.527 -1.049 0.000 0.335 74 F C -0.742 174.988 175.800 -0.117 0.000 1.130 74 F CA -0.850 57.044 58.000 -0.176 0.000 0.948 74 F CB 1.230 39.952 39.000 -0.463 0.000 1.154 74 F HN 0.160 nan 8.300 nan 0.000 0.439 78 D N 2.195 122.522 120.400 -0.122 0.000 2.363 78 D HA 0.011 4.030 4.640 -1.035 0.000 0.226 78 D C -0.547 175.754 176.300 0.001 0.000 1.020 78 D CA 0.618 54.575 54.000 -0.071 0.000 0.892 78 D CB 0.227 40.959 40.800 -0.113 0.000 0.900 78 D HN 0.266 nan 8.370 nan 0.000 0.531 79 E N -0.605 119.597 120.200 0.004 0.000 2.320 79 E HA -0.293 3.436 4.350 -1.035 0.000 0.234 79 E C -1.040 175.621 176.600 0.102 0.000 1.183 79 E CA 0.187 56.635 56.400 0.080 0.000 0.713 79 E CB -1.632 28.141 29.700 0.121 0.000 1.226 79 E HN 0.522 nan 8.360 nan 0.000 0.382 80 Y N 0.347 120.603 120.300 -0.075 0.000 2.338 80 Y HA 0.551 5.052 4.550 -0.081 0.000 0.333 80 Y C -0.904 174.989 175.900 -0.011 0.000 0.968 80 Y CA -0.920 57.125 58.100 -0.092 0.000 1.123 80 Y CB 1.078 39.460 38.460 -0.131 0.000 1.165 80 Y HN 0.167 nan 8.280 nan 0.000 0.452 81 L N 7.824 128.728 121.223 -0.531 0.000 2.446 81 L HA 0.503 4.222 4.340 -1.035 0.000 0.268 81 L C -1.562 174.792 176.870 -0.860 0.000 0.975 81 L CA -0.640 53.914 54.840 -0.476 0.000 0.848 81 L CB 1.495 43.411 42.059 -0.239 0.000 1.225 81 L HN 0.670 nan 8.230 nan 0.000 0.410 82 K N 3.817 123.710 120.400 -0.845 0.000 2.376 82 K HA 0.451 4.150 4.320 -1.035 0.000 0.257 82 K C -1.845 174.371 176.600 -0.640 0.000 0.939 82 K CA -0.525 55.333 56.287 -0.716 0.000 0.809 82 K CB 1.631 33.844 32.500 -0.478 0.000 1.121 82 K HN 0.344 nan 8.250 nan 0.000 0.425 83 Y N 2.594 122.718 120.300 -0.292 0.000 2.328 83 Y HA 0.317 4.267 4.550 -1.000 0.000 0.337 83 Y C -0.117 175.711 175.900 -0.121 0.000 1.008 83 Y CA -0.470 57.539 58.100 -0.151 0.000 1.129 83 Y CB 1.524 39.900 38.460 -0.140 0.000 1.185 83 Y HN 0.308 nan 8.280 nan 0.000 0.476 84 K N 2.244 122.706 120.400 0.104 0.000 2.206 84 K HA 0.783 4.482 4.320 -1.035 0.000 0.264 84 K C 0.063 176.703 176.600 0.067 0.000 0.967 84 K CA -0.555 55.769 56.287 0.062 0.000 0.844 84 K CB 1.782 34.395 32.500 0.189 0.000 1.099 84 K HN 0.889 nan 8.250 nan 0.000 0.441 85 G N 0.426 109.203 108.800 -0.039 0.000 2.650 85 G HA2 0.498 3.837 3.960 -1.035 0.000 0.310 85 G HA3 0.498 3.837 3.960 -1.035 0.000 0.310 85 G C -1.410 173.475 174.900 -0.024 0.000 1.270 85 G CA -0.552 44.559 45.100 0.019 0.000 0.810 85 G HN 0.452 nan 8.290 nan 0.000 0.493 86 V N -1.690 118.243 119.914 0.032 0.000 2.864 86 V HA 0.852 4.351 4.120 -1.035 0.000 0.314 86 V C 0.458 176.577 176.094 0.043 0.000 1.073 86 V CA -0.178 62.145 62.300 0.040 0.000 0.956 86 V CB 1.073 32.938 31.823 0.070 0.000 1.023 86 V HN 1.345 nan 8.190 nan 0.000 0.435 87 T N 1.430 116.010 114.554 0.043 0.000 2.940 87 T HA 0.529 4.258 4.350 -1.035 0.000 0.309 87 T C 0.110 174.828 174.700 0.029 0.000 1.056 87 T CA 0.161 62.283 62.100 0.037 0.000 1.137 87 T CB 0.776 69.663 68.868 0.031 0.000 0.976 87 T HN 1.833 nan 8.240 nan 0.000 0.547 88 V N -1.127 118.799 119.914 0.020 0.000 3.130 88 V HA 0.690 4.190 4.120 -1.035 0.000 0.310 88 V C 0.284 176.378 176.094 0.000 0.000 1.158 88 V CA -1.263 61.045 62.300 0.013 0.000 1.029 88 V CB 1.450 33.284 31.823 0.017 0.000 1.057 88 V HN 0.946 nan 8.190 nan 0.000 0.436 89 T N 1.959 116.512 114.554 -0.001 0.000 2.932 89 T HA 0.288 4.017 4.350 -1.035 0.000 0.312 89 T C -0.592 174.100 174.700 -0.014 0.000 1.071 89 T CA 0.969 63.064 62.100 -0.008 0.000 1.128 89 T CB 0.175 69.040 68.868 -0.005 0.000 0.984 89 T HN 1.099 nan 8.240 nan 0.000 0.549 90 D N 1.774 122.161 120.400 -0.021 0.000 2.476 90 D HA 0.142 4.161 4.640 -1.035 0.000 0.251 90 D C 0.999 177.284 176.300 -0.024 0.000 1.291 90 D CA -0.596 53.389 54.000 -0.025 0.000 0.939 90 D CB 0.984 41.762 40.800 -0.037 0.000 1.221 90 D HN 0.489 nan 8.370 nan 0.000 0.567 91 E N 2.547 122.736 120.200 -0.020 0.000 2.333 91 E HA -0.212 3.517 4.350 -1.035 0.000 0.200 91 E C 0.665 177.253 176.600 -0.020 0.000 1.010 91 E CA 1.453 57.843 56.400 -0.018 0.000 0.841 91 E CB -0.051 29.640 29.700 -0.015 0.000 0.757 91 E HN 0.326 nan 8.360 nan 0.000 0.508 92 S N -1.012 114.673 115.700 -0.025 0.000 2.548 92 S HA 0.246 4.095 4.470 -1.035 0.000 0.215 92 S C 1.625 176.208 174.600 -0.030 0.000 0.976 92 S CA 0.654 58.839 58.200 -0.026 0.000 0.908 92 S CB -0.190 62.993 63.200 -0.028 0.000 0.781 92 S HN 0.485 nan 8.310 nan 0.000 0.519 93 G N 0.956 109.737 108.800 -0.032 0.000 2.180 93 G HA2 -0.295 3.044 3.960 -1.035 0.000 0.263 93 G HA3 -0.295 3.044 3.960 -1.035 0.000 0.263 93 G C 0.888 175.762 174.900 -0.044 0.000 0.989 93 G CA 0.268 45.346 45.100 -0.036 0.000 0.692 93 G HN 1.287 nan 8.290 nan 0.000 0.526 94 A N -0.771 122.020 122.820 -0.049 0.000 2.169 94 A HA 0.586 4.286 4.320 -1.035 0.000 0.212 94 A C 1.559 179.097 177.584 -0.076 0.000 1.153 94 A CA 1.793 53.795 52.037 -0.057 0.000 0.756 94 A CB -0.046 18.922 19.000 -0.053 0.000 0.813 94 A HN 1.834 nan 8.150 nan 0.000 0.471 95 S N -2.257 113.395 115.700 -0.082 0.000 2.632 95 S HA 0.509 4.358 4.470 -1.035 0.000 0.289 95 S C -0.003 174.538 174.600 -0.099 0.000 1.115 95 S CA -0.186 57.947 58.200 -0.111 0.000 0.889 95 S CB 0.796 63.914 63.200 -0.137 0.000 1.116 95 S HN 0.462 nan 8.310 nan 0.000 0.486 96 N N -0.919 117.711 118.700 -0.118 0.000 2.741 96 N HA -0.140 3.979 4.740 -1.035 0.000 0.251 96 N C -0.584 174.880 175.510 -0.077 0.000 1.112 96 N CA 0.369 53.368 53.050 -0.086 0.000 0.750 96 N CB -1.404 37.048 38.487 -0.059 0.000 1.119 96 N HN 0.535 nan 8.380 nan 0.000 0.561 97 V N 1.885 121.744 119.914 -0.091 0.000 2.583 97 V HA -0.133 3.366 4.120 -1.035 0.000 0.302 97 V C 1.006 177.048 176.094 -0.086 0.000 1.033 97 V CA 1.081 63.331 62.300 -0.083 0.000 1.194 97 V CB 0.299 32.068 31.823 -0.090 0.000 0.879 97 V HN 0.430 nan 8.190 nan 0.000 0.482 98 D N 1.175 121.536 120.400 -0.064 0.000 2.983 98 D HA -0.216 3.803 4.640 -1.035 0.000 0.225 98 D C -0.257 176.009 176.300 -0.057 0.000 1.174 98 D CA 1.561 55.526 54.000 -0.059 0.000 0.831 98 D CB -0.911 39.846 40.800 -0.070 0.000 1.104 98 D HN 0.717 nan 8.370 nan 0.000 0.421 99 I N -1.969 118.572 120.570 -0.049 0.000 2.530 99 I HA 0.587 4.136 4.170 -1.035 0.000 0.297 99 I C -2.430 173.684 176.117 -0.004 0.000 1.011 99 I CA -2.079 59.208 61.300 -0.022 0.000 1.107 99 I CB 1.831 39.826 38.000 -0.008 0.000 1.285 99 I HN -0.327 nan 8.210 nan 0.000 0.436 100 P HA 0.130 nan 4.420 nan 0.000 0.274 100 P C -0.400 176.914 177.300 0.023 0.000 1.231 100 P CA -0.265 62.845 63.100 0.016 0.000 0.790 100 P CB 1.272 32.987 31.700 0.025 0.000 0.951 101 V N 0.480 120.405 119.914 0.019 0.000 2.715 101 V HA 0.485 3.984 4.120 -1.035 0.000 0.299 101 V C 1.179 177.293 176.094 0.034 0.000 1.054 101 V CA 1.011 63.325 62.300 0.023 0.000 1.077 101 V CB -0.137 31.695 31.823 0.015 0.000 0.972 101 V HN 1.024 nan 8.190 nan 0.000 0.484 102 G N 3.387 112.212 108.800 0.042 0.000 2.175 102 G HA2 -0.269 3.070 3.960 -1.035 0.000 0.244 102 G HA3 -0.269 3.070 3.960 -1.035 0.000 0.244 102 G C 0.296 175.241 174.900 0.075 0.000 0.982 102 G CA 0.448 45.580 45.100 0.054 0.000 0.641 102 G HN 1.227 nan 8.290 nan 0.000 0.527 103 K N 0.198 120.644 120.400 0.076 0.000 2.298 103 K HA 0.475 4.174 4.320 -1.035 0.000 0.280 103 K C 0.441 177.112 176.600 0.119 0.000 1.032 103 K CA -0.909 55.442 56.287 0.106 0.000 0.958 103 K CB 0.238 32.798 32.500 0.100 0.000 0.978 103 K HN 0.256 nan 8.250 nan 0.000 0.472 104 Y N 5.116 125.456 120.300 0.067 0.000 2.610 104 Y HA 0.260 4.178 4.550 -1.054 0.000 0.332 104 Y C -0.930 175.017 175.900 0.078 0.000 1.201 104 Y CA 0.316 58.455 58.100 0.066 0.000 1.465 104 Y CB 0.410 38.900 38.460 0.050 0.000 1.283 104 Y HN 0.504 nan 8.280 nan 0.000 0.563 105 L N 5.591 126.210 121.223 -1.006 0.000 2.591 105 L HA 0.389 4.108 4.340 -1.035 0.000 0.257 105 L C -1.301 175.183 176.870 -0.642 0.000 0.935 105 L CA -0.500 53.976 54.840 -0.607 0.000 0.873 105 L CB 2.185 44.172 42.059 -0.120 0.000 1.397 105 L HN 0.816 nan 8.230 nan 0.000 0.414 106 S N 1.715 117.186 115.700 -0.381 0.000 2.600 106 S HA 0.743 4.592 4.470 -1.035 0.000 0.300 106 S C -1.167 173.333 174.600 -0.168 0.000 1.087 106 S CA -0.615 57.451 58.200 -0.224 0.000 0.965 106 S CB 2.437 65.569 63.200 -0.115 0.000 1.089 106 S HN 0.410 nan 8.310 nan 0.000 0.496 107 F N 1.620 121.270 119.950 -0.501 0.000 2.496 107 F HA 0.543 4.465 4.527 -1.009 0.000 0.341 107 F C -0.687 174.817 175.800 -0.494 0.000 1.134 107 F CA -0.683 56.859 58.000 -0.763 0.000 0.968 107 F CB 1.393 39.429 39.000 -1.607 0.000 1.205 107 F HN 0.654 nan 8.300 nan 0.000 0.436 108 T N 7.572 121.716 114.554 -0.682 0.000 2.728 108 T HA 0.400 4.129 4.350 -1.035 0.000 0.296 108 T C -0.048 174.027 174.700 -1.043 0.000 0.940 108 T CA -0.340 61.284 62.100 -0.793 0.000 1.013 108 T CB 0.389 69.006 68.868 -0.418 0.000 0.912 108 T HN 0.363 nan 8.240 nan 0.000 0.484 109 L N 4.856 125.397 121.223 -1.138 0.000 2.514 109 L HA 0.242 3.961 4.340 -1.035 0.000 0.280 109 L C 0.687 177.296 176.870 -0.435 0.000 1.223 109 L CA 0.518 54.858 54.840 -0.833 0.000 0.864 109 L CB 0.055 41.791 42.059 -0.539 0.000 1.118 109 L HN 0.780 nan 8.230 nan 0.000 0.494 110 D N -0.061 120.228 120.400 -0.184 0.000 2.566 110 D HA 0.286 4.306 4.640 -1.035 0.000 0.254 110 D C -0.475 175.804 176.300 -0.034 0.000 1.090 110 D CA -0.468 53.426 54.000 -0.177 0.000 1.034 110 D CB 0.520 41.345 40.800 0.042 0.000 1.434 110 D HN 0.413 nan 8.370 nan 0.000 0.509 111 Y N -0.420 119.945 120.300 0.109 0.000 2.607 111 Y HA 0.282 4.219 4.550 -1.021 0.000 0.266 111 Y C 0.931 176.864 175.900 0.054 0.000 1.178 111 Y CA -0.573 57.581 58.100 0.090 0.000 1.226 111 Y CB 0.705 39.201 38.460 0.060 0.000 1.144 111 Y HN 0.152 nan 8.280 nan 0.000 0.528 112 V N -1.955 118.057 119.914 0.164 0.000 2.806 112 V HA 0.008 3.507 4.120 -1.035 0.000 0.239 112 V C -0.394 175.551 176.094 -0.249 0.000 1.113 112 V CA 0.523 62.778 62.300 -0.074 0.000 1.137 112 V CB 0.043 31.790 31.823 -0.127 0.000 0.865 112 V HN 0.046 nan 8.190 nan 0.000 0.482 113 Y N 0.688 121.100 120.300 0.187 0.000 2.352 113 Y HA 0.598 4.525 4.550 -1.039 0.000 0.339 113 Y C -2.386 173.663 175.900 0.249 0.000 0.992 113 Y CA -3.187 55.023 58.100 0.183 0.000 1.100 113 Y CB 0.631 39.191 38.460 0.167 0.000 1.192 113 Y HN 0.098 nan 8.280 nan 0.000 0.458 114 P HA 0.116 nan 4.420 nan 0.000 0.270 114 P C -0.972 176.524 177.300 0.327 0.000 1.223 114 P CA -0.033 63.205 63.100 0.230 0.000 0.785 114 P CB 0.449 32.202 31.700 0.087 0.000 0.923 115 F N -2.347 117.687 119.950 0.139 0.000 2.640 115 F HA 0.824 4.740 4.527 -1.019 0.000 0.324 115 F C -0.401 175.428 175.800 0.047 0.000 1.077 115 F CA -1.060 56.988 58.000 0.079 0.000 0.965 115 F CB 1.299 40.356 39.000 0.095 0.000 1.351 115 F HN 0.297 nan 8.300 nan 0.000 0.487 116 T N 0.570 115.180 114.554 0.093 0.000 2.887 116 T HA 0.729 4.458 4.350 -1.035 0.000 0.288 116 T C -1.087 173.645 174.700 0.053 0.000 1.021 116 T CA -0.635 61.430 62.100 -0.059 0.000 1.000 116 T CB 1.224 70.052 68.868 -0.066 0.000 1.034 116 T HN 0.699 nan 8.240 nan 0.000 0.467 117 I N 3.846 124.384 120.570 -0.054 0.000 2.404 117 I HA 0.475 4.024 4.170 -1.035 0.000 0.293 117 I C -0.398 175.676 176.117 -0.071 0.000 0.992 117 I CA -1.098 60.193 61.300 -0.015 0.000 1.149 117 I CB 1.780 39.746 38.000 -0.055 0.000 1.315 117 I HN 0.569 nan 8.210 nan 0.000 0.446 118 I N 6.580 127.127 120.570 -0.038 0.000 2.355 118 I HA 0.395 3.944 4.170 -1.035 0.000 0.288 118 I C -0.282 175.816 176.117 -0.033 0.000 0.999 118 I CA -0.482 60.791 61.300 -0.046 0.000 1.163 118 I CB 1.380 39.365 38.000 -0.024 0.000 1.316 118 I HN 0.480 nan 8.210 nan 0.000 0.454 119 K N 5.155 125.533 120.400 -0.037 0.000 2.535 119 K HA 0.325 4.024 4.320 -1.035 0.000 0.250 119 K C -0.046 176.574 176.600 0.033 0.000 0.948 119 K CA -0.588 55.700 56.287 0.002 0.000 0.796 119 K CB 1.820 34.322 32.500 0.003 0.000 1.216 119 K HN 0.435 nan 8.250 nan 0.000 0.432 120 Q N 0.898 120.723 119.800 0.042 0.000 2.398 120 Q HA -0.018 3.701 4.340 -1.035 0.000 0.204 120 Q C 0.049 176.090 176.000 0.068 0.000 0.932 120 Q CA 0.840 56.670 55.803 0.045 0.000 0.916 120 Q CB -0.034 28.721 28.738 0.027 0.000 1.024 120 Q HN 0.681 nan 8.270 nan 0.000 0.504 121 N N -0.996 117.759 118.700 0.091 0.000 2.644 121 N HA 0.195 4.314 4.740 -1.035 0.000 0.313 121 N C -1.191 174.409 175.510 0.150 0.000 1.863 121 N CA -0.351 52.756 53.050 0.094 0.000 0.918 121 N CB -0.102 38.419 38.487 0.057 0.000 1.320 121 N HN -0.092 nan 8.380 nan 0.000 0.490 122 F N 2.853 122.809 119.950 0.010 0.000 2.405 122 F HA 0.257 4.162 4.527 -1.037 0.000 0.358 122 F C 0.251 176.061 175.800 0.016 0.000 1.151 122 F CA -0.991 57.014 58.000 0.008 0.000 1.161 122 F CB 0.113 39.108 39.000 -0.007 0.000 1.245 122 F HN 0.337 nan 8.300 nan 0.000 0.545 123 N N 3.385 121.891 118.700 -0.323 0.000 2.405 123 N HA 0.213 4.332 4.740 -1.035 0.000 0.269 123 N C 0.450 175.734 175.510 -0.376 0.000 1.249 123 N CA -0.638 52.269 53.050 -0.240 0.000 0.974 123 N CB 0.655 39.096 38.487 -0.077 0.000 1.204 123 N HN 0.322 nan 8.380 nan 0.000 0.565 124 K N -1.000 119.296 120.400 -0.174 0.000 2.217 124 K HA 0.178 3.877 4.320 -1.035 0.000 0.202 124 K C 0.077 176.615 176.600 -0.102 0.000 1.051 124 K CA 0.386 56.586 56.287 -0.144 0.000 0.952 124 K CB -0.427 32.044 32.500 -0.048 0.000 0.736 124 K HN 0.514 nan 8.250 nan 0.000 0.453 128 K N 0.989 121.252 120.400 -0.228 0.000 2.026 128 K HA -0.017 3.682 4.320 -1.035 0.000 0.208 128 K C 1.967 178.428 176.600 -0.231 0.000 1.048 128 K CA 1.651 57.813 56.287 -0.208 0.000 0.929 128 K CB -0.004 32.354 32.500 -0.237 0.000 0.713 128 K HN 0.194 nan 8.250 nan 0.000 0.439 129 L N 0.612 121.617 121.223 -0.364 0.000 2.042 129 L HA -0.220 3.499 4.340 -1.035 0.000 0.210 129 L C 2.444 179.235 176.870 -0.131 0.000 1.076 129 L CA 0.753 55.421 54.840 -0.286 0.000 0.749 129 L CB -0.430 41.410 42.059 -0.365 0.000 0.893 129 L HN 0.200 nan 8.230 nan 0.000 0.432 130 L N -0.101 121.075 121.223 -0.079 0.000 2.072 130 L HA -0.132 3.587 4.340 -1.035 0.000 0.205 130 L C 2.227 179.095 176.870 -0.003 0.000 1.079 130 L CA 1.660 56.500 54.840 -0.000 0.000 0.752 130 L CB -0.665 41.451 42.059 0.095 0.000 0.906 130 L HN 0.190 nan 8.230 nan 0.000 0.436 131 N N 0.193 118.887 118.700 -0.009 0.000 2.084 131 N HA -0.193 3.926 4.740 -1.035 0.000 0.190 131 N C 1.736 177.237 175.510 -0.015 0.000 1.030 131 N CA 1.686 54.730 53.050 -0.009 0.000 0.849 131 N CB -0.230 38.249 38.487 -0.013 0.000 1.012 131 N HN 0.492 nan 8.380 nan 0.000 0.423 132 E N 0.591 120.771 120.200 -0.034 0.000 2.097 132 E HA -0.132 3.597 4.350 -1.035 0.000 0.196 132 E C 1.743 178.345 176.600 0.003 0.000 1.000 132 E CA 1.221 57.609 56.400 -0.019 0.000 0.804 132 E CB -0.154 29.524 29.700 -0.036 0.000 0.740 132 E HN 0.374 nan 8.360 nan 0.000 0.454 133 A N 0.172 122.991 122.820 -0.002 0.000 2.125 133 A HA -0.160 3.539 4.320 -1.035 0.000 0.219 133 A C 2.063 179.655 177.584 0.014 0.000 1.156 133 A CA 0.884 52.929 52.037 0.014 0.000 0.671 133 A CB -0.388 18.621 19.000 0.015 0.000 0.794 133 A HN 0.351 nan 8.150 nan 0.000 0.459 134 C N -1.162 118.144 119.300 0.010 0.000 2.780 134 C HA 0.169 4.008 4.460 -1.035 0.000 0.267 134 C C 1.158 176.158 174.990 0.016 0.000 1.266 134 C CA -0.343 58.680 59.018 0.008 0.000 1.709 134 C CB -1.784 25.958 27.740 0.003 0.000 1.975 134 C HN 0.689 nan 8.230 nan 0.000 0.582 135 N N 1.776 120.495 118.700 0.031 0.000 2.602 135 N HA 0.215 4.334 4.740 -1.035 0.000 0.238 135 N C 1.297 176.837 175.510 0.050 0.000 1.084 135 N CA -0.228 52.857 53.050 0.058 0.000 0.952 135 N CB 0.217 38.763 38.487 0.098 0.000 1.244 135 N HN 0.385 nan 8.380 nan 0.000 0.512 136 I N 1.435 122.015 120.570 0.017 0.000 2.113 136 I HA -0.337 3.212 4.170 -1.035 0.000 0.242 136 I C 2.032 178.125 176.117 -0.040 0.000 1.064 136 I CA 1.546 62.838 61.300 -0.012 0.000 1.320 136 I CB -0.664 37.322 38.000 -0.024 0.000 1.028 136 I HN 0.628 nan 8.210 nan 0.000 0.406 137 E N 0.715 120.873 120.200 -0.071 0.000 2.274 137 E HA -0.190 3.539 4.350 -1.035 0.000 0.194 137 E C 1.521 177.926 176.600 -0.325 0.000 0.996 137 E CA 1.155 57.432 56.400 -0.206 0.000 0.840 137 E CB -0.361 29.176 29.700 -0.272 0.000 0.772 137 E HN 0.667 nan 8.360 nan 0.000 0.491 138 Y N 0.393 120.666 120.300 -0.046 0.000 2.467 138 Y HA 0.247 4.176 4.550 -1.036 0.000 0.250 138 Y C 1.973 177.846 175.900 -0.045 0.000 1.155 138 Y CA -0.301 57.767 58.100 -0.053 0.000 1.249 138 Y CB 0.679 39.108 38.460 -0.052 0.000 1.146 138 Y HN -0.055 nan 8.280 nan 0.000 0.524 139 K N 0.245 120.688 120.400 0.072 0.000 2.057 139 K HA -0.133 3.566 4.320 -1.035 0.000 0.207 139 K C 1.720 178.338 176.600 0.031 0.000 1.049 139 K CA 1.862 58.178 56.287 0.048 0.000 0.931 139 K CB -0.070 32.445 32.500 0.024 0.000 0.714 139 K HN 0.040 nan 8.250 nan 0.000 0.440 140 S N 0.999 116.700 115.700 0.001 0.000 2.561 140 S HA -0.039 3.810 4.470 -1.035 0.000 0.225 140 S C -0.446 174.137 174.600 -0.028 0.000 0.977 140 S CA 0.705 58.894 58.200 -0.020 0.000 0.926 140 S CB -0.209 62.967 63.200 -0.041 0.000 0.769 140 S HN 0.387 nan 8.310 nan 0.000 0.533 141 D N 1.670 122.078 120.400 0.013 0.000 2.708 141 D HA -0.111 3.908 4.640 -1.035 0.000 0.236 141 D C -0.624 175.654 176.300 -0.035 0.000 1.146 141 D CA 1.090 55.105 54.000 0.025 0.000 0.662 141 D CB -1.580 39.214 40.800 -0.011 0.000 1.059 141 D HN 0.322 nan 8.370 nan 0.000 0.428 142 T N -0.465 114.054 114.554 -0.058 0.000 2.921 142 T HA 0.718 4.447 4.350 -1.035 0.000 0.297 142 T C 0.001 174.627 174.700 -0.123 0.000 1.013 142 T CA -0.161 61.883 62.100 -0.093 0.000 0.990 142 T CB 2.232 71.049 68.868 -0.086 0.000 1.023 142 T HN 0.259 nan 8.240 nan 0.000 0.447 143 A N 2.073 124.814 122.820 -0.132 0.000 2.347 143 A HA 1.064 4.763 4.320 -1.035 0.000 0.301 143 A C -0.768 176.765 177.584 -0.086 0.000 1.163 143 A CA -0.874 51.079 52.037 -0.140 0.000 0.860 143 A CB 1.280 20.170 19.000 -0.183 0.000 1.367 143 A HN 1.280 nan 8.150 nan 0.000 0.461 144 A N -0.707 122.074 122.820 -0.065 0.000 2.547 144 A HA 0.606 4.305 4.320 -1.035 0.000 0.297 144 A C -1.583 175.996 177.584 -0.009 0.000 1.056 144 A CA -0.316 51.708 52.037 -0.022 0.000 0.688 144 A CB 1.271 20.261 19.000 -0.016 0.000 1.282 144 A HN 1.315 nan 8.150 nan 0.000 0.400 145 V N 2.761 122.684 119.914 0.014 0.000 2.350 145 V HA 0.498 3.997 4.120 -1.035 0.000 0.285 145 V C -0.131 175.977 176.094 0.024 0.000 1.014 145 V CA -0.542 61.770 62.300 0.019 0.000 0.831 145 V CB 1.283 33.120 31.823 0.023 0.000 1.000 145 V HN 0.846 nan 8.190 nan 0.000 0.433 146 V N 5.274 125.213 119.914 0.041 0.000 2.472 146 V HA 0.749 4.248 4.120 -1.035 0.000 0.290 146 V C -0.549 175.564 176.094 0.030 0.000 1.037 146 V CA -0.703 61.623 62.300 0.043 0.000 0.908 146 V CB 1.136 32.994 31.823 0.058 0.000 0.985 146 V HN 0.604 nan 8.190 nan 0.000 0.454 147 L N 2.944 124.166 121.223 -0.001 0.000 2.409 147 L HA 0.797 4.516 4.340 -1.035 0.000 0.262 147 L C -0.336 176.442 176.870 -0.154 0.000 0.992 147 L CA -0.714 54.081 54.840 -0.076 0.000 0.817 147 L CB 1.342 43.406 42.059 0.009 0.000 1.350 147 L HN 0.715 nan 8.230 nan 0.000 0.411 148 Q N -0.137 119.461 119.800 -0.337 0.000 2.934 148 Q HA 0.408 4.127 4.340 -1.035 0.000 0.219 148 Q C 0.873 176.349 176.000 -0.873 0.000 1.024 148 Q CA -0.309 55.235 55.803 -0.433 0.000 0.928 148 Q CB 1.209 29.752 28.738 -0.325 0.000 1.594 148 Q HN 0.700 nan 8.270 nan 0.000 0.485 149 E N -1.218 118.523 120.200 -0.764 0.000 2.051 149 E HA -0.110 3.619 4.350 -1.035 0.000 0.192 149 E C 0.484 176.623 176.600 -0.767 0.000 0.991 149 E CA 1.420 57.320 56.400 -0.834 0.000 0.799 149 E CB -0.217 29.319 29.700 -0.272 0.000 0.748 149 E HN 0.671 nan 8.360 nan 0.000 0.449 150 G N 0.218 108.655 108.800 -0.606 0.000 3.735 150 G HA2 0.281 3.620 3.960 -1.035 0.000 0.283 150 G HA3 0.281 3.620 3.960 -1.035 0.000 0.283 150 G C -0.202 174.370 174.900 -0.547 0.000 1.007 150 G CA -0.381 44.279 45.100 -0.734 0.000 0.821 150 G HN 0.190 nan 8.290 nan 0.000 0.505 151 I N 0.721 121.055 120.570 -0.393 0.000 2.534 151 I HA 0.701 4.250 4.170 -1.035 0.000 0.288 151 I C -1.145 174.795 176.117 -0.294 0.000 1.077 151 I CA -1.047 60.074 61.300 -0.298 0.000 1.051 151 I CB 2.105 39.842 38.000 -0.439 0.000 1.234 151 I HN 0.028 nan 8.210 nan 0.000 0.425 152 A N 6.574 129.205 122.820 -0.315 0.000 2.355 152 A HA 0.699 4.398 4.320 -1.035 0.000 0.317 152 A C -1.373 175.899 177.584 -0.520 0.000 1.094 152 A CA -0.462 51.358 52.037 -0.362 0.000 0.764 152 A CB 0.864 19.642 19.000 -0.370 0.000 1.230 152 A HN 0.767 nan 8.150 nan 0.000 0.448 153 H N 2.218 121.225 119.070 -0.105 0.000 2.762 153 H HA 0.328 4.263 4.556 -1.035 0.000 0.310 153 H C -0.985 174.304 175.328 -0.064 0.000 1.004 153 H CA -0.453 55.551 56.048 -0.073 0.000 1.267 153 H CB 1.332 31.058 29.762 -0.059 0.000 1.437 153 H HN 0.339 nan 8.280 nan 0.000 0.498 154 V N 4.196 124.124 119.914 0.023 0.000 2.408 154 V HA 0.090 3.589 4.120 -1.035 0.000 0.267 154 V C 0.602 176.689 176.094 -0.012 0.000 1.047 154 V CA -0.124 62.172 62.300 -0.007 0.000 0.937 154 V CB -0.008 31.797 31.823 -0.029 0.000 0.999 154 V HN 0.816 nan 8.190 nan 0.000 0.472 155 C N 5.419 124.700 119.300 -0.032 0.000 2.719 155 C HA 0.707 4.546 4.460 -1.035 0.000 0.327 155 C C -0.058 174.863 174.990 -0.114 0.000 1.238 155 C CA -1.020 57.962 59.018 -0.060 0.000 1.727 155 C CB 1.635 29.348 27.740 -0.046 0.000 2.256 155 C HN 0.719 nan 8.230 nan 0.000 0.489 156 L N 1.560 122.692 121.223 -0.150 0.000 2.329 156 L HA 0.697 4.416 4.340 -1.035 0.000 0.279 156 L C -0.765 176.010 176.870 -0.158 0.000 1.014 156 L CA -0.426 54.285 54.840 -0.215 0.000 0.814 156 L CB 1.562 43.412 42.059 -0.350 0.000 1.257 156 L HN 0.406 nan 8.230 nan 0.000 0.424 157 V N 1.236 121.064 119.914 -0.143 0.000 2.459 157 V HA 0.503 4.002 4.120 -1.035 0.000 0.295 157 V C 0.388 176.424 176.094 -0.096 0.000 1.029 157 V CA -0.525 61.715 62.300 -0.099 0.000 0.874 157 V CB 1.673 33.453 31.823 -0.072 0.000 0.985 157 V HN 0.914 nan 8.190 nan 0.000 0.438 158 T N 0.394 114.901 114.554 -0.077 0.000 2.889 158 T HA 0.303 4.032 4.350 -1.035 0.000 0.278 158 T C 1.189 175.863 174.700 -0.044 0.000 0.995 158 T CA 0.133 62.196 62.100 -0.062 0.000 0.966 158 T CB 1.496 70.328 68.868 -0.061 0.000 1.237 158 T HN 0.671 nan 8.240 nan 0.000 0.591 159 S N -0.341 115.338 115.700 -0.035 0.000 2.561 159 S HA 0.030 3.879 4.470 -1.035 0.000 0.225 159 S C 1.671 176.256 174.600 -0.024 0.000 0.977 159 S CA 0.644 58.829 58.200 -0.024 0.000 0.926 159 S CB -0.651 62.539 63.200 -0.017 0.000 0.769 159 S HN 0.980 nan 8.310 nan 0.000 0.533 160 S N 0.079 115.760 115.700 -0.030 0.000 2.631 160 S HA 0.365 4.214 4.470 -1.035 0.000 0.246 160 S C 0.450 175.033 174.600 -0.028 0.000 1.068 160 S CA 0.218 58.402 58.200 -0.027 0.000 0.995 160 S CB 0.240 63.420 63.200 -0.032 0.000 0.944 160 S HN 0.692 nan 8.310 nan 0.000 0.529 161 S N 0.181 115.859 115.700 -0.035 0.000 2.625 161 S HA 0.719 4.568 4.470 -1.035 0.000 0.271 161 S C -1.114 173.458 174.600 -0.047 0.000 1.161 161 S CA -0.619 57.558 58.200 -0.038 0.000 0.820 161 S CB 1.460 64.637 63.200 -0.039 0.000 1.137 161 S HN 0.088 nan 8.310 nan 0.000 0.470 162 T N 1.507 116.032 114.554 -0.048 0.000 2.797 162 T HA 0.590 4.319 4.350 -1.035 0.000 0.279 162 T C -0.613 174.050 174.700 -0.061 0.000 0.991 162 T CA -0.421 61.645 62.100 -0.057 0.000 0.979 162 T CB 0.537 69.374 68.868 -0.052 0.000 0.943 162 T HN 0.572 nan 8.240 nan 0.000 0.444 163 I N 3.967 124.492 120.570 -0.075 0.000 2.371 163 I HA 0.268 3.817 4.170 -1.035 0.000 0.282 163 I C -0.277 175.801 176.117 -0.065 0.000 1.031 163 I CA -0.909 60.347 61.300 -0.073 0.000 1.180 163 I CB 1.224 39.165 38.000 -0.098 0.000 1.336 163 I HN 0.389 nan 8.210 nan 0.000 0.467 164 L N 8.008 129.207 121.223 -0.041 0.000 2.462 164 L HA 0.147 3.866 4.340 -1.035 0.000 0.272 164 L C 0.769 177.629 176.870 -0.017 0.000 1.166 164 L CA 0.889 55.721 54.840 -0.014 0.000 0.880 164 L CB 0.113 42.181 42.059 0.014 0.000 1.142 164 L HN 0.483 nan 8.230 nan 0.000 0.473 165 K N 3.382 123.771 120.400 -0.019 0.000 2.373 165 K HA 0.201 3.900 4.320 -1.035 0.000 0.200 165 K C -0.373 176.223 176.600 -0.006 0.000 1.054 165 K CA 0.078 56.350 56.287 -0.025 0.000 1.065 165 K CB 0.594 33.064 32.500 -0.050 0.000 0.886 165 K HN 0.761 nan 8.250 nan 0.000 0.546 166 Q N 0.558 120.364 119.800 0.009 0.000 2.913 166 Q HA 0.117 3.836 4.340 -1.035 0.000 0.213 166 Q C -2.029 173.976 176.000 0.008 0.000 0.981 166 Q CA -0.264 55.543 55.803 0.007 0.000 1.133 166 Q CB 1.027 29.760 28.738 -0.008 0.000 1.839 166 Q HN -0.196 nan 8.270 nan 0.000 0.540 167 K N 4.726 125.131 120.400 0.009 0.000 2.221 167 K HA 0.626 4.325 4.320 -1.035 0.000 0.258 167 K C -1.020 175.547 176.600 -0.056 0.000 0.944 167 K CA -0.584 55.687 56.287 -0.026 0.000 0.823 167 K CB 1.056 33.581 32.500 0.042 0.000 1.113 167 K HN 0.773 nan 8.250 nan 0.000 0.431 168 I N 2.322 122.814 120.570 -0.131 0.000 2.509 168 I HA 0.332 3.881 4.170 -1.035 0.000 0.293 168 I C -0.643 175.461 176.117 -0.022 0.000 1.020 168 I CA -0.679 60.578 61.300 -0.072 0.000 1.088 168 I CB 2.229 40.114 38.000 -0.192 0.000 1.267 168 I HN 0.570 nan 8.210 nan 0.000 0.430 169 E N 6.094 126.348 120.200 0.090 0.000 2.313 169 E HA 0.538 4.267 4.350 -1.035 0.000 0.280 169 E C -1.898 174.842 176.600 0.233 0.000 0.898 169 E CA -0.463 55.977 56.400 0.067 0.000 0.803 169 E CB 1.824 31.562 29.700 0.064 0.000 1.286 169 E HN 0.536 nan 8.360 nan 0.000 0.401 182 L N 3.514 124.695 121.223 -0.070 0.000 2.700 182 L HA 0.303 4.022 4.340 -1.035 0.000 0.234 182 L C 1.812 178.665 176.870 -0.029 0.000 1.156 182 L CA 0.424 55.199 54.840 -0.109 0.000 0.946 182 L CB 0.127 42.029 42.059 -0.262 0.000 1.216 182 L HN 0.554 nan 8.230 nan 0.000 0.493 183 K N 0.421 120.838 120.400 0.028 0.000 2.004 183 K HA 0.155 3.854 4.320 -1.035 0.000 0.217 183 K C -0.073 176.656 176.600 0.216 0.000 1.026 183 K CA 1.093 57.432 56.287 0.088 0.000 0.979 183 K CB 0.190 32.744 32.500 0.090 0.000 0.818 183 K HN -0.029 nan 8.250 nan 0.000 0.447 184 F N -0.307 119.663 119.950 0.034 0.000 2.765 184 F HA 0.265 4.171 4.527 -1.035 0.000 0.313 184 F C -2.291 173.550 175.800 0.069 0.000 1.136 184 F CA -1.007 57.028 58.000 0.058 0.000 0.952 184 F CB 1.921 40.945 39.000 0.040 0.000 1.268 184 F HN 0.082 nan 8.300 nan 0.000 0.441 185 D N 1.853 121.659 120.400 -0.990 0.000 2.623 185 D HA 0.304 4.323 4.640 -1.035 0.000 0.241 185 D C 0.016 175.813 176.300 -0.840 0.000 1.241 185 D CA -0.254 53.398 54.000 -0.579 0.000 0.788 185 D CB 2.053 42.715 40.800 -0.230 0.000 1.413 185 D HN 0.521 nan 8.370 nan 0.000 0.429 186 E N 1.006 121.022 120.200 -0.307 0.000 2.051 186 E HA -0.062 3.667 4.350 -1.035 0.000 0.189 186 E C 1.370 177.933 176.600 -0.062 0.000 0.979 186 E CA 0.910 57.227 56.400 -0.137 0.000 0.803 186 E CB 0.011 29.717 29.700 0.009 0.000 0.761 186 E HN 0.286 nan 8.360 nan 0.000 0.451 187 K N 0.424 120.807 120.400 -0.029 0.000 2.089 187 K HA -0.139 3.560 4.320 -1.035 0.000 0.210 187 K C 2.229 178.877 176.600 0.079 0.000 1.048 187 K CA 2.203 58.531 56.287 0.068 0.000 0.926 187 K CB -0.588 31.926 32.500 0.024 0.000 0.714 187 K HN 0.339 nan 8.250 nan 0.000 0.448 188 T N -2.238 112.285 114.554 -0.052 0.000 3.057 188 T HA 0.100 3.829 4.350 -1.035 0.000 0.254 188 T C 1.533 176.304 174.700 0.119 0.000 1.094 188 T CA 0.202 62.282 62.100 -0.034 0.000 1.088 188 T CB 0.147 69.006 68.868 -0.016 0.000 0.934 188 T HN -0.018 nan 8.240 nan 0.000 0.497 189 E N 1.387 121.597 120.200 0.016 0.000 2.230 189 E HA 0.073 3.802 4.350 -1.035 0.000 0.192 189 E C 2.016 178.723 176.600 0.178 0.000 0.987 189 E CA 0.526 57.002 56.400 0.127 0.000 0.841 189 E CB 0.050 29.743 29.700 -0.012 0.000 0.783 189 E HN 0.584 nan 8.360 nan 0.000 0.481 190 K N -0.191 120.314 120.400 0.176 0.000 2.155 190 K HA -0.078 3.621 4.320 -1.035 0.000 0.203 190 K C 1.974 178.748 176.600 0.290 0.000 1.052 190 K CA 0.516 56.943 56.287 0.234 0.000 0.948 190 K CB -0.133 32.523 32.500 0.261 0.000 0.728 190 K HN 0.017 nan 8.250 nan 0.000 0.448 191 F N 1.104 121.042 119.950 -0.020 0.000 2.031 191 F HA -0.255 3.651 4.527 -1.035 0.000 0.295 191 F C 1.875 177.518 175.800 -0.263 0.000 1.133 191 F CA 1.503 59.240 58.000 -0.437 0.000 1.188 191 F CB -0.753 37.778 39.000 -0.782 0.000 0.974 191 F HN -0.039 nan 8.300 nan 0.000 0.473 192 Y N 0.377 120.650 120.300 -0.045 0.000 2.081 192 Y HA -0.314 3.615 4.550 -1.035 0.000 0.280 192 Y C 2.668 178.630 175.900 0.104 0.000 1.163 192 Y CA 2.101 60.170 58.100 -0.052 0.000 1.135 192 Y CB -0.713 37.825 38.460 0.131 0.000 0.970 192 Y HN 0.050 nan 8.280 nan 0.000 0.498 193 K N 0.059 120.647 120.400 0.313 0.000 2.209 193 K HA -0.171 3.528 4.320 -1.035 0.000 0.204 193 K C 2.149 178.798 176.600 0.082 0.000 1.048 193 K CA 0.856 57.191 56.287 0.079 0.000 0.940 193 K CB -0.223 32.161 32.500 -0.193 0.000 0.729 193 K HN 0.323 nan 8.250 nan 0.000 0.451 194 A N 0.975 123.820 122.820 0.042 0.000 1.872 194 A HA -0.106 3.593 4.320 -1.035 0.000 0.214 194 A C 1.990 179.562 177.584 -0.020 0.000 1.187 194 A CA 1.195 53.244 52.037 0.021 0.000 0.614 194 A CB -0.476 18.548 19.000 0.039 0.000 0.826 194 A HN 0.253 nan 8.150 nan 0.000 0.442 195 I N -1.831 118.665 120.570 -0.123 0.000 2.127 195 I HA -0.314 3.235 4.170 -1.035 0.000 0.241 195 I C 2.505 178.666 176.117 0.073 0.000 1.075 195 I CA 2.129 63.368 61.300 -0.102 0.000 1.334 195 I CB -0.615 37.260 38.000 -0.208 0.000 1.040 195 I HN 0.527 nan 8.210 nan 0.000 0.405 196 Y N 2.127 122.469 120.300 0.070 0.000 2.151 196 Y HA -0.359 3.570 4.550 -1.035 0.000 0.284 196 Y C 2.892 178.854 175.900 0.103 0.000 1.166 196 Y CA 2.042 60.229 58.100 0.144 0.000 1.163 196 Y CB -0.308 38.325 38.460 0.287 0.000 0.974 196 Y HN 0.301 nan 8.280 nan 0.000 0.511 197 S N 0.358 116.140 115.700 0.137 0.000 2.387 197 S HA 0.102 3.951 4.470 -1.035 0.000 0.226 197 S C 1.476 176.075 174.600 -0.002 0.000 1.026 197 S CA 0.133 58.358 58.200 0.042 0.000 0.972 197 S CB -1.137 62.109 63.200 0.078 0.000 0.814 197 S HN 0.513 nan 8.310 nan 0.000 0.477 201 K N 1.460 121.893 120.400 0.054 0.000 2.044 201 K HA -0.031 3.668 4.320 -1.035 0.000 0.204 201 K C 0.304 176.934 176.600 0.051 0.000 1.049 201 K CA 2.073 58.388 56.287 0.047 0.000 0.945 201 K CB 0.215 32.732 32.500 0.028 0.000 0.724 201 K HN 0.184 nan 8.250 nan 0.000 0.440 202 D N 0.161 120.582 120.400 0.035 0.000 2.369 202 D HA 0.130 4.149 4.640 -1.035 0.000 0.211 202 D C -0.122 176.178 176.300 0.001 0.000 1.077 202 D CA 0.173 54.183 54.000 0.016 0.000 0.842 202 D CB 0.564 41.360 40.800 -0.007 0.000 0.947 202 D HN 0.146 nan 8.370 nan 0.000 0.509 203 L N 0.665 121.871 121.223 -0.028 0.000 2.385 203 L HA 0.340 4.059 4.340 -1.035 0.000 0.273 203 L C -0.036 176.765 176.870 -0.115 0.000 0.990 203 L CA -0.780 53.974 54.840 -0.142 0.000 0.821 203 L CB 2.318 44.073 42.059 -0.508 0.000 1.279 203 L HN -0.270 nan 8.230 nan 0.000 0.412 204 N N 1.721 120.425 118.700 0.007 0.000 2.663 204 N HA 0.184 4.303 4.740 -1.035 0.000 0.250 204 N C 0.673 176.127 175.510 -0.093 0.000 1.129 204 N CA -0.323 52.689 53.050 -0.064 0.000 0.995 204 N CB 0.335 38.648 38.487 -0.290 0.000 1.324 204 N HN 0.443 nan 8.380 nan 0.000 0.512 205 F N 1.071 121.018 119.950 -0.005 0.000 2.192 205 F HA -0.218 3.688 4.527 -1.034 0.000 0.301 205 F C 1.902 177.688 175.800 -0.023 0.000 1.079 205 F CA 0.954 58.950 58.000 -0.006 0.000 1.303 205 F CB 0.004 39.014 39.000 0.016 0.000 1.024 205 F HN 0.512 nan 8.300 nan 0.000 0.494 206 D N 0.019 120.489 120.400 0.117 0.000 2.264 206 D HA -0.119 3.900 4.640 -1.035 0.000 0.208 206 D C 2.014 178.299 176.300 -0.025 0.000 0.966 206 D CA 0.949 54.976 54.000 0.044 0.000 0.864 206 D CB -0.192 40.621 40.800 0.021 0.000 0.933 206 D HN 0.365 nan 8.370 nan 0.000 0.499 207 K N 0.064 120.401 120.400 -0.105 0.000 2.128 207 K HA 0.101 3.800 4.320 -1.035 0.000 0.202 207 K C 0.990 177.561 176.600 -0.049 0.000 1.050 207 K CA 0.017 56.214 56.287 -0.149 0.000 0.966 207 K CB 0.291 32.527 32.500 -0.440 0.000 0.759 207 K HN 0.090 nan 8.250 nan 0.000 0.454 208 L N 1.833 123.037 121.223 -0.031 0.000 2.456 208 L HA 0.001 3.720 4.340 -1.035 0.000 0.272 208 L C 1.297 178.137 176.870 -0.051 0.000 1.189 208 L CA 0.366 55.188 54.840 -0.029 0.000 0.846 208 L CB 0.451 42.442 42.059 -0.114 0.000 1.111 208 L HN 0.065 nan 8.230 nan 0.000 0.475 209 K N 0.365 120.721 120.400 -0.074 0.000 2.464 209 K HA 0.213 3.912 4.320 -1.035 0.000 0.206 209 K C -0.230 176.297 176.600 -0.122 0.000 1.186 209 K CA 0.191 56.425 56.287 -0.089 0.000 0.990 209 K CB 1.156 33.589 32.500 -0.112 0.000 1.003 209 K HN 0.563 nan 8.250 nan 0.000 0.562 210 T N 2.057 116.530 114.554 -0.135 0.000 2.881 210 T HA 0.481 4.210 4.350 -1.035 0.000 0.291 210 T C -0.609 174.001 174.700 -0.151 0.000 0.990 210 T CA -0.451 61.569 62.100 -0.134 0.000 0.976 210 T CB 1.593 70.387 68.868 -0.124 0.000 0.970 210 T HN -0.012 nan 8.240 nan 0.000 0.438 211 I N 4.400 124.848 120.570 -0.203 0.000 2.390 211 I HA 0.418 3.968 4.170 -1.035 0.000 0.283 211 I C -0.257 175.862 176.117 0.003 0.000 1.016 211 I CA -0.742 60.446 61.300 -0.188 0.000 1.151 211 I CB 1.281 39.018 38.000 -0.438 0.000 1.293 211 I HN 0.483 nan 8.210 nan 0.000 0.458 212 I N 7.029 127.630 120.570 0.052 0.000 2.371 212 I HA 0.251 3.800 4.170 -1.035 0.000 0.290 212 I C -0.260 175.891 176.117 0.057 0.000 1.028 212 I CA -0.315 61.055 61.300 0.115 0.000 1.345 212 I CB 0.864 38.938 38.000 0.123 0.000 1.407 212 I HN 0.335 nan 8.210 nan 0.000 0.501 213 L N 7.517 128.750 121.223 0.016 0.000 2.294 213 L HA 0.500 4.219 4.340 -1.035 0.000 0.283 213 L C -0.540 176.276 176.870 -0.091 0.000 1.015 213 L CA -0.575 54.260 54.840 -0.009 0.000 0.831 213 L CB 1.102 43.166 42.059 0.009 0.000 1.217 213 L HN 0.712 nan 8.230 nan 0.000 0.420 214 C N 1.241 120.509 119.300 -0.053 0.000 2.698 214 C HA 0.993 4.832 4.460 -1.035 0.000 0.309 214 C C 0.048 175.025 174.990 -0.022 0.000 1.186 214 C CA -0.720 58.255 59.018 -0.073 0.000 1.474 214 C CB 1.079 28.768 27.740 -0.084 0.000 2.020 214 C HN 0.907 nan 8.230 nan 0.000 0.474 215 S N 0.840 116.526 115.700 -0.024 0.000 2.636 215 S HA 0.881 4.731 4.470 -1.035 0.000 0.268 215 S C -3.546 171.033 174.600 -0.034 0.000 1.159 215 S CA -0.926 57.289 58.200 0.025 0.000 0.815 215 S CB 0.933 64.243 63.200 0.184 0.000 1.130 215 S HN 0.609 nan 8.310 nan 0.000 0.471 216 P HA 0.545 nan 4.420 nan 0.000 0.276 216 P C 1.118 178.508 177.300 0.151 0.000 1.252 216 P CA 1.232 64.384 63.100 0.086 0.000 0.802 216 P CB 0.205 31.985 31.700 0.133 0.000 1.035 217 G N 0.500 109.325 108.800 0.041 0.000 2.582 217 G HA2 -0.327 3.012 3.960 -1.035 0.000 0.288 217 G HA3 -0.327 3.012 3.960 -1.035 0.000 0.288 217 G C 0.247 174.933 174.900 -0.357 0.000 1.247 217 G CA 0.199 45.149 45.100 -0.250 0.000 0.972 217 G HN 0.409 nan 8.290 nan 0.000 0.557 218 F N 0.387 120.133 119.950 -0.339 0.000 2.727 218 F HA 0.351 4.257 4.527 -1.035 0.000 0.302 218 F C 2.326 178.002 175.800 -0.206 0.000 1.097 218 F CA 0.414 58.261 58.000 -0.255 0.000 1.330 218 F CB -0.221 38.623 39.000 -0.260 0.000 1.084 218 F HN 0.417 nan 8.300 nan 0.000 0.578 219 Y N -0.016 120.404 120.300 0.200 0.000 2.145 219 Y HA -0.244 3.685 4.550 -1.035 0.000 0.286 219 Y C 2.563 178.547 175.900 0.140 0.000 1.145 219 Y CA 1.106 59.332 58.100 0.209 0.000 1.148 219 Y CB -0.904 37.672 38.460 0.193 0.000 0.981 219 Y HN 0.055 nan 8.280 nan 0.000 0.507 220 A N 0.402 123.346 122.820 0.206 0.000 1.883 220 A HA -0.251 3.448 4.320 -1.035 0.000 0.217 220 A C 2.097 179.686 177.584 0.008 0.000 1.186 220 A CA 2.089 54.173 52.037 0.079 0.000 0.624 220 A CB -0.645 18.361 19.000 0.011 0.000 0.822 220 A HN 0.390 nan 8.150 nan 0.000 0.444 221 K N -0.455 119.957 120.400 0.020 0.000 2.063 221 K HA -0.063 3.636 4.320 -1.035 0.000 0.208 221 K C 1.714 178.266 176.600 -0.079 0.000 1.048 221 K CA 1.647 57.928 56.287 -0.010 0.000 0.928 221 K CB -0.350 32.197 32.500 0.078 0.000 0.713 221 K HN 0.577 nan 8.250 nan 0.000 0.442 222 I N 0.642 121.165 120.570 -0.079 0.000 2.252 222 I HA -0.186 3.363 4.170 -1.035 0.000 0.245 222 I C 1.228 177.094 176.117 -0.418 0.000 1.102 222 I CA -0.033 61.113 61.300 -0.257 0.000 1.385 222 I CB -0.195 37.638 38.000 -0.279 0.000 1.064 222 I HN 0.139 nan 8.210 nan 0.000 0.414 226 K N 1.370 121.471 120.400 -0.499 0.000 2.032 226 K HA 0.024 3.723 4.320 -1.035 0.000 0.209 226 K C 2.239 178.262 176.600 -0.962 0.000 1.048 226 K CA 0.769 56.576 56.287 -0.799 0.000 0.927 226 K CB -0.159 31.930 32.500 -0.684 0.000 0.712 226 K HN 0.308 nan 8.250 nan 0.000 0.441 227 I N 0.294 120.552 120.570 -0.519 0.000 2.163 227 I HA -0.287 3.262 4.170 -1.035 0.000 0.243 227 I C 2.220 178.211 176.117 -0.210 0.000 1.085 227 I CA 1.280 62.433 61.300 -0.245 0.000 1.347 227 I CB -0.300 37.547 38.000 -0.255 0.000 1.044 227 I HN -0.050 nan 8.210 nan 0.000 0.408 228 F N 0.738 120.525 119.950 -0.271 0.000 2.186 228 F HA -0.205 3.700 4.527 -1.035 0.000 0.299 228 F C 2.657 178.321 175.800 -0.226 0.000 1.090 228 F CA 1.197 59.069 58.000 -0.212 0.000 1.307 228 F CB -1.093 37.781 39.000 -0.211 0.000 1.019 228 F HN 0.154 nan 8.300 nan 0.000 0.489 229 Q N -0.486 119.228 119.800 -0.143 0.000 2.002 229 Q HA -0.248 3.471 4.340 -1.035 0.000 0.204 229 Q C 2.330 178.250 176.000 -0.134 0.000 0.988 229 Q CA 2.121 57.809 55.803 -0.192 0.000 0.843 229 Q CB -0.422 28.121 28.738 -0.326 0.000 0.908 229 Q HN 0.327 nan 8.270 nan 0.000 0.420 230 Y N -0.002 120.127 120.300 -0.285 0.000 2.081 230 Y HA -0.256 3.673 4.550 -1.035 0.000 0.280 230 Y C 2.459 178.168 175.900 -0.318 0.000 1.163 230 Y CA 0.941 58.761 58.100 -0.466 0.000 1.135 230 Y CB -1.490 36.300 38.460 -1.116 0.000 0.970 230 Y HN 0.272 nan 8.280 nan 0.000 0.498 231 A N 0.208 123.012 122.820 -0.027 0.000 1.892 231 A HA -0.255 3.444 4.320 -1.035 0.000 0.218 231 A C 2.220 179.813 177.584 0.015 0.000 1.188 231 A CA 2.031 54.154 52.037 0.144 0.000 0.631 231 A CB -0.765 18.384 19.000 0.248 0.000 0.822 231 A HN 0.551 nan 8.150 nan 0.000 0.447 232 E N -0.379 119.789 120.200 -0.054 0.000 2.085 232 E HA -0.222 3.507 4.350 -1.035 0.000 0.194 232 E C 2.018 178.421 176.600 -0.328 0.000 0.994 232 E CA 1.400 57.686 56.400 -0.190 0.000 0.801 232 E CB -0.246 29.363 29.700 -0.151 0.000 0.743 232 E HN 0.766 nan 8.360 nan 0.000 0.453 233 E N 0.950 121.059 120.200 -0.150 0.000 2.035 233 E HA -0.237 3.492 4.350 -1.035 0.000 0.204 233 E C 1.907 178.499 176.600 -0.014 0.000 1.025 233 E CA 1.467 57.818 56.400 -0.081 0.000 0.835 233 E CB -0.215 29.487 29.700 0.003 0.000 0.764 233 E HN 0.324 nan 8.360 nan 0.000 0.457 234 E N -0.021 120.209 120.200 0.050 0.000 2.472 234 E HA -0.106 3.623 4.350 -1.035 0.000 0.200 234 E C -0.327 176.419 176.600 0.244 0.000 1.046 234 E CA 0.258 56.751 56.400 0.156 0.000 0.871 234 E CB -0.220 29.572 29.700 0.154 0.000 0.806 234 E HN 0.362 nan 8.360 nan 0.000 0.533 235 H N 0.016 119.119 119.070 0.055 0.000 2.713 235 H HA -0.152 3.783 4.556 -1.035 0.000 0.311 235 H C 0.057 175.415 175.328 0.050 0.000 1.175 235 H CA 0.266 56.341 56.048 0.044 0.000 1.143 235 H CB -1.891 27.890 29.762 0.031 0.000 1.434 235 H HN 0.180 nan 8.280 nan 0.000 0.418 236 N N 1.878 120.657 118.700 0.132 0.000 2.406 236 N HA -0.027 4.092 4.740 -1.035 0.000 0.269 236 N C 1.071 176.621 175.510 0.067 0.000 1.210 236 N CA 0.120 53.228 53.050 0.097 0.000 0.966 236 N CB 0.469 39.029 38.487 0.122 0.000 1.293 236 N HN 0.458 nan 8.380 nan 0.000 0.491 237 K N 2.636 123.073 120.400 0.062 0.000 2.366 237 K HA -0.093 3.606 4.320 -1.035 0.000 0.198 237 K C 1.348 177.978 176.600 0.050 0.000 1.044 237 K CA 0.660 56.983 56.287 0.060 0.000 0.973 237 K CB 0.238 32.777 32.500 0.065 0.000 0.767 237 K HN 0.601 nan 8.250 nan 0.000 0.475 238 K N 0.756 121.163 120.400 0.012 0.000 2.283 238 K HA -0.007 3.692 4.320 -1.035 0.000 0.202 238 K C 1.862 178.467 176.600 0.009 0.000 1.048 238 K CA 0.946 57.239 56.287 0.011 0.000 0.948 238 K CB -0.125 32.368 32.500 -0.012 0.000 0.742 238 K HN 0.070 nan 8.250 nan 0.000 0.458 239 I N 1.057 121.612 120.570 -0.025 0.000 2.556 239 I HA -0.106 3.443 4.170 -1.035 0.000 0.251 239 I C 2.076 178.348 176.117 0.259 0.000 1.105 239 I CA 0.461 61.857 61.300 0.159 0.000 1.436 239 I CB -0.140 37.951 38.000 0.152 0.000 1.139 239 I HN 0.015 nan 8.210 nan 0.000 0.438 240 L N 0.796 122.105 121.223 0.144 0.000 2.450 240 L HA -0.173 3.546 4.340 -1.035 0.000 0.224 240 L C 1.373 178.270 176.870 0.047 0.000 1.149 240 L CA 0.905 55.782 54.840 0.062 0.000 0.816 240 L CB -0.439 41.634 42.059 0.024 0.000 0.932 240 L HN 0.310 nan 8.230 nan 0.000 0.449 241 D N -1.124 119.331 120.400 0.091 0.000 2.380 241 D HA 0.005 4.024 4.640 -1.035 0.000 0.212 241 D C 0.911 177.282 176.300 0.118 0.000 1.021 241 D CA 0.445 54.496 54.000 0.085 0.000 0.884 241 D CB 0.160 41.010 40.800 0.082 0.000 1.001 241 D HN 0.248 nan 8.370 nan 0.000 0.506 242 N N 0.983 119.786 118.700 0.173 0.000 2.320 242 N HA 0.073 4.192 4.740 -1.035 0.000 0.237 242 N C 1.078 176.775 175.510 0.311 0.000 1.129 242 N CA -0.043 53.125 53.050 0.197 0.000 0.854 242 N CB 0.633 39.226 38.487 0.177 0.000 1.083 242 N HN 0.177 nan 8.380 nan 0.000 0.504 243 K N 0.391 121.010 120.400 0.365 0.000 2.218 243 K HA -0.093 3.606 4.320 -1.035 0.000 0.205 243 K C 1.428 178.348 176.600 0.533 0.000 1.046 243 K CA 0.837 57.491 56.287 0.612 0.000 0.933 243 K CB -0.144 32.483 32.500 0.212 0.000 0.728 243 K HN 0.188 nan 8.250 nan 0.000 0.454 247 F N 4.943 124.998 119.950 0.176 0.000 2.653 247 F HA 0.742 4.649 4.527 -1.034 0.000 0.327 247 F C -1.712 174.098 175.800 0.015 0.000 1.195 247 F CA -0.557 57.479 58.000 0.060 0.000 0.993 247 F CB 0.827 39.815 39.000 -0.021 0.000 1.259 247 F HN 0.317 nan 8.300 nan 0.000 0.478 248 I N 5.869 126.077 120.570 -0.603 0.000 2.385 248 I HA 0.778 4.328 4.170 -1.035 0.000 0.294 248 I C -0.099 175.450 176.117 -0.947 0.000 0.988 248 I CA -0.574 60.390 61.300 -0.561 0.000 1.265 248 I CB 1.510 39.360 38.000 -0.250 0.000 1.388 248 I HN 0.783 nan 8.210 nan 0.000 0.480 249 A N 5.110 127.519 122.820 -0.686 0.000 2.609 249 A HA 0.476 4.175 4.320 -1.035 0.000 0.291 249 A C -1.391 176.115 177.584 -0.130 0.000 1.096 249 A CA -0.582 51.095 52.037 -0.600 0.000 0.684 249 A CB 1.661 19.978 19.000 -1.138 0.000 1.282 249 A HN 0.787 nan 8.150 nan 0.000 0.412 250 H N 0.007 119.104 119.070 0.045 0.000 2.472 250 H HA 0.665 4.600 4.556 -1.035 0.000 0.335 250 H C -0.326 175.077 175.328 0.126 0.000 1.136 250 H CA 0.451 56.544 56.048 0.075 0.000 1.264 250 H CB 1.361 31.171 29.762 0.079 0.000 1.486 250 H HN 1.155 nan 8.280 nan 0.000 0.517 251 C N 2.177 121.028 119.300 -0.748 0.000 3.340 251 C HA 0.416 4.255 4.460 -1.035 0.000 0.333 251 C C 1.557 176.158 174.990 -0.648 0.000 1.464 251 C CA -0.149 58.558 59.018 -0.517 0.000 1.337 251 C CB 1.063 28.713 27.740 -0.149 0.000 1.740 251 C HN 0.821 nan 8.230 nan 0.000 0.450 252 S N -0.618 114.950 115.700 -0.221 0.000 2.524 252 S HA 0.280 4.129 4.470 -1.035 0.000 0.216 252 S C 0.405 175.005 174.600 -0.001 0.000 0.987 252 S CA 0.468 58.628 58.200 -0.066 0.000 0.909 252 S CB -0.429 62.794 63.200 0.038 0.000 0.781 252 S HN 0.996 nan 8.310 nan 0.000 0.521 253 T N 0.278 114.834 114.554 0.002 0.000 2.906 253 T HA 0.631 4.360 4.350 -1.035 0.000 0.295 253 T C 0.795 175.514 174.700 0.032 0.000 1.061 253 T CA -0.446 61.700 62.100 0.077 0.000 1.000 253 T CB 1.629 70.592 68.868 0.158 0.000 1.103 253 T HN 0.130 nan 8.240 nan 0.000 0.486 254 G N 0.040 108.832 108.800 -0.013 0.000 3.026 254 G HA2 0.185 3.524 3.960 -1.035 0.000 0.208 254 G HA3 0.185 3.524 3.960 -1.035 0.000 0.208 254 G C -0.281 174.539 174.900 -0.133 0.000 1.169 254 G CA 0.256 45.278 45.100 -0.129 0.000 0.788 254 G HN 0.590 nan 8.290 nan 0.000 0.533 255 Y N -1.342 119.003 120.300 0.076 0.000 2.488 255 Y HA 0.392 4.321 4.550 -1.035 0.000 0.325 255 Y C 1.259 177.053 175.900 -0.177 0.000 1.204 255 Y CA -1.281 56.779 58.100 -0.066 0.000 1.229 255 Y CB 1.442 39.881 38.460 -0.036 0.000 1.274 255 Y HN -0.167 nan 8.280 nan 0.000 0.493 256 L N 0.818 121.934 121.223 -0.178 0.000 2.103 256 L HA -0.316 3.403 4.340 -1.035 0.000 0.215 256 L C 1.986 178.828 176.870 -0.046 0.000 1.080 256 L CA 1.745 56.499 54.840 -0.144 0.000 0.764 256 L CB -0.896 41.066 42.059 -0.161 0.000 0.890 256 L HN 0.735 nan 8.230 nan 0.000 0.435 257 Q N -1.053 118.740 119.800 -0.011 0.000 2.308 257 Q HA -0.149 3.570 4.340 -1.035 0.000 0.209 257 Q C 2.266 178.272 176.000 0.010 0.000 0.985 257 Q CA 1.404 57.208 55.803 0.002 0.000 0.881 257 Q CB -0.877 27.869 28.738 0.013 0.000 0.917 257 Q HN 0.567 nan 8.270 nan 0.000 0.443 258 G N 0.527 109.333 108.800 0.011 0.000 2.402 258 G HA2 -0.194 3.145 3.960 -1.035 0.000 0.216 258 G HA3 -0.194 3.145 3.960 -1.035 0.000 0.216 258 G C 1.381 176.287 174.900 0.010 0.000 1.162 258 G CA 0.597 45.700 45.100 0.005 0.000 0.777 258 G HN 0.328 nan 8.290 nan 0.000 0.539 259 I N 0.981 121.554 120.570 0.004 0.000 2.145 259 I HA -0.259 3.290 4.170 -1.035 0.000 0.244 259 I C 2.591 178.727 176.117 0.031 0.000 1.075 259 I CA 1.119 62.427 61.300 0.012 0.000 1.332 259 I CB -0.197 37.799 38.000 -0.006 0.000 1.033 259 I HN 0.104 nan 8.210 nan 0.000 0.410 260 N N 0.613 119.326 118.700 0.022 0.000 2.309 260 N HA -0.151 3.968 4.740 -1.035 0.000 0.182 260 N C 1.683 177.226 175.510 0.055 0.000 1.018 260 N CA 1.106 54.174 53.050 0.031 0.000 0.876 260 N CB -0.011 38.486 38.487 0.016 0.000 0.972 260 N HN 0.462 nan 8.380 nan 0.000 0.434 261 E N -0.160 120.077 120.200 0.062 0.000 2.077 261 E HA -0.100 3.629 4.350 -1.035 0.000 0.193 261 E C 1.975 178.668 176.600 0.156 0.000 0.989 261 E CA 0.919 57.372 56.400 0.089 0.000 0.800 261 E CB 0.061 29.808 29.700 0.078 0.000 0.746 261 E HN 0.080 nan 8.360 nan 0.000 0.452 262 V N 1.510 121.528 119.914 0.173 0.000 2.295 262 V HA -0.246 3.253 4.120 -1.035 0.000 0.246 262 V C 2.290 178.540 176.094 0.260 0.000 1.049 262 V CA 1.517 63.987 62.300 0.283 0.000 1.024 262 V CB -0.473 31.443 31.823 0.156 0.000 0.648 262 V HN 0.248 nan 8.190 nan 0.000 0.447 263 L N -0.450 120.856 121.223 0.140 0.000 2.131 263 L HA -0.126 3.593 4.340 -1.035 0.000 0.210 263 L C 2.317 179.243 176.870 0.093 0.000 1.092 263 L CA 1.438 56.334 54.840 0.093 0.000 0.759 263 L CB -0.528 41.558 42.059 0.045 0.000 0.903 263 L HN 0.285 nan 8.230 nan 0.000 0.435 264 K N -0.555 119.903 120.400 0.097 0.000 2.393 264 K HA 0.051 3.750 4.320 -1.035 0.000 0.193 264 K C 0.454 177.099 176.600 0.075 0.000 1.026 264 K CA -0.126 56.203 56.287 0.070 0.000 1.064 264 K CB -0.065 32.465 32.500 0.051 0.000 0.833 264 K HN 0.117 nan 8.250 nan 0.000 0.521 265 N N 2.788 121.562 118.700 0.123 0.000 2.406 265 N HA 0.040 4.159 4.740 -1.035 0.000 0.251 265 N C -1.787 173.749 175.510 0.043 0.000 1.069 265 N CA -1.930 51.161 53.050 0.068 0.000 0.947 265 N CB 1.348 39.878 38.487 0.073 0.000 1.111 265 N HN -0.106 nan 8.380 nan 0.000 0.497 266 P HA -0.070 nan 4.420 nan 0.000 0.221 266 P C 0.998 178.290 177.300 -0.013 0.000 1.150 266 P CA 0.902 64.005 63.100 0.004 0.000 0.800 266 P CB 0.287 31.983 31.700 -0.006 0.000 0.787 267 L N -2.622 118.547 121.223 -0.091 0.000 2.675 267 L HA 0.014 3.733 4.340 -1.035 0.000 0.238 267 L C 1.455 178.296 176.870 -0.047 0.000 1.155 267 L CA 0.614 55.388 54.840 -0.110 0.000 0.881 267 L CB -0.904 41.043 42.059 -0.186 0.000 1.008 267 L HN -0.080 nan 8.230 nan 0.000 0.443 268 Y N -0.925 119.421 120.300 0.076 0.000 2.453 268 Y HA 0.342 4.270 4.550 -1.036 0.000 0.247 268 Y C 2.217 178.063 175.900 -0.090 0.000 1.124 268 Y CA -0.511 57.635 58.100 0.076 0.000 1.243 268 Y CB -0.170 38.407 38.460 0.194 0.000 1.213 268 Y HN 0.055 nan 8.280 nan 0.000 0.523 269 A N 0.342 123.220 122.820 0.096 0.000 1.865 269 A HA -0.222 3.477 4.320 -1.035 0.000 0.217 269 A C 2.460 180.030 177.584 -0.023 0.000 1.191 269 A CA 2.517 54.567 52.037 0.021 0.000 0.623 269 A CB -0.974 18.043 19.000 0.028 0.000 0.826 269 A HN 0.400 nan 8.150 nan 0.000 0.444 270 S N -0.357 115.345 115.700 0.004 0.000 2.356 270 S HA -0.168 3.681 4.470 -1.035 0.000 0.223 270 S C 1.946 176.520 174.600 -0.044 0.000 1.032 270 S CA 1.483 59.684 58.200 0.001 0.000 1.005 270 S CB -0.409 62.809 63.200 0.029 0.000 0.867 270 S HN 0.530 nan 8.310 nan 0.000 0.449 271 K N 0.250 120.604 120.400 -0.076 0.000 2.097 271 K HA 0.032 3.731 4.320 -1.035 0.000 0.206 271 K C 2.002 178.373 176.600 -0.381 0.000 1.049 271 K CA 0.951 57.143 56.287 -0.159 0.000 0.933 271 K CB -0.456 32.004 32.500 -0.066 0.000 0.717 271 K HN 0.271 nan 8.250 nan 0.000 0.442 272 L N 1.672 122.572 121.223 -0.539 0.000 2.042 272 L HA -0.217 3.502 4.340 -1.035 0.000 0.210 272 L C 2.309 179.027 176.870 -0.254 0.000 1.076 272 L CA 1.725 56.280 54.840 -0.475 0.000 0.749 272 L CB -0.679 41.169 42.059 -0.352 0.000 0.893 272 L HN 0.233 nan 8.230 nan 0.000 0.432 273 Q N -1.046 118.663 119.800 -0.153 0.000 2.245 273 Q HA -0.132 3.587 4.340 -1.035 0.000 0.201 273 Q C 1.420 177.415 176.000 -0.009 0.000 0.955 273 Q CA 1.003 56.760 55.803 -0.076 0.000 0.870 273 Q CB 0.098 28.857 28.738 0.035 0.000 0.945 273 Q HN 0.533 nan 8.270 nan 0.000 0.461 274 D N -0.356 120.037 120.400 -0.011 0.000 2.312 274 D HA -0.086 3.933 4.640 -1.035 0.000 0.211 274 D C 1.892 178.200 176.300 0.013 0.000 0.964 274 D CA 1.361 55.385 54.000 0.041 0.000 0.877 274 D CB 0.030 40.854 40.800 0.040 0.000 0.924 274 D HN 0.353 nan 8.370 nan 0.000 0.515 275 T N -1.071 113.449 114.554 -0.058 0.000 2.770 275 T HA -0.080 3.649 4.350 -1.035 0.000 0.258 275 T C 1.896 176.527 174.700 -0.115 0.000 1.039 275 T CA 0.801 62.871 62.100 -0.051 0.000 1.143 275 T CB -0.151 68.684 68.868 -0.054 0.000 0.866 275 T HN 0.020 nan 8.240 nan 0.000 0.428 276 K N 0.757 121.011 120.400 -0.244 0.000 2.127 276 K HA -0.165 3.534 4.320 -1.035 0.000 0.208 276 K C 0.866 177.180 176.600 -0.477 0.000 1.047 276 K CA 1.527 57.550 56.287 -0.440 0.000 0.927 276 K CB -0.321 31.745 32.500 -0.723 0.000 0.716 276 K HN 0.612 nan 8.250 nan 0.000 0.450 277 Y N 0.486 120.754 120.300 -0.053 0.000 2.708 277 Y HA 0.091 4.019 4.550 -1.036 0.000 0.287 277 Y C 1.881 177.774 175.900 -0.012 0.000 1.145 277 Y CA -0.176 57.902 58.100 -0.037 0.000 1.249 277 Y CB 0.443 38.867 38.460 -0.060 0.000 1.152 277 Y HN 0.187 nan 8.280 nan 0.000 0.532 278 S N 0.071 115.819 115.700 0.080 0.000 2.374 278 S HA -0.286 3.563 4.470 -1.035 0.000 0.227 278 S C 1.841 176.488 174.600 0.077 0.000 1.037 278 S CA 1.533 59.779 58.200 0.077 0.000 1.024 278 S CB -0.103 63.137 63.200 0.067 0.000 0.861 278 S HN 0.471 nan 8.310 nan 0.000 0.456 279 K N 0.899 121.348 120.400 0.081 0.000 2.025 279 K HA -0.009 3.690 4.320 -1.035 0.000 0.207 279 K C 2.366 178.995 176.600 0.048 0.000 1.049 279 K CA 1.603 57.933 56.287 0.071 0.000 0.933 279 K CB -0.217 32.338 32.500 0.091 0.000 0.714 279 K HN 0.379 nan 8.250 nan 0.000 0.438 280 E N 0.711 120.960 120.200 0.082 0.000 2.160 280 E HA -0.095 3.634 4.350 -1.035 0.000 0.195 280 E C 0.659 177.270 176.600 0.018 0.000 0.991 280 E CA 0.708 57.138 56.400 0.051 0.000 0.810 280 E CB -0.084 29.670 29.700 0.089 0.000 0.742 280 E HN 0.236 nan 8.360 nan 0.000 0.466 286 E N 0.139 120.329 120.200 -0.018 0.000 2.110 286 E HA -0.143 3.586 4.350 -1.035 0.000 0.193 286 E C 1.913 178.547 176.600 0.058 0.000 0.988 286 E CA 0.774 57.148 56.400 -0.042 0.000 0.804 286 E CB -0.007 29.683 29.700 -0.016 0.000 0.745 286 E HN 0.176 nan 8.360 nan 0.000 0.458 287 F N 0.935 120.883 119.950 -0.002 0.000 2.102 287 F HA -0.214 3.692 4.527 -1.034 0.000 0.298 287 F C 1.915 177.730 175.800 0.026 0.000 1.105 287 F CA 1.008 59.039 58.000 0.053 0.000 1.239 287 F CB -0.238 38.774 39.000 0.021 0.000 0.991 287 F HN 0.049 nan 8.300 nan 0.000 0.474 288 L N 0.240 121.394 121.223 -0.115 0.000 2.156 288 L HA -0.134 3.585 4.340 -1.035 0.000 0.208 288 L C 2.350 179.091 176.870 -0.215 0.000 1.095 288 L CA 1.076 55.776 54.840 -0.234 0.000 0.770 288 L CB -1.331 40.693 42.059 -0.060 0.000 0.914 288 L HN 0.311 nan 8.230 nan 0.000 0.439 289 L N -1.210 119.901 121.223 -0.187 0.000 2.083 289 L HA -0.227 3.492 4.340 -1.035 0.000 0.209 289 L C 2.511 179.225 176.870 -0.260 0.000 1.083 289 L CA 1.861 56.565 54.840 -0.226 0.000 0.752 289 L CB -0.784 41.115 42.059 -0.266 0.000 0.899 289 L HN 0.394 nan 8.230 nan 0.000 0.433 290 H N -0.712 118.259 119.070 -0.166 0.000 2.363 290 H HA -0.103 3.832 4.556 -1.035 0.000 0.301 290 H C 2.251 177.419 175.328 -0.265 0.000 1.074 290 H CA 1.170 57.111 56.048 -0.178 0.000 1.354 290 H CB -0.140 29.533 29.762 -0.149 0.000 1.397 290 H HN 0.219 nan 8.280 nan 0.000 0.516 291 L N 1.463 122.526 121.223 -0.268 0.000 2.013 291 L HA -0.200 3.519 4.340 -1.035 0.000 0.212 291 L C 1.429 178.161 176.870 -0.230 0.000 1.073 291 L CA 1.798 56.425 54.840 -0.355 0.000 0.753 291 L CB -0.779 40.980 42.059 -0.500 0.000 0.890 291 L HN 0.224 nan 8.230 nan 0.000 0.432 292 N N -1.116 117.472 118.700 -0.186 0.000 2.467 292 N HA -0.084 4.035 4.740 -1.035 0.000 0.184 292 N C 0.774 176.222 175.510 -0.103 0.000 1.106 292 N CA 0.466 53.437 53.050 -0.131 0.000 0.892 292 N CB 0.111 38.529 38.487 -0.114 0.000 0.969 292 N HN 0.444 nan 8.380 nan 0.000 0.454 293 K N 0.038 120.377 120.400 -0.102 0.000 2.455 293 K HA 0.123 3.822 4.320 -1.035 0.000 0.206 293 K C -0.406 176.153 176.600 -0.069 0.000 1.027 293 K CA -0.249 55.995 56.287 -0.071 0.000 1.113 293 K CB 0.414 32.881 32.500 -0.055 0.000 0.850 293 K HN -0.156 nan 8.250 nan 0.000 0.503 294 D N 1.791 122.127 120.400 -0.108 0.000 2.704 294 D HA -0.180 3.839 4.640 -1.035 0.000 0.232 294 D C -0.241 176.000 176.300 -0.099 0.000 1.183 294 D CA 0.478 54.399 54.000 -0.132 0.000 0.647 294 D CB -0.439 40.301 40.800 -0.100 0.000 1.013 294 D HN 0.414 nan 8.370 nan 0.000 0.415 295 D N 0.606 120.953 120.400 -0.089 0.000 2.178 295 D HA -0.125 3.894 4.640 -1.035 0.000 0.201 295 D C 0.904 177.182 176.300 -0.037 0.000 0.980 295 D CA 1.139 55.120 54.000 -0.031 0.000 0.842 295 D CB 0.062 40.881 40.800 0.031 0.000 0.948 295 D HN 0.510 nan 8.370 nan 0.000 0.472 296 D N -1.155 119.177 120.400 -0.114 0.000 3.076 296 D HA -0.192 3.827 4.640 -1.035 0.000 0.218 296 D C 0.549 176.919 176.300 0.116 0.000 1.156 296 D CA 0.624 54.652 54.000 0.048 0.000 0.921 296 D CB -1.207 39.717 40.800 0.206 0.000 1.113 296 D HN 0.388 nan 8.370 nan 0.000 0.418 297 K N -0.548 119.785 120.400 -0.111 0.000 2.373 297 K HA 0.468 4.167 4.320 -1.035 0.000 0.202 297 K C 0.369 176.871 176.600 -0.164 0.000 1.025 297 K CA 0.410 56.597 56.287 -0.165 0.000 1.115 297 K CB 1.376 33.621 32.500 -0.425 0.000 0.858 297 K HN 0.187 nan 8.250 nan 0.000 0.525 298 A N 0.701 123.359 122.820 -0.270 0.000 2.427 298 A HA 0.657 4.356 4.320 -1.035 0.000 0.298 298 A C -2.077 175.250 177.584 -0.429 0.000 1.036 298 A CA -0.608 51.335 52.037 -0.157 0.000 0.701 298 A CB 0.746 19.571 19.000 -0.291 0.000 1.250 298 A HN 0.246 nan 8.150 nan 0.000 0.412 299 W N 0.838 122.265 121.300 0.211 0.000 3.127 299 W HA 0.626 4.665 4.660 -1.036 0.000 0.330 299 W C -0.854 175.831 176.519 0.277 0.000 1.187 299 W CA -0.273 57.131 57.345 0.098 0.000 1.198 299 W CB 1.609 31.060 29.460 -0.015 0.000 1.408 299 W HN 0.747 nan 8.180 nan 0.000 0.529 300 Y N 0.507 121.052 120.300 0.409 0.000 2.536 300 Y HA 0.950 4.880 4.550 -1.034 0.000 0.347 300 Y C 0.232 176.259 175.900 0.212 0.000 1.000 300 Y CA -1.757 56.510 58.100 0.277 0.000 1.051 300 Y CB 1.792 40.411 38.460 0.265 0.000 1.259 300 Y HN 0.950 nan 8.280 nan 0.000 0.468 301 G N 1.252 110.219 108.800 0.278 0.000 2.742 301 G HA2 -0.142 3.197 3.960 -1.035 0.000 0.686 301 G HA3 -0.142 3.197 3.960 -1.035 0.000 0.686 301 G C -0.037 174.932 174.900 0.115 0.000 1.220 301 G CA -0.257 44.954 45.100 0.185 0.000 0.783 301 G HN 1.085 nan 8.290 nan 0.000 0.646 302 E N 0.727 121.005 120.200 0.130 0.000 2.058 302 E HA -0.189 3.540 4.350 -1.035 0.000 0.194 302 E C 2.336 178.986 176.600 0.084 0.000 0.997 302 E CA 1.761 58.246 56.400 0.141 0.000 0.801 302 E CB -0.071 29.778 29.700 0.248 0.000 0.746 302 E HN 0.443 nan 8.360 nan 0.000 0.450 303 K N 0.674 121.110 120.400 0.060 0.000 2.009 303 K HA -0.187 3.512 4.320 -1.035 0.000 0.210 303 K C 2.032 178.615 176.600 -0.028 0.000 1.049 303 K CA 1.974 58.271 56.287 0.017 0.000 0.929 303 K CB -0.110 32.393 32.500 0.005 0.000 0.714 303 K HN 0.091 nan 8.250 nan 0.000 0.440 304 E N -0.393 119.778 120.200 -0.049 0.000 2.058 304 E HA -0.150 3.579 4.350 -1.035 0.000 0.194 304 E C 1.910 178.441 176.600 -0.115 0.000 0.997 304 E CA 1.335 57.643 56.400 -0.154 0.000 0.801 304 E CB -0.197 29.435 29.700 -0.114 0.000 0.746 304 E HN 0.017 nan 8.360 nan 0.000 0.450 305 V N 0.166 120.068 119.914 -0.019 0.000 2.515 305 V HA -0.186 3.313 4.120 -1.035 0.000 0.250 305 V C 2.116 178.200 176.094 -0.017 0.000 1.058 305 V CA 1.099 63.394 62.300 -0.009 0.000 1.064 305 V CB -0.275 31.541 31.823 -0.012 0.000 0.675 305 V HN 0.134 nan 8.190 nan 0.000 0.461 306 V N -0.569 119.343 119.914 -0.003 0.000 2.323 306 V HA -0.207 3.292 4.120 -1.035 0.000 0.244 306 V C 2.500 178.593 176.094 -0.000 0.000 1.041 306 V CA 1.728 64.035 62.300 0.012 0.000 1.025 306 V CB -0.612 31.234 31.823 0.038 0.000 0.656 306 V HN 0.463 nan 8.190 nan 0.000 0.451 307 K N 0.174 120.564 120.400 -0.016 0.000 2.034 307 K HA -0.262 3.437 4.320 -1.035 0.000 0.214 307 K C 2.298 178.958 176.600 0.100 0.000 1.051 307 K CA 1.837 58.131 56.287 0.012 0.000 0.931 307 K CB -0.533 31.943 32.500 -0.041 0.000 0.715 307 K HN 0.468 nan 8.250 nan 0.000 0.446 308 A N 1.165 123.991 122.820 0.010 0.000 1.908 308 A HA -0.172 3.527 4.320 -1.035 0.000 0.218 308 A C 2.322 179.969 177.584 0.105 0.000 1.181 308 A CA 2.125 54.177 52.037 0.026 0.000 0.627 308 A CB -0.626 18.327 19.000 -0.078 0.000 0.818 308 A HN 0.419 nan 8.150 nan 0.000 0.445 309 A N -0.451 122.398 122.820 0.047 0.000 1.972 309 A HA -0.155 3.544 4.320 -1.035 0.000 0.219 309 A C 1.822 179.425 177.584 0.032 0.000 1.169 309 A CA 1.561 53.617 52.037 0.033 0.000 0.635 309 A CB -0.538 18.467 19.000 0.009 0.000 0.810 309 A HN 0.644 nan 8.150 nan 0.000 0.446 310 E N -1.547 118.655 120.200 0.003 0.000 2.219 310 E HA -0.238 3.491 4.350 -1.035 0.000 0.198 310 E C 1.223 177.719 176.600 -0.173 0.000 0.998 310 E CA 1.591 57.919 56.400 -0.119 0.000 0.818 310 E CB -0.251 29.303 29.700 -0.243 0.000 0.741 310 E HN 0.879 nan 8.360 nan 0.000 0.477 311 Y N -1.167 119.135 120.300 0.003 0.000 2.500 311 Y HA 0.182 4.111 4.550 -1.035 0.000 0.270 311 Y C 1.631 177.585 175.900 0.090 0.000 1.134 311 Y CA 0.418 58.551 58.100 0.056 0.000 1.293 311 Y CB 0.954 39.459 38.460 0.076 0.000 1.063 311 Y HN 0.070 nan 8.280 nan 0.000 0.534 312 G N 0.258 109.161 108.800 0.171 0.000 2.147 312 G HA2 -0.305 3.034 3.960 -1.035 0.000 0.244 312 G HA3 -0.305 3.034 3.960 -1.035 0.000 0.244 312 G C 1.027 176.008 174.900 0.134 0.000 1.005 312 G CA 0.406 45.583 45.100 0.129 0.000 0.713 312 G HN 0.544 nan 8.290 nan 0.000 0.515 313 A N -0.783 122.073 122.820 0.060 0.000 2.178 313 A HA 0.609 4.308 4.320 -1.035 0.000 0.211 313 A C 1.130 178.598 177.584 -0.193 0.000 1.157 313 A CA 0.464 52.364 52.037 -0.229 0.000 0.780 313 A CB 0.101 18.753 19.000 -0.581 0.000 0.828 313 A HN 0.702 nan 8.150 nan 0.000 0.476 314 I N 1.322 121.851 120.570 -0.068 0.000 2.396 314 I HA 0.058 3.607 4.170 -1.035 0.000 0.289 314 I C 1.590 177.683 176.117 -0.041 0.000 1.056 314 I CA 0.038 61.312 61.300 -0.043 0.000 1.365 314 I CB 1.604 39.595 38.000 -0.015 0.000 1.407 314 I HN 0.344 nan 8.210 nan 0.000 0.509 315 S N 5.508 121.195 115.700 -0.020 0.000 2.427 315 S HA 0.074 3.923 4.470 -1.035 0.000 0.224 315 S C 0.199 174.642 174.600 -0.262 0.000 1.047 315 S CA 0.389 58.538 58.200 -0.086 0.000 0.953 315 S CB 0.065 63.295 63.200 0.051 0.000 0.824 315 S HN 0.505 nan 8.310 nan 0.000 0.502 316 Y N 0.829 121.147 120.300 0.030 0.000 2.346 316 Y HA 0.551 4.480 4.550 -1.035 0.000 0.332 316 Y C -0.607 175.291 175.900 -0.004 0.000 0.985 316 Y CA -0.931 57.183 58.100 0.022 0.000 1.112 316 Y CB 1.600 40.085 38.460 0.041 0.000 1.170 316 Y HN 0.172 nan 8.280 nan 0.000 0.447 317 L N 5.725 127.003 121.223 0.092 0.000 2.265 317 L HA 0.521 4.240 4.340 -1.035 0.000 0.288 317 L C -1.239 175.626 176.870 -0.009 0.000 1.058 317 L CA -0.583 54.263 54.840 0.011 0.000 0.809 317 L CB 0.580 42.619 42.059 -0.033 0.000 1.179 317 L HN 0.641 nan 8.230 nan 0.000 0.429 318 L N 6.484 127.659 121.223 -0.080 0.000 2.305 318 L HA 0.541 4.260 4.340 -1.035 0.000 0.284 318 L C -0.661 176.119 176.870 -0.150 0.000 1.013 318 L CA -0.391 54.374 54.840 -0.124 0.000 0.819 318 L CB 1.698 43.612 42.059 -0.241 0.000 1.227 318 L HN 0.523 nan 8.230 nan 0.000 0.417 319 L N 1.860 123.012 121.223 -0.118 0.000 2.333 319 L HA 0.665 4.384 4.340 -1.035 0.000 0.263 319 L C 0.228 177.066 176.870 -0.054 0.000 1.014 319 L CA -0.633 54.133 54.840 -0.122 0.000 0.820 319 L CB 2.598 44.561 42.059 -0.159 0.000 1.352 319 L HN 0.592 nan 8.230 nan 0.000 0.421 320 T N -4.047 110.498 114.554 -0.015 0.000 2.928 320 T HA 0.223 3.952 4.350 -1.035 0.000 0.284 320 T C 0.562 175.307 174.700 0.076 0.000 1.008 320 T CA -0.429 61.700 62.100 0.049 0.000 1.057 320 T CB 1.416 70.328 68.868 0.072 0.000 1.018 320 T HN 0.739 nan 8.240 nan 0.000 0.493 321 D N 1.272 121.760 120.400 0.147 0.000 2.182 321 D HA -0.222 3.797 4.640 -1.035 0.000 0.201 321 D C 1.765 178.175 176.300 0.182 0.000 0.986 321 D CA 1.157 55.267 54.000 0.183 0.000 0.847 321 D CB -0.121 40.856 40.800 0.295 0.000 0.942 321 D HN 0.714 nan 8.370 nan 0.000 0.467 322 K N 0.378 120.902 120.400 0.208 0.000 2.032 322 K HA -0.128 3.571 4.320 -1.035 0.000 0.209 322 K C 1.958 178.646 176.600 0.148 0.000 1.048 322 K CA 1.163 57.573 56.287 0.205 0.000 0.927 322 K CB -0.310 32.314 32.500 0.206 0.000 0.712 322 K HN 0.135 nan 8.250 nan 0.000 0.441 323 V N 1.198 121.194 119.914 0.137 0.000 3.141 323 V HA -0.039 3.460 4.120 -1.035 0.000 0.265 323 V C 1.551 177.742 176.094 0.162 0.000 1.126 323 V CA 0.988 63.385 62.300 0.160 0.000 1.141 323 V CB -0.136 31.824 31.823 0.228 0.000 0.743 323 V HN 0.342 nan 8.190 nan 0.000 0.492 324 L N -0.608 120.678 121.223 0.104 0.000 2.607 324 L HA 0.223 3.942 4.340 -1.035 0.000 0.228 324 L C 1.117 178.053 176.870 0.110 0.000 1.123 324 L CA 0.350 55.216 54.840 0.044 0.000 0.890 324 L CB 0.005 41.967 42.059 -0.161 0.000 1.103 324 L HN 0.405 nan 8.230 nan 0.000 0.468 325 H N -0.029 119.033 119.070 -0.013 0.000 2.825 325 H HA 0.212 4.145 4.556 -1.039 0.000 0.226 325 H C -0.438 174.860 175.328 -0.050 0.000 1.414 325 H CA -0.266 55.756 56.048 -0.043 0.000 1.198 325 H CB 0.523 30.238 29.762 -0.080 0.000 2.013 325 H HN 0.144 nan 8.280 nan 0.000 0.530 326 S N -0.480 115.120 115.700 -0.166 0.000 2.687 326 S HA 0.118 3.967 4.470 -1.035 0.000 0.283 326 S C 0.846 175.328 174.600 -0.196 0.000 1.170 326 S CA -0.747 57.356 58.200 -0.160 0.000 1.008 326 S CB 1.909 65.059 63.200 -0.083 0.000 1.026 326 S HN 0.205 nan 8.310 nan 0.000 0.541 327 D N 0.921 121.237 120.400 -0.141 0.000 2.182 327 D HA -0.088 3.931 4.640 -1.035 0.000 0.201 327 D C 0.385 176.629 176.300 -0.094 0.000 0.986 327 D CA 1.226 55.161 54.000 -0.109 0.000 0.847 327 D CB -0.304 40.460 40.800 -0.060 0.000 0.942 327 D HN 0.546 nan 8.370 nan 0.000 0.467 328 N N 1.038 119.680 118.700 -0.097 0.000 2.448 328 N HA -0.023 4.096 4.740 -1.035 0.000 0.250 328 N C 0.722 176.162 175.510 -0.117 0.000 1.136 328 N CA -0.090 52.902 53.050 -0.097 0.000 0.953 328 N CB 0.125 38.551 38.487 -0.103 0.000 1.251 328 N HN -0.072 nan 8.380 nan 0.000 0.502 329 I N 1.948 122.464 120.570 -0.090 0.000 2.546 329 I HA -0.101 3.448 4.170 -1.035 0.000 0.255 329 I C 2.104 178.170 176.117 -0.085 0.000 1.163 329 I CA 0.479 61.731 61.300 -0.080 0.000 1.457 329 I CB -1.692 36.277 38.000 -0.051 0.000 1.092 329 I HN 0.474 nan 8.210 nan 0.000 0.434 330 A N 0.742 123.511 122.820 -0.085 0.000 1.883 330 A HA -0.286 3.413 4.320 -1.035 0.000 0.217 330 A C 2.396 179.898 177.584 -0.137 0.000 1.186 330 A CA 2.080 54.066 52.037 -0.085 0.000 0.624 330 A CB -0.817 18.140 19.000 -0.071 0.000 0.822 330 A HN 0.523 nan 8.150 nan 0.000 0.444 331 Q N -0.180 119.498 119.800 -0.204 0.000 2.079 331 Q HA -0.237 3.482 4.340 -1.035 0.000 0.200 331 Q C 2.265 177.964 176.000 -0.501 0.000 0.974 331 Q CA 1.820 57.387 55.803 -0.393 0.000 0.840 331 Q CB -0.194 28.276 28.738 -0.447 0.000 0.898 331 Q HN 0.767 nan 8.270 nan 0.000 0.430 332 R N -0.184 120.137 120.500 -0.299 0.000 2.148 332 R HA -0.124 3.595 4.340 -1.035 0.000 0.227 332 R C 1.573 177.823 176.300 -0.082 0.000 1.103 332 R CA 1.708 57.699 56.100 -0.181 0.000 0.983 332 R CB -0.121 30.125 30.300 -0.091 0.000 0.874 332 R HN 0.275 nan 8.270 nan 0.000 0.451 333 E N 0.661 120.813 120.200 -0.081 0.000 2.107 333 E HA -0.168 3.561 4.350 -1.035 0.000 0.191 333 E C 1.818 178.415 176.600 -0.005 0.000 0.982 333 E CA 1.208 57.588 56.400 -0.032 0.000 0.809 333 E CB 0.033 29.714 29.700 -0.031 0.000 0.756 333 E HN 0.465 nan 8.360 nan 0.000 0.459 334 E N -0.143 120.043 120.200 -0.023 0.000 2.058 334 E HA -0.216 3.513 4.350 -1.035 0.000 0.194 334 E C 1.634 178.352 176.600 0.196 0.000 0.997 334 E CA 1.056 57.488 56.400 0.053 0.000 0.801 334 E CB -0.002 29.713 29.700 0.024 0.000 0.746 334 E HN 0.297 nan 8.360 nan 0.000 0.450 335 Y N 0.552 120.830 120.300 -0.036 0.000 2.224 335 Y HA -0.152 3.777 4.550 -1.036 0.000 0.289 335 Y C 2.331 178.189 175.900 -0.069 0.000 1.146 335 Y CA 0.697 58.766 58.100 -0.052 0.000 1.182 335 Y CB -0.746 37.676 38.460 -0.063 0.000 0.983 335 Y HN 0.092 nan 8.280 nan 0.000 0.524 336 L N -0.205 121.075 121.223 0.095 0.000 2.046 336 L HA -0.218 3.501 4.340 -1.035 0.000 0.208 336 L C 2.414 179.296 176.870 0.021 0.000 1.077 336 L CA 1.408 56.261 54.840 0.022 0.000 0.747 336 L CB -0.500 41.565 42.059 0.010 0.000 0.896 336 L HN 0.068 nan 8.230 nan 0.000 0.432 337 K N -0.255 120.164 120.400 0.032 0.000 2.057 337 K HA -0.122 3.577 4.320 -1.035 0.000 0.207 337 K C 1.010 177.621 176.600 0.019 0.000 1.049 337 K CA 0.648 56.948 56.287 0.021 0.000 0.931 337 K CB -0.352 32.161 32.500 0.022 0.000 0.714 337 K HN 0.021 nan 8.250 nan 0.000 0.440 341 S N 0.598 116.296 115.700 -0.002 0.000 2.353 341 S HA -0.105 3.744 4.470 -1.035 0.000 0.222 341 S C 2.060 176.657 174.600 -0.006 0.000 1.035 341 S CA 1.734 59.932 58.200 -0.002 0.000 1.025 341 S CB -0.159 63.041 63.200 -0.001 0.000 0.902 341 S HN 0.101 nan 8.310 nan 0.000 0.440 342 V N 2.183 122.089 119.914 -0.013 0.000 2.358 342 V HA -0.131 3.368 4.120 -1.035 0.000 0.246 342 V C 2.366 178.443 176.094 -0.029 0.000 1.047 342 V CA 1.934 64.221 62.300 -0.022 0.000 1.035 342 V CB -0.678 31.126 31.823 -0.031 0.000 0.658 342 V HN 0.553 nan 8.190 nan 0.000 0.452 343 E N 0.702 120.887 120.200 -0.024 0.000 2.106 343 E HA -0.177 3.552 4.350 -1.035 0.000 0.192 343 E C 2.323 178.912 176.600 -0.017 0.000 0.984 343 E CA 1.612 57.997 56.400 -0.025 0.000 0.806 343 E CB -0.291 29.401 29.700 -0.013 0.000 0.750 343 E HN 0.720 nan 8.360 nan 0.000 0.458 344 S N 0.991 116.686 115.700 -0.009 0.000 2.461 344 S HA -0.007 3.842 4.470 -1.035 0.000 0.228 344 S C 1.463 176.063 174.600 -0.001 0.000 1.005 344 S CA 0.361 58.559 58.200 -0.004 0.000 0.942 344 S CB -0.001 63.199 63.200 -0.001 0.000 0.776 344 S HN 0.063 nan 8.310 nan 0.000 0.514 345 N N 1.606 120.305 118.700 -0.001 0.000 2.370 345 N HA 0.225 4.344 4.740 -1.035 0.000 0.198 345 N C 0.954 176.467 175.510 0.005 0.000 1.156 345 N CA 0.735 53.790 53.050 0.009 0.000 0.839 345 N CB 0.389 38.888 38.487 0.020 0.000 0.989 345 N HN 0.705 nan 8.380 nan 0.000 0.468 346 G N -0.612 108.181 108.800 -0.012 0.000 2.142 346 G HA2 -0.164 3.175 3.960 -1.035 0.000 0.225 346 G HA3 -0.164 3.175 3.960 -1.035 0.000 0.225 346 G C 0.334 175.199 174.900 -0.060 0.000 1.015 346 G CA -0.040 45.046 45.100 -0.023 0.000 0.716 346 G HN 0.589 nan 8.290 nan 0.000 0.508 347 G N -0.975 107.777 108.800 -0.081 0.000 2.667 347 G HA2 0.732 4.071 3.960 -1.035 0.000 0.310 347 G HA3 0.732 4.071 3.960 -1.035 0.000 0.310 347 G C -0.503 174.284 174.900 -0.188 0.000 1.259 347 G CA -0.863 44.141 45.100 -0.159 0.000 1.019 347 G HN 0.344 nan 8.290 nan 0.000 0.496 348 K N -0.615 119.599 120.400 -0.309 0.000 2.259 348 K HA 0.658 4.357 4.320 -1.035 0.000 0.252 348 K C -0.566 175.996 176.600 -0.064 0.000 0.936 348 K CA -0.538 55.638 56.287 -0.186 0.000 0.810 348 K CB 2.426 34.797 32.500 -0.214 0.000 1.143 348 K HN 0.581 nan 8.250 nan 0.000 0.427 349 A N 2.755 125.575 122.820 -0.001 0.000 2.304 349 A HA 0.694 4.393 4.320 -1.035 0.000 0.323 349 A C -1.031 176.593 177.584 0.067 0.000 1.195 349 A CA -0.711 51.340 52.037 0.022 0.000 0.826 349 A CB 0.062 19.056 19.000 -0.009 0.000 1.184 349 A HN 0.583 nan 8.150 nan 0.000 0.496 350 L N 0.477 121.745 121.223 0.075 0.000 2.388 350 L HA 0.877 4.596 4.340 -1.035 0.000 0.264 350 L C -0.890 176.010 176.870 0.049 0.000 0.998 350 L CA -0.940 53.953 54.840 0.088 0.000 0.817 350 L CB 1.656 43.791 42.059 0.126 0.000 1.338 350 L HN 0.244 nan 8.230 nan 0.000 0.414 351 V N 3.135 123.103 119.914 0.089 0.000 2.357 351 V HA 0.483 3.982 4.120 -1.035 0.000 0.284 351 V C 0.045 176.214 176.094 0.125 0.000 1.018 351 V CA -0.430 61.918 62.300 0.081 0.000 0.841 351 V CB 1.232 33.132 31.823 0.128 0.000 0.991 351 V HN 0.644 nan 8.190 nan 0.000 0.437 352 L N 3.323 124.594 121.223 0.080 0.000 2.312 352 L HA 0.499 4.218 4.340 -1.035 0.000 0.281 352 L C 0.692 177.643 176.870 0.135 0.000 1.070 352 L CA 0.015 54.901 54.840 0.078 0.000 0.805 352 L CB 1.613 43.674 42.059 0.005 0.000 1.174 352 L HN 0.645 nan 8.230 nan 0.000 0.434 353 S N 0.317 116.124 115.700 0.178 0.000 2.584 353 S HA 0.135 3.984 4.470 -1.035 0.000 0.273 353 S C 1.093 175.790 174.600 0.161 0.000 1.311 353 S CA -0.288 58.070 58.200 0.263 0.000 1.034 353 S CB 1.041 64.463 63.200 0.371 0.000 0.939 353 S HN 0.780 nan 8.310 nan 0.000 0.513 354 T N 2.900 117.558 114.554 0.172 0.000 3.129 354 T HA 0.185 3.914 4.350 -1.035 0.000 0.251 354 T C 1.410 176.098 174.700 -0.020 0.000 1.117 354 T CA 0.128 62.278 62.100 0.084 0.000 1.034 354 T CB -0.438 68.501 68.868 0.120 0.000 0.968 354 T HN 0.582 nan 8.240 nan 0.000 0.526 355 L N 0.263 121.426 121.223 -0.101 0.000 2.551 355 L HA 0.196 3.915 4.340 -1.035 0.000 0.228 355 L C 1.048 177.531 176.870 -0.645 0.000 1.153 355 L CA 0.576 55.185 54.840 -0.385 0.000 0.851 355 L CB -0.535 41.206 42.059 -0.530 0.000 0.959 355 L HN 0.451 nan 8.230 nan 0.000 0.451 356 H N -2.312 116.700 119.070 -0.096 0.000 2.941 356 H HA 0.149 4.085 4.556 -1.032 0.000 0.344 356 H C 0.835 176.086 175.328 -0.128 0.000 1.235 356 H CA 0.145 56.111 56.048 -0.136 0.000 1.149 356 H CB 1.685 31.292 29.762 -0.257 0.000 1.885 356 H HN -0.204 nan 8.280 nan 0.000 0.558 357 S N 0.453 116.158 115.700 0.010 0.000 2.383 357 S HA -0.078 3.771 4.470 -1.035 0.000 0.227 357 S C 1.810 176.385 174.600 -0.041 0.000 1.026 357 S CA 0.863 59.049 58.200 -0.024 0.000 0.981 357 S CB -0.329 62.861 63.200 -0.016 0.000 0.818 357 S HN 0.494 nan 8.310 nan 0.000 0.472 358 L N 1.098 122.276 121.223 -0.076 0.000 2.056 358 L HA 0.069 3.788 4.340 -1.035 0.000 0.207 358 L C 3.072 179.908 176.870 -0.057 0.000 1.078 358 L CA 1.213 56.007 54.840 -0.077 0.000 0.749 358 L CB -1.281 40.706 42.059 -0.119 0.000 0.901 358 L HN 0.540 nan 8.230 nan 0.000 0.433 359 G N -0.352 108.421 108.800 -0.045 0.000 2.421 359 G HA2 -0.265 3.074 3.960 -1.035 0.000 0.216 359 G HA3 -0.265 3.074 3.960 -1.035 0.000 0.216 359 G C 1.375 176.274 174.900 -0.002 0.000 1.171 359 G CA 0.696 45.793 45.100 -0.005 0.000 0.775 359 G HN 0.348 nan 8.290 nan 0.000 0.543 360 E N 0.202 120.396 120.200 -0.009 0.000 2.049 360 E HA -0.162 3.567 4.350 -1.035 0.000 0.198 360 E C 2.349 178.938 176.600 -0.018 0.000 1.007 360 E CA 1.440 57.833 56.400 -0.011 0.000 0.809 360 E CB -0.150 29.537 29.700 -0.022 0.000 0.749 360 E HN 0.584 nan 8.360 nan 0.000 0.450 361 E N 0.010 120.194 120.200 -0.026 0.000 2.048 361 E HA -0.254 3.475 4.350 -1.035 0.000 0.202 361 E C 2.066 178.639 176.600 -0.044 0.000 1.021 361 E CA 1.269 57.651 56.400 -0.031 0.000 0.825 361 E CB -0.159 29.528 29.700 -0.022 0.000 0.756 361 E HN 0.089 nan 8.360 nan 0.000 0.454 362 L N 1.353 122.543 121.223 -0.055 0.000 2.079 362 L HA -0.208 3.511 4.340 -1.035 0.000 0.210 362 L C 1.737 178.579 176.870 -0.047 0.000 1.081 362 L CA 2.057 56.849 54.840 -0.080 0.000 0.752 362 L CB -0.531 41.469 42.059 -0.098 0.000 0.896 362 L HN 0.091 nan 8.230 nan 0.000 0.433 363 D N -1.044 119.346 120.400 -0.016 0.000 2.149 363 D HA -0.227 3.792 4.640 -1.035 0.000 0.198 363 D C 2.091 178.392 176.300 0.002 0.000 0.990 363 D CA 1.169 55.176 54.000 0.011 0.000 0.839 363 D CB 0.004 40.822 40.800 0.030 0.000 0.948 363 D HN 0.523 nan 8.370 nan 0.000 0.460 364 Q N -0.815 118.972 119.800 -0.022 0.000 2.488 364 Q HA 0.042 3.761 4.340 -1.035 0.000 0.211 364 Q C 0.840 176.796 176.000 -0.072 0.000 0.967 364 Q CA 0.374 56.157 55.803 -0.033 0.000 0.926 364 Q CB 0.290 29.004 28.738 -0.041 0.000 0.992 364 Q HN 0.375 nan 8.270 nan 0.000 0.506 365 L N 0.373 121.533 121.223 -0.106 0.000 3.017 365 L HA 0.156 3.875 4.340 -1.035 0.000 0.255 365 L C 0.392 177.279 176.870 0.028 0.000 1.247 365 L CA 0.372 55.082 54.840 -0.217 0.000 1.038 365 L CB -0.024 41.799 42.059 -0.393 0.000 1.380 365 L HN 0.276 nan 8.230 nan 0.000 0.548 366 T N -4.565 110.025 114.554 0.061 0.000 5.979 366 T HA -0.240 3.489 4.350 -1.035 0.000 0.273 366 T C 1.214 175.972 174.700 0.097 0.000 2.195 366 T CA 1.098 63.266 62.100 0.112 0.000 3.693 366 T CB -1.832 67.145 68.868 0.181 0.000 0.944 366 T HN 0.924 nan 8.240 nan 0.000 1.117 367 G N 0.786 109.617 108.800 0.051 0.000 2.205 367 G HA2 -0.236 3.103 3.960 -1.035 0.000 0.261 367 G HA3 -0.236 3.103 3.960 -1.035 0.000 0.261 367 G C 0.069 174.953 174.900 -0.027 0.000 0.980 367 G CA 0.373 45.493 45.100 0.032 0.000 0.632 367 G HN 1.751 nan 8.290 nan 0.000 0.533 368 I N 0.288 120.839 120.570 -0.030 0.000 2.534 368 I HA 0.734 4.283 4.170 -1.035 0.000 0.288 368 I C -0.285 175.812 176.117 -0.033 0.000 1.077 368 I CA -0.088 61.133 61.300 -0.131 0.000 1.051 368 I CB 1.667 39.481 38.000 -0.309 0.000 1.234 368 I HN 0.735 nan 8.210 nan 0.000 0.425 369 A N 5.632 128.396 122.820 -0.094 0.000 2.602 369 A HA 0.903 4.602 4.320 -1.035 0.000 0.290 369 A C -1.423 176.135 177.584 -0.044 0.000 1.114 369 A CA -0.386 51.637 52.037 -0.023 0.000 0.683 369 A CB 1.320 20.167 19.000 -0.255 0.000 1.281 369 A HN 1.117 nan 8.150 nan 0.000 0.416 370 C N -0.433 118.945 119.300 0.130 0.000 3.170 370 C HA 0.847 4.686 4.460 -1.035 0.000 0.319 370 C C -0.926 174.257 174.990 0.321 0.000 1.260 370 C CA -0.793 58.320 59.018 0.159 0.000 1.374 370 C CB -0.057 27.759 27.740 0.127 0.000 1.739 370 C HN 0.838 nan 8.230 nan 0.000 0.479 371 I N 1.981 122.716 120.570 0.276 0.000 2.437 371 I HA 0.542 4.091 4.170 -1.035 0.000 0.298 371 I C -0.285 175.899 176.117 0.111 0.000 0.984 371 I CA -0.621 60.827 61.300 0.247 0.000 1.214 371 I CB 1.425 39.615 38.000 0.317 0.000 1.365 371 I HN 0.549 nan 8.210 nan 0.000 0.469 372 L N 4.905 126.119 121.223 -0.015 0.000 2.331 372 L HA 0.409 4.128 4.340 -1.035 0.000 0.275 372 L C 0.974 177.759 176.870 -0.143 0.000 1.022 372 L CA -0.814 53.953 54.840 -0.121 0.000 0.812 372 L CB 1.765 43.722 42.059 -0.171 0.000 1.257 372 L HN 0.586 nan 8.230 nan 0.000 0.435 373 K N 1.573 121.881 120.400 -0.154 0.000 2.280 373 K HA -0.066 3.633 4.320 -1.035 0.000 0.202 373 K C -0.788 175.897 176.600 0.141 0.000 1.047 373 K CA 1.295 57.602 56.287 0.034 0.000 0.942 373 K CB -0.035 32.584 32.500 0.198 0.000 0.739 373 K HN 0.512 nan 8.250 nan 0.000 0.457 374 Y N -3.675 116.615 120.300 -0.017 0.000 2.604 374 Y HA 0.384 4.313 4.550 -1.034 0.000 0.331 374 Y C -3.287 172.599 175.900 -0.024 0.000 1.158 374 Y CA -3.636 54.452 58.100 -0.020 0.000 1.056 374 Y CB 0.395 38.847 38.460 -0.014 0.000 1.330 374 Y HN -0.281 nan 8.280 nan 0.000 0.457 375 P HA 0.241 nan 4.420 nan 0.000 0.267 375 P C -0.911 176.420 177.300 0.052 0.000 1.205 375 P CA 0.225 63.369 63.100 0.073 0.000 0.765 375 P CB 0.721 32.471 31.700 0.084 0.000 0.828 376 L N 6.250 127.483 121.223 0.017 0.000 2.324 376 L HA 0.392 4.111 4.340 -1.035 0.000 0.274 376 L C -2.291 174.573 176.870 -0.009 0.000 1.012 376 L CA -2.287 52.476 54.840 -0.128 0.000 0.859 376 L CB 1.821 43.640 42.059 -0.400 0.000 1.224 376 L HN 0.161 nan 8.230 nan 0.000 0.429 377 P HA 0.098 nan 4.420 nan 0.000 0.274 377 P C -0.374 176.918 177.300 -0.014 0.000 1.246 377 P CA -0.116 63.054 63.100 0.117 0.000 0.795 377 P CB 0.418 32.161 31.700 0.073 0.000 1.006 378 D N -0.473 119.975 120.400 0.080 0.000 2.792 378 D HA -0.192 3.827 4.640 -1.035 0.000 0.231 378 D C 1.038 177.185 176.300 -0.255 0.000 1.160 378 D CA 0.489 54.476 54.000 -0.020 0.000 0.697 378 D CB -1.313 39.484 40.800 -0.005 0.000 1.070 378 D HN 0.379 nan 8.370 nan 0.000 0.426 379 L N 0.586 121.385 121.223 -0.705 0.000 2.187 379 L HA -0.198 3.521 4.340 -1.035 0.000 0.213 379 L C 1.955 178.521 176.870 -0.506 0.000 1.100 379 L CA 1.883 56.223 54.840 -0.834 0.000 0.765 379 L CB -0.345 40.768 42.059 -1.576 0.000 0.904 379 L HN 0.111 nan 8.230 nan 0.000 0.437 380 D N -1.245 118.945 120.400 -0.350 0.000 2.344 380 D HA -0.016 4.003 4.640 -1.035 0.000 0.242 380 D C 0.615 176.896 176.300 -0.033 0.000 1.159 380 D CA 0.064 54.023 54.000 -0.069 0.000 0.859 380 D CB -0.119 40.763 40.800 0.137 0.000 0.925 380 D HN 0.163 nan 8.370 nan 0.000 0.510 381 E N 0.000 120.160 120.200 -0.067 0.000 2.725 381 E HA 0.000 3.729 4.350 -1.035 0.000 0.291 381 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 381 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 381 E HN 0.000 nan 8.360 nan 0.000 0.440