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 3q5e_1_C DATA FIRST_RESID 30 DATA SEQUENCE KKAGPVQVLI VKDDHSFELD ETALNRILLS EAVRDKEVVA VSVAGAFRKG DATA SEQUENCE KSFLMDFMLR YMYNQESVDW VGDYNEPLTG FSWRGGSERE TTGIQIWSEI DATA SEQUENCE FLINKPDGKK VAVLLMDTQG TFDSQSTLRD SATVFALSTM ISSIQVYNLS DATA SEQUENCE QNVQEDDLQH LQLFTEYGRL AMEETFLKPF QSLIFLVRDW SFPYEFSYGA DATA SEQUENCE DGGAKFLEKR LKVSGNQHEE LQNVRKHIHS CFTNISCFLL PHPGLKVATN DATA SEQUENCE PNFDGKLKEI DDEFIKNLKI LIPWLLSPES LDIKEINGNK ITCRGLVEYF DATA SEQUENCE KAYIKIYQGE ELPHPKSMLQ ATAEANNLAA VATAKDTYNK KMEEICGGDK DATA SEQUENCE PFLAPNDLQT KHLQLKEESV KLFRGVKKMG GEEFSRRYLQ QLESEIDELY DATA SEQUENCE IQYIKHNDS 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 30 K HA 0.000 nan 4.320 nan 0.000 0.191 30 K C 0.000 176.569 176.600 -0.052 0.000 0.988 30 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 30 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 31 K N 1.438 121.818 120.400 -0.032 0.000 2.109 31 K HA 0.729 5.051 4.320 0.003 0.000 0.243 31 K C -0.191 176.341 176.600 -0.113 0.000 1.006 31 K CA -0.561 55.725 56.287 -0.002 0.000 0.917 31 K CB 1.212 33.790 32.500 0.130 0.000 1.081 31 K HN 0.362 nan 8.250 nan 0.000 0.468 32 A N 0.251 122.946 122.820 -0.209 0.000 2.507 32 A HA 0.478 4.800 4.320 0.003 0.000 0.235 32 A C 0.415 177.589 177.584 -0.684 0.000 1.070 32 A CA 0.654 52.347 52.037 -0.573 0.000 0.768 32 A CB -0.396 18.174 19.000 -0.717 0.000 1.011 32 A HN 0.903 nan 8.150 nan 0.000 0.502 33 G N 0.493 108.546 108.800 -1.245 0.000 2.495 33 G HA2 0.617 4.578 3.960 0.003 0.000 0.294 33 G HA3 0.617 4.578 3.960 0.003 0.000 0.294 33 G C -3.510 170.615 174.900 -1.292 0.000 1.397 33 G CA -0.668 43.745 45.100 -1.146 0.000 0.790 33 G HN 0.588 nan 8.290 nan 0.000 0.486 34 P HA 0.479 nan 4.420 nan 0.000 0.288 34 P C -0.436 176.830 177.300 -0.057 0.000 1.267 34 P CA -0.520 62.464 63.100 -0.193 0.000 0.815 34 P CB 1.939 33.758 31.700 0.199 0.000 0.989 35 V N 2.777 122.703 119.914 0.020 0.000 2.487 35 V HA 0.328 4.450 4.120 0.003 0.000 0.298 35 V C -0.318 175.837 176.094 0.101 0.000 1.028 35 V CA -0.721 61.593 62.300 0.024 0.000 0.860 35 V CB 1.633 33.429 31.823 -0.045 0.000 0.991 35 V HN 0.324 nan 8.190 nan 0.000 0.427 36 Q N 3.760 123.611 119.800 0.086 0.000 2.286 36 Q HA 0.226 4.568 4.340 0.003 0.000 0.265 36 Q C 0.468 176.507 176.000 0.065 0.000 1.080 36 Q CA 0.407 56.267 55.803 0.095 0.000 0.906 36 Q CB 1.701 30.485 28.738 0.077 0.000 1.227 36 Q HN 0.850 nan 8.270 nan 0.000 0.409 37 V N 4.427 124.388 119.914 0.079 0.000 3.263 37 V HA 0.038 4.159 4.120 0.003 0.000 0.248 37 V C 0.026 176.160 176.094 0.067 0.000 1.145 37 V CA 0.417 62.738 62.300 0.035 0.000 1.107 37 V CB 0.573 32.391 31.823 -0.010 0.000 0.797 37 V HN 0.494 nan 8.190 nan 0.000 0.467 38 L N 1.029 122.323 121.223 0.118 0.000 2.401 38 L HA 0.579 4.921 4.340 0.003 0.000 0.263 38 L C -0.709 176.235 176.870 0.124 0.000 1.004 38 L CA -0.461 54.469 54.840 0.151 0.000 0.881 38 L CB 1.160 43.345 42.059 0.210 0.000 1.219 38 L HN 0.137 nan 8.230 nan 0.000 0.441 39 I N 5.526 126.149 120.570 0.089 0.000 2.282 39 I HA 0.283 4.455 4.170 0.003 0.000 0.290 39 I C -0.499 175.625 176.117 0.012 0.000 1.090 39 I CA -0.142 61.187 61.300 0.048 0.000 1.231 39 I CB 0.866 38.885 38.000 0.032 0.000 1.434 39 I HN 0.305 nan 8.210 nan 0.000 0.487 40 V N 8.670 128.569 119.914 -0.025 0.000 2.409 40 V HA 0.082 4.204 4.120 0.003 0.000 0.270 40 V C 0.714 176.700 176.094 -0.180 0.000 1.019 40 V CA -0.245 61.953 62.300 -0.169 0.000 1.066 40 V CB -0.697 30.979 31.823 -0.245 0.000 1.021 40 V HN 0.531 nan 8.190 nan 0.000 0.476 41 K N 3.578 123.877 120.400 -0.168 0.000 2.138 41 K HA 0.171 4.493 4.320 0.003 0.000 0.251 41 K C 0.866 177.371 176.600 -0.157 0.000 1.015 41 K CA -0.311 55.905 56.287 -0.119 0.000 0.917 41 K CB 0.670 33.131 32.500 -0.064 0.000 1.021 41 K HN 0.510 nan 8.250 nan 0.000 0.485 42 D N 0.888 121.231 120.400 -0.094 0.000 2.221 42 D HA -0.147 4.495 4.640 0.003 0.000 0.204 42 D C 0.396 176.698 176.300 0.003 0.000 0.982 42 D CA 1.286 55.245 54.000 -0.069 0.000 0.857 42 D CB -0.057 40.733 40.800 -0.017 0.000 0.934 42 D HN 0.538 nan 8.370 nan 0.000 0.475 43 D N -0.356 120.045 120.400 0.003 0.000 2.411 43 D HA -0.134 4.508 4.640 0.003 0.000 0.226 43 D C 0.348 176.722 176.300 0.123 0.000 0.988 43 D CA 0.624 54.658 54.000 0.057 0.000 0.938 43 D CB -0.159 40.658 40.800 0.028 0.000 0.883 43 D HN 0.377 nan 8.370 nan 0.000 0.525 44 H N -1.700 117.292 119.070 -0.130 0.000 3.366 44 H HA -0.186 4.371 4.556 0.003 0.000 0.233 44 H C -0.124 175.043 175.328 -0.268 0.000 1.102 44 H CA 0.970 56.901 56.048 -0.194 0.000 1.184 44 H CB -1.794 27.936 29.762 -0.054 0.000 1.216 44 H HN 0.388 nan 8.280 nan 0.000 0.317 45 S N 0.247 115.878 115.700 -0.115 0.000 2.586 45 S HA 0.581 5.053 4.470 0.003 0.000 0.274 45 S C -0.174 174.303 174.600 -0.205 0.000 1.281 45 S CA -0.757 57.435 58.200 -0.012 0.000 1.035 45 S CB 1.280 64.521 63.200 0.069 0.000 0.962 45 S HN 0.235 nan 8.310 nan 0.000 0.512 46 F N 0.688 120.693 119.950 0.091 0.000 2.411 46 F HA 0.432 4.960 4.527 0.003 0.000 0.352 46 F C 0.675 176.528 175.800 0.088 0.000 1.123 46 F CA -0.660 57.392 58.000 0.086 0.000 1.044 46 F CB 1.330 40.394 39.000 0.107 0.000 1.135 46 F HN 0.693 nan 8.300 nan 0.000 0.461 47 E N 4.513 124.829 120.200 0.194 0.000 2.102 47 E HA 0.314 4.666 4.350 0.003 0.000 0.263 47 E C -1.364 175.318 176.600 0.138 0.000 0.894 47 E CA -1.024 55.459 56.400 0.139 0.000 0.746 47 E CB 1.184 30.930 29.700 0.076 0.000 1.129 47 E HN 0.617 nan 8.360 nan 0.000 0.416 48 L N 4.683 125.994 121.223 0.145 0.000 2.360 48 L HA 0.164 4.506 4.340 0.003 0.000 0.276 48 L C -0.266 176.644 176.870 0.065 0.000 1.121 48 L CA 0.200 55.114 54.840 0.122 0.000 0.845 48 L CB 0.972 43.118 42.059 0.145 0.000 1.143 48 L HN 0.457 nan 8.230 nan 0.000 0.452 49 D N 4.168 124.589 120.400 0.034 0.000 2.494 49 D HA 0.064 4.706 4.640 0.003 0.000 0.217 49 D C 0.895 177.182 176.300 -0.022 0.000 1.153 49 D CA 0.097 54.102 54.000 0.008 0.000 0.954 49 D CB 0.533 41.336 40.800 0.005 0.000 1.034 49 D HN 0.689 nan 8.370 nan 0.000 0.518 50 E N 0.810 121.003 120.200 -0.012 0.000 2.038 50 E HA -0.216 4.135 4.350 0.003 0.000 0.195 50 E C 1.819 178.396 176.600 -0.039 0.000 1.000 50 E CA 2.000 58.384 56.400 -0.027 0.000 0.803 50 E CB 0.077 29.775 29.700 -0.004 0.000 0.750 50 E HN 0.652 nan 8.360 nan 0.000 0.448 51 T N -0.228 114.310 114.554 -0.026 0.000 2.665 51 T HA -0.189 4.162 4.350 0.003 0.000 0.268 51 T C 2.126 176.800 174.700 -0.044 0.000 1.035 51 T CA 1.548 63.630 62.100 -0.030 0.000 1.151 51 T CB -0.455 68.401 68.868 -0.021 0.000 0.862 51 T HN 0.183 nan 8.240 nan 0.000 0.438 52 A N 1.756 124.548 122.820 -0.046 0.000 1.908 52 A HA 0.075 4.396 4.320 0.003 0.000 0.218 52 A C 2.514 180.050 177.584 -0.079 0.000 1.181 52 A CA 1.652 53.655 52.037 -0.057 0.000 0.627 52 A CB -0.957 18.016 19.000 -0.046 0.000 0.818 52 A HN 0.552 nan 8.150 nan 0.000 0.445 53 L N -0.512 120.648 121.223 -0.105 0.000 2.072 53 L HA -0.138 4.204 4.340 0.003 0.000 0.205 53 L C 1.945 178.741 176.870 -0.122 0.000 1.079 53 L CA 1.942 56.685 54.840 -0.161 0.000 0.752 53 L CB -0.959 40.931 42.059 -0.282 0.000 0.906 53 L HN 0.346 nan 8.230 nan 0.000 0.436 54 N N 0.794 119.442 118.700 -0.087 0.000 2.069 54 N HA -0.256 4.486 4.740 0.003 0.000 0.191 54 N C 1.836 177.317 175.510 -0.049 0.000 1.031 54 N CA 1.377 54.394 53.050 -0.055 0.000 0.852 54 N CB -0.481 37.984 38.487 -0.036 0.000 1.018 54 N HN 0.290 nan 8.380 nan 0.000 0.423 55 R N 0.507 120.975 120.500 -0.053 0.000 2.226 55 R HA -0.064 4.277 4.340 0.003 0.000 0.246 55 R C 1.709 177.971 176.300 -0.063 0.000 1.161 55 R CA 1.018 57.085 56.100 -0.055 0.000 0.997 55 R CB -0.082 30.182 30.300 -0.059 0.000 0.870 55 R HN 0.293 nan 8.270 nan 0.000 0.465 56 I N -1.036 119.493 120.570 -0.068 0.000 2.947 56 I HA -0.105 4.066 4.170 0.003 0.000 0.263 56 I C 1.646 177.735 176.117 -0.047 0.000 1.130 56 I CA 0.376 61.633 61.300 -0.071 0.000 1.448 56 I CB 0.188 38.142 38.000 -0.078 0.000 1.222 56 I HN 0.142 nan 8.210 nan 0.000 0.453 57 L N 0.420 121.623 121.223 -0.033 0.000 2.554 57 L HA 0.129 4.470 4.340 0.003 0.000 0.225 57 L C 1.428 178.299 176.870 0.002 0.000 1.104 57 L CA 0.355 55.193 54.840 -0.004 0.000 0.866 57 L CB 0.359 42.428 42.059 0.018 0.000 1.047 57 L HN 0.228 nan 8.230 nan 0.000 0.468 58 L N -0.608 120.609 121.223 -0.009 0.000 2.818 58 L HA 0.179 4.520 4.340 0.003 0.000 0.243 58 L C 0.934 177.800 176.870 -0.008 0.000 1.185 58 L CA -0.260 54.579 54.840 -0.002 0.000 0.988 58 L CB 0.157 42.215 42.059 -0.001 0.000 1.292 58 L HN 0.161 nan 8.230 nan 0.000 0.519 59 S N -1.337 114.353 115.700 -0.017 0.000 2.576 59 S HA 0.010 4.481 4.470 0.003 0.000 0.276 59 S C 1.048 175.641 174.600 -0.012 0.000 1.339 59 S CA -0.454 57.733 58.200 -0.021 0.000 1.039 59 S CB 1.727 64.906 63.200 -0.035 0.000 0.902 59 S HN 0.338 nan 8.310 nan 0.000 0.516 60 E N 2.019 122.212 120.200 -0.011 0.000 2.118 60 E HA -0.186 4.166 4.350 0.003 0.000 0.195 60 E C 2.144 178.742 176.600 -0.004 0.000 0.992 60 E CA 1.152 57.549 56.400 -0.004 0.000 0.804 60 E CB -0.544 29.153 29.700 -0.005 0.000 0.741 60 E HN 0.888 nan 8.360 nan 0.000 0.458 61 A N 0.328 123.141 122.820 -0.011 0.000 1.948 61 A HA -0.171 4.150 4.320 0.003 0.000 0.220 61 A C 2.220 179.800 177.584 -0.006 0.000 1.177 61 A CA 1.933 53.963 52.037 -0.012 0.000 0.636 61 A CB -0.236 18.751 19.000 -0.022 0.000 0.815 61 A HN 0.334 nan 8.150 nan 0.000 0.449 62 V N -2.045 117.866 119.914 -0.005 0.000 3.426 62 V HA 0.166 4.288 4.120 0.003 0.000 0.271 62 V C 1.857 177.959 176.094 0.012 0.000 1.530 62 V CA 0.873 63.174 62.300 0.002 0.000 1.021 62 V CB -0.433 31.386 31.823 -0.005 0.000 0.824 62 V HN 0.563 nan 8.190 nan 0.000 0.432 63 R N 0.526 121.033 120.500 0.011 0.000 2.228 63 R HA -0.245 4.096 4.340 0.003 0.000 0.264 63 R C 1.227 177.544 176.300 0.029 0.000 1.179 63 R CA 2.574 58.686 56.100 0.020 0.000 0.998 63 R CB -0.055 30.255 30.300 0.017 0.000 0.885 63 R HN 0.614 nan 8.270 nan 0.000 0.466 64 D N -0.952 119.464 120.400 0.026 0.000 2.454 64 D HA 0.043 4.684 4.640 0.003 0.000 0.214 64 D C -0.066 176.251 176.300 0.029 0.000 1.088 64 D CA 0.059 54.078 54.000 0.030 0.000 0.855 64 D CB 0.355 41.172 40.800 0.028 0.000 1.025 64 D HN -0.015 nan 8.370 nan 0.000 0.502 65 K N 1.749 122.164 120.400 0.025 0.000 2.414 65 K HA 0.081 4.403 4.320 0.003 0.000 0.272 65 K C 0.328 176.944 176.600 0.027 0.000 0.993 65 K CA 0.216 56.518 56.287 0.024 0.000 0.964 65 K CB 0.638 33.151 32.500 0.022 0.000 0.925 65 K HN -0.010 nan 8.250 nan 0.000 0.487 66 E N 0.699 120.912 120.200 0.022 0.000 2.360 66 E HA 0.099 4.450 4.350 0.003 0.000 0.269 66 E C -0.716 175.896 176.600 0.020 0.000 1.022 66 E CA -0.369 56.042 56.400 0.019 0.000 0.887 66 E CB 1.294 31.000 29.700 0.011 0.000 0.990 66 E HN 0.176 nan 8.360 nan 0.000 0.426 67 V N 3.934 123.860 119.914 0.021 0.000 2.547 67 V HA 0.268 4.390 4.120 0.003 0.000 0.299 67 V C -0.711 175.393 176.094 0.016 0.000 1.040 67 V CA -0.617 61.701 62.300 0.029 0.000 0.913 67 V CB 1.736 33.587 31.823 0.046 0.000 0.992 67 V HN 0.391 nan 8.190 nan 0.000 0.449 68 V N 6.983 126.912 119.914 0.026 0.000 2.311 68 V HA 0.611 4.733 4.120 0.003 0.000 0.275 68 V C 0.514 176.626 176.094 0.031 0.000 1.022 68 V CA -0.212 62.096 62.300 0.013 0.000 0.830 68 V CB 1.082 32.910 31.823 0.009 0.000 1.012 68 V HN 1.043 nan 8.190 nan 0.000 0.452 69 A N 5.615 128.445 122.820 0.016 0.000 2.366 69 A HA 0.659 4.981 4.320 0.003 0.000 0.322 69 A C -0.293 177.299 177.584 0.014 0.000 1.397 69 A CA -0.345 51.712 52.037 0.034 0.000 0.984 69 A CB 0.383 19.395 19.000 0.019 0.000 1.149 69 A HN 0.626 nan 8.150 nan 0.000 0.540 70 V N 2.941 122.877 119.914 0.036 0.000 2.348 70 V HA 0.400 4.522 4.120 0.003 0.000 0.270 70 V C 0.640 176.747 176.094 0.022 0.000 1.037 70 V CA -0.127 62.180 62.300 0.012 0.000 0.872 70 V CB 1.063 32.891 31.823 0.009 0.000 1.002 70 V HN 0.828 nan 8.190 nan 0.000 0.464 71 S N 4.703 120.397 115.700 -0.009 0.000 2.472 71 S HA 0.724 5.195 4.470 0.003 0.000 0.303 71 S C -0.689 173.905 174.600 -0.010 0.000 1.099 71 S CA -0.540 57.656 58.200 -0.006 0.000 1.077 71 S CB 1.462 64.645 63.200 -0.029 0.000 1.031 71 S HN 0.479 nan 8.310 nan 0.000 0.487 72 V N 3.519 123.421 119.914 -0.021 0.000 2.409 72 V HA 0.870 4.992 4.120 0.003 0.000 0.291 72 V C 0.154 176.268 176.094 0.033 0.000 1.020 72 V CA -0.685 61.609 62.300 -0.011 0.000 0.848 72 V CB 0.658 32.436 31.823 -0.075 0.000 0.990 72 V HN 1.022 nan 8.190 nan 0.000 0.430 73 A N 3.346 126.242 122.820 0.125 0.000 2.414 73 A HA 1.072 5.394 4.320 0.003 0.000 0.306 73 A C 0.004 177.690 177.584 0.170 0.000 1.054 73 A CA -0.028 52.135 52.037 0.209 0.000 0.724 73 A CB 2.091 21.349 19.000 0.430 0.000 1.267 73 A HN 1.677 nan 8.150 nan 0.000 0.418 74 G N -0.691 108.124 108.800 0.025 0.000 2.322 74 G HA2 0.657 4.618 3.960 0.003 0.000 0.295 74 G HA3 0.657 4.618 3.960 0.003 0.000 0.295 74 G C -0.083 174.494 174.900 -0.539 0.000 1.369 74 G CA 0.214 45.153 45.100 -0.269 0.000 0.821 74 G HN 2.060 nan 8.290 nan 0.000 0.536 75 A N -0.551 121.771 122.820 -0.829 0.000 2.599 75 A HA 0.389 4.711 4.320 0.003 0.000 0.240 75 A C 0.116 177.589 177.584 -0.184 0.000 1.109 75 A CA 0.509 52.161 52.037 -0.641 0.000 0.798 75 A CB -0.071 18.662 19.000 -0.446 0.000 1.050 75 A HN 1.846 nan 8.150 nan 0.000 0.518 76 F N 0.630 120.462 119.950 -0.197 0.000 2.427 76 F HA 0.490 5.018 4.527 0.003 0.000 0.352 76 F C 1.284 177.032 175.800 -0.086 0.000 1.100 76 F CA -0.290 57.656 58.000 -0.090 0.000 1.191 76 F CB 0.234 39.217 39.000 -0.028 0.000 1.128 76 F HN 0.756 nan 8.300 nan 0.000 0.533 77 R N 2.852 123.073 120.500 -0.464 0.000 3.654 77 R HA -0.183 4.159 4.340 0.003 0.000 0.302 77 R C 0.074 176.199 176.300 -0.291 0.000 1.166 77 R CA 0.641 56.422 56.100 -0.531 0.000 0.810 77 R CB -0.976 28.839 30.300 -0.808 0.000 1.323 77 R HN 0.592 nan 8.270 nan 0.000 0.478 78 K N -0.588 119.694 120.400 -0.196 0.000 2.358 78 K HA 0.274 4.596 4.320 0.003 0.000 0.200 78 K C 0.914 177.440 176.600 -0.124 0.000 1.030 78 K CA 0.887 57.074 56.287 -0.168 0.000 1.097 78 K CB 1.292 33.690 32.500 -0.169 0.000 0.862 78 K HN 0.476 nan 8.250 nan 0.000 0.534 79 G N 0.877 109.624 108.800 -0.088 0.000 2.141 79 G HA2 -0.254 3.708 3.960 0.003 0.000 0.164 79 G HA3 -0.254 3.708 3.960 0.003 0.000 0.164 79 G C 0.694 175.639 174.900 0.076 0.000 1.009 79 G CA 0.244 45.337 45.100 -0.013 0.000 0.677 79 G HN 0.253 nan 8.290 nan 0.000 0.508 80 K N 0.408 120.821 120.400 0.022 0.000 2.009 80 K HA -0.048 4.273 4.320 0.003 0.000 0.210 80 K C 2.610 179.221 176.600 0.019 0.000 1.049 80 K CA 1.676 57.963 56.287 -0.001 0.000 0.929 80 K CB -0.312 32.160 32.500 -0.046 0.000 0.714 80 K HN 0.265 nan 8.250 nan 0.000 0.440 81 S N 0.716 116.452 115.700 0.060 0.000 2.370 81 S HA -0.150 4.321 4.470 0.003 0.000 0.226 81 S C 1.640 176.376 174.600 0.225 0.000 1.033 81 S CA 1.087 59.353 58.200 0.109 0.000 1.011 81 S CB -0.341 62.983 63.200 0.207 0.000 0.852 81 S HN 0.240 nan 8.310 nan 0.000 0.457 82 F N 1.894 121.903 119.950 0.098 0.000 2.126 82 F HA -0.122 4.406 4.527 0.003 0.000 0.299 82 F C 1.906 177.864 175.800 0.264 0.000 1.096 82 F CA 0.991 59.086 58.000 0.158 0.000 1.255 82 F CB -0.549 38.527 39.000 0.126 0.000 0.997 82 F HN 0.167 nan 8.300 nan 0.000 0.479 83 L N 0.042 121.431 121.223 0.275 0.000 2.083 83 L HA -0.212 4.130 4.340 0.003 0.000 0.209 83 L C 2.097 179.049 176.870 0.137 0.000 1.083 83 L CA 1.864 56.816 54.840 0.186 0.000 0.752 83 L CB -0.649 41.469 42.059 0.099 0.000 0.899 83 L HN 0.178 nan 8.230 nan 0.000 0.433 84 M N -1.812 117.835 119.600 0.079 0.000 2.334 84 M HA -0.075 4.407 4.480 0.003 0.000 0.266 84 M C 1.628 178.077 176.300 0.248 0.000 1.082 84 M CA 0.888 56.257 55.300 0.116 0.000 1.141 84 M CB -0.769 31.709 32.600 -0.203 0.000 1.380 84 M HN 0.131 nan 8.290 nan 0.000 0.440 85 D N 0.870 121.385 120.400 0.193 0.000 2.158 85 D HA -0.130 4.512 4.640 0.003 0.000 0.197 85 D C 1.686 177.924 176.300 -0.103 0.000 0.995 85 D CA 1.441 55.448 54.000 0.012 0.000 0.846 85 D CB -0.238 40.481 40.800 -0.135 0.000 0.941 85 D HN 0.267 nan 8.370 nan 0.000 0.456 86 F N -0.113 119.837 119.950 -0.000 0.000 2.456 86 F HA 0.124 4.653 4.527 0.003 0.000 0.298 86 F C 2.385 178.266 175.800 0.134 0.000 1.104 86 F CA 0.427 58.467 58.000 0.068 0.000 1.435 86 F CB -0.189 38.796 39.000 -0.026 0.000 1.078 86 F HN -0.094 nan 8.300 nan 0.000 0.546 87 M N -0.811 118.913 119.600 0.207 0.000 2.200 87 M HA -0.136 4.345 4.480 0.003 0.000 0.265 87 M C 2.060 178.357 176.300 -0.005 0.000 1.066 87 M CA 1.362 56.701 55.300 0.066 0.000 1.127 87 M CB -0.419 32.195 32.600 0.023 0.000 1.379 87 M HN 0.119 nan 8.290 nan 0.000 0.420 88 L N -0.746 120.488 121.223 0.018 0.000 2.201 88 L HA -0.177 4.164 4.340 0.003 0.000 0.212 88 L C 2.494 179.476 176.870 0.187 0.000 1.105 88 L CA 1.046 55.887 54.840 0.002 0.000 0.775 88 L CB -0.583 41.463 42.059 -0.021 0.000 0.913 88 L HN 0.273 nan 8.230 nan 0.000 0.440 89 R N -1.019 119.630 120.500 0.248 0.000 2.081 89 R HA -0.208 4.134 4.340 0.003 0.000 0.235 89 R C 2.307 178.816 176.300 0.349 0.000 1.131 89 R CA 1.617 57.951 56.100 0.390 0.000 0.960 89 R CB -0.353 30.266 30.300 0.532 0.000 0.856 89 R HN 0.224 nan 8.270 nan 0.000 0.436 90 Y N 0.648 120.880 120.300 -0.113 0.000 2.114 90 Y HA -0.260 4.291 4.550 0.003 0.000 0.284 90 Y C 2.048 177.678 175.900 -0.449 0.000 1.143 90 Y CA 1.617 59.294 58.100 -0.706 0.000 1.135 90 Y CB -0.115 37.677 38.460 -1.114 0.000 0.980 90 Y HN -0.067 nan 8.280 nan 0.000 0.499 91 M N -0.831 118.461 119.600 -0.514 0.000 2.082 91 M HA -0.285 4.197 4.480 0.003 0.000 0.258 91 M C 2.102 178.125 176.300 -0.461 0.000 1.071 91 M CA 1.765 56.561 55.300 -0.840 0.000 1.103 91 M CB -1.966 29.570 32.600 -1.774 0.000 1.307 91 M HN 0.342 nan 8.290 nan 0.000 0.409 92 Y N 0.671 120.933 120.300 -0.063 0.000 2.483 92 Y HA -0.117 4.434 4.550 0.003 0.000 0.291 92 Y C 0.656 176.590 175.900 0.057 0.000 1.143 92 Y CA 0.726 58.913 58.100 0.144 0.000 1.289 92 Y CB -0.313 38.297 38.460 0.251 0.000 0.983 92 Y HN 0.364 nan 8.280 nan 0.000 0.556 93 N N -0.600 118.152 118.700 0.087 0.000 2.697 93 N HA 0.075 4.816 4.740 0.003 0.000 0.253 93 N C 0.384 175.836 175.510 -0.097 0.000 1.604 93 N CA -0.031 53.059 53.050 0.067 0.000 0.772 93 N CB 0.702 39.307 38.487 0.196 0.000 1.267 93 N HN 0.288 nan 8.380 nan 0.000 0.510 94 Q N 0.080 119.713 119.800 -0.278 0.000 2.230 94 Q HA 0.036 4.377 4.340 0.003 0.000 0.202 94 Q C 0.970 176.817 176.000 -0.255 0.000 0.963 94 Q CA 1.233 56.700 55.803 -0.560 0.000 0.866 94 Q CB 0.467 28.857 28.738 -0.579 0.000 0.931 94 Q HN 0.255 nan 8.270 nan 0.000 0.452 95 E N -0.921 119.233 120.200 -0.076 0.000 2.307 95 E HA 0.032 4.384 4.350 0.003 0.000 0.195 95 E C 1.869 178.532 176.600 0.104 0.000 0.975 95 E CA 0.229 56.640 56.400 0.018 0.000 0.878 95 E CB 0.200 29.910 29.700 0.016 0.000 0.845 95 E HN 0.154 nan 8.360 nan 0.000 0.488 96 S N 0.666 116.447 115.700 0.134 0.000 2.426 96 S HA -0.271 4.201 4.470 0.003 0.000 0.253 96 S C 1.600 176.325 174.600 0.208 0.000 1.104 96 S CA 1.873 60.183 58.200 0.184 0.000 1.158 96 S CB -0.148 63.197 63.200 0.242 0.000 1.043 96 S HN 0.207 nan 8.310 nan 0.000 0.443 97 V N -0.760 119.355 119.914 0.336 0.000 1.882 97 V HA -0.272 3.850 4.120 0.003 0.000 0.087 97 V C 0.491 176.671 176.094 0.144 0.000 0.905 97 V CA 1.936 64.403 62.300 0.279 0.000 1.683 97 V CB -1.085 30.833 31.823 0.158 0.000 1.625 97 V HN 0.517 nan 8.190 nan 0.000 0.903 98 D N -1.201 119.277 120.400 0.130 0.000 2.540 98 D HA 0.164 4.806 4.640 0.003 0.000 0.229 98 D C 1.259 177.555 176.300 -0.006 0.000 1.250 98 D CA 0.343 54.343 54.000 0.001 0.000 0.817 98 D CB 0.045 40.872 40.800 0.044 0.000 1.060 98 D HN 0.752 nan 8.370 nan 0.000 0.508 99 W N -0.158 121.207 121.300 0.107 0.000 2.331 99 W HA -0.171 4.491 4.660 0.003 0.000 0.291 99 W C 1.108 177.718 176.519 0.151 0.000 1.214 99 W CA 0.322 57.742 57.345 0.125 0.000 1.228 99 W CB -1.323 28.225 29.460 0.146 0.000 1.135 99 W HN -0.115 nan 8.180 nan 0.000 0.537 100 V N 1.988 121.463 119.914 -0.733 0.000 2.324 100 V HA 0.011 4.132 4.120 0.003 0.000 0.250 100 V C 1.403 177.461 176.094 -0.061 0.000 1.060 100 V CA 2.824 64.800 62.300 -0.540 0.000 1.042 100 V CB -1.167 30.217 31.823 -0.731 0.000 0.650 100 V HN 0.598 nan 8.190 nan 0.000 0.450 101 G N -1.199 107.572 108.800 -0.049 0.000 2.357 101 G HA2 -0.043 3.918 3.960 0.003 0.000 0.643 101 G HA3 -0.043 3.918 3.960 0.003 0.000 0.643 101 G C -1.277 173.652 174.900 0.049 0.000 1.358 101 G CA -0.338 44.784 45.100 0.038 0.000 0.986 101 G HN 0.175 nan 8.290 nan 0.000 0.620 102 D N -0.485 119.955 120.400 0.066 0.000 2.450 102 D HA 0.294 4.936 4.640 0.003 0.000 0.247 102 D C 1.247 177.628 176.300 0.134 0.000 1.162 102 D CA 0.192 54.246 54.000 0.090 0.000 0.879 102 D CB 0.442 41.284 40.800 0.071 0.000 1.163 102 D HN 0.457 nan 8.370 nan 0.000 0.472 103 Y N 3.732 124.044 120.300 0.019 0.000 1.977 103 Y HA -0.271 4.281 4.550 0.003 0.000 0.264 103 Y C 0.689 176.617 175.900 0.046 0.000 1.167 103 Y CA 1.837 59.956 58.100 0.031 0.000 1.102 103 Y CB -0.344 38.129 38.460 0.021 0.000 0.948 103 Y HN 0.466 nan 8.280 nan 0.000 0.489 104 N N 1.343 120.077 118.700 0.056 0.000 3.254 104 N HA 0.213 4.955 4.740 0.003 0.000 0.308 104 N C -1.041 174.464 175.510 -0.009 0.000 1.281 104 N CA 0.011 53.036 53.050 -0.043 0.000 1.212 104 N CB 0.143 38.647 38.487 0.028 0.000 1.478 104 N HN 0.242 nan 8.380 nan 0.000 0.548 105 E N 0.166 120.359 120.200 -0.012 0.000 2.380 105 E HA 0.321 4.673 4.350 0.003 0.000 0.281 105 E C -2.812 173.800 176.600 0.019 0.000 0.999 105 E CA -2.058 54.346 56.400 0.006 0.000 0.800 105 E CB 1.624 31.338 29.700 0.024 0.000 1.228 105 E HN -0.059 nan 8.360 nan 0.000 0.436 106 P HA 0.121 nan 4.420 nan 0.000 0.269 106 P C -0.500 176.830 177.300 0.051 0.000 1.215 106 P CA -0.033 63.082 63.100 0.025 0.000 0.780 106 P CB 0.387 32.078 31.700 -0.015 0.000 0.898 107 L N 1.558 122.836 121.223 0.093 0.000 2.456 107 L HA 0.333 4.675 4.340 0.003 0.000 0.272 107 L C 1.108 177.977 176.870 -0.001 0.000 1.189 107 L CA 0.352 55.217 54.840 0.042 0.000 0.846 107 L CB -0.185 41.881 42.059 0.011 0.000 1.111 107 L HN 0.487 nan 8.230 nan 0.000 0.475 108 T N -0.749 113.792 114.554 -0.022 0.000 2.865 108 T HA 0.906 5.257 4.350 0.003 0.000 0.294 108 T C -0.044 174.622 174.700 -0.057 0.000 1.119 108 T CA -0.132 61.942 62.100 -0.042 0.000 1.007 108 T CB 2.316 71.158 68.868 -0.042 0.000 1.225 108 T HN 1.065 nan 8.240 nan 0.000 0.515 109 G N 0.417 109.143 108.800 -0.123 0.000 2.255 109 G HA2 0.223 4.185 3.960 0.003 0.000 0.216 109 G HA3 0.223 4.185 3.960 0.003 0.000 0.216 109 G C -1.315 173.421 174.900 -0.274 0.000 1.307 109 G CA -0.744 44.240 45.100 -0.193 0.000 1.162 109 G HN 0.795 nan 8.290 nan 0.000 0.494 110 F N 1.529 121.474 119.950 -0.007 0.000 2.380 110 F HA 0.790 5.318 4.527 0.003 0.000 0.319 110 F C 1.130 176.944 175.800 0.023 0.000 1.113 110 F CA 0.298 58.342 58.000 0.073 0.000 1.056 110 F CB 1.970 41.129 39.000 0.265 0.000 1.289 110 F HN 0.922 nan 8.300 nan 0.000 0.515 111 S N -0.922 114.947 115.700 0.281 0.000 2.638 111 S HA 0.357 4.829 4.470 0.003 0.000 0.274 111 S C -0.821 173.888 174.600 0.182 0.000 1.157 111 S CA -0.985 57.306 58.200 0.152 0.000 0.826 111 S CB 0.856 64.157 63.200 0.168 0.000 1.139 111 S HN 0.642 nan 8.310 nan 0.000 0.474 112 W N 0.931 122.353 121.300 0.203 0.000 2.640 112 W HA 0.308 4.970 4.660 0.003 0.000 0.268 112 W C 2.577 179.227 176.519 0.217 0.000 1.263 112 W CA 0.133 57.635 57.345 0.263 0.000 1.344 112 W CB -0.032 29.544 29.460 0.193 0.000 1.093 112 W HN 0.798 nan 8.180 nan 0.000 0.603 113 R N 1.750 122.477 120.500 0.378 0.000 2.211 113 R HA -0.080 4.262 4.340 0.003 0.000 0.240 113 R C 1.021 177.453 176.300 0.220 0.000 1.144 113 R CA 1.363 57.624 56.100 0.268 0.000 0.992 113 R CB -0.977 29.455 30.300 0.219 0.000 0.869 113 R HN 0.126 nan 8.270 nan 0.000 0.462 114 G N -0.784 108.150 108.800 0.224 0.000 2.484 114 G HA2 0.291 4.253 3.960 0.003 0.000 0.235 114 G HA3 0.291 4.253 3.960 0.003 0.000 0.235 114 G C 0.692 175.679 174.900 0.146 0.000 1.282 114 G CA 0.201 45.402 45.100 0.168 0.000 0.857 114 G HN 0.490 nan 8.290 nan 0.000 0.571 115 G N -0.688 108.172 108.800 0.101 0.000 2.179 115 G HA2 0.047 4.008 3.960 0.003 0.000 0.260 115 G HA3 0.047 4.008 3.960 0.003 0.000 0.260 115 G C 0.729 175.680 174.900 0.085 0.000 0.977 115 G CA 1.247 46.397 45.100 0.082 0.000 0.641 115 G HN 2.717 nan 8.290 nan 0.000 0.533 116 S N -1.439 114.318 115.700 0.096 0.000 3.833 116 S HA -0.085 4.387 4.470 0.003 0.000 0.638 116 S C -0.491 174.176 174.600 0.113 0.000 1.967 116 S CA 1.593 59.848 58.200 0.093 0.000 2.145 116 S CB -1.044 62.197 63.200 0.069 0.000 0.329 116 S HN 2.081 nan 8.310 nan 0.000 1.786 117 E N 1.061 121.324 120.200 0.105 0.000 2.649 117 E HA 0.326 4.678 4.350 0.003 0.000 0.310 117 E C -0.079 176.579 176.600 0.096 0.000 1.036 117 E CA -0.134 56.337 56.400 0.118 0.000 0.772 117 E CB 0.562 30.357 29.700 0.159 0.000 1.513 117 E HN 0.789 nan 8.360 nan 0.000 0.384 118 R N 2.151 122.691 120.500 0.066 0.000 3.525 118 R HA -0.143 4.198 4.340 0.003 0.000 0.276 118 R C -0.471 175.859 176.300 0.051 0.000 1.116 118 R CA 1.331 57.463 56.100 0.053 0.000 0.745 118 R CB -0.784 29.553 30.300 0.062 0.000 1.185 118 R HN 0.614 nan 8.270 nan 0.000 0.454 119 E N 0.836 121.046 120.200 0.017 0.000 2.166 119 E HA 0.379 4.731 4.350 0.003 0.000 0.275 119 E C -0.497 176.010 176.600 -0.154 0.000 0.941 119 E CA -0.081 56.292 56.400 -0.044 0.000 0.784 119 E CB 1.870 31.537 29.700 -0.055 0.000 1.115 119 E HN 0.282 nan 8.360 nan 0.000 0.399 120 T N -0.326 114.160 114.554 -0.114 0.000 2.903 120 T HA 0.355 4.707 4.350 0.003 0.000 0.299 120 T C -0.182 174.464 174.700 -0.090 0.000 1.093 120 T CA -0.769 61.259 62.100 -0.120 0.000 1.002 120 T CB 1.212 70.046 68.868 -0.057 0.000 1.127 120 T HN 0.256 nan 8.240 nan 0.000 0.488 121 T N 2.233 116.736 114.554 -0.085 0.000 2.831 121 T HA 0.535 4.887 4.350 0.003 0.000 0.291 121 T C 0.641 175.363 174.700 0.037 0.000 0.981 121 T CA 1.106 63.201 62.100 -0.008 0.000 1.174 121 T CB -0.522 68.346 68.868 0.000 0.000 0.929 121 T HN 1.172 nan 8.240 nan 0.000 0.532 122 G N 2.703 111.556 108.800 0.088 0.000 2.325 122 G HA2 0.464 4.426 3.960 0.003 0.000 0.295 122 G HA3 0.464 4.426 3.960 0.003 0.000 0.295 122 G C -1.878 173.105 174.900 0.138 0.000 1.274 122 G CA -0.908 44.264 45.100 0.120 0.000 0.857 122 G HN 0.653 nan 8.290 nan 0.000 0.499 123 I N 1.026 121.689 120.570 0.154 0.000 2.418 123 I HA 0.393 4.565 4.170 0.003 0.000 0.287 123 I C -0.536 175.694 176.117 0.188 0.000 1.008 123 I CA -0.606 60.796 61.300 0.169 0.000 1.104 123 I CB 1.981 40.103 38.000 0.205 0.000 1.264 123 I HN 0.332 nan 8.210 nan 0.000 0.438 124 Q N 6.736 126.662 119.800 0.211 0.000 2.316 124 Q HA 0.673 5.015 4.340 0.003 0.000 0.264 124 Q C -0.813 175.454 176.000 0.444 0.000 0.987 124 Q CA -0.739 55.261 55.803 0.329 0.000 0.852 124 Q CB 3.436 32.436 28.738 0.436 0.000 1.287 124 Q HN 0.672 nan 8.270 nan 0.000 0.448 125 I N -2.211 118.631 120.570 0.454 0.000 2.646 125 I HA 0.506 4.678 4.170 0.003 0.000 0.299 125 I C -0.749 175.655 176.117 0.479 0.000 1.036 125 I CA -0.988 60.608 61.300 0.493 0.000 1.074 125 I CB 2.094 40.259 38.000 0.275 0.000 1.258 125 I HN 0.664 nan 8.210 nan 0.000 0.430 126 W N 5.284 126.744 121.300 0.266 0.000 2.253 126 W HA 0.120 4.782 4.660 0.003 0.000 0.322 126 W C 1.187 177.651 176.519 -0.092 0.000 1.342 126 W CA 0.049 57.348 57.345 -0.077 0.000 1.218 126 W CB 1.565 30.994 29.460 -0.051 0.000 1.205 126 W HN 0.904 nan 8.180 nan 0.000 0.551 127 S N 2.064 117.351 115.700 -0.688 0.000 2.547 127 S HA -0.135 4.337 4.470 0.003 0.000 0.235 127 S C 0.292 174.634 174.600 -0.429 0.000 0.980 127 S CA 0.625 58.525 58.200 -0.499 0.000 0.941 127 S CB -0.016 62.844 63.200 -0.566 0.000 0.763 127 S HN 0.575 nan 8.310 nan 0.000 0.532 128 E N 0.884 120.801 120.200 -0.471 0.000 2.191 128 E HA 0.399 4.750 4.350 0.003 0.000 0.263 128 E C -1.056 175.325 176.600 -0.366 0.000 0.881 128 E CA -0.820 55.356 56.400 -0.373 0.000 0.757 128 E CB 0.840 30.295 29.700 -0.407 0.000 1.147 128 E HN 0.220 nan 8.360 nan 0.000 0.414 129 I N 5.325 125.727 120.570 -0.280 0.000 2.325 129 I HA 0.182 4.354 4.170 0.003 0.000 0.291 129 I C -0.080 175.882 176.117 -0.259 0.000 1.019 129 I CA -0.327 60.867 61.300 -0.175 0.000 1.302 129 I CB -0.069 37.899 38.000 -0.053 0.000 1.401 129 I HN 0.521 nan 8.210 nan 0.000 0.485 130 F N 6.253 126.185 119.950 -0.031 0.000 2.484 130 F HA 0.232 4.760 4.527 0.003 0.000 0.360 130 F C 0.574 176.346 175.800 -0.046 0.000 1.101 130 F CA -0.211 57.745 58.000 -0.073 0.000 1.251 130 F CB 0.478 39.404 39.000 -0.124 0.000 1.132 130 F HN 0.208 nan 8.300 nan 0.000 0.570 131 L N 5.671 126.965 121.223 0.117 0.000 2.313 131 L HA 0.456 4.798 4.340 0.003 0.000 0.273 131 L C -0.341 176.560 176.870 0.052 0.000 1.028 131 L CA -0.142 54.736 54.840 0.063 0.000 0.871 131 L CB 0.499 42.575 42.059 0.030 0.000 1.242 131 L HN 0.591 nan 8.230 nan 0.000 0.434 132 I N 2.647 123.240 120.570 0.039 0.000 2.707 132 I HA 0.329 4.501 4.170 0.003 0.000 0.309 132 I C -0.178 175.941 176.117 0.003 0.000 1.001 132 I CA -0.720 60.584 61.300 0.008 0.000 1.129 132 I CB 2.015 40.006 38.000 -0.014 0.000 1.308 132 I HN 0.535 nan 8.210 nan 0.000 0.466 133 N N 5.334 124.031 118.700 -0.005 0.000 2.476 133 N HA 0.261 5.003 4.740 0.003 0.000 0.257 133 N C -0.968 174.538 175.510 -0.006 0.000 0.970 133 N CA -0.589 52.459 53.050 -0.003 0.000 0.938 133 N CB 1.657 40.143 38.487 -0.001 0.000 1.144 133 N HN 0.414 nan 8.380 nan 0.000 0.500 134 K N 1.994 122.391 120.400 -0.005 0.000 2.355 134 K HA 0.105 4.427 4.320 0.003 0.000 0.270 134 K C -1.379 175.218 176.600 -0.004 0.000 1.003 134 K CA -1.282 55.000 56.287 -0.007 0.000 0.957 134 K CB 0.714 33.209 32.500 -0.008 0.000 0.939 134 K HN 0.167 nan 8.250 nan 0.000 0.482 135 P HA -0.273 nan 4.420 nan 0.000 0.217 135 P C 0.551 177.852 177.300 0.001 0.000 1.158 135 P CA 1.601 64.701 63.100 0.000 0.000 0.887 135 P CB -0.034 31.667 31.700 0.001 0.000 0.792 136 D N -1.942 118.458 120.400 -0.001 0.000 2.403 136 D HA -0.090 4.552 4.640 0.003 0.000 0.227 136 D C 1.370 177.671 176.300 0.001 0.000 0.995 136 D CA 1.205 55.205 54.000 -0.000 0.000 0.928 136 D CB -0.777 40.022 40.800 -0.001 0.000 0.887 136 D HN 0.339 nan 8.370 nan 0.000 0.529 137 G N 1.095 109.895 108.800 0.001 0.000 2.217 137 G HA2 -0.326 3.636 3.960 0.003 0.000 0.246 137 G HA3 -0.326 3.636 3.960 0.003 0.000 0.246 137 G C 0.290 175.191 174.900 0.003 0.000 0.990 137 G CA 0.209 45.310 45.100 0.002 0.000 0.627 137 G HN 0.547 nan 8.290 nan 0.000 0.522 138 K N 0.877 121.278 120.400 0.002 0.000 2.451 138 K HA 0.329 4.651 4.320 0.003 0.000 0.280 138 K C 0.335 176.937 176.600 0.004 0.000 1.020 138 K CA -0.126 56.162 56.287 0.003 0.000 1.008 138 K CB 0.308 32.809 32.500 0.002 0.000 0.917 138 K HN 0.095 nan 8.250 nan 0.000 0.478 139 K N 4.748 125.152 120.400 0.007 0.000 2.273 139 K HA 0.099 4.420 4.320 0.003 0.000 0.287 139 K C -0.817 175.790 176.600 0.012 0.000 1.089 139 K CA -0.571 55.722 56.287 0.010 0.000 0.909 139 K CB 0.425 32.931 32.500 0.011 0.000 1.123 139 K HN 0.385 nan 8.250 nan 0.000 0.473 140 V N 1.496 121.418 119.914 0.014 0.000 2.630 140 V HA 0.892 5.014 4.120 0.003 0.000 0.305 140 V C -0.332 175.780 176.094 0.030 0.000 1.046 140 V CA -0.868 61.442 62.300 0.018 0.000 0.934 140 V CB 1.475 33.304 31.823 0.011 0.000 1.003 140 V HN 0.740 nan 8.190 nan 0.000 0.451 141 A N 4.016 126.858 122.820 0.036 0.000 2.305 141 A HA 0.812 5.133 4.320 0.003 0.000 0.322 141 A C -0.462 177.166 177.584 0.073 0.000 1.187 141 A CA -0.613 51.456 52.037 0.052 0.000 0.825 141 A CB 1.269 20.294 19.000 0.042 0.000 1.164 141 A HN 1.295 nan 8.150 nan 0.000 0.498 142 V N 3.268 123.253 119.914 0.118 0.000 2.448 142 V HA 0.484 4.605 4.120 0.003 0.000 0.295 142 V C -0.615 175.608 176.094 0.215 0.000 1.025 142 V CA -0.457 61.932 62.300 0.149 0.000 0.859 142 V CB 1.259 33.169 31.823 0.144 0.000 0.988 142 V HN 0.831 nan 8.190 nan 0.000 0.431 143 L N 6.663 127.994 121.223 0.180 0.000 2.333 143 L HA 0.677 5.018 4.340 0.003 0.000 0.280 143 L C -0.972 176.039 176.870 0.235 0.000 1.004 143 L CA 0.034 55.003 54.840 0.214 0.000 0.820 143 L CB 1.417 43.581 42.059 0.175 0.000 1.247 143 L HN 0.535 nan 8.230 nan 0.000 0.416 144 L N 6.326 127.749 121.223 0.334 0.000 2.309 144 L HA 0.639 4.981 4.340 0.003 0.000 0.282 144 L C -0.282 176.826 176.870 0.397 0.000 1.036 144 L CA -0.526 54.520 54.840 0.342 0.000 0.806 144 L CB 1.588 43.913 42.059 0.443 0.000 1.220 144 L HN 0.735 nan 8.230 nan 0.000 0.429 145 M N 1.021 120.751 119.600 0.217 0.000 2.386 145 M HA 0.498 4.980 4.480 0.003 0.000 0.293 145 M C -1.416 174.834 176.300 -0.083 0.000 1.120 145 M CA -0.705 54.689 55.300 0.157 0.000 0.909 145 M CB 2.615 35.325 32.600 0.183 0.000 1.661 145 M HN 0.339 nan 8.290 nan 0.000 0.452 146 D N 2.060 122.312 120.400 -0.247 0.000 2.177 146 D HA 0.442 5.083 4.640 0.003 0.000 0.247 146 D C -1.086 175.184 176.300 -0.050 0.000 1.063 146 D CA 0.194 54.014 54.000 -0.299 0.000 0.867 146 D CB 1.881 42.353 40.800 -0.546 0.000 1.168 146 D HN 0.735 nan 8.370 nan 0.000 0.445 147 T N 2.903 117.461 114.554 0.006 0.000 2.864 147 T HA 0.223 4.574 4.350 0.003 0.000 0.299 147 T C -0.136 174.638 174.700 0.123 0.000 1.011 147 T CA -0.652 61.505 62.100 0.096 0.000 0.975 147 T CB 1.593 70.548 68.868 0.145 0.000 0.962 147 T HN 0.287 nan 8.240 nan 0.000 0.448 148 Q N 1.830 121.704 119.800 0.123 0.000 2.230 148 Q HA 0.735 5.076 4.340 0.003 0.000 0.253 148 Q C -0.093 176.013 176.000 0.177 0.000 0.919 148 Q CA -0.076 55.798 55.803 0.119 0.000 0.908 148 Q CB 1.198 29.976 28.738 0.066 0.000 1.245 148 Q HN 0.946 nan 8.270 nan 0.000 0.437 149 G N 0.694 109.620 108.800 0.211 0.000 2.576 149 G HA2 0.498 4.459 3.960 0.003 0.000 0.290 149 G HA3 0.498 4.459 3.960 0.003 0.000 0.290 149 G C -1.510 173.585 174.900 0.325 0.000 1.442 149 G CA -0.688 44.610 45.100 0.330 0.000 0.792 149 G HN 0.472 nan 8.290 nan 0.000 0.491 150 T N 1.400 116.180 114.554 0.377 0.000 2.809 150 T HA 0.371 4.723 4.350 0.003 0.000 0.296 150 T C -0.461 174.550 174.700 0.518 0.000 1.015 150 T CA -0.250 62.065 62.100 0.357 0.000 0.954 150 T CB 0.700 69.696 68.868 0.214 0.000 0.950 150 T HN 0.286 nan 8.240 nan 0.000 0.450 151 F N 1.806 121.818 119.950 0.104 0.000 2.663 151 F HA 0.318 4.847 4.527 0.003 0.000 0.299 151 F C 0.787 176.679 175.800 0.153 0.000 1.143 151 F CA -1.106 56.980 58.000 0.143 0.000 1.387 151 F CB -0.283 38.755 39.000 0.063 0.000 1.019 151 F HN 0.388 nan 8.300 nan 0.000 0.523 152 D N -1.275 119.288 120.400 0.271 0.000 2.374 152 D HA 0.588 5.230 4.640 0.003 0.000 0.239 152 D C 0.424 176.803 176.300 0.132 0.000 0.991 152 D CA 0.180 54.287 54.000 0.179 0.000 0.960 152 D CB 2.019 42.906 40.800 0.144 0.000 1.284 152 D HN -0.070 nan 8.370 nan 0.000 0.512 153 S N -0.049 115.710 115.700 0.099 0.000 3.830 153 S HA -0.213 4.258 4.470 0.003 0.000 0.635 153 S C 0.595 175.232 174.600 0.061 0.000 2.022 153 S CA 0.161 58.406 58.200 0.076 0.000 2.279 153 S CB -0.548 62.700 63.200 0.081 0.000 0.329 153 S HN 0.646 nan 8.310 nan 0.000 1.707 154 Q N -0.512 119.320 119.800 0.054 0.000 2.477 154 Q HA 0.396 4.738 4.340 0.003 0.000 0.252 154 Q C 2.083 178.113 176.000 0.051 0.000 0.869 154 Q CA 1.048 56.874 55.803 0.038 0.000 0.969 154 Q CB 0.281 29.035 28.738 0.026 0.000 1.144 154 Q HN 0.513 nan 8.270 nan 0.000 0.577 155 S N -0.352 115.389 115.700 0.069 0.000 2.371 155 S HA -0.059 4.413 4.470 0.003 0.000 0.221 155 S C 1.457 176.168 174.600 0.184 0.000 1.036 155 S CA 1.382 59.641 58.200 0.098 0.000 0.965 155 S CB -0.094 63.153 63.200 0.078 0.000 0.845 155 S HN 0.604 nan 8.310 nan 0.000 0.475 156 T N -0.104 114.547 114.554 0.161 0.000 3.330 156 T HA 0.347 4.699 4.350 0.003 0.000 0.249 156 T C 0.740 175.515 174.700 0.126 0.000 0.980 156 T CA -0.115 62.077 62.100 0.153 0.000 0.920 156 T CB 0.021 68.963 68.868 0.123 0.000 1.065 156 T HN 0.111 nan 8.240 nan 0.000 0.588 157 L N -0.048 121.234 121.223 0.098 0.000 2.685 157 L HA 0.558 4.900 4.340 0.003 0.000 0.235 157 L C 1.858 178.732 176.870 0.007 0.000 1.070 157 L CA 0.618 55.483 54.840 0.041 0.000 0.888 157 L CB 0.262 42.332 42.059 0.019 0.000 1.203 157 L HN 0.087 nan 8.230 nan 0.000 0.499 158 R N -0.604 119.932 120.500 0.059 0.000 2.426 158 R HA 0.125 4.467 4.340 0.003 0.000 0.263 158 R C 0.279 176.696 176.300 0.194 0.000 0.961 158 R CA 0.503 56.651 56.100 0.080 0.000 1.086 158 R CB 0.090 30.433 30.300 0.071 0.000 1.186 158 R HN 0.234 nan 8.270 nan 0.000 0.537 159 D N -1.555 118.971 120.400 0.210 0.000 2.500 159 D HA 0.019 4.660 4.640 0.003 0.000 0.218 159 D C 0.786 177.242 176.300 0.260 0.000 1.140 159 D CA 0.179 54.367 54.000 0.314 0.000 0.830 159 D CB 0.597 41.518 40.800 0.201 0.000 1.055 159 D HN -0.018 nan 8.370 nan 0.000 0.512 160 S N -1.296 114.490 115.700 0.144 0.000 2.893 160 S HA 0.478 4.950 4.470 0.003 0.000 0.258 160 S C 1.266 175.816 174.600 -0.084 0.000 1.034 160 S CA 0.439 58.697 58.200 0.097 0.000 1.167 160 S CB 0.240 63.528 63.200 0.146 0.000 1.137 160 S HN 0.199 nan 8.310 nan 0.000 0.650 161 A N 0.931 123.720 122.820 -0.050 0.000 2.063 161 A HA 0.168 4.490 4.320 0.003 0.000 0.211 161 A C 2.162 179.745 177.584 -0.002 0.000 1.177 161 A CA 1.354 53.367 52.037 -0.039 0.000 0.759 161 A CB -1.010 17.930 19.000 -0.099 0.000 0.857 161 A HN 0.631 nan 8.150 nan 0.000 0.468 162 T N -1.978 112.560 114.554 -0.028 0.000 2.770 162 T HA -0.100 4.251 4.350 0.003 0.000 0.263 162 T C 1.725 176.229 174.700 -0.327 0.000 1.039 162 T CA 1.724 63.697 62.100 -0.213 0.000 1.142 162 T CB -0.713 67.993 68.868 -0.272 0.000 0.868 162 T HN 0.028 nan 8.240 nan 0.000 0.435 163 V N 0.883 120.752 119.914 -0.076 0.000 2.469 163 V HA -0.045 4.076 4.120 0.003 0.000 0.251 163 V C 2.229 178.367 176.094 0.073 0.000 1.064 163 V CA 1.967 64.280 62.300 0.022 0.000 1.066 163 V CB -1.069 30.867 31.823 0.190 0.000 0.667 163 V HN 0.518 nan 8.190 nan 0.000 0.461 164 F N 1.486 121.407 119.950 -0.050 0.000 2.039 164 F HA -0.109 4.420 4.527 0.003 0.000 0.294 164 F C 2.354 178.138 175.800 -0.027 0.000 1.130 164 F CA 1.393 59.386 58.000 -0.012 0.000 1.189 164 F CB -1.029 37.961 39.000 -0.017 0.000 0.983 164 F HN 0.089 nan 8.300 nan 0.000 0.471 165 A N 0.757 123.483 122.820 -0.157 0.000 1.927 165 A HA -0.251 4.071 4.320 0.003 0.000 0.220 165 A C 2.451 179.825 177.584 -0.350 0.000 1.185 165 A CA 2.137 54.093 52.037 -0.134 0.000 0.639 165 A CB -1.442 17.473 19.000 -0.143 0.000 0.820 165 A HN 0.580 nan 8.150 nan 0.000 0.451 166 L N 0.051 120.917 121.223 -0.595 0.000 2.056 166 L HA -0.171 4.171 4.340 0.003 0.000 0.207 166 L C 3.009 179.633 176.870 -0.411 0.000 1.078 166 L CA 1.915 56.395 54.840 -0.599 0.000 0.749 166 L CB -0.319 41.383 42.059 -0.596 0.000 0.901 166 L HN 0.646 nan 8.230 nan 0.000 0.433 167 S N -2.150 113.367 115.700 -0.305 0.000 2.423 167 S HA -0.169 4.302 4.470 0.003 0.000 0.231 167 S C 1.726 176.125 174.600 -0.336 0.000 1.014 167 S CA 1.622 59.684 58.200 -0.231 0.000 0.965 167 S CB -0.433 62.711 63.200 -0.093 0.000 0.785 167 S HN 0.418 nan 8.310 nan 0.000 0.495 168 T N 1.778 116.022 114.554 -0.517 0.000 3.014 168 T HA 0.271 4.623 4.350 0.003 0.000 0.263 168 T C 1.604 175.926 174.700 -0.631 0.000 1.078 168 T CA 0.841 62.519 62.100 -0.703 0.000 1.135 168 T CB -0.198 67.918 68.868 -1.252 0.000 0.895 168 T HN 0.391 nan 8.240 nan 0.000 0.480 169 M N -0.159 119.110 119.600 -0.551 0.000 2.541 169 M HA 0.197 4.679 4.480 0.003 0.000 0.252 169 M C 1.141 177.271 176.300 -0.284 0.000 1.125 169 M CA 0.670 55.705 55.300 -0.442 0.000 1.091 169 M CB -0.063 32.122 32.600 -0.691 0.000 1.420 169 M HN 0.204 nan 8.290 nan 0.000 0.486 170 I N -0.408 119.978 120.570 -0.307 0.000 3.081 170 I HA -0.010 4.162 4.170 0.003 0.000 0.274 170 I C 1.515 177.522 176.117 -0.184 0.000 1.178 170 I CA 0.250 61.396 61.300 -0.256 0.000 1.460 170 I CB -0.070 37.669 38.000 -0.435 0.000 1.137 170 I HN 0.112 nan 8.210 nan 0.000 0.443 171 S N 0.215 115.799 115.700 -0.193 0.000 2.559 171 S HA 0.016 4.488 4.470 0.003 0.000 0.282 171 S C 1.297 175.834 174.600 -0.105 0.000 1.336 171 S CA 0.368 58.488 58.200 -0.133 0.000 1.037 171 S CB 0.621 63.722 63.200 -0.165 0.000 0.853 171 S HN 0.382 nan 8.310 nan 0.000 0.523 172 S N 1.919 117.579 115.700 -0.067 0.000 2.539 172 S HA 0.362 4.834 4.470 0.003 0.000 0.226 172 S C 0.306 174.884 174.600 -0.038 0.000 1.054 172 S CA -0.487 57.683 58.200 -0.049 0.000 0.910 172 S CB -0.316 62.857 63.200 -0.045 0.000 0.818 172 S HN 0.715 nan 8.310 nan 0.000 0.490 173 I N 2.213 122.753 120.570 -0.050 0.000 2.418 173 I HA 0.449 4.621 4.170 0.003 0.000 0.287 173 I C -1.008 175.066 176.117 -0.071 0.000 1.008 173 I CA -0.517 60.747 61.300 -0.061 0.000 1.104 173 I CB 2.012 39.967 38.000 -0.075 0.000 1.264 173 I HN 0.102 nan 8.210 nan 0.000 0.438 174 Q N 6.210 125.955 119.800 -0.091 0.000 2.394 174 Q HA 0.345 4.686 4.340 0.003 0.000 0.259 174 Q C -1.165 174.786 176.000 -0.083 0.000 1.021 174 Q CA -0.453 55.285 55.803 -0.107 0.000 0.805 174 Q CB 1.654 30.274 28.738 -0.197 0.000 1.226 174 Q HN 0.543 nan 8.270 nan 0.000 0.476 175 V N 5.506 125.406 119.914 -0.023 0.000 2.364 175 V HA 0.436 4.558 4.120 0.003 0.000 0.272 175 V C -1.493 174.659 176.094 0.097 0.000 1.036 175 V CA -0.428 61.883 62.300 0.018 0.000 0.880 175 V CB 0.651 32.486 31.823 0.020 0.000 0.991 175 V HN 0.858 nan 8.190 nan 0.000 0.460 176 Y N 6.093 126.336 120.300 -0.094 0.000 2.434 176 Y HA 0.456 5.008 4.550 0.003 0.000 0.341 176 Y C 0.393 176.268 175.900 -0.043 0.000 0.965 176 Y CA -0.695 57.355 58.100 -0.082 0.000 1.205 176 Y CB 1.000 39.308 38.460 -0.253 0.000 1.121 176 Y HN 0.867 nan 8.280 nan 0.000 0.507 177 N N 7.117 125.800 118.700 -0.028 0.000 2.767 177 N HA 0.267 5.009 4.740 0.003 0.000 0.238 177 N C -1.474 173.891 175.510 -0.241 0.000 1.083 177 N CA -0.184 52.801 53.050 -0.109 0.000 0.964 177 N CB 0.257 38.710 38.487 -0.058 0.000 1.252 177 N HN 0.610 nan 8.380 nan 0.000 0.512 178 L N 0.697 121.762 121.223 -0.263 0.000 2.387 178 L HA 0.427 4.768 4.340 0.003 0.000 0.266 178 L C 1.325 178.124 176.870 -0.117 0.000 1.059 178 L CA -0.648 54.038 54.840 -0.257 0.000 0.801 178 L CB 1.406 43.323 42.059 -0.237 0.000 1.223 178 L HN 0.380 nan 8.230 nan 0.000 0.456 179 S N -0.220 115.425 115.700 -0.091 0.000 2.339 179 S HA -0.016 4.456 4.470 0.003 0.000 0.213 179 S C 1.256 175.863 174.600 0.011 0.000 1.033 179 S CA 0.967 59.133 58.200 -0.055 0.000 0.950 179 S CB 0.188 63.343 63.200 -0.075 0.000 0.893 179 S HN 0.756 nan 8.310 nan 0.000 0.492 180 Q N -0.394 119.439 119.800 0.056 0.000 2.179 180 Q HA 0.414 4.756 4.340 0.003 0.000 0.244 180 Q C -0.447 175.698 176.000 0.242 0.000 0.808 180 Q CA -0.232 55.644 55.803 0.121 0.000 0.955 180 Q CB 1.011 29.793 28.738 0.073 0.000 1.141 180 Q HN 0.327 nan 8.270 nan 0.000 0.485 181 N N -0.885 117.951 118.700 0.227 0.000 2.961 181 N HA 0.175 4.916 4.740 0.003 0.000 0.245 181 N C -1.664 173.996 175.510 0.249 0.000 1.404 181 N CA -0.331 52.931 53.050 0.353 0.000 0.880 181 N CB 2.013 40.689 38.487 0.314 0.000 1.461 181 N HN -0.213 nan 8.380 nan 0.000 0.510 182 V N 2.989 123.068 119.914 0.275 0.000 2.339 182 V HA 0.239 4.361 4.120 0.003 0.000 0.261 182 V C 0.367 176.489 176.094 0.046 0.000 1.058 182 V CA -0.425 61.913 62.300 0.064 0.000 0.897 182 V CB 0.479 32.207 31.823 -0.158 0.000 1.052 182 V HN 0.441 nan 8.190 nan 0.000 0.480 183 Q N 3.164 123.010 119.800 0.076 0.000 2.306 183 Q HA 0.231 4.573 4.340 0.003 0.000 0.241 183 Q C 1.111 177.181 176.000 0.117 0.000 0.948 183 Q CA -0.372 55.486 55.803 0.091 0.000 0.886 183 Q CB 1.424 30.221 28.738 0.097 0.000 1.227 183 Q HN 0.623 nan 8.270 nan 0.000 0.457 184 E N 1.634 121.907 120.200 0.122 0.000 2.058 184 E HA -0.227 4.124 4.350 0.003 0.000 0.194 184 E C 0.978 177.692 176.600 0.191 0.000 0.997 184 E CA 1.926 58.442 56.400 0.193 0.000 0.801 184 E CB -0.095 29.717 29.700 0.187 0.000 0.746 184 E HN 0.733 nan 8.360 nan 0.000 0.450 185 D N 0.110 120.611 120.400 0.167 0.000 2.352 185 D HA -0.080 4.561 4.640 0.003 0.000 0.232 185 D C 1.032 177.509 176.300 0.296 0.000 1.055 185 D CA 0.396 54.506 54.000 0.183 0.000 0.891 185 D CB 0.182 41.076 40.800 0.157 0.000 0.897 185 D HN -0.059 nan 8.370 nan 0.000 0.529 186 D N 0.176 120.743 120.400 0.278 0.000 2.369 186 D HA 0.056 4.698 4.640 0.003 0.000 0.231 186 D C 2.169 178.740 176.300 0.452 0.000 0.967 186 D CA 0.334 54.548 54.000 0.358 0.000 0.905 186 D CB 0.077 41.009 40.800 0.220 0.000 1.044 186 D HN 0.245 nan 8.370 nan 0.000 0.487 187 L N 1.021 122.441 121.223 0.329 0.000 2.261 187 L HA -0.151 4.191 4.340 0.003 0.000 0.216 187 L C 2.322 179.319 176.870 0.213 0.000 1.114 187 L CA 0.749 55.762 54.840 0.287 0.000 0.777 187 L CB -0.379 41.797 42.059 0.195 0.000 0.910 187 L HN -0.011 nan 8.230 nan 0.000 0.440 188 Q N -0.072 119.840 119.800 0.187 0.000 2.170 188 Q HA -0.192 4.150 4.340 0.003 0.000 0.203 188 Q C 1.925 177.922 176.000 -0.006 0.000 0.976 188 Q CA 1.504 57.337 55.803 0.050 0.000 0.858 188 Q CB -0.242 28.489 28.738 -0.011 0.000 0.907 188 Q HN 0.610 nan 8.270 nan 0.000 0.433 189 H N -0.959 118.137 119.070 0.043 0.000 2.559 189 H HA -0.025 4.533 4.556 0.003 0.000 0.273 189 H C 1.172 176.486 175.328 -0.024 0.000 1.000 189 H CA 0.347 56.385 56.048 -0.017 0.000 1.195 189 H CB 0.299 30.009 29.762 -0.086 0.000 1.368 189 H HN 0.033 nan 8.280 nan 0.000 0.592 190 L N -0.372 120.935 121.223 0.140 0.000 2.416 190 L HA 0.027 4.368 4.340 0.003 0.000 0.216 190 L C 2.233 179.115 176.870 0.019 0.000 1.098 190 L CA 0.912 55.841 54.840 0.148 0.000 0.840 190 L CB -0.382 41.841 42.059 0.274 0.000 0.981 190 L HN 0.161 nan 8.230 nan 0.000 0.462 191 Q N 0.043 119.817 119.800 -0.042 0.000 2.112 191 Q HA -0.195 4.147 4.340 0.003 0.000 0.206 191 Q C 2.122 178.052 176.000 -0.117 0.000 0.987 191 Q CA 1.815 57.580 55.803 -0.063 0.000 0.858 191 Q CB -0.235 28.449 28.738 -0.091 0.000 0.905 191 Q HN 0.541 nan 8.270 nan 0.000 0.420 192 L N -1.148 119.914 121.223 -0.268 0.000 2.081 192 L HA -0.172 4.169 4.340 0.003 0.000 0.212 192 L C 1.891 178.630 176.870 -0.217 0.000 1.080 192 L CA 1.148 55.789 54.840 -0.332 0.000 0.754 192 L CB -0.797 40.945 42.059 -0.529 0.000 0.893 192 L HN 0.157 nan 8.230 nan 0.000 0.433 193 F N 0.687 120.670 119.950 0.055 0.000 2.123 193 F HA -0.085 4.444 4.527 0.003 0.000 0.289 193 F C 2.955 178.909 175.800 0.257 0.000 1.099 193 F CA 1.184 59.277 58.000 0.154 0.000 1.234 193 F CB -1.657 37.334 39.000 -0.015 0.000 1.034 193 F HN 0.072 nan 8.300 nan 0.000 0.479 194 T N -1.868 112.911 114.554 0.375 0.000 3.118 194 T HA -0.140 4.212 4.350 0.003 0.000 0.269 194 T C 1.533 176.292 174.700 0.099 0.000 1.166 194 T CA 1.107 63.358 62.100 0.251 0.000 1.073 194 T CB -0.235 68.751 68.868 0.197 0.000 0.884 194 T HN 0.157 nan 8.240 nan 0.000 0.550 195 E N 0.382 120.640 120.200 0.097 0.000 2.065 195 E HA 0.043 4.395 4.350 0.003 0.000 0.191 195 E C 1.679 178.303 176.600 0.042 0.000 0.960 195 E CA 0.716 57.120 56.400 0.008 0.000 0.824 195 E CB -0.468 29.206 29.700 -0.043 0.000 0.793 195 E HN 0.740 nan 8.360 nan 0.000 0.459 196 Y N 1.321 121.626 120.300 0.008 0.000 2.274 196 Y HA -0.106 4.446 4.550 0.003 0.000 0.290 196 Y C 1.910 177.794 175.900 -0.027 0.000 1.145 196 Y CA 1.809 59.915 58.100 0.009 0.000 1.203 196 Y CB -0.552 37.955 38.460 0.079 0.000 0.984 196 Y HN 0.028 nan 8.280 nan 0.000 0.533 197 G N 1.597 110.405 108.800 0.014 0.000 2.679 197 G HA2 -0.374 3.587 3.960 0.003 0.000 0.217 197 G HA3 -0.374 3.587 3.960 0.003 0.000 0.217 197 G C 1.523 176.251 174.900 -0.286 0.000 1.267 197 G CA 1.516 46.504 45.100 -0.186 0.000 0.799 197 G HN 0.561 nan 8.290 nan 0.000 0.606 198 R N 0.720 121.139 120.500 -0.135 0.000 2.377 198 R HA 0.022 4.364 4.340 0.003 0.000 0.207 198 R C 1.203 177.394 176.300 -0.183 0.000 1.075 198 R CA 1.205 57.230 56.100 -0.125 0.000 1.035 198 R CB -0.551 29.721 30.300 -0.048 0.000 0.857 198 R HN 0.555 nan 8.270 nan 0.000 0.475 199 L N -4.565 116.511 121.223 -0.245 0.000 3.218 199 L HA 0.636 4.978 4.340 0.003 0.000 0.279 199 L C 0.962 177.620 176.870 -0.353 0.000 1.287 199 L CA -0.127 54.568 54.840 -0.242 0.000 1.024 199 L CB 1.400 43.373 42.059 -0.145 0.000 1.409 199 L HN -0.028 nan 8.230 nan 0.000 0.580 200 A N -0.553 121.975 122.820 -0.487 0.000 2.141 200 A HA 0.291 4.612 4.320 0.003 0.000 0.201 200 A C 1.970 179.319 177.584 -0.390 0.000 1.344 200 A CA 0.528 52.257 52.037 -0.514 0.000 0.971 200 A CB 0.008 18.495 19.000 -0.854 0.000 1.035 200 A HN 0.390 nan 8.150 nan 0.000 0.480 201 M N 0.703 120.078 119.600 -0.375 0.000 2.296 201 M HA -0.122 4.360 4.480 0.003 0.000 0.265 201 M C 1.811 177.882 176.300 -0.381 0.000 1.064 201 M CA 2.185 57.299 55.300 -0.311 0.000 1.109 201 M CB -0.049 32.407 32.600 -0.240 0.000 1.396 201 M HN 0.624 nan 8.290 nan 0.000 0.430 202 E N -1.027 118.944 120.200 -0.383 0.000 2.447 202 E HA -0.063 4.289 4.350 0.003 0.000 0.195 202 E C 1.349 177.641 176.600 -0.515 0.000 1.028 202 E CA 0.238 56.339 56.400 -0.498 0.000 0.876 202 E CB 0.002 29.509 29.700 -0.321 0.000 0.885 202 E HN 0.569 nan 8.360 nan 0.000 0.500 203 E N 0.790 120.787 120.200 -0.339 0.000 2.045 203 E HA -0.077 4.275 4.350 0.003 0.000 0.190 203 E C 2.042 178.587 176.600 -0.093 0.000 0.968 203 E CA 1.646 57.928 56.400 -0.196 0.000 0.813 203 E CB 0.185 29.790 29.700 -0.157 0.000 0.780 203 E HN 0.387 nan 8.360 nan 0.000 0.455 204 T N -2.069 112.414 114.554 -0.119 0.000 3.113 204 T HA -0.047 4.304 4.350 0.003 0.000 0.256 204 T C 0.651 175.432 174.700 0.134 0.000 1.131 204 T CA -0.068 62.029 62.100 -0.004 0.000 1.074 204 T CB -0.391 68.433 68.868 -0.074 0.000 0.944 204 T HN 0.188 nan 8.240 nan 0.000 0.516 205 F N 0.407 120.301 119.950 -0.092 0.000 3.093 205 F HA -0.140 4.388 4.527 0.003 0.000 0.287 205 F C 0.169 175.923 175.800 -0.077 0.000 0.882 205 F CA 0.272 58.227 58.000 -0.075 0.000 1.063 205 F CB -2.000 36.965 39.000 -0.058 0.000 1.097 205 F HN 0.306 nan 8.300 nan 0.000 0.604 206 L N -1.485 119.722 121.223 -0.026 0.000 2.397 206 L HA 0.477 4.819 4.340 0.003 0.000 0.251 206 L C -0.049 176.744 176.870 -0.128 0.000 1.064 206 L CA -1.416 53.393 54.840 -0.052 0.000 0.859 206 L CB 1.742 43.773 42.059 -0.047 0.000 1.468 206 L HN -0.243 nan 8.230 nan 0.000 0.411 207 K N 1.668 121.996 120.400 -0.119 0.000 2.234 207 K HA 0.254 4.576 4.320 0.003 0.000 0.282 207 K C -1.771 174.668 176.600 -0.269 0.000 1.039 207 K CA -1.444 54.737 56.287 -0.176 0.000 0.928 207 K CB 1.571 34.016 32.500 -0.092 0.000 1.039 207 K HN 0.308 nan 8.250 nan 0.000 0.470 208 P HA -0.001 nan 4.420 nan 0.000 0.226 208 P C -0.340 176.590 177.300 -0.616 0.000 1.161 208 P CA 0.699 63.434 63.100 -0.609 0.000 0.804 208 P CB 0.360 31.505 31.700 -0.925 0.000 0.829 209 F N -0.107 119.612 119.950 -0.385 0.000 2.421 209 F HA 0.392 4.920 4.527 0.003 0.000 0.337 209 F C 1.751 177.398 175.800 -0.256 0.000 1.105 209 F CA -0.748 56.946 58.000 -0.511 0.000 1.049 209 F CB 0.784 38.965 39.000 -1.365 0.000 1.139 209 F HN -0.291 nan 8.300 nan 0.000 0.479 210 Q N 1.260 121.104 119.800 0.073 0.000 1.775 210 Q HA 0.133 4.474 4.340 0.003 0.000 0.303 210 Q C 0.063 176.198 176.000 0.226 0.000 0.954 210 Q CA 0.904 56.763 55.803 0.094 0.000 0.883 210 Q CB -0.165 28.591 28.738 0.029 0.000 0.916 210 Q HN 0.700 nan 8.270 nan 0.000 0.427 211 S N 0.097 115.898 115.700 0.169 0.000 2.472 211 S HA 0.643 5.114 4.470 0.003 0.000 0.303 211 S C -1.115 173.505 174.600 0.033 0.000 1.099 211 S CA -0.892 57.374 58.200 0.111 0.000 1.077 211 S CB 1.489 64.684 63.200 -0.008 0.000 1.031 211 S HN 0.223 nan 8.310 nan 0.000 0.487 212 L N 3.079 124.226 121.223 -0.126 0.000 2.356 212 L HA 0.682 5.024 4.340 0.003 0.000 0.277 212 L C -1.482 175.252 176.870 -0.226 0.000 0.996 212 L CA -1.052 53.557 54.840 -0.386 0.000 0.822 212 L CB 1.091 42.548 42.059 -1.002 0.000 1.256 212 L HN 0.864 nan 8.230 nan 0.000 0.413 213 I N 5.517 125.979 120.570 -0.181 0.000 2.439 213 I HA 0.294 4.466 4.170 0.003 0.000 0.283 213 I C -0.995 175.124 176.117 0.005 0.000 1.023 213 I CA -0.328 60.979 61.300 0.012 0.000 1.100 213 I CB 1.259 39.317 38.000 0.097 0.000 1.238 213 I HN 0.408 nan 8.210 nan 0.000 0.445 214 F N 6.889 126.933 119.950 0.157 0.000 2.438 214 F HA 0.265 4.794 4.527 0.003 0.000 0.360 214 F C 0.024 175.892 175.800 0.113 0.000 1.118 214 F CA -0.344 57.739 58.000 0.138 0.000 1.164 214 F CB 0.835 39.902 39.000 0.112 0.000 1.131 214 F HN 0.285 nan 8.300 nan 0.000 0.527 215 L N 6.316 127.663 121.223 0.206 0.000 2.277 215 L HA 0.502 4.844 4.340 0.003 0.000 0.284 215 L C -0.857 176.060 176.870 0.079 0.000 1.028 215 L CA -0.486 54.434 54.840 0.134 0.000 0.835 215 L CB 0.727 42.830 42.059 0.074 0.000 1.215 215 L HN 0.246 nan 8.230 nan 0.000 0.425 216 V N 6.540 126.502 119.914 0.080 0.000 2.432 216 V HA 0.358 4.480 4.120 0.003 0.000 0.271 216 V C 1.273 177.405 176.094 0.063 0.000 1.046 216 V CA -0.518 61.819 62.300 0.061 0.000 0.945 216 V CB 0.798 32.623 31.823 0.003 0.000 0.992 216 V HN 0.734 nan 8.190 nan 0.000 0.471 217 R N 2.029 122.552 120.500 0.040 0.000 2.112 217 R HA 0.095 4.436 4.340 0.003 0.000 0.216 217 R C 0.215 176.512 176.300 -0.005 0.000 1.080 217 R CA 0.759 56.865 56.100 0.010 0.000 0.996 217 R CB 0.193 30.471 30.300 -0.037 0.000 0.902 217 R HN 0.656 nan 8.270 nan 0.000 0.449 218 D N -0.426 119.972 120.400 -0.004 0.000 3.010 218 D HA 0.002 4.643 4.640 0.003 0.000 0.347 218 D C -0.567 175.747 176.300 0.023 0.000 1.340 218 D CA -0.281 53.697 54.000 -0.038 0.000 0.858 218 D CB -0.198 40.542 40.800 -0.101 0.000 1.111 218 D HN 0.140 nan 8.370 nan 0.000 0.482 219 W N 1.220 122.455 121.300 -0.109 0.000 2.385 219 W HA -0.025 4.636 4.660 0.003 0.000 0.336 219 W C -0.263 176.227 176.519 -0.048 0.000 1.351 219 W CA 0.700 58.004 57.345 -0.068 0.000 1.295 219 W CB 0.636 30.064 29.460 -0.052 0.000 1.239 219 W HN -0.088 nan 8.180 nan 0.000 0.565 220 S N 6.069 121.192 115.700 -0.963 0.000 2.809 220 S HA 0.230 4.702 4.470 0.003 0.000 0.248 220 S C -0.876 172.850 174.600 -1.457 0.000 1.071 220 S CA -0.345 57.291 58.200 -0.940 0.000 1.059 220 S CB -0.402 62.321 63.200 -0.795 0.000 0.923 220 S HN 0.392 nan 8.310 nan 0.000 0.516 221 F N 0.563 119.885 119.950 -1.047 0.000 2.566 221 F HA 0.353 4.881 4.527 0.003 0.000 0.352 221 F C -2.400 173.158 175.800 -0.404 0.000 1.534 221 F CA -1.728 55.701 58.000 -0.952 0.000 1.097 221 F CB 0.801 39.166 39.000 -1.058 0.000 1.488 221 F HN -0.024 nan 8.300 nan 0.000 0.562 222 P HA -0.199 nan 4.420 nan 0.000 0.218 222 P C 1.460 178.747 177.300 -0.020 0.000 1.148 222 P CA 1.505 64.567 63.100 -0.063 0.000 0.822 222 P CB -0.248 31.202 31.700 -0.417 0.000 0.784 223 Y N -0.858 119.464 120.300 0.036 0.000 2.639 223 Y HA 0.053 4.604 4.550 0.003 0.000 0.297 223 Y C 1.904 177.808 175.900 0.007 0.000 1.151 223 Y CA 0.549 58.653 58.100 0.007 0.000 1.335 223 Y CB -1.060 37.400 38.460 0.001 0.000 0.994 223 Y HN 0.069 nan 8.280 nan 0.000 0.548 224 E N -0.762 119.295 120.200 -0.238 0.000 2.453 224 E HA 0.217 4.569 4.350 0.003 0.000 0.211 224 E C -0.983 175.372 176.600 -0.408 0.000 0.897 224 E CA -0.088 56.156 56.400 -0.261 0.000 1.063 224 E CB 0.576 30.130 29.700 -0.243 0.000 1.080 224 E HN 0.262 nan 8.360 nan 0.000 0.512 225 F N 0.654 120.684 119.950 0.134 0.000 3.482 225 F HA 0.199 4.727 4.527 0.003 0.000 0.383 225 F C -0.620 175.165 175.800 -0.024 0.000 1.242 225 F CA -0.859 57.163 58.000 0.037 0.000 1.339 225 F CB 1.118 40.072 39.000 -0.076 0.000 1.855 225 F HN -0.211 nan 8.300 nan 0.000 0.731 226 S N 1.471 117.214 115.700 0.071 0.000 2.558 226 S HA -0.024 4.447 4.470 0.003 0.000 0.297 226 S C -0.038 174.527 174.600 -0.059 0.000 1.283 226 S CA -0.067 58.098 58.200 -0.058 0.000 1.044 226 S CB 0.202 63.363 63.200 -0.066 0.000 0.789 226 S HN 0.297 nan 8.310 nan 0.000 0.500 227 Y N 1.488 121.762 120.300 -0.043 0.000 2.321 227 Y HA 0.414 4.965 4.550 0.003 0.000 0.353 227 Y C 1.570 177.254 175.900 -0.359 0.000 1.276 227 Y CA 0.504 58.517 58.100 -0.144 0.000 1.545 227 Y CB -0.700 37.754 38.460 -0.010 0.000 1.377 227 Y HN 1.135 nan 8.280 nan 0.000 0.650 228 G N -0.440 108.081 108.800 -0.465 0.000 2.545 228 G HA2 0.099 4.061 3.960 0.003 0.000 0.216 228 G HA3 0.099 4.061 3.960 0.003 0.000 0.216 228 G C 0.491 174.420 174.900 -1.618 0.000 1.314 228 G CA 0.242 44.548 45.100 -1.323 0.000 0.906 228 G HN 1.096 nan 8.290 nan 0.000 0.563 229 A N -0.912 121.059 122.820 -1.414 0.000 1.920 229 A HA 0.464 4.785 4.320 0.003 0.000 0.209 229 A C 1.182 178.533 177.584 -0.388 0.000 1.229 229 A CA 1.727 53.240 52.037 -0.874 0.000 0.671 229 A CB -0.323 18.187 19.000 -0.817 0.000 0.886 229 A HN 1.173 nan 8.150 nan 0.000 0.461 230 D N -0.430 119.793 120.400 -0.294 0.000 2.368 230 D HA 0.385 5.026 4.640 0.003 0.000 0.268 230 D C 1.073 177.275 176.300 -0.163 0.000 1.298 230 D CA 1.713 55.623 54.000 -0.151 0.000 0.938 230 D CB -0.022 40.715 40.800 -0.105 0.000 1.101 230 D HN 0.582 nan 8.370 nan 0.000 0.509 231 G N 2.835 111.574 108.800 -0.102 0.000 2.659 231 G HA2 -0.230 3.732 3.960 0.003 0.000 0.202 231 G HA3 -0.230 3.732 3.960 0.003 0.000 0.202 231 G C 1.288 176.089 174.900 -0.165 0.000 1.186 231 G CA 0.212 45.286 45.100 -0.043 0.000 0.783 231 G HN 0.750 nan 8.290 nan 0.000 0.521 232 G N 1.020 109.626 108.800 -0.323 0.000 2.708 232 G HA2 0.360 4.321 3.960 0.003 0.000 0.210 232 G HA3 0.360 4.321 3.960 0.003 0.000 0.210 232 G C 1.581 176.357 174.900 -0.206 0.000 1.141 232 G CA 2.392 47.267 45.100 -0.375 0.000 0.788 232 G HN 1.578 nan 8.290 nan 0.000 0.531 233 A N 0.743 123.478 122.820 -0.141 0.000 1.973 233 A HA 0.235 4.556 4.320 0.003 0.000 0.210 233 A C 2.241 179.776 177.584 -0.082 0.000 1.200 233 A CA 0.979 52.979 52.037 -0.061 0.000 0.707 233 A CB -0.002 18.996 19.000 -0.003 0.000 0.862 233 A HN 0.296 nan 8.150 nan 0.000 0.461 234 K N -0.813 119.554 120.400 -0.056 0.000 2.097 234 K HA -0.144 4.177 4.320 0.003 0.000 0.206 234 K C 1.767 178.221 176.600 -0.243 0.000 1.049 234 K CA 1.601 57.907 56.287 0.032 0.000 0.933 234 K CB -0.438 32.270 32.500 0.346 0.000 0.717 234 K HN 0.461 nan 8.250 nan 0.000 0.442 235 F N 2.321 121.663 119.950 -1.013 0.000 2.102 235 F HA -0.179 4.350 4.527 0.003 0.000 0.298 235 F C 2.035 177.474 175.800 -0.602 0.000 1.105 235 F CA 0.972 58.139 58.000 -1.389 0.000 1.239 235 F CB -0.331 37.752 39.000 -1.528 0.000 0.991 235 F HN -0.104 nan 8.300 nan 0.000 0.474 236 L N 0.816 121.772 121.223 -0.445 0.000 2.131 236 L HA -0.146 4.196 4.340 0.003 0.000 0.210 236 L C 2.239 178.911 176.870 -0.329 0.000 1.092 236 L CA 1.903 56.495 54.840 -0.413 0.000 0.759 236 L CB -1.100 40.870 42.059 -0.148 0.000 0.903 236 L HN 0.348 nan 8.230 nan 0.000 0.435 237 E N -1.038 119.031 120.200 -0.218 0.000 2.208 237 E HA -0.179 4.172 4.350 0.003 0.000 0.193 237 E C 1.763 178.276 176.600 -0.144 0.000 0.988 237 E CA 0.446 56.774 56.400 -0.120 0.000 0.828 237 E CB 0.200 29.870 29.700 -0.051 0.000 0.763 237 E HN 0.347 nan 8.360 nan 0.000 0.478 238 K N 0.440 120.709 120.400 -0.219 0.000 2.103 238 K HA -0.063 4.259 4.320 0.003 0.000 0.204 238 K C 2.011 178.455 176.600 -0.260 0.000 1.052 238 K CA 0.703 56.881 56.287 -0.182 0.000 0.945 238 K CB -0.030 32.401 32.500 -0.116 0.000 0.722 238 K HN 0.048 nan 8.250 nan 0.000 0.443 239 R N 0.595 120.832 120.500 -0.438 0.000 2.115 239 R HA 0.052 4.394 4.340 0.003 0.000 0.226 239 R C 2.302 178.455 176.300 -0.245 0.000 1.100 239 R CA 0.795 56.643 56.100 -0.419 0.000 0.980 239 R CB -0.620 29.294 30.300 -0.643 0.000 0.875 239 R HN 0.215 nan 8.270 nan 0.000 0.445 240 L N 0.297 121.409 121.223 -0.186 0.000 2.463 240 L HA 0.166 4.508 4.340 0.003 0.000 0.219 240 L C 1.094 177.978 176.870 0.023 0.000 1.088 240 L CA -0.160 54.648 54.840 -0.053 0.000 0.849 240 L CB -0.076 41.980 42.059 -0.003 0.000 1.012 240 L HN 0.036 nan 8.230 nan 0.000 0.468 241 K N 1.426 121.816 120.400 -0.017 0.000 2.552 241 K HA -0.007 4.314 4.320 0.003 0.000 0.276 241 K C -0.166 176.445 176.600 0.018 0.000 0.960 241 K CA -0.139 56.149 56.287 0.002 0.000 0.961 241 K CB 0.657 33.141 32.500 -0.027 0.000 0.902 241 K HN -0.046 nan 8.250 nan 0.000 0.515 242 V N 1.214 121.146 119.914 0.031 0.000 2.732 242 V HA 0.255 4.377 4.120 0.003 0.000 0.297 242 V C 0.976 177.088 176.094 0.030 0.000 1.060 242 V CA 0.104 62.433 62.300 0.048 0.000 1.038 242 V CB 0.858 32.709 31.823 0.046 0.000 1.003 242 V HN 1.155 nan 8.190 nan 0.000 0.481 243 S N 3.237 118.968 115.700 0.052 0.000 4.116 243 S HA -0.191 4.281 4.470 0.003 0.000 0.623 243 S C 1.666 176.259 174.600 -0.012 0.000 1.933 243 S CA 2.682 60.902 58.200 0.035 0.000 4.224 243 S CB -1.716 61.500 63.200 0.027 0.000 0.208 243 S HN 3.164 nan 8.310 nan 0.000 0.527 244 G N 0.654 109.445 108.800 -0.015 0.000 2.267 244 G HA2 -0.312 3.650 3.960 0.003 0.000 0.257 244 G HA3 -0.312 3.650 3.960 0.003 0.000 0.257 244 G C 0.630 175.518 174.900 -0.020 0.000 0.998 244 G CA 1.160 46.241 45.100 -0.032 0.000 0.620 244 G HN 1.851 nan 8.290 nan 0.000 0.529 245 N N -1.438 117.262 118.700 -0.000 0.000 3.002 245 N HA -0.142 4.600 4.740 0.003 0.000 0.229 245 N C 0.962 176.485 175.510 0.022 0.000 0.927 245 N CA 1.916 54.976 53.050 0.017 0.000 0.980 245 N CB -1.338 37.154 38.487 0.009 0.000 1.077 245 N HN 0.759 nan 8.380 nan 0.000 0.572 246 Q N -1.019 118.786 119.800 0.008 0.000 2.189 246 Q HA 0.182 4.524 4.340 0.003 0.000 0.223 246 Q C -0.491 175.542 176.000 0.055 0.000 0.828 246 Q CA -0.072 55.734 55.803 0.004 0.000 0.967 246 Q CB 0.795 29.508 28.738 -0.042 0.000 1.139 246 Q HN 0.532 nan 8.270 nan 0.000 0.497 247 H N 1.082 120.159 119.070 0.011 0.000 2.562 247 H HA 0.025 4.583 4.556 0.003 0.000 0.314 247 H C 0.862 176.199 175.328 0.015 0.000 1.079 247 H CA -0.260 55.797 56.048 0.014 0.000 1.349 247 H CB 1.045 30.817 29.762 0.016 0.000 1.432 247 H HN 0.270 nan 8.280 nan 0.000 0.479 248 E N 2.743 123.026 120.200 0.138 0.000 2.014 248 E HA -0.122 4.230 4.350 0.003 0.000 0.190 248 E C 0.384 176.994 176.600 0.017 0.000 0.980 248 E CA 0.868 57.303 56.400 0.060 0.000 0.807 248 E CB 0.205 29.930 29.700 0.042 0.000 0.770 248 E HN 0.559 nan 8.360 nan 0.000 0.451 249 E N -0.522 119.657 120.200 -0.035 0.000 2.810 249 E HA 0.227 4.579 4.350 0.003 0.000 0.214 249 E C 0.750 177.264 176.600 -0.144 0.000 0.980 249 E CA -0.123 56.239 56.400 -0.063 0.000 1.159 249 E CB 0.778 30.450 29.700 -0.046 0.000 1.047 249 E HN 0.102 nan 8.360 nan 0.000 0.484 250 L N 0.462 121.496 121.223 -0.314 0.000 2.567 250 L HA 0.095 4.437 4.340 0.003 0.000 0.225 250 L C 1.972 178.614 176.870 -0.381 0.000 1.119 250 L CA 0.524 55.029 54.840 -0.558 0.000 0.871 250 L CB 0.139 41.434 42.059 -1.274 0.000 1.036 250 L HN 0.118 nan 8.230 nan 0.000 0.459 251 Q N 0.070 119.783 119.800 -0.145 0.000 2.308 251 Q HA -0.243 4.099 4.340 0.003 0.000 0.209 251 Q C 2.042 178.074 176.000 0.053 0.000 0.985 251 Q CA 1.318 57.146 55.803 0.042 0.000 0.881 251 Q CB -0.112 28.667 28.738 0.068 0.000 0.917 251 Q HN 0.527 nan 8.270 nan 0.000 0.443 252 N N -0.360 118.346 118.700 0.009 0.000 2.173 252 N HA -0.130 4.611 4.740 0.003 0.000 0.184 252 N C 1.881 177.452 175.510 0.101 0.000 1.025 252 N CA 1.469 54.548 53.050 0.048 0.000 0.852 252 N CB 0.138 38.609 38.487 -0.027 0.000 0.998 252 N HN 0.262 nan 8.380 nan 0.000 0.427 253 V N 0.245 120.186 119.914 0.047 0.000 2.453 253 V HA 0.021 4.143 4.120 0.003 0.000 0.247 253 V C 2.112 178.284 176.094 0.131 0.000 1.048 253 V CA 1.125 63.484 62.300 0.098 0.000 1.049 253 V CB -0.704 31.164 31.823 0.075 0.000 0.672 253 V HN 0.145 nan 8.190 nan 0.000 0.457 254 R N 0.067 120.635 120.500 0.113 0.000 2.341 254 R HA -0.077 4.264 4.340 0.003 0.000 0.213 254 R C 2.262 178.654 176.300 0.154 0.000 1.082 254 R CA 1.469 57.653 56.100 0.139 0.000 1.017 254 R CB -0.193 30.212 30.300 0.175 0.000 0.860 254 R HN 0.683 nan 8.270 nan 0.000 0.473 255 K N -1.091 119.420 120.400 0.186 0.000 2.287 255 K HA -0.017 4.305 4.320 0.003 0.000 0.199 255 K C 0.664 177.280 176.600 0.027 0.000 1.061 255 K CA 0.770 57.143 56.287 0.144 0.000 0.976 255 K CB 0.410 33.063 32.500 0.255 0.000 0.898 255 K HN 0.183 nan 8.250 nan 0.000 0.492 256 H N -0.763 118.366 119.070 0.098 0.000 2.893 256 H HA 0.139 4.697 4.556 0.003 0.000 0.270 256 H C 1.036 176.448 175.328 0.141 0.000 1.095 256 H CA -0.171 55.941 56.048 0.105 0.000 1.186 256 H CB 0.688 30.496 29.762 0.076 0.000 1.562 256 H HN 0.066 nan 8.280 nan 0.000 0.536 257 I N 0.734 121.440 120.570 0.228 0.000 2.264 257 I HA -0.243 3.928 4.170 0.003 0.000 0.248 257 I C 1.599 177.832 176.117 0.194 0.000 1.111 257 I CA 1.849 63.269 61.300 0.199 0.000 1.382 257 I CB -0.321 37.708 38.000 0.049 0.000 1.060 257 I HN 0.299 nan 8.210 nan 0.000 0.418 258 H N -0.795 118.403 119.070 0.214 0.000 2.389 258 H HA -0.026 4.532 4.556 0.003 0.000 0.299 258 H C 2.306 177.735 175.328 0.169 0.000 1.081 258 H CA 1.556 57.713 56.048 0.182 0.000 1.345 258 H CB -0.095 29.730 29.762 0.106 0.000 1.393 258 H HN 0.257 nan 8.280 nan 0.000 0.520 259 S N -0.609 115.233 115.700 0.238 0.000 2.474 259 S HA -0.136 4.336 4.470 0.003 0.000 0.235 259 S C 2.022 176.688 174.600 0.110 0.000 0.997 259 S CA 0.951 59.233 58.200 0.138 0.000 0.949 259 S CB -0.127 63.121 63.200 0.081 0.000 0.766 259 S HN 0.506 nan 8.310 nan 0.000 0.517 260 C N 0.005 119.415 119.300 0.182 0.000 2.519 260 C HA 0.340 4.802 4.460 0.003 0.000 0.281 260 C C 0.697 175.699 174.990 0.020 0.000 1.331 260 C CA -0.528 58.545 59.018 0.091 0.000 1.725 260 C CB -0.872 27.021 27.740 0.256 0.000 2.079 260 C HN 0.422 nan 8.230 nan 0.000 0.496 261 F N 1.505 121.566 119.950 0.185 0.000 2.404 261 F HA 0.255 4.783 4.527 0.003 0.000 0.354 261 F C 1.505 177.368 175.800 0.104 0.000 1.122 261 F CA -0.228 57.865 58.000 0.156 0.000 1.080 261 F CB 0.802 39.868 39.000 0.110 0.000 1.131 261 F HN -0.006 nan 8.300 nan 0.000 0.471 262 T N 1.384 116.060 114.554 0.202 0.000 2.564 262 T HA -0.301 4.050 4.350 0.003 0.000 0.264 262 T C 0.565 175.361 174.700 0.160 0.000 1.100 262 T CA 1.681 63.860 62.100 0.132 0.000 1.171 262 T CB -0.345 68.570 68.868 0.079 0.000 0.863 262 T HN 0.407 nan 8.240 nan 0.000 0.430 263 N N -0.062 118.742 118.700 0.173 0.000 2.296 263 N HA 0.480 5.222 4.740 0.003 0.000 0.294 263 N C -1.702 173.895 175.510 0.145 0.000 1.033 263 N CA -0.483 52.652 53.050 0.141 0.000 0.839 263 N CB 1.013 39.542 38.487 0.071 0.000 1.395 263 N HN 0.161 nan 8.380 nan 0.000 0.479 264 I N 2.090 122.755 120.570 0.158 0.000 2.410 264 I HA 0.391 4.562 4.170 0.003 0.000 0.286 264 I C -0.383 175.840 176.117 0.177 0.000 1.009 264 I CA -0.496 60.871 61.300 0.113 0.000 1.111 264 I CB 1.481 39.542 38.000 0.102 0.000 1.262 264 I HN 0.537 nan 8.210 nan 0.000 0.443 265 S N 4.408 120.222 115.700 0.190 0.000 2.667 265 S HA 0.756 5.228 4.470 0.003 0.000 0.292 265 S C -0.921 173.895 174.600 0.359 0.000 1.126 265 S CA -0.850 57.513 58.200 0.272 0.000 0.881 265 S CB 2.451 65.833 63.200 0.303 0.000 1.132 265 S HN 0.737 nan 8.310 nan 0.000 0.492 266 C N 1.304 120.809 119.300 0.342 0.000 2.752 266 C HA 0.741 5.203 4.460 0.003 0.000 0.360 266 C C -1.595 173.465 174.990 0.117 0.000 1.081 266 C CA -0.822 58.369 59.018 0.288 0.000 1.272 266 C CB -0.196 27.672 27.740 0.213 0.000 1.754 266 C HN 0.921 nan 8.230 nan 0.000 0.483 267 F N 6.379 126.282 119.950 -0.078 0.000 2.403 267 F HA 0.650 5.179 4.527 0.003 0.000 0.355 267 F C -0.501 175.140 175.800 -0.265 0.000 1.119 267 F CA -0.790 57.009 58.000 -0.334 0.000 1.007 267 F CB 0.949 39.608 39.000 -0.568 0.000 1.194 267 F HN 0.498 nan 8.300 nan 0.000 0.443 268 L N 7.080 128.153 121.223 -0.249 0.000 2.433 268 L HA 0.190 4.532 4.340 0.003 0.000 0.284 268 L C -0.533 176.347 176.870 0.016 0.000 1.120 268 L CA 0.069 54.759 54.840 -0.251 0.000 0.879 268 L CB 0.152 41.807 42.059 -0.674 0.000 1.232 268 L HN 0.490 nan 8.230 nan 0.000 0.454 269 L N 8.202 129.484 121.223 0.098 0.000 2.309 269 L HA 0.707 5.048 4.340 0.003 0.000 0.282 269 L C -2.186 174.631 176.870 -0.089 0.000 1.036 269 L CA -1.628 53.231 54.840 0.032 0.000 0.806 269 L CB 1.324 43.393 42.059 0.016 0.000 1.220 269 L HN 0.317 nan 8.230 nan 0.000 0.429 270 P HA 0.124 nan 4.420 nan 0.000 0.284 270 P C -0.959 176.345 177.300 0.006 0.000 1.292 270 P CA -0.416 62.467 63.100 -0.362 0.000 0.800 270 P CB 0.410 31.611 31.700 -0.831 0.000 1.188 271 H N 1.603 120.601 119.070 -0.120 0.000 2.803 271 H HA 0.081 4.638 4.556 0.003 0.000 0.330 271 H C -1.403 173.760 175.328 -0.274 0.000 1.057 271 H CA -1.205 54.738 56.048 -0.174 0.000 1.458 271 H CB 0.593 30.259 29.762 -0.159 0.000 1.470 271 H HN 0.191 nan 8.280 nan 0.000 0.560 272 P HA 0.098 nan 4.420 nan 0.000 0.241 272 P C 0.147 177.267 177.300 -0.300 0.000 1.191 272 P CA 0.836 63.367 63.100 -0.948 0.000 0.771 272 P CB 0.507 31.344 31.700 -1.439 0.000 0.929 273 G N -0.024 108.872 108.800 0.160 0.000 2.663 273 G HA2 -0.189 3.772 3.960 0.003 0.000 0.686 273 G HA3 -0.189 3.772 3.960 0.003 0.000 0.686 273 G C 0.299 175.227 174.900 0.048 0.000 1.246 273 G CA -0.528 44.600 45.100 0.047 0.000 0.795 273 G HN 0.095 nan 8.290 nan 0.000 0.627 274 L N 0.469 121.681 121.223 -0.018 0.000 2.093 274 L HA -0.078 4.264 4.340 0.003 0.000 0.208 274 L C 3.045 179.917 176.870 0.002 0.000 1.085 274 L CA 1.971 56.807 54.840 -0.005 0.000 0.755 274 L CB -0.587 41.442 42.059 -0.049 0.000 0.904 274 L HN 0.755 nan 8.230 nan 0.000 0.435 275 K N 0.222 120.634 120.400 0.021 0.000 2.127 275 K HA -0.164 4.157 4.320 0.003 0.000 0.208 275 K C 1.933 178.599 176.600 0.111 0.000 1.047 275 K CA 1.536 57.874 56.287 0.086 0.000 0.927 275 K CB -0.508 32.085 32.500 0.155 0.000 0.716 275 K HN 0.234 nan 8.250 nan 0.000 0.450 276 V N 0.837 120.720 119.914 -0.051 0.000 2.649 276 V HA -0.048 4.073 4.120 0.003 0.000 0.248 276 V C 2.366 178.300 176.094 -0.266 0.000 1.054 276 V CA 1.550 63.690 62.300 -0.267 0.000 1.073 276 V CB -0.393 31.032 31.823 -0.662 0.000 0.699 276 V HN 0.326 nan 8.190 nan 0.000 0.463 277 A N 0.867 123.575 122.820 -0.186 0.000 1.970 277 A HA -0.072 4.249 4.320 0.003 0.000 0.216 277 A C 1.931 179.449 177.584 -0.111 0.000 1.170 277 A CA 1.715 53.645 52.037 -0.178 0.000 0.645 277 A CB -0.508 18.458 19.000 -0.058 0.000 0.816 277 A HN 0.589 nan 8.150 nan 0.000 0.447 278 T N -2.420 112.100 114.554 -0.057 0.000 3.255 278 T HA 0.512 4.864 4.350 0.003 0.000 0.243 278 T C -0.481 174.208 174.700 -0.019 0.000 1.057 278 T CA -0.334 61.744 62.100 -0.038 0.000 1.121 278 T CB -0.799 68.055 68.868 -0.024 0.000 1.104 278 T HN 0.301 nan 8.240 nan 0.000 0.571 279 N N 1.860 120.547 118.700 -0.022 0.000 3.127 279 N HA 0.298 5.040 4.740 0.003 0.000 0.239 279 N C -3.216 172.304 175.510 0.017 0.000 1.200 279 N CA -0.707 52.350 53.050 0.012 0.000 0.924 279 N CB 1.683 40.205 38.487 0.058 0.000 1.583 279 N HN 0.139 nan 8.380 nan 0.000 0.645 280 P HA 0.308 nan 4.420 nan 0.000 0.290 280 P C -0.650 176.687 177.300 0.061 0.000 1.276 280 P CA 0.031 63.143 63.100 0.021 0.000 0.808 280 P CB 0.889 32.596 31.700 0.012 0.000 0.966 281 N N 1.473 120.232 118.700 0.098 0.000 2.699 281 N HA -0.200 4.542 4.740 0.003 0.000 0.257 281 N C -0.847 174.751 175.510 0.147 0.000 1.077 281 N CA 0.117 53.245 53.050 0.131 0.000 0.702 281 N CB -1.313 37.229 38.487 0.092 0.000 0.886 281 N HN 0.482 nan 8.380 nan 0.000 0.549 282 F N 1.925 121.895 119.950 0.033 0.000 2.607 282 F HA 0.069 4.597 4.527 0.003 0.000 0.374 282 F C 1.581 177.423 175.800 0.071 0.000 1.104 282 F CA 0.654 58.676 58.000 0.037 0.000 1.296 282 F CB 0.664 39.681 39.000 0.027 0.000 1.085 282 F HN 0.296 nan 8.300 nan 0.000 0.584 283 D N 2.864 122.936 120.400 -0.547 0.000 2.520 283 D HA 0.160 4.802 4.640 0.003 0.000 0.223 283 D C 0.864 176.813 176.300 -0.585 0.000 1.186 283 D CA 0.117 53.902 54.000 -0.359 0.000 0.821 283 D CB -0.597 40.094 40.800 -0.181 0.000 1.072 283 D HN 0.662 nan 8.370 nan 0.000 0.518 284 G N 0.817 108.818 108.800 -1.332 0.000 2.716 284 G HA2 0.157 4.119 3.960 0.003 0.000 0.251 284 G HA3 0.157 4.119 3.960 0.003 0.000 0.251 284 G C -0.044 174.706 174.900 -0.251 0.000 1.224 284 G CA -0.510 44.110 45.100 -0.800 0.000 0.891 284 G HN 0.043 nan 8.290 nan 0.000 0.561 285 K N -0.158 120.204 120.400 -0.064 0.000 2.326 285 K HA 0.085 4.407 4.320 0.003 0.000 0.275 285 K C 1.483 178.171 176.600 0.147 0.000 1.018 285 K CA -0.383 55.919 56.287 0.026 0.000 0.962 285 K CB 1.567 34.039 32.500 -0.046 0.000 0.953 285 K HN 0.405 nan 8.250 nan 0.000 0.475 286 L N 3.756 125.065 121.223 0.142 0.000 2.270 286 L HA -0.244 4.098 4.340 0.003 0.000 0.217 286 L C 2.213 179.102 176.870 0.032 0.000 1.107 286 L CA 1.716 56.660 54.840 0.173 0.000 0.772 286 L CB -0.145 42.003 42.059 0.149 0.000 0.902 286 L HN 0.622 nan 8.230 nan 0.000 0.439 287 K N -0.017 120.262 120.400 -0.202 0.000 2.360 287 K HA -0.175 4.146 4.320 0.003 0.000 0.201 287 K C 1.340 177.862 176.600 -0.131 0.000 1.046 287 K CA 1.551 57.538 56.287 -0.500 0.000 0.945 287 K CB -0.020 32.034 32.500 -0.744 0.000 0.750 287 K HN 0.560 nan 8.250 nan 0.000 0.464 288 E N 0.454 120.673 120.200 0.031 0.000 2.479 288 E HA 0.107 4.458 4.350 0.003 0.000 0.193 288 E C -0.091 176.588 176.600 0.131 0.000 1.049 288 E CA -0.156 56.310 56.400 0.111 0.000 0.870 288 E CB 0.341 30.159 29.700 0.196 0.000 0.944 288 E HN 0.331 nan 8.360 nan 0.000 0.492 289 I N 2.000 122.644 120.570 0.124 0.000 2.428 289 I HA 0.057 4.229 4.170 0.003 0.000 0.289 289 I C 0.451 176.635 176.117 0.111 0.000 1.019 289 I CA -0.723 60.624 61.300 0.079 0.000 1.351 289 I CB 0.601 38.698 38.000 0.161 0.000 1.412 289 I HN -0.080 nan 8.210 nan 0.000 0.513 290 D N 4.404 124.844 120.400 0.067 0.000 2.443 290 D HA -0.092 4.549 4.640 0.003 0.000 0.234 290 D C 0.751 177.157 176.300 0.176 0.000 1.172 290 D CA 0.303 54.365 54.000 0.104 0.000 0.878 290 D CB 0.867 41.714 40.800 0.078 0.000 1.204 290 D HN 0.406 nan 8.370 nan 0.000 0.453 291 D N 1.604 122.094 120.400 0.150 0.000 2.083 291 D HA -0.149 4.493 4.640 0.003 0.000 0.199 291 D C 1.675 178.060 176.300 0.142 0.000 0.980 291 D CA 0.905 54.994 54.000 0.147 0.000 0.851 291 D CB -0.179 40.692 40.800 0.119 0.000 0.997 291 D HN 0.542 nan 8.370 nan 0.000 0.449 292 E N 0.002 120.294 120.200 0.152 0.000 2.164 292 E HA -0.243 4.109 4.350 0.003 0.000 0.206 292 E C 2.076 178.755 176.600 0.132 0.000 1.032 292 E CA 0.816 57.320 56.400 0.173 0.000 0.832 292 E CB -0.491 29.373 29.700 0.275 0.000 0.742 292 E HN 0.308 nan 8.360 nan 0.000 0.460 293 F N 1.637 121.582 119.950 -0.008 0.000 2.026 293 F HA -0.211 4.318 4.527 0.003 0.000 0.296 293 F C 2.386 178.129 175.800 -0.095 0.000 1.133 293 F CA 2.024 59.983 58.000 -0.068 0.000 1.188 293 F CB -0.420 38.542 39.000 -0.064 0.000 0.968 293 F HN -0.058 nan 8.300 nan 0.000 0.476 294 I N -0.265 120.271 120.570 -0.055 0.000 2.163 294 I HA -0.289 3.883 4.170 0.003 0.000 0.243 294 I C 2.449 178.419 176.117 -0.246 0.000 1.085 294 I CA 1.961 63.114 61.300 -0.245 0.000 1.347 294 I CB -1.254 36.721 38.000 -0.041 0.000 1.044 294 I HN 0.175 nan 8.210 nan 0.000 0.408 295 K N 1.766 122.104 120.400 -0.104 0.000 2.077 295 K HA -0.263 4.059 4.320 0.003 0.000 0.213 295 K C 1.962 178.507 176.600 -0.092 0.000 1.051 295 K CA 2.376 58.621 56.287 -0.069 0.000 0.929 295 K CB -0.253 32.248 32.500 0.001 0.000 0.715 295 K HN 0.415 nan 8.250 nan 0.000 0.451 296 N N 0.282 118.909 118.700 -0.122 0.000 2.376 296 N HA -0.089 4.652 4.740 0.003 0.000 0.177 296 N C 1.773 177.150 175.510 -0.222 0.000 1.024 296 N CA 0.752 53.754 53.050 -0.079 0.000 0.893 296 N CB 0.008 38.496 38.487 0.001 0.000 0.980 296 N HN 0.187 nan 8.380 nan 0.000 0.439 297 L N 2.127 123.059 121.223 -0.486 0.000 2.083 297 L HA -0.098 4.244 4.340 0.003 0.000 0.209 297 L C 2.123 178.813 176.870 -0.300 0.000 1.083 297 L CA 1.635 56.122 54.840 -0.588 0.000 0.752 297 L CB -0.221 41.265 42.059 -0.955 0.000 0.899 297 L HN -0.079 nan 8.230 nan 0.000 0.433 298 K N -0.069 120.197 120.400 -0.222 0.000 2.063 298 K HA -0.142 4.179 4.320 0.003 0.000 0.208 298 K C 1.789 178.437 176.600 0.080 0.000 1.048 298 K CA 1.989 58.259 56.287 -0.029 0.000 0.928 298 K CB -0.362 32.079 32.500 -0.099 0.000 0.713 298 K HN 0.623 nan 8.250 nan 0.000 0.442 299 I N -1.046 119.537 120.570 0.021 0.000 3.806 299 I HA 0.065 4.237 4.170 0.003 0.000 0.321 299 I C 1.156 177.317 176.117 0.074 0.000 1.315 299 I CA 0.209 61.558 61.300 0.082 0.000 1.148 299 I CB 0.200 38.258 38.000 0.097 0.000 1.028 299 I HN 0.010 nan 8.210 nan 0.000 0.415 300 L N 0.194 121.339 121.223 -0.130 0.000 2.600 300 L HA 0.338 4.679 4.340 0.003 0.000 0.213 300 L C 1.989 178.746 176.870 -0.187 0.000 1.045 300 L CA 0.820 55.411 54.840 -0.415 0.000 0.863 300 L CB -0.048 41.377 42.059 -1.058 0.000 1.189 300 L HN 0.001 nan 8.230 nan 0.000 0.484 301 I N 1.186 121.632 120.570 -0.208 0.000 2.315 301 I HA -0.062 4.110 4.170 0.003 0.000 0.248 301 I C -0.376 175.397 176.117 -0.572 0.000 1.117 301 I CA 1.115 62.225 61.300 -0.316 0.000 1.404 301 I CB -2.317 35.523 38.000 -0.268 0.000 1.071 301 I HN 0.268 nan 8.210 nan 0.000 0.419 302 P HA -0.165 nan 4.420 nan 0.000 0.215 302 P C 1.659 178.853 177.300 -0.175 0.000 1.157 302 P CA 1.040 63.778 63.100 -0.604 0.000 0.856 302 P CB -0.268 31.245 31.700 -0.311 0.000 0.786 303 W N 0.245 121.431 121.300 -0.191 0.000 2.336 303 W HA -0.164 4.498 4.660 0.002 0.000 0.277 303 W C 1.538 177.998 176.519 -0.098 0.000 1.211 303 W CA 1.421 58.719 57.345 -0.077 0.000 1.187 303 W CB -0.609 28.872 29.460 0.035 0.000 1.132 303 W HN -0.152 nan 8.180 nan 0.000 0.562 304 L N -0.831 120.356 121.223 -0.061 0.000 2.189 304 L HA 0.030 4.372 4.340 0.003 0.000 0.199 304 L C 1.532 178.273 176.870 -0.216 0.000 1.074 304 L CA 0.763 55.485 54.840 -0.197 0.000 0.783 304 L CB -0.343 41.661 42.059 -0.091 0.000 0.955 304 L HN -0.129 nan 8.230 nan 0.000 0.460 305 L N -1.038 120.056 121.223 -0.214 0.000 3.168 305 L HA 0.245 4.586 4.340 0.003 0.000 0.277 305 L C 0.661 177.519 176.870 -0.021 0.000 1.245 305 L CA -0.378 54.385 54.840 -0.130 0.000 1.035 305 L CB 0.276 42.274 42.059 -0.100 0.000 1.399 305 L HN 0.057 nan 8.230 nan 0.000 0.580 306 S N -0.474 115.179 115.700 -0.078 0.000 2.537 306 S HA 0.173 4.645 4.470 0.003 0.000 0.286 306 S C -1.550 173.062 174.600 0.019 0.000 1.299 306 S CA -0.835 57.393 58.200 0.046 0.000 1.067 306 S CB 0.809 64.012 63.200 0.004 0.000 0.864 306 S HN -0.022 nan 8.310 nan 0.000 0.494 307 P HA -0.221 nan 4.420 nan 0.000 0.218 307 P C 1.203 178.493 177.300 -0.016 0.000 1.152 307 P CA 1.899 64.995 63.100 -0.006 0.000 0.857 307 P CB -0.102 31.591 31.700 -0.012 0.000 0.787 308 E N -0.176 120.018 120.200 -0.010 0.000 2.516 308 E HA -0.061 4.291 4.350 0.003 0.000 0.199 308 E C 0.484 177.060 176.600 -0.040 0.000 1.069 308 E CA 0.878 57.268 56.400 -0.017 0.000 0.876 308 E CB -0.864 28.834 29.700 -0.004 0.000 0.843 308 E HN 0.217 nan 8.360 nan 0.000 0.530 309 S N -0.170 115.492 115.700 -0.063 0.000 2.740 309 S HA 0.391 4.862 4.470 0.003 0.000 0.244 309 S C -0.613 173.918 174.600 -0.116 0.000 1.101 309 S CA -0.877 57.259 58.200 -0.107 0.000 1.123 309 S CB -0.094 63.005 63.200 -0.170 0.000 1.012 309 S HN 0.049 nan 8.310 nan 0.000 0.491 310 L N 2.612 123.789 121.223 -0.077 0.000 2.298 310 L HA 0.541 4.883 4.340 0.003 0.000 0.284 310 L C -0.827 176.011 176.870 -0.054 0.000 1.013 310 L CA -0.162 54.637 54.840 -0.068 0.000 0.824 310 L CB 1.237 43.268 42.059 -0.047 0.000 1.221 310 L HN 0.230 nan 8.230 nan 0.000 0.418 311 D N 4.574 124.939 120.400 -0.059 0.000 2.312 311 D HA 0.315 4.957 4.640 0.003 0.000 0.252 311 D C 0.415 176.694 176.300 -0.035 0.000 1.150 311 D CA -0.030 53.944 54.000 -0.044 0.000 0.870 311 D CB 1.280 42.054 40.800 -0.044 0.000 1.153 311 D HN 0.273 nan 8.370 nan 0.000 0.457 312 I N 1.342 121.895 120.570 -0.029 0.000 2.638 312 I HA 0.012 4.184 4.170 0.003 0.000 0.286 312 I C 0.973 177.067 176.117 -0.037 0.000 1.088 312 I CA -0.658 60.627 61.300 -0.026 0.000 1.397 312 I CB 0.504 38.493 38.000 -0.019 0.000 1.414 312 I HN -0.043 nan 8.210 nan 0.000 0.566 313 K N 4.811 125.183 120.400 -0.046 0.000 2.412 313 K HA 0.081 4.402 4.320 0.003 0.000 0.281 313 K C -0.551 175.997 176.600 -0.087 0.000 1.027 313 K CA 0.474 56.713 56.287 -0.079 0.000 0.989 313 K CB 0.257 32.694 32.500 -0.105 0.000 0.935 313 K HN 0.590 nan 8.250 nan 0.000 0.475 314 E N 4.587 124.729 120.200 -0.097 0.000 2.528 314 E HA 0.265 4.617 4.350 0.003 0.000 0.277 314 E C -1.263 175.283 176.600 -0.090 0.000 0.980 314 E CA -0.294 56.060 56.400 -0.078 0.000 0.796 314 E CB 0.404 30.072 29.700 -0.055 0.000 1.427 314 E HN 0.519 nan 8.360 nan 0.000 0.394 315 I N 3.559 124.078 120.570 -0.086 0.000 2.354 315 I HA 0.288 4.460 4.170 0.003 0.000 0.292 315 I C 0.535 176.641 176.117 -0.018 0.000 0.989 315 I CA -0.471 60.797 61.300 -0.053 0.000 1.188 315 I CB 1.447 39.443 38.000 -0.006 0.000 1.342 315 I HN 0.588 nan 8.210 nan 0.000 0.457 316 N N 4.704 123.381 118.700 -0.037 0.000 2.747 316 N HA -0.194 4.548 4.740 0.003 0.000 0.249 316 N C 0.864 176.358 175.510 -0.028 0.000 1.107 316 N CA 1.181 54.212 53.050 -0.031 0.000 0.707 316 N CB -0.759 37.718 38.487 -0.017 0.000 1.054 316 N HN 1.183 nan 8.380 nan 0.000 0.555 317 G N -1.630 107.150 108.800 -0.035 0.000 2.168 317 G HA2 -0.359 3.603 3.960 0.003 0.000 0.257 317 G HA3 -0.359 3.603 3.960 0.003 0.000 0.257 317 G C -0.192 174.693 174.900 -0.024 0.000 0.997 317 G CA 0.551 45.634 45.100 -0.029 0.000 0.708 317 G HN 0.733 nan 8.290 nan 0.000 0.520 318 N N -0.228 118.459 118.700 -0.021 0.000 2.405 318 N HA 0.579 5.321 4.740 0.003 0.000 0.299 318 N C -0.300 175.200 175.510 -0.016 0.000 1.075 318 N CA -0.938 52.104 53.050 -0.013 0.000 0.884 318 N CB 0.956 39.441 38.487 -0.002 0.000 1.194 318 N HN -0.038 nan 8.380 nan 0.000 0.491 319 K N 1.454 121.847 120.400 -0.011 0.000 2.298 319 K HA 0.319 4.641 4.320 0.003 0.000 0.280 319 K C -0.665 175.934 176.600 -0.001 0.000 1.032 319 K CA -0.202 56.078 56.287 -0.013 0.000 0.958 319 K CB 0.373 32.869 32.500 -0.007 0.000 0.978 319 K HN 0.384 nan 8.250 nan 0.000 0.472 320 I N 1.616 122.177 120.570 -0.015 0.000 2.428 320 I HA 0.229 4.400 4.170 0.003 0.000 0.296 320 I C 0.706 176.837 176.117 0.023 0.000 0.985 320 I CA -0.183 61.121 61.300 0.006 0.000 1.260 320 I CB 1.560 39.527 38.000 -0.055 0.000 1.389 320 I HN 0.706 nan 8.210 nan 0.000 0.484 321 T N 0.698 115.282 114.554 0.050 0.000 2.948 321 T HA 0.238 4.590 4.350 0.003 0.000 0.285 321 T C 1.107 175.848 174.700 0.068 0.000 1.019 321 T CA -0.673 61.457 62.100 0.050 0.000 1.013 321 T CB 1.034 69.931 68.868 0.049 0.000 1.117 321 T HN 0.614 nan 8.240 nan 0.000 0.533 322 C N 0.089 119.427 119.300 0.062 0.000 2.409 322 C HA 0.015 4.477 4.460 0.003 0.000 0.284 322 C C 2.721 177.761 174.990 0.084 0.000 1.354 322 C CA 0.637 59.700 59.018 0.074 0.000 1.787 322 C CB -1.515 26.258 27.740 0.054 0.000 1.900 322 C HN 0.928 nan 8.230 nan 0.000 0.520 323 R N 0.524 121.070 120.500 0.077 0.000 2.210 323 R HA 0.020 4.361 4.340 0.003 0.000 0.203 323 R C 2.239 178.604 176.300 0.108 0.000 1.010 323 R CA 1.025 57.172 56.100 0.079 0.000 1.008 323 R CB -0.317 30.020 30.300 0.061 0.000 0.923 323 R HN 0.559 nan 8.270 nan 0.000 0.469 324 G N 1.214 110.092 108.800 0.129 0.000 2.394 324 G HA2 -0.218 3.743 3.960 0.003 0.000 0.215 324 G HA3 -0.218 3.743 3.960 0.003 0.000 0.215 324 G C 1.229 176.314 174.900 0.308 0.000 1.165 324 G CA 0.113 45.330 45.100 0.196 0.000 0.784 324 G HN 0.216 nan 8.290 nan 0.000 0.535 325 L N 1.054 122.420 121.223 0.238 0.000 2.042 325 L HA -0.068 4.274 4.340 0.003 0.000 0.210 325 L C 2.969 180.088 176.870 0.415 0.000 1.076 325 L CA 1.319 56.330 54.840 0.284 0.000 0.749 325 L CB -0.503 41.698 42.059 0.237 0.000 0.893 325 L HN 0.100 nan 8.230 nan 0.000 0.432 326 V N -0.193 119.904 119.914 0.305 0.000 2.407 326 V HA -0.236 3.886 4.120 0.003 0.000 0.248 326 V C 2.401 178.632 176.094 0.229 0.000 1.055 326 V CA 1.766 64.225 62.300 0.264 0.000 1.049 326 V CB -0.739 31.151 31.823 0.113 0.000 0.662 326 V HN 0.490 nan 8.190 nan 0.000 0.455 327 E N -1.040 119.245 120.200 0.142 0.000 2.347 327 E HA -0.140 4.212 4.350 0.003 0.000 0.196 327 E C 1.922 178.433 176.600 -0.148 0.000 1.008 327 E CA 0.950 57.340 56.400 -0.016 0.000 0.852 327 E CB -0.234 29.405 29.700 -0.102 0.000 0.783 327 E HN 0.738 nan 8.360 nan 0.000 0.505 328 Y N -0.551 119.708 120.300 -0.067 0.000 2.314 328 Y HA -0.021 4.531 4.550 0.003 0.000 0.294 328 Y C 1.999 177.722 175.900 -0.294 0.000 1.119 328 Y CA 0.474 58.391 58.100 -0.305 0.000 1.179 328 Y CB -0.284 38.073 38.460 -0.171 0.000 1.025 328 Y HN -0.081 nan 8.280 nan 0.000 0.541 329 F N 0.929 120.944 119.950 0.108 0.000 2.026 329 F HA -0.267 4.261 4.527 0.003 0.000 0.296 329 F C 2.235 178.072 175.800 0.061 0.000 1.133 329 F CA 1.824 59.905 58.000 0.135 0.000 1.188 329 F CB -0.532 38.537 39.000 0.115 0.000 0.968 329 F HN -0.143 nan 8.300 nan 0.000 0.476 330 K N -0.220 120.326 120.400 0.244 0.000 2.160 330 K HA -0.210 4.111 4.320 0.003 0.000 0.206 330 K C 2.128 178.761 176.600 0.055 0.000 1.047 330 K CA 1.349 57.712 56.287 0.126 0.000 0.930 330 K CB -0.498 32.044 32.500 0.070 0.000 0.720 330 K HN 0.307 nan 8.250 nan 0.000 0.450 331 A N 0.153 122.931 122.820 -0.071 0.000 1.975 331 A HA -0.067 4.255 4.320 0.003 0.000 0.215 331 A C 1.592 179.135 177.584 -0.069 0.000 1.170 331 A CA 0.810 52.758 52.037 -0.149 0.000 0.656 331 A CB -0.327 18.463 19.000 -0.349 0.000 0.821 331 A HN 0.210 nan 8.150 nan 0.000 0.449 332 Y N -0.974 119.389 120.300 0.104 0.000 2.365 332 Y HA 0.082 4.633 4.550 0.003 0.000 0.293 332 Y C 2.035 178.059 175.900 0.206 0.000 1.119 332 Y CA -0.452 57.736 58.100 0.147 0.000 1.203 332 Y CB -0.335 38.215 38.460 0.150 0.000 1.026 332 Y HN 0.166 nan 8.280 nan 0.000 0.549 333 I N 1.357 122.119 120.570 0.321 0.000 2.657 333 I HA -0.263 3.909 4.170 0.003 0.000 0.261 333 I C 1.831 178.083 176.117 0.225 0.000 1.212 333 I CA 1.627 63.092 61.300 0.275 0.000 1.453 333 I CB -0.644 37.506 38.000 0.249 0.000 1.092 333 I HN 0.374 nan 8.210 nan 0.000 0.452 334 K N -0.931 119.575 120.400 0.177 0.000 2.354 334 K HA 0.110 4.432 4.320 0.003 0.000 0.194 334 K C 2.039 178.688 176.600 0.082 0.000 1.045 334 K CA 0.196 56.558 56.287 0.125 0.000 1.026 334 K CB 0.059 32.614 32.500 0.092 0.000 0.866 334 K HN 0.150 nan 8.250 nan 0.000 0.530 335 I N 0.980 121.587 120.570 0.062 0.000 2.142 335 I HA -0.180 3.992 4.170 0.003 0.000 0.240 335 I C 0.613 176.606 176.117 -0.206 0.000 1.078 335 I CA 1.199 62.434 61.300 -0.108 0.000 1.343 335 I CB 0.067 37.915 38.000 -0.254 0.000 1.046 335 I HN 0.051 nan 8.210 nan 0.000 0.405 336 Y N 0.703 120.982 120.300 -0.035 0.000 2.298 336 Y HA 0.079 4.631 4.550 0.003 0.000 0.329 336 Y C 1.323 177.199 175.900 -0.040 0.000 1.293 336 Y CA -0.076 57.926 58.100 -0.163 0.000 1.388 336 Y CB 0.545 38.767 38.460 -0.396 0.000 1.309 336 Y HN 0.132 nan 8.280 nan 0.000 0.544 337 Q N -0.787 119.137 119.800 0.207 0.000 2.404 337 Q HA -0.148 4.193 4.340 0.003 0.000 0.151 337 Q C 0.123 176.295 176.000 0.287 0.000 0.589 337 Q CA 0.976 57.097 55.803 0.530 0.000 1.298 337 Q CB -1.937 27.100 28.738 0.499 0.000 1.175 337 Q HN 0.991 nan 8.270 nan 0.000 1.025 338 G N 1.065 109.961 108.800 0.161 0.000 2.684 338 G HA2 0.317 4.278 3.960 0.003 0.000 0.255 338 G HA3 0.317 4.278 3.960 0.003 0.000 0.255 338 G C -0.518 174.448 174.900 0.110 0.000 1.219 338 G CA 0.078 45.238 45.100 0.099 0.000 0.901 338 G HN 0.341 nan 8.290 nan 0.000 0.548 339 E N 0.402 120.647 120.200 0.074 0.000 2.103 339 E HA 0.184 4.536 4.350 0.003 0.000 0.254 339 E C -0.108 176.517 176.600 0.042 0.000 0.940 339 E CA -0.347 56.093 56.400 0.067 0.000 0.771 339 E CB 1.392 31.122 29.700 0.050 0.000 1.153 339 E HN 0.453 nan 8.360 nan 0.000 0.428 340 E N 1.619 121.844 120.200 0.042 0.000 2.933 340 E HA 0.252 4.604 4.350 0.003 0.000 0.246 340 E C 0.452 177.074 176.600 0.038 0.000 1.066 340 E CA -0.319 56.124 56.400 0.071 0.000 0.984 340 E CB 0.265 30.015 29.700 0.084 0.000 2.860 340 E HN 0.334 nan 8.360 nan 0.000 0.586 341 L N 4.889 126.124 121.223 0.020 0.000 2.499 341 L HA 0.086 4.427 4.340 0.003 0.000 0.273 341 L C -1.684 175.136 176.870 -0.084 0.000 1.195 341 L CA -1.135 53.688 54.840 -0.028 0.000 0.882 341 L CB 0.205 42.247 42.059 -0.029 0.000 1.133 341 L HN 0.182 nan 8.230 nan 0.000 0.483 342 P HA 0.036 nan 4.420 nan 0.000 0.273 342 P C -0.875 176.380 177.300 -0.075 0.000 1.250 342 P CA -0.345 62.650 63.100 -0.175 0.000 0.793 342 P CB 0.522 31.994 31.700 -0.379 0.000 1.011 343 H N 0.376 119.392 119.070 -0.091 0.000 2.652 343 H HA 0.133 4.691 4.556 0.003 0.000 0.349 343 H C -1.433 173.882 175.328 -0.022 0.000 1.099 343 H CA -0.889 55.131 56.048 -0.046 0.000 1.417 343 H CB 0.396 30.143 29.762 -0.026 0.000 1.457 343 H HN 0.210 nan 8.280 nan 0.000 0.568 344 P HA -0.266 nan 4.420 nan 0.000 0.218 344 P C 1.139 178.539 177.300 0.166 0.000 1.165 344 P CA 1.967 65.028 63.100 -0.065 0.000 0.922 344 P CB 0.219 31.789 31.700 -0.216 0.000 0.794 345 K N -0.980 119.644 120.400 0.374 0.000 2.218 345 K HA -0.099 4.223 4.320 0.003 0.000 0.205 345 K C 2.300 179.023 176.600 0.204 0.000 1.046 345 K CA 1.512 57.982 56.287 0.305 0.000 0.933 345 K CB -0.820 31.848 32.500 0.280 0.000 0.728 345 K HN -0.018 nan 8.250 nan 0.000 0.454 346 S N -0.698 115.119 115.700 0.195 0.000 2.470 346 S HA 0.089 4.561 4.470 0.003 0.000 0.225 346 S C 1.585 176.235 174.600 0.082 0.000 1.006 346 S CA 0.495 58.757 58.200 0.103 0.000 0.934 346 S CB -0.004 63.231 63.200 0.059 0.000 0.778 346 S HN 0.210 nan 8.310 nan 0.000 0.517 347 M N 0.579 120.227 119.600 0.081 0.000 2.098 347 M HA 0.040 4.521 4.480 0.003 0.000 0.262 347 M C 2.053 178.486 176.300 0.221 0.000 1.072 347 M CA 1.152 56.474 55.300 0.036 0.000 1.133 347 M CB -0.363 32.128 32.600 -0.182 0.000 1.344 347 M HN 0.259 nan 8.290 nan 0.000 0.414 348 L N 0.190 121.666 121.223 0.421 0.000 2.013 348 L HA -0.313 4.029 4.340 0.003 0.000 0.212 348 L C 2.345 179.325 176.870 0.184 0.000 1.073 348 L CA 1.940 57.011 54.840 0.385 0.000 0.753 348 L CB -0.463 41.701 42.059 0.175 0.000 0.890 348 L HN 0.438 nan 8.230 nan 0.000 0.432 349 Q N -1.117 118.766 119.800 0.139 0.000 2.369 349 Q HA -0.113 4.229 4.340 0.003 0.000 0.206 349 Q C 1.943 178.019 176.000 0.126 0.000 0.963 349 Q CA 1.140 57.009 55.803 0.109 0.000 0.894 349 Q CB 0.158 28.969 28.738 0.122 0.000 0.965 349 Q HN 0.610 nan 8.270 nan 0.000 0.475 350 A N -0.247 122.658 122.820 0.142 0.000 1.850 350 A HA -0.112 4.209 4.320 0.003 0.000 0.212 350 A C 2.193 179.806 177.584 0.048 0.000 1.208 350 A CA 1.541 53.651 52.037 0.121 0.000 0.609 350 A CB -1.119 18.029 19.000 0.246 0.000 0.860 350 A HN 0.502 nan 8.150 nan 0.000 0.448 351 T N -2.045 112.646 114.554 0.228 0.000 3.155 351 T HA 0.243 4.595 4.350 0.003 0.000 0.264 351 T C 1.431 176.165 174.700 0.057 0.000 1.160 351 T CA 1.511 63.746 62.100 0.226 0.000 1.075 351 T CB -0.215 68.957 68.868 0.507 0.000 0.921 351 T HN 0.466 nan 8.240 nan 0.000 0.533 352 A N 0.993 123.812 122.820 -0.001 0.000 1.956 352 A HA 0.260 4.582 4.320 0.003 0.000 0.212 352 A C 2.227 179.769 177.584 -0.070 0.000 1.188 352 A CA 0.606 52.583 52.037 -0.100 0.000 0.675 352 A CB -0.276 18.573 19.000 -0.252 0.000 0.845 352 A HN 0.569 nan 8.150 nan 0.000 0.455 353 E N 0.180 120.393 120.200 0.021 0.000 2.085 353 E HA -0.194 4.158 4.350 0.003 0.000 0.194 353 E C 2.256 178.675 176.600 -0.301 0.000 0.994 353 E CA 1.142 57.534 56.400 -0.014 0.000 0.801 353 E CB -0.217 29.514 29.700 0.052 0.000 0.743 353 E HN 0.610 nan 8.360 nan 0.000 0.453 354 A N 1.746 124.306 122.820 -0.433 0.000 1.855 354 A HA -0.204 4.118 4.320 0.003 0.000 0.215 354 A C 1.979 179.151 177.584 -0.687 0.000 1.191 354 A CA 1.373 52.966 52.037 -0.740 0.000 0.613 354 A CB -0.738 17.413 19.000 -1.416 0.000 0.829 354 A HN 0.261 nan 8.150 nan 0.000 0.442 355 N N 0.083 118.448 118.700 -0.559 0.000 2.334 355 N HA -0.184 4.558 4.740 0.003 0.000 0.187 355 N C 1.405 176.823 175.510 -0.152 0.000 1.016 355 N CA 1.476 54.418 53.050 -0.180 0.000 0.879 355 N CB -0.275 38.206 38.487 -0.010 0.000 0.965 355 N HN 0.616 nan 8.380 nan 0.000 0.438 356 N N 0.477 119.039 118.700 -0.230 0.000 2.244 356 N HA -0.014 4.727 4.740 0.003 0.000 0.189 356 N C 1.863 177.267 175.510 -0.178 0.000 1.047 356 N CA 0.367 53.287 53.050 -0.216 0.000 0.870 356 N CB -0.238 37.978 38.487 -0.451 0.000 1.041 356 N HN 0.124 nan 8.380 nan 0.000 0.448 357 L N 1.555 122.563 121.223 -0.358 0.000 2.357 357 L HA -0.208 4.134 4.340 0.003 0.000 0.220 357 L C 2.322 179.153 176.870 -0.065 0.000 1.123 357 L CA 0.710 55.446 54.840 -0.173 0.000 0.782 357 L CB -0.264 41.692 42.059 -0.173 0.000 0.910 357 L HN 0.214 nan 8.230 nan 0.000 0.442 358 A N -0.436 122.330 122.820 -0.089 0.000 1.832 358 A HA -0.110 4.212 4.320 0.003 0.000 0.214 358 A C 2.544 180.164 177.584 0.061 0.000 1.204 358 A CA 1.395 53.430 52.037 -0.004 0.000 0.606 358 A CB -0.950 18.061 19.000 0.019 0.000 0.849 358 A HN 0.360 nan 8.150 nan 0.000 0.445 359 A N -0.505 122.357 122.820 0.069 0.000 1.903 359 A HA -0.143 4.178 4.320 0.003 0.000 0.219 359 A C 2.267 180.028 177.584 0.294 0.000 1.191 359 A CA 2.204 54.322 52.037 0.136 0.000 0.638 359 A CB -1.279 17.716 19.000 -0.008 0.000 0.823 359 A HN 0.478 nan 8.150 nan 0.000 0.451 360 V N -0.468 119.649 119.914 0.338 0.000 2.252 360 V HA -0.301 3.820 4.120 0.003 0.000 0.249 360 V C 2.976 179.132 176.094 0.103 0.000 1.056 360 V CA 2.302 64.712 62.300 0.185 0.000 1.022 360 V CB -1.029 30.834 31.823 0.066 0.000 0.641 360 V HN 0.664 nan 8.190 nan 0.000 0.445 361 A N -1.640 121.231 122.820 0.084 0.000 2.168 361 A HA -0.117 4.205 4.320 0.003 0.000 0.215 361 A C 2.238 179.870 177.584 0.080 0.000 1.152 361 A CA 1.822 53.898 52.037 0.066 0.000 0.716 361 A CB -0.484 18.546 19.000 0.049 0.000 0.794 361 A HN 0.521 nan 8.150 nan 0.000 0.465 362 T N -0.758 113.855 114.554 0.097 0.000 3.035 362 T HA 0.251 4.603 4.350 0.003 0.000 0.259 362 T C 2.131 176.896 174.700 0.108 0.000 1.078 362 T CA 0.873 63.029 62.100 0.094 0.000 1.132 362 T CB -0.007 68.913 68.868 0.088 0.000 0.900 362 T HN 0.522 nan 8.240 nan 0.000 0.480 363 A N 2.023 124.922 122.820 0.132 0.000 1.855 363 A HA 0.032 4.354 4.320 0.003 0.000 0.213 363 A C 2.166 179.829 177.584 0.131 0.000 1.195 363 A CA 1.545 53.663 52.037 0.135 0.000 0.610 363 A CB -0.465 18.627 19.000 0.154 0.000 0.837 363 A HN 0.420 nan 8.150 nan 0.000 0.444 364 K N -0.390 120.071 120.400 0.103 0.000 2.063 364 K HA -0.251 4.070 4.320 0.003 0.000 0.208 364 K C 1.734 178.434 176.600 0.167 0.000 1.048 364 K CA 1.889 58.252 56.287 0.126 0.000 0.928 364 K CB -0.259 32.283 32.500 0.069 0.000 0.713 364 K HN 0.466 nan 8.250 nan 0.000 0.442 365 D N -0.291 120.180 120.400 0.118 0.000 2.144 365 D HA -0.118 4.523 4.640 0.003 0.000 0.200 365 D C 1.496 177.859 176.300 0.105 0.000 0.978 365 D CA 1.248 55.307 54.000 0.098 0.000 0.833 365 D CB 0.064 40.908 40.800 0.073 0.000 0.961 365 D HN 0.225 nan 8.370 nan 0.000 0.470 366 T N -0.594 114.031 114.554 0.117 0.000 2.674 366 T HA -0.208 4.144 4.350 0.003 0.000 0.265 366 T C 1.727 176.507 174.700 0.133 0.000 1.039 366 T CA 1.251 63.416 62.100 0.110 0.000 1.150 366 T CB -0.628 68.305 68.868 0.109 0.000 0.864 366 T HN 0.310 nan 8.240 nan 0.000 0.427 367 Y N 1.938 122.272 120.300 0.057 0.000 2.483 367 Y HA -0.058 4.494 4.550 0.003 0.000 0.291 367 Y C 2.155 178.115 175.900 0.099 0.000 1.143 367 Y CA 1.144 59.285 58.100 0.068 0.000 1.289 367 Y CB -0.343 38.153 38.460 0.058 0.000 0.983 367 Y HN 0.228 nan 8.280 nan 0.000 0.556 368 N N -0.317 118.422 118.700 0.065 0.000 2.368 368 N HA -0.115 4.627 4.740 0.003 0.000 0.176 368 N C 1.330 176.854 175.510 0.024 0.000 1.021 368 N CA 0.522 53.588 53.050 0.026 0.000 0.888 368 N CB 0.109 38.659 38.487 0.105 0.000 0.995 368 N HN 0.174 nan 8.380 nan 0.000 0.437 369 K N 1.283 121.694 120.400 0.018 0.000 2.155 369 K HA 0.066 4.388 4.320 0.003 0.000 0.203 369 K C 1.273 177.858 176.600 -0.025 0.000 1.052 369 K CA 0.892 57.184 56.287 0.009 0.000 0.948 369 K CB 0.092 32.603 32.500 0.018 0.000 0.728 369 K HN 0.110 nan 8.250 nan 0.000 0.448 370 K N -0.384 119.984 120.400 -0.053 0.000 2.522 370 K HA 0.167 4.489 4.320 0.003 0.000 0.194 370 K C 0.637 177.159 176.600 -0.131 0.000 1.026 370 K CA 0.292 56.536 56.287 -0.072 0.000 1.119 370 K CB 0.323 32.796 32.500 -0.046 0.000 0.856 370 K HN 0.048 nan 8.250 nan 0.000 0.513 371 M N 0.131 119.643 119.600 -0.146 0.000 2.327 371 M HA 0.024 4.506 4.480 0.003 0.000 0.365 371 M C 0.309 176.510 176.300 -0.164 0.000 0.992 371 M CA 0.526 55.747 55.300 -0.133 0.000 0.985 371 M CB 0.886 33.381 32.600 -0.174 0.000 1.673 371 M HN 0.154 nan 8.290 nan 0.000 0.586 372 E N -0.711 119.421 120.200 -0.113 0.000 2.715 372 E HA 0.102 4.453 4.350 0.003 0.000 0.224 372 E C 1.041 177.570 176.600 -0.118 0.000 0.962 372 E CA -0.011 56.278 56.400 -0.186 0.000 1.145 372 E CB 0.327 30.009 29.700 -0.031 0.000 1.083 372 E HN 0.394 nan 8.360 nan 0.000 0.506 373 E N 1.349 121.496 120.200 -0.088 0.000 2.166 373 E HA 0.030 4.382 4.350 0.003 0.000 0.192 373 E C 1.722 178.279 176.600 -0.072 0.000 0.967 373 E CA 0.396 56.758 56.400 -0.064 0.000 0.840 373 E CB 0.231 29.906 29.700 -0.041 0.000 0.795 373 E HN 0.360 nan 8.360 nan 0.000 0.470 374 I N 0.444 120.962 120.570 -0.087 0.000 2.385 374 I HA -0.082 4.090 4.170 0.003 0.000 0.244 374 I C 1.786 177.840 176.117 -0.104 0.000 1.089 374 I CA 0.270 61.526 61.300 -0.074 0.000 1.410 374 I CB 0.259 38.227 38.000 -0.053 0.000 1.117 374 I HN 0.175 nan 8.210 nan 0.000 0.429 375 C N 2.296 121.485 119.300 -0.185 0.000 2.565 375 C HA 0.500 4.962 4.460 0.003 0.000 0.451 375 C C 1.621 176.426 174.990 -0.309 0.000 1.301 375 C CA -0.182 58.688 59.018 -0.247 0.000 1.638 375 C CB -2.576 24.963 27.740 -0.334 0.000 2.236 375 C HN 0.717 nan 8.230 nan 0.000 0.603 376 G N 2.478 111.162 108.800 -0.194 0.000 2.672 376 G HA2 0.075 4.037 3.960 0.003 0.000 0.356 376 G HA3 0.075 4.037 3.960 0.003 0.000 0.356 376 G C 1.139 175.908 174.900 -0.219 0.000 1.312 376 G CA 1.023 46.025 45.100 -0.163 0.000 0.980 376 G HN 2.200 nan 8.290 nan 0.000 0.540 377 G N -0.735 107.950 108.800 -0.192 0.000 2.536 377 G HA2 -0.057 3.905 3.960 0.003 0.000 0.280 377 G HA3 -0.057 3.905 3.960 0.003 0.000 0.280 377 G C 0.249 175.075 174.900 -0.122 0.000 1.152 377 G CA 1.259 46.283 45.100 -0.128 0.000 0.970 377 G HN 1.985 nan 8.290 nan 0.000 0.549 378 D N -0.325 120.027 120.400 -0.081 0.000 3.784 378 D HA 0.109 4.750 4.640 0.003 0.000 0.261 378 D C 1.171 177.458 176.300 -0.021 0.000 1.391 378 D CA 0.403 54.368 54.000 -0.058 0.000 0.797 378 D CB -0.268 40.512 40.800 -0.033 0.000 1.391 378 D HN 0.541 nan 8.370 nan 0.000 0.734 379 K N 0.790 121.171 120.400 -0.032 0.000 1.971 379 K HA -0.077 4.245 4.320 0.003 0.000 0.221 379 K C -1.550 175.063 176.600 0.022 0.000 1.050 379 K CA 1.179 57.460 56.287 -0.010 0.000 0.967 379 K CB -0.324 32.163 32.500 -0.022 0.000 0.733 379 K HN 0.209 nan 8.250 nan 0.000 0.445 380 P HA 0.136 nan 4.420 nan 0.000 0.301 380 P C -1.204 176.188 177.300 0.153 0.000 1.420 380 P CA -0.636 62.511 63.100 0.078 0.000 1.006 380 P CB 0.475 32.208 31.700 0.055 0.000 0.982 381 F N 4.814 124.758 119.950 -0.011 0.000 2.408 381 F HA -0.046 4.482 4.527 0.003 0.000 0.361 381 F C -0.173 175.627 175.800 0.001 0.000 1.108 381 F CA -0.685 57.311 58.000 -0.005 0.000 0.982 381 F CB 0.269 39.267 39.000 -0.004 0.000 0.980 381 F HN 0.179 nan 8.300 nan 0.000 0.557 382 L N 7.296 128.775 121.223 0.426 0.000 2.305 382 L HA 0.465 4.806 4.340 0.003 0.000 0.281 382 L C 0.208 177.281 176.870 0.338 0.000 1.085 382 L CA -0.322 54.685 54.840 0.279 0.000 0.813 382 L CB 0.680 42.828 42.059 0.148 0.000 1.157 382 L HN 0.611 nan 8.230 nan 0.000 0.436 383 A N 6.674 129.614 122.820 0.201 0.000 2.540 383 A HA 0.276 4.597 4.320 0.003 0.000 0.239 383 A C -1.560 176.122 177.584 0.163 0.000 1.061 383 A CA -0.599 51.534 52.037 0.161 0.000 0.758 383 A CB -0.560 18.480 19.000 0.067 0.000 0.991 383 A HN 0.807 nan 8.150 nan 0.000 0.502 384 P HA -0.140 nan 4.420 nan 0.000 0.227 384 P C 1.123 178.496 177.300 0.123 0.000 1.145 384 P CA 1.125 64.309 63.100 0.139 0.000 0.769 384 P CB 0.123 31.894 31.700 0.118 0.000 0.769 385 N N -0.289 118.471 118.700 0.100 0.000 2.376 385 N HA -0.090 4.652 4.740 0.003 0.000 0.177 385 N C 0.701 176.260 175.510 0.083 0.000 1.024 385 N CA 1.158 54.257 53.050 0.081 0.000 0.893 385 N CB 0.137 38.659 38.487 0.058 0.000 0.980 385 N HN 0.092 nan 8.380 nan 0.000 0.439 386 D N -0.120 120.335 120.400 0.090 0.000 2.323 386 D HA 0.009 4.651 4.640 0.003 0.000 0.218 386 D C 1.040 177.405 176.300 0.108 0.000 0.973 386 D CA 0.142 54.193 54.000 0.084 0.000 0.890 386 D CB 0.129 40.972 40.800 0.072 0.000 1.011 386 D HN 0.035 nan 8.370 nan 0.000 0.499 387 L N 0.901 122.208 121.223 0.139 0.000 2.672 387 L HA 0.185 4.527 4.340 0.003 0.000 0.236 387 L C 1.279 178.307 176.870 0.263 0.000 1.186 387 L CA 0.743 55.694 54.840 0.185 0.000 0.977 387 L CB -0.211 41.953 42.059 0.175 0.000 1.203 387 L HN -0.084 nan 8.230 nan 0.000 0.448 388 Q N -1.365 118.557 119.800 0.203 0.000 2.511 388 Q HA 0.031 4.373 4.340 0.003 0.000 0.236 388 Q C 1.388 177.459 176.000 0.119 0.000 0.893 388 Q CA 1.128 57.057 55.803 0.211 0.000 0.947 388 Q CB 0.303 29.144 28.738 0.172 0.000 1.110 388 Q HN 0.394 nan 8.270 nan 0.000 0.591 389 T N -1.579 113.026 114.554 0.085 0.000 3.312 389 T HA 0.340 4.692 4.350 0.003 0.000 0.251 389 T C 0.942 175.666 174.700 0.041 0.000 1.012 389 T CA -0.353 61.772 62.100 0.040 0.000 0.925 389 T CB 0.383 69.272 68.868 0.034 0.000 1.049 389 T HN -0.040 nan 8.240 nan 0.000 0.583 390 K N 0.425 120.869 120.400 0.073 0.000 2.511 390 K HA 0.131 4.453 4.320 0.003 0.000 0.206 390 K C 1.619 178.283 176.600 0.106 0.000 1.333 390 K CA 0.633 56.967 56.287 0.079 0.000 0.957 390 K CB 0.174 32.731 32.500 0.094 0.000 1.172 390 K HN 0.627 nan 8.250 nan 0.000 0.547 391 H N -0.087 119.003 119.070 0.033 0.000 2.399 391 H HA 0.220 4.777 4.556 0.003 0.000 0.300 391 H C 1.609 176.916 175.328 -0.035 0.000 1.048 391 H CA 0.978 57.049 56.048 0.038 0.000 1.370 391 H CB -0.079 29.601 29.762 -0.137 0.000 1.428 391 H HN -0.036 nan 8.280 nan 0.000 0.534 392 L N 0.627 121.471 121.223 -0.632 0.000 2.622 392 L HA -0.045 4.297 4.340 0.003 0.000 0.233 392 L C 2.122 178.825 176.870 -0.278 0.000 1.156 392 L CA 1.014 55.498 54.840 -0.592 0.000 0.866 392 L CB -0.201 41.682 42.059 -0.294 0.000 0.980 392 L HN 0.596 nan 8.230 nan 0.000 0.448 393 Q N -0.951 118.754 119.800 -0.159 0.000 2.394 393 Q HA -0.083 4.259 4.340 0.003 0.000 0.218 393 Q C 1.926 177.913 176.000 -0.021 0.000 0.907 393 Q CA 0.188 55.952 55.803 -0.066 0.000 0.919 393 Q CB 0.363 29.088 28.738 -0.020 0.000 1.051 393 Q HN 0.360 nan 8.270 nan 0.000 0.538 394 L N 1.788 123.033 121.223 0.037 0.000 2.109 394 L HA -0.051 4.291 4.340 0.003 0.000 0.207 394 L C 2.411 179.376 176.870 0.159 0.000 1.086 394 L CA 1.597 56.544 54.840 0.179 0.000 0.760 394 L CB -0.651 41.595 42.059 0.313 0.000 0.910 394 L HN 0.189 nan 8.230 nan 0.000 0.437 395 K N 0.258 120.616 120.400 -0.070 0.000 2.020 395 K HA -0.279 4.042 4.320 0.003 0.000 0.212 395 K C 2.056 178.574 176.600 -0.136 0.000 1.050 395 K CA 2.006 58.133 56.287 -0.266 0.000 0.929 395 K CB -0.244 32.002 32.500 -0.423 0.000 0.714 395 K HN 0.338 nan 8.250 nan 0.000 0.443 396 E N 0.038 120.172 120.200 -0.111 0.000 2.401 396 E HA -0.196 4.156 4.350 0.003 0.000 0.199 396 E C 1.242 177.833 176.600 -0.015 0.000 1.023 396 E CA 1.025 57.389 56.400 -0.061 0.000 0.859 396 E CB 0.200 29.864 29.700 -0.059 0.000 0.780 396 E HN 0.469 nan 8.360 nan 0.000 0.523 397 E N -0.230 119.974 120.200 0.008 0.000 2.065 397 E HA -0.083 4.269 4.350 0.003 0.000 0.191 397 E C 2.250 178.882 176.600 0.054 0.000 0.960 397 E CA 0.917 57.339 56.400 0.037 0.000 0.824 397 E CB 0.027 29.760 29.700 0.056 0.000 0.793 397 E HN 0.219 nan 8.360 nan 0.000 0.459 398 S N 1.040 116.782 115.700 0.070 0.000 2.383 398 S HA -0.141 4.330 4.470 0.003 0.000 0.229 398 S C 2.259 176.902 174.600 0.072 0.000 1.030 398 S CA 0.998 59.248 58.200 0.083 0.000 1.002 398 S CB -0.688 62.571 63.200 0.100 0.000 0.829 398 S HN 0.018 nan 8.310 nan 0.000 0.467 399 V N 2.514 122.439 119.914 0.018 0.000 2.332 399 V HA -0.217 3.905 4.120 0.003 0.000 0.248 399 V C 2.788 178.949 176.094 0.111 0.000 1.055 399 V CA 2.326 64.649 62.300 0.039 0.000 1.038 399 V CB -0.790 31.018 31.823 -0.026 0.000 0.651 399 V HN 0.599 nan 8.190 nan 0.000 0.450 400 K N -0.410 120.032 120.400 0.070 0.000 2.103 400 K HA -0.215 4.106 4.320 0.003 0.000 0.207 400 K C 2.039 178.688 176.600 0.081 0.000 1.048 400 K CA 1.679 58.006 56.287 0.066 0.000 0.930 400 K CB -0.222 32.302 32.500 0.040 0.000 0.716 400 K HN 0.369 nan 8.250 nan 0.000 0.444 401 L N 0.417 121.697 121.223 0.095 0.000 2.109 401 L HA -0.008 4.334 4.340 0.003 0.000 0.207 401 L C 1.839 178.772 176.870 0.105 0.000 1.086 401 L CA 1.432 56.324 54.840 0.086 0.000 0.760 401 L CB -0.700 41.412 42.059 0.089 0.000 0.910 401 L HN 0.229 nan 8.230 nan 0.000 0.437 402 F N 0.961 120.920 119.950 0.014 0.000 2.102 402 F HA -0.165 4.363 4.527 0.003 0.000 0.298 402 F C 2.361 178.172 175.800 0.019 0.000 1.105 402 F CA 1.609 59.619 58.000 0.017 0.000 1.239 402 F CB -0.210 38.799 39.000 0.015 0.000 0.991 402 F HN 0.049 nan 8.300 nan 0.000 0.474 403 R N 0.093 120.660 120.500 0.112 0.000 2.316 403 R HA 0.027 4.368 4.340 0.003 0.000 0.202 403 R C 2.319 178.586 176.300 -0.056 0.000 1.029 403 R CA 0.723 56.825 56.100 0.004 0.000 1.018 403 R CB -0.987 29.374 30.300 0.103 0.000 0.888 403 R HN 0.466 nan 8.270 nan 0.000 0.471 404 G N 1.356 110.130 108.800 -0.044 0.000 2.403 404 G HA2 -0.112 3.850 3.960 0.003 0.000 0.216 404 G HA3 -0.112 3.850 3.960 0.003 0.000 0.216 404 G C 0.664 175.521 174.900 -0.072 0.000 1.154 404 G CA 0.117 45.194 45.100 -0.038 0.000 0.784 404 G HN 0.207 nan 8.290 nan 0.000 0.538 405 V N 0.760 120.598 119.914 -0.126 0.000 2.546 405 V HA 0.411 4.533 4.120 0.003 0.000 0.284 405 V C -0.167 175.834 176.094 -0.154 0.000 1.050 405 V CA -1.171 61.050 62.300 -0.132 0.000 0.981 405 V CB 0.958 32.692 31.823 -0.147 0.000 0.990 405 V HN 0.274 nan 8.190 nan 0.000 0.474 406 K N 5.204 125.543 120.400 -0.101 0.000 2.395 406 K HA 0.172 4.493 4.320 0.003 0.000 0.283 406 K C -0.400 176.137 176.600 -0.105 0.000 1.068 406 K CA 0.093 56.327 56.287 -0.089 0.000 1.039 406 K CB 0.292 32.758 32.500 -0.057 0.000 0.924 406 K HN 0.548 nan 8.250 nan 0.000 0.468 407 K N 2.149 122.476 120.400 -0.121 0.000 2.087 407 K HA 0.250 4.571 4.320 0.003 0.000 0.255 407 K C 1.275 177.831 176.600 -0.073 0.000 0.988 407 K CA -0.302 55.920 56.287 -0.108 0.000 0.915 407 K CB 0.761 33.190 32.500 -0.119 0.000 1.043 407 K HN 0.390 nan 8.250 nan 0.000 0.457 408 M N 0.361 119.906 119.600 -0.091 0.000 2.254 408 M HA -0.035 4.447 4.480 0.003 0.000 0.265 408 M C 1.614 177.789 176.300 -0.208 0.000 1.066 408 M CA 1.679 56.900 55.300 -0.132 0.000 1.123 408 M CB -0.275 32.237 32.600 -0.147 0.000 1.388 408 M HN 0.908 nan 8.290 nan 0.000 0.425 409 G N -0.352 108.274 108.800 -0.289 0.000 2.459 409 G HA2 0.342 4.304 3.960 0.003 0.000 0.213 409 G HA3 0.342 4.304 3.960 0.003 0.000 0.213 409 G C 0.614 175.442 174.900 -0.121 0.000 1.155 409 G CA 0.682 45.475 45.100 -0.511 0.000 0.811 409 G HN 0.620 nan 8.290 nan 0.000 0.534 410 G N -0.044 108.777 108.800 0.035 0.000 2.402 410 G HA2 0.176 4.138 3.960 0.003 0.000 0.666 410 G HA3 0.176 4.138 3.960 0.003 0.000 0.666 410 G C 0.525 175.520 174.900 0.158 0.000 1.402 410 G CA 0.387 45.539 45.100 0.087 0.000 0.920 410 G HN 0.270 nan 8.290 nan 0.000 0.651 411 E N 0.819 121.084 120.200 0.108 0.000 2.108 411 E HA -0.245 4.107 4.350 0.003 0.000 0.203 411 E C 1.529 178.208 176.600 0.132 0.000 1.022 411 E CA 2.274 58.739 56.400 0.108 0.000 0.823 411 E CB -0.342 29.400 29.700 0.069 0.000 0.744 411 E HN 0.649 nan 8.360 nan 0.000 0.456 412 E N -0.039 120.238 120.200 0.127 0.000 2.122 412 E HA -0.011 4.341 4.350 0.003 0.000 0.190 412 E C 2.025 178.706 176.600 0.136 0.000 0.977 412 E CA 0.412 56.876 56.400 0.106 0.000 0.820 412 E CB -0.606 29.140 29.700 0.076 0.000 0.770 412 E HN 0.358 nan 8.360 nan 0.000 0.462 413 F N 2.425 122.412 119.950 0.062 0.000 2.069 413 F HA -0.259 4.269 4.527 0.003 0.000 0.298 413 F C 2.461 178.358 175.800 0.162 0.000 1.113 413 F CA 1.755 59.812 58.000 0.094 0.000 1.214 413 F CB -0.151 38.910 39.000 0.101 0.000 0.978 413 F HN -0.115 nan 8.300 nan 0.000 0.474 414 S N 0.446 116.424 115.700 0.462 0.000 2.374 414 S HA -0.248 4.224 4.470 0.003 0.000 0.227 414 S C 1.877 176.653 174.600 0.293 0.000 1.037 414 S CA 1.399 59.869 58.200 0.450 0.000 1.024 414 S CB -0.432 62.976 63.200 0.346 0.000 0.861 414 S HN 0.368 nan 8.310 nan 0.000 0.456 415 R N 0.780 121.373 120.500 0.154 0.000 2.191 415 R HA -0.238 4.104 4.340 0.003 0.000 0.248 415 R C 2.459 178.729 176.300 -0.049 0.000 1.127 415 R CA 2.124 58.256 56.100 0.054 0.000 0.943 415 R CB -0.457 29.848 30.300 0.009 0.000 0.891 415 R HN 0.386 nan 8.270 nan 0.000 0.439 416 R N -0.930 119.457 120.500 -0.188 0.000 2.154 416 R HA -0.207 4.135 4.340 0.003 0.000 0.248 416 R C 2.070 178.123 176.300 -0.411 0.000 1.155 416 R CA 1.926 57.802 56.100 -0.373 0.000 0.979 416 R CB -0.318 29.609 30.300 -0.621 0.000 0.869 416 R HN 0.437 nan 8.270 nan 0.000 0.452 417 Y N -0.093 120.150 120.300 -0.096 0.000 2.314 417 Y HA -0.034 4.518 4.550 0.003 0.000 0.294 417 Y C 2.204 177.922 175.900 -0.302 0.000 1.119 417 Y CA 0.404 58.441 58.100 -0.105 0.000 1.179 417 Y CB -0.093 38.407 38.460 0.067 0.000 1.025 417 Y HN 0.007 nan 8.280 nan 0.000 0.541 418 L N 0.187 121.295 121.223 -0.191 0.000 2.187 418 L HA -0.293 4.049 4.340 0.003 0.000 0.213 418 L C 1.800 178.499 176.870 -0.284 0.000 1.100 418 L CA 1.653 56.226 54.840 -0.446 0.000 0.765 418 L CB -0.163 41.814 42.059 -0.137 0.000 0.904 418 L HN 0.323 nan 8.230 nan 0.000 0.437 419 Q N -1.239 118.449 119.800 -0.187 0.000 2.331 419 Q HA -0.194 4.148 4.340 0.003 0.000 0.203 419 Q C 2.019 177.928 176.000 -0.151 0.000 0.944 419 Q CA 0.813 56.523 55.803 -0.154 0.000 0.892 419 Q CB 0.105 28.764 28.738 -0.133 0.000 0.983 419 Q HN 0.483 nan 8.270 nan 0.000 0.482 420 Q N 1.065 120.770 119.800 -0.158 0.000 2.079 420 Q HA -0.173 4.169 4.340 0.003 0.000 0.200 420 Q C 1.832 177.760 176.000 -0.120 0.000 0.974 420 Q CA 1.067 56.803 55.803 -0.111 0.000 0.840 420 Q CB -0.121 28.595 28.738 -0.038 0.000 0.898 420 Q HN 0.336 nan 8.270 nan 0.000 0.430 421 L N 0.625 121.732 121.223 -0.193 0.000 1.988 421 L HA -0.106 4.235 4.340 0.003 0.000 0.207 421 L C 1.799 178.556 176.870 -0.188 0.000 1.071 421 L CA 2.061 56.772 54.840 -0.216 0.000 0.744 421 L CB -1.006 40.834 42.059 -0.366 0.000 0.893 421 L HN 0.299 nan 8.230 nan 0.000 0.433 422 E N -0.538 119.545 120.200 -0.195 0.000 2.086 422 E HA -0.315 4.037 4.350 0.003 0.000 0.205 422 E C 2.225 178.761 176.600 -0.108 0.000 1.027 422 E CA 1.824 58.132 56.400 -0.154 0.000 0.830 422 E CB -0.425 29.197 29.700 -0.131 0.000 0.751 422 E HN 0.614 nan 8.360 nan 0.000 0.456 423 S N 0.482 116.125 115.700 -0.094 0.000 2.365 423 S HA -0.240 4.232 4.470 0.003 0.000 0.221 423 S C 1.837 176.405 174.600 -0.053 0.000 1.037 423 S CA 1.629 59.791 58.200 -0.063 0.000 1.060 423 S CB -0.209 62.952 63.200 -0.066 0.000 0.974 423 S HN 0.237 nan 8.310 nan 0.000 0.427 424 E N -0.051 120.110 120.200 -0.065 0.000 2.267 424 E HA -0.086 4.266 4.350 0.003 0.000 0.197 424 E C 1.915 178.492 176.600 -0.039 0.000 0.998 424 E CA 0.979 57.352 56.400 -0.046 0.000 0.830 424 E CB -0.130 29.544 29.700 -0.043 0.000 0.751 424 E HN 0.573 nan 8.360 nan 0.000 0.491 425 I N 0.713 121.233 120.570 -0.084 0.000 2.429 425 I HA -0.134 4.038 4.170 0.003 0.000 0.247 425 I C 0.966 177.104 176.117 0.035 0.000 1.099 425 I CA 0.496 61.727 61.300 -0.114 0.000 1.422 425 I CB 0.105 37.842 38.000 -0.438 0.000 1.112 425 I HN -0.109 nan 8.210 nan 0.000 0.430 426 D N 1.351 121.777 120.400 0.042 0.000 2.368 426 D HA -0.091 4.550 4.640 0.003 0.000 0.250 426 D C 1.126 177.482 176.300 0.095 0.000 1.142 426 D CA 0.749 54.829 54.000 0.134 0.000 0.925 426 D CB -0.054 40.804 40.800 0.096 0.000 0.896 426 D HN 0.472 nan 8.370 nan 0.000 0.525 427 E N -1.141 119.093 120.200 0.057 0.000 2.568 427 E HA 0.181 4.532 4.350 0.003 0.000 0.220 427 E C 1.602 178.198 176.600 -0.007 0.000 0.869 427 E CA -0.113 56.294 56.400 0.011 0.000 1.268 427 E CB 0.683 30.377 29.700 -0.009 0.000 1.252 427 E HN 0.140 nan 8.360 nan 0.000 0.606 428 L N 0.649 121.894 121.223 0.037 0.000 2.558 428 L HA 0.063 4.405 4.340 0.003 0.000 0.225 428 L C 1.521 178.433 176.870 0.071 0.000 1.128 428 L CA 0.674 55.508 54.840 -0.010 0.000 0.868 428 L CB 0.115 42.236 42.059 0.103 0.000 1.006 428 L HN 0.235 nan 8.230 nan 0.000 0.454 429 Y N -0.669 119.625 120.300 -0.009 0.000 2.457 429 Y HA 0.154 4.706 4.550 0.003 0.000 0.263 429 Y C 1.812 177.651 175.900 -0.103 0.000 1.164 429 Y CA 0.299 58.342 58.100 -0.096 0.000 1.274 429 Y CB 0.405 38.607 38.460 -0.430 0.000 1.097 429 Y HN 0.071 nan 8.280 nan 0.000 0.523 430 I N -0.372 120.093 120.570 -0.176 0.000 3.939 430 I HA -0.079 4.092 4.170 0.003 0.000 0.313 430 I C 2.125 178.158 176.117 -0.140 0.000 1.274 430 I CA 0.298 61.465 61.300 -0.222 0.000 1.301 430 I CB 0.030 37.948 38.000 -0.135 0.000 1.105 430 I HN 0.195 nan 8.210 nan 0.000 0.427 431 Q N 1.096 120.843 119.800 -0.089 0.000 2.245 431 Q HA -0.099 4.242 4.340 0.003 0.000 0.201 431 Q C 1.254 177.390 176.000 0.227 0.000 0.955 431 Q CA 1.279 57.080 55.803 -0.003 0.000 0.870 431 Q CB 0.209 28.897 28.738 -0.084 0.000 0.945 431 Q HN 0.587 nan 8.270 nan 0.000 0.461 432 Y N 0.309 120.623 120.300 0.023 0.000 2.532 432 Y HA 0.123 4.675 4.550 0.003 0.000 0.283 432 Y C 1.596 177.441 175.900 -0.090 0.000 1.181 432 Y CA -0.482 57.630 58.100 0.022 0.000 1.256 432 Y CB 0.511 38.991 38.460 0.033 0.000 1.112 432 Y HN 0.248 nan 8.280 nan 0.000 0.521 433 I N -4.037 116.503 120.570 -0.049 0.000 4.139 433 I HA 0.108 4.280 4.170 0.003 0.000 0.320 433 I C 1.340 177.350 176.117 -0.178 0.000 1.290 433 I CA 0.149 61.340 61.300 -0.182 0.000 1.253 433 I CB 0.088 37.880 38.000 -0.347 0.000 1.122 433 I HN -0.172 nan 8.210 nan 0.000 0.421 434 K N 0.716 121.014 120.400 -0.170 0.000 2.262 434 K HA 0.089 4.411 4.320 0.003 0.000 0.200 434 K C 1.117 177.541 176.600 -0.294 0.000 1.049 434 K CA 0.915 57.056 56.287 -0.245 0.000 0.979 434 K CB -0.171 32.158 32.500 -0.286 0.000 0.773 434 K HN 0.416 nan 8.250 nan 0.000 0.474 435 H N -0.087 118.947 119.070 -0.061 0.000 2.533 435 H HA 0.061 4.619 4.556 0.003 0.000 0.271 435 H C 1.473 176.710 175.328 -0.150 0.000 1.000 435 H CA 0.006 56.014 56.048 -0.066 0.000 1.149 435 H CB 0.164 29.935 29.762 0.014 0.000 1.375 435 H HN 0.158 nan 8.280 nan 0.000 0.582 436 N N 0.486 119.099 118.700 -0.144 0.000 2.178 436 N HA -0.135 4.606 4.740 0.003 0.000 0.189 436 N C 1.350 176.485 175.510 -0.625 0.000 1.048 436 N CA 1.571 54.426 53.050 -0.324 0.000 0.855 436 N CB -0.007 38.288 38.487 -0.319 0.000 1.028 436 N HN 0.245 nan 8.380 nan 0.000 0.441 437 D N 0.459 120.470 120.400 -0.649 0.000 2.137 437 D HA -0.119 4.523 4.640 0.003 0.000 0.193 437 D C 0.699 176.811 176.300 -0.314 0.000 0.993 437 D CA 1.008 54.605 54.000 -0.672 0.000 0.846 437 D CB -0.880 39.748 40.800 -0.287 0.000 0.990 437 D HN 0.194 nan 8.370 nan 0.000 0.448 438 S N 0.000 115.598 115.700 -0.171 0.000 2.498 438 S HA 0.000 4.472 4.470 0.003 0.000 0.327 438 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 438 S CB 0.000 63.161 63.200 -0.064 0.000 0.593 438 S HN 0.000 nan 8.310 nan 0.000 0.517