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 1b37_1_A DATA FIRST_RESID 5 DATA SEQUENCE PRVIVVGAGM SGISAAKRLS EAGITDLLIL EATDHIGGRM HKTNFAGINV DATA SEQUENCE ELGANWVEGV NGGKMNPIWP IVNSTLKLRN FRSDFDYLAQ NVYKEDGGVY DATA SEQUENCE DEDYVQKRIE LADSVEEMGE KLSATLHASG RDDMSILAMQ RLNEHQPNGP DATA SEQUENCE ATPVDMVVDY YKFDYEFAEP PRVTSLQNTV PLATFSDFGD DVYFVADQRG DATA SEQUENCE YEAVVYYLAG QYLKTDDKSG KIVDPRLQLN KVVREIKYSP GGVTVKTEDN DATA SEQUENCE SVYSADYVMV SASLGVLQSD LIQFKPKLPT WKVRAIYQFD MAVYTKIFLK DATA SEQUENCE FPRKFWPEGK GREFFLYASS RRGYYGVWQE FEKQYPDANV LLVTVTDEES DATA SEQUENCE RRIEQQSDEQ TKAEIMQVLR KMFPGKDVPD ATDILVPRWW SDRFYKGTFS DATA SEQUENCE NWPVGVNRYE YDQLRAPVGR VYFTGEHTSE HYNGYVHGAY LSGIDSAEIL DATA SEQUENCE INcAQKKMc 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.343 177.300 0.072 0.000 1.155 5 P CA 0.000 63.153 63.100 0.088 0.000 0.800 5 P CB 0.000 31.815 31.700 0.191 0.000 0.726 6 R N 0.685 121.232 120.500 0.078 0.000 2.349 6 R HA 0.649 4.988 4.340 -0.000 0.000 0.299 6 R C -1.047 175.304 176.300 0.085 0.000 1.027 6 R CA -0.438 55.694 56.100 0.054 0.000 0.958 6 R CB 0.937 31.259 30.300 0.038 0.000 1.047 6 R HN 0.259 nan 8.270 nan 0.000 0.468 7 V N 6.384 126.325 119.914 0.046 0.000 2.588 7 V HA 0.404 4.524 4.120 -0.000 0.000 0.304 7 V C -0.141 175.952 176.094 -0.003 0.000 1.042 7 V CA -0.763 61.563 62.300 0.044 0.000 0.877 7 V CB 1.913 33.728 31.823 -0.013 0.000 0.996 7 V HN 0.726 nan 8.190 nan 0.000 0.425 8 I N 4.179 124.746 120.570 -0.005 0.000 2.359 8 I HA 0.472 4.642 4.170 -0.000 0.000 0.294 8 I C -0.557 175.525 176.117 -0.058 0.000 0.987 8 I CA -0.728 60.540 61.300 -0.054 0.000 1.225 8 I CB 1.933 39.896 38.000 -0.063 0.000 1.366 8 I HN 0.280 nan 8.210 nan 0.000 0.466 9 V N 7.153 127.021 119.914 -0.077 0.000 2.384 9 V HA 0.270 4.390 4.120 -0.000 0.000 0.287 9 V C -0.025 176.018 176.094 -0.085 0.000 1.020 9 V CA -0.720 61.538 62.300 -0.071 0.000 0.850 9 V CB 1.759 33.547 31.823 -0.059 0.000 0.987 9 V HN 0.367 nan 8.190 nan 0.000 0.436 10 V N 4.552 124.421 119.914 -0.075 0.000 2.368 10 V HA 0.816 4.936 4.120 -0.000 0.000 0.266 10 V C 0.696 176.748 176.094 -0.070 0.000 1.045 10 V CA 0.453 62.702 62.300 -0.084 0.000 0.899 10 V CB 0.449 32.230 31.823 -0.070 0.000 1.006 10 V HN 1.295 nan 8.190 nan 0.000 0.470 11 G N 4.185 112.926 108.800 -0.099 0.000 3.067 11 G HA2 0.287 4.246 3.960 -0.000 0.000 0.686 11 G HA3 0.287 4.246 3.960 -0.000 0.000 0.686 11 G C -0.193 174.666 174.900 -0.068 0.000 1.119 11 G CA -0.308 44.737 45.100 -0.093 0.000 0.790 11 G HN 1.498 nan 8.290 nan 0.000 0.605 12 A N 1.601 124.373 122.820 -0.081 0.000 2.965 12 A HA 0.787 5.107 4.320 -0.000 0.000 0.304 12 A C 1.304 178.868 177.584 -0.033 0.000 1.214 12 A CA 1.093 53.092 52.037 -0.064 0.000 0.977 12 A CB -0.213 18.726 19.000 -0.101 0.000 1.127 12 A HN 2.136 nan 8.150 nan 0.000 0.572 13 G N -1.281 107.527 108.800 0.013 0.000 2.525 13 G HA2 0.377 4.337 3.960 -0.000 0.000 0.287 13 G HA3 0.377 4.337 3.960 -0.000 0.000 0.287 13 G C 0.873 175.803 174.900 0.051 0.000 1.350 13 G CA 0.092 45.229 45.100 0.061 0.000 1.039 13 G HN 0.300 nan 8.290 nan 0.000 0.513 14 M N 0.574 120.214 119.600 0.067 0.000 2.108 14 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 14 M C 2.614 178.963 176.300 0.082 0.000 1.066 14 M CA 2.780 58.130 55.300 0.083 0.000 1.107 14 M CB -0.579 32.074 32.600 0.089 0.000 1.356 14 M HN 0.544 nan 8.290 nan 0.000 0.406 15 S N -1.046 114.691 115.700 0.062 0.000 2.406 15 S HA 0.059 4.529 4.470 -0.000 0.000 0.228 15 S C 2.161 176.762 174.600 0.002 0.000 1.020 15 S CA 0.806 59.021 58.200 0.025 0.000 0.965 15 S CB -1.620 61.590 63.200 0.017 0.000 0.798 15 S HN 0.597 nan 8.310 nan 0.000 0.488 16 G N 2.183 110.992 108.800 0.015 0.000 2.402 16 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.216 16 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.216 16 G C 1.373 176.281 174.900 0.013 0.000 1.162 16 G CA 0.851 45.950 45.100 -0.002 0.000 0.777 16 G HN 0.460 nan 8.290 nan 0.000 0.539 17 I N 1.251 121.847 120.570 0.044 0.000 2.353 17 I HA -0.081 4.089 4.170 -0.000 0.000 0.248 17 I C 2.883 179.060 176.117 0.100 0.000 1.119 17 I CA 1.352 62.721 61.300 0.116 0.000 1.417 17 I CB -0.813 37.244 38.000 0.095 0.000 1.078 17 I HN 0.263 nan 8.210 nan 0.000 0.421 18 S N 0.824 116.546 115.700 0.036 0.000 2.368 18 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 18 S C 2.238 176.746 174.600 -0.153 0.000 1.029 18 S CA 1.406 59.574 58.200 -0.055 0.000 0.988 18 S CB -0.040 63.087 63.200 -0.121 0.000 0.838 18 S HN 0.447 nan 8.310 nan 0.000 0.462 19 A N 1.420 124.165 122.820 -0.125 0.000 1.873 19 A HA 0.273 4.593 4.320 -0.000 0.000 0.215 19 A C 2.494 179.962 177.584 -0.194 0.000 1.186 19 A CA 1.740 53.684 52.037 -0.155 0.000 0.616 19 A CB -1.455 17.476 19.000 -0.116 0.000 0.823 19 A HN 0.767 nan 8.150 nan 0.000 0.442 20 A N -0.054 122.670 122.820 -0.161 0.000 1.940 20 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 20 A C 2.132 179.363 177.584 -0.587 0.000 1.176 20 A CA 2.136 54.044 52.037 -0.215 0.000 0.631 20 A CB -0.485 18.523 19.000 0.013 0.000 0.814 20 A HN 0.586 nan 8.150 nan 0.000 0.446 21 K N -0.682 119.260 120.400 -0.763 0.000 2.057 21 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 21 K C 2.242 178.527 176.600 -0.526 0.000 1.049 21 K CA 1.664 57.314 56.287 -1.061 0.000 0.931 21 K CB -0.135 32.054 32.500 -0.518 0.000 0.714 21 K HN 0.287 nan 8.250 nan 0.000 0.440 22 R N 0.456 120.751 120.500 -0.342 0.000 2.115 22 R HA -0.041 4.299 4.340 -0.000 0.000 0.230 22 R C 1.934 178.101 176.300 -0.223 0.000 1.111 22 R CA 0.956 56.913 56.100 -0.239 0.000 0.976 22 R CB -0.478 29.699 30.300 -0.204 0.000 0.870 22 R HN 0.184 nan 8.270 nan 0.000 0.445 23 L N 0.055 121.129 121.223 -0.248 0.000 2.027 23 L HA -0.007 4.333 4.340 -0.000 0.000 0.206 23 L C 2.333 179.091 176.870 -0.188 0.000 1.074 23 L CA 2.106 56.821 54.840 -0.208 0.000 0.745 23 L CB -1.361 40.577 42.059 -0.202 0.000 0.898 23 L HN 0.297 nan 8.230 nan 0.000 0.433 24 S N -0.590 114.964 115.700 -0.244 0.000 2.370 24 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 24 S C 1.829 176.346 174.600 -0.139 0.000 1.033 24 S CA 1.535 59.626 58.200 -0.183 0.000 1.011 24 S CB -0.133 62.904 63.200 -0.272 0.000 0.852 24 S HN 0.534 nan 8.310 nan 0.000 0.457 25 E N 0.509 120.609 120.200 -0.166 0.000 2.265 25 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 25 E C 1.845 178.392 176.600 -0.088 0.000 0.996 25 E CA 0.932 57.266 56.400 -0.110 0.000 0.832 25 E CB -0.198 29.435 29.700 -0.111 0.000 0.756 25 E HN 0.628 nan 8.360 nan 0.000 0.491 26 A N -0.033 122.725 122.820 -0.103 0.000 2.307 26 A HA 0.340 4.660 4.320 -0.000 0.000 0.218 26 A C 1.612 179.152 177.584 -0.072 0.000 1.228 26 A CA 0.653 52.638 52.037 -0.086 0.000 0.857 26 A CB -0.090 18.848 19.000 -0.104 0.000 0.897 26 A HN 0.307 nan 8.150 nan 0.000 0.495 27 G N -0.736 108.023 108.800 -0.069 0.000 2.175 27 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 27 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 27 G C 0.114 174.984 174.900 -0.051 0.000 0.982 27 G CA 0.139 45.209 45.100 -0.050 0.000 0.641 27 G HN 0.492 nan 8.290 nan 0.000 0.527 28 I N 2.771 123.298 120.570 -0.072 0.000 2.269 28 I HA 0.308 4.478 4.170 -0.000 0.000 0.293 28 I C 1.575 177.657 176.117 -0.057 0.000 1.106 28 I CA 0.538 61.799 61.300 -0.065 0.000 1.248 28 I CB 0.946 38.890 38.000 -0.094 0.000 1.444 28 I HN 0.237 nan 8.210 nan 0.000 0.497 29 T N -0.942 113.595 114.554 -0.029 0.000 3.044 29 T HA 0.051 4.401 4.350 -0.000 0.000 0.260 29 T C 0.644 175.346 174.700 0.004 0.000 1.019 29 T CA -0.270 61.825 62.100 -0.008 0.000 0.921 29 T CB -0.043 68.828 68.868 0.005 0.000 1.053 29 T HN 0.346 nan 8.240 nan 0.000 0.533 30 D N 1.963 122.362 120.400 -0.001 0.000 2.608 30 D HA 0.301 4.941 4.640 -0.000 0.000 0.224 30 D C -0.300 176.001 176.300 0.002 0.000 1.123 30 D CA -0.305 53.698 54.000 0.006 0.000 1.030 30 D CB -0.672 40.134 40.800 0.010 0.000 1.093 30 D HN 0.469 nan 8.370 nan 0.000 0.497 31 L N 1.714 122.938 121.223 0.002 0.000 2.313 31 L HA 0.593 4.933 4.340 -0.000 0.000 0.268 31 L C -0.592 176.266 176.870 -0.020 0.000 1.010 31 L CA -1.351 53.484 54.840 -0.008 0.000 0.814 31 L CB 1.847 43.910 42.059 0.007 0.000 1.304 31 L HN 0.105 nan 8.230 nan 0.000 0.441 32 L N 2.476 123.669 121.223 -0.050 0.000 2.491 32 L HA 0.531 4.871 4.340 -0.000 0.000 0.267 32 L C -1.194 175.601 176.870 -0.124 0.000 0.971 32 L CA 0.055 54.834 54.840 -0.101 0.000 0.857 32 L CB 1.427 43.395 42.059 -0.151 0.000 1.226 32 L HN 0.359 nan 8.230 nan 0.000 0.408 33 I N 6.199 126.702 120.570 -0.112 0.000 2.312 33 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 33 I C -0.647 175.376 176.117 -0.157 0.000 1.008 33 I CA -0.389 60.846 61.300 -0.110 0.000 1.226 33 I CB 1.097 39.057 38.000 -0.066 0.000 1.371 33 I HN 0.460 nan 8.210 nan 0.000 0.468 34 L N 6.422 127.536 121.223 -0.181 0.000 2.276 34 L HA 0.446 4.786 4.340 -0.000 0.000 0.286 34 L C -0.232 176.529 176.870 -0.183 0.000 1.024 34 L CA -0.475 54.241 54.840 -0.207 0.000 0.826 34 L CB 1.341 43.248 42.059 -0.253 0.000 1.211 34 L HN 0.521 nan 8.230 nan 0.000 0.422 35 E N 2.321 122.408 120.200 -0.189 0.000 2.171 35 E HA 0.516 4.866 4.350 -0.000 0.000 0.271 35 E C 0.316 176.735 176.600 -0.301 0.000 0.916 35 E CA -0.285 55.975 56.400 -0.233 0.000 0.774 35 E CB 2.089 31.665 29.700 -0.206 0.000 1.128 35 E HN 0.549 nan 8.360 nan 0.000 0.403 36 A N 3.473 126.020 122.820 -0.455 0.000 1.898 36 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 36 A C 1.342 178.559 177.584 -0.612 0.000 1.181 36 A CA 1.766 53.390 52.037 -0.689 0.000 0.620 36 A CB -1.054 17.088 19.000 -1.430 0.000 0.819 36 A HN 0.743 nan 8.150 nan 0.000 0.442 37 T N -1.754 112.476 114.554 -0.541 0.000 2.814 37 T HA 0.331 4.681 4.350 -0.000 0.000 0.284 37 T C 0.360 174.932 174.700 -0.213 0.000 0.998 37 T CA 0.249 62.156 62.100 -0.321 0.000 0.935 37 T CB 0.665 69.292 68.868 -0.401 0.000 1.167 37 T HN 0.333 nan 8.240 nan 0.000 0.545 38 D N -0.711 119.661 120.400 -0.047 0.000 2.336 38 D HA 0.079 4.719 4.640 -0.000 0.000 0.228 38 D C 0.574 176.950 176.300 0.126 0.000 1.120 38 D CA -0.283 53.746 54.000 0.048 0.000 0.839 38 D CB -0.633 40.241 40.800 0.124 0.000 0.932 38 D HN 0.851 nan 8.370 nan 0.000 0.509 39 H N -1.545 117.539 119.070 0.023 0.000 2.981 39 H HA 0.393 4.949 4.556 -0.000 0.000 0.327 39 H C -0.365 174.968 175.328 0.009 0.000 1.342 39 H CA -1.152 54.934 56.048 0.063 0.000 1.123 39 H CB 0.586 30.433 29.762 0.142 0.000 1.851 39 H HN 0.008 nan 8.280 nan 0.000 0.531 40 I N -2.432 118.182 120.570 0.072 0.000 3.062 40 I HA 0.678 4.848 4.170 -0.000 0.000 0.318 40 I C 1.107 177.266 176.117 0.071 0.000 1.026 40 I CA -0.007 61.246 61.300 -0.079 0.000 1.096 40 I CB 1.409 39.261 38.000 -0.247 0.000 1.348 40 I HN 0.943 nan 8.210 nan 0.000 0.543 41 G N 0.560 109.374 108.800 0.022 0.000 2.284 41 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.216 41 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.216 41 G C 1.012 176.023 174.900 0.186 0.000 1.009 41 G CA 0.203 45.377 45.100 0.124 0.000 0.625 41 G HN 2.018 nan 8.290 nan 0.000 0.501 42 G N 0.674 109.613 108.800 0.231 0.000 2.665 42 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.326 42 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.326 42 G C 1.006 176.085 174.900 0.299 0.000 1.231 42 G CA 1.631 46.942 45.100 0.351 0.000 0.992 42 G HN 1.218 nan 8.290 nan 0.000 0.549 43 R N 0.383 120.987 120.500 0.174 0.000 2.339 43 R HA 0.210 4.550 4.340 -0.000 0.000 0.199 43 R C 0.870 177.180 176.300 0.016 0.000 1.018 43 R CA 0.525 56.577 56.100 -0.080 0.000 1.036 43 R CB -0.130 30.031 30.300 -0.232 0.000 0.899 43 R HN 0.425 nan 8.270 nan 0.000 0.473 44 M N 0.380 120.050 119.600 0.117 0.000 2.055 44 M HA 0.194 4.674 4.480 -0.000 0.000 0.346 44 M C -1.042 175.446 176.300 0.313 0.000 1.074 44 M CA -0.331 55.028 55.300 0.097 0.000 1.009 44 M CB 1.309 33.876 32.600 -0.055 0.000 1.423 44 M HN -0.066 nan 8.290 nan 0.000 0.410 45 H N 2.859 122.050 119.070 0.202 0.000 3.137 45 H HA 0.342 4.898 4.556 -0.000 0.000 0.336 45 H C -1.516 173.906 175.328 0.156 0.000 1.055 45 H CA -0.952 55.212 56.048 0.194 0.000 1.349 45 H CB 1.407 31.324 29.762 0.259 0.000 1.939 45 H HN 0.614 nan 8.280 nan 0.000 0.487 46 K N 2.740 122.897 120.400 -0.405 0.000 2.132 46 K HA 0.721 5.041 4.320 -0.000 0.000 0.241 46 K C -0.858 175.489 176.600 -0.422 0.000 1.000 46 K CA -0.734 55.382 56.287 -0.286 0.000 0.911 46 K CB 2.208 34.613 32.500 -0.158 0.000 1.093 46 K HN 0.447 nan 8.250 nan 0.000 0.460 47 T N -0.261 114.141 114.554 -0.253 0.000 2.853 47 T HA 0.161 4.511 4.350 -0.000 0.000 0.311 47 T C -1.648 172.959 174.700 -0.155 0.000 1.307 47 T CA -0.898 61.082 62.100 -0.201 0.000 1.019 47 T CB 1.305 70.086 68.868 -0.145 0.000 1.264 47 T HN 0.751 nan 8.240 nan 0.000 0.497 48 N N 2.600 121.239 118.700 -0.102 0.000 2.458 48 N HA 0.370 5.110 4.740 -0.000 0.000 0.270 48 N C -1.505 173.996 175.510 -0.016 0.000 1.102 48 N CA 0.031 53.031 53.050 -0.082 0.000 0.967 48 N CB 0.484 38.930 38.487 -0.069 0.000 1.078 48 N HN 0.496 nan 8.380 nan 0.000 0.471 49 F N 3.130 122.938 119.950 -0.238 0.000 2.573 49 F HA 0.470 4.997 4.527 -0.000 0.000 0.316 49 F C 0.084 175.772 175.800 -0.187 0.000 1.148 49 F CA -0.184 57.686 58.000 -0.217 0.000 0.940 49 F CB 1.009 39.813 39.000 -0.325 0.000 1.214 49 F HN 0.661 nan 8.300 nan 0.000 0.448 50 A N 3.748 126.127 122.820 -0.735 0.000 2.869 50 A HA 0.162 4.482 4.320 -0.000 0.000 0.280 50 A C 1.560 178.979 177.584 -0.276 0.000 1.458 50 A CA 1.377 53.075 52.037 -0.564 0.000 0.776 50 A CB -2.272 16.371 19.000 -0.595 0.000 1.028 50 A HN 2.778 nan 8.150 nan 0.000 0.547 51 G N -1.812 106.862 108.800 -0.209 0.000 2.203 51 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.263 51 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.263 51 G C 0.336 175.163 174.900 -0.122 0.000 1.012 51 G CA 1.105 46.126 45.100 -0.133 0.000 0.749 51 G HN 2.614 nan 8.290 nan 0.000 0.512 52 I N -3.987 116.488 120.570 -0.158 0.000 2.994 52 I HA 0.662 4.832 4.170 -0.000 0.000 0.306 52 I C -1.121 174.875 176.117 -0.201 0.000 1.195 52 I CA -1.569 59.625 61.300 -0.177 0.000 1.001 52 I CB 1.941 39.777 38.000 -0.273 0.000 1.244 52 I HN -0.149 nan 8.210 nan 0.000 0.437 53 N N 3.857 122.449 118.700 -0.179 0.000 2.434 53 N HA 0.543 5.283 4.740 -0.000 0.000 0.272 53 N C -0.480 174.880 175.510 -0.250 0.000 1.040 53 N CA -0.224 52.722 53.050 -0.173 0.000 0.956 53 N CB 1.869 40.297 38.487 -0.100 0.000 1.108 53 N HN 0.586 nan 8.380 nan 0.000 0.481 54 V N -0.718 119.001 119.914 -0.324 0.000 3.046 54 V HA 0.573 4.693 4.120 -0.000 0.000 0.316 54 V C -0.013 175.948 176.094 -0.221 0.000 1.104 54 V CA -0.991 61.069 62.300 -0.400 0.000 1.006 54 V CB 2.250 33.484 31.823 -0.982 0.000 1.058 54 V HN 0.319 nan 8.190 nan 0.000 0.440 55 E N 1.955 122.135 120.200 -0.032 0.000 2.180 55 E HA 0.358 4.708 4.350 -0.000 0.000 0.283 55 E C 0.534 177.293 176.600 0.264 0.000 1.061 55 E CA -0.076 56.392 56.400 0.114 0.000 0.861 55 E CB 1.713 31.504 29.700 0.151 0.000 1.056 55 E HN 0.702 nan 8.360 nan 0.000 0.407 56 L N 1.525 122.918 121.223 0.284 0.000 2.240 56 L HA 0.022 4.361 4.340 -0.000 0.000 0.211 56 L C 1.479 178.794 176.870 0.742 0.000 1.106 56 L CA 1.024 56.157 54.840 0.488 0.000 0.793 56 L CB -0.039 42.270 42.059 0.416 0.000 0.927 56 L HN 0.489 nan 8.230 nan 0.000 0.446 57 G N -0.874 108.262 108.800 0.559 0.000 3.310 57 G HA2 0.563 4.523 3.960 -0.000 0.000 0.176 57 G HA3 0.563 4.523 3.960 -0.000 0.000 0.176 57 G C -0.339 174.679 174.900 0.196 0.000 1.307 57 G CA 0.140 45.387 45.100 0.245 0.000 0.935 57 G HN 0.170 nan 8.290 nan 0.000 0.628 58 A N -0.765 122.110 122.820 0.093 0.000 2.520 58 A HA 0.368 4.688 4.320 -0.000 0.000 0.235 58 A C 0.605 178.387 177.584 0.330 0.000 1.065 58 A CA 0.976 53.109 52.037 0.160 0.000 0.764 58 A CB 0.059 19.061 19.000 0.004 0.000 1.002 58 A HN 0.737 nan 8.150 nan 0.000 0.502 59 N N -0.670 118.227 118.700 0.328 0.000 2.028 59 N HA 0.124 4.864 4.740 -0.000 0.000 0.230 59 N C -0.736 174.569 175.510 -0.341 0.000 1.354 59 N CA -0.264 52.723 53.050 -0.106 0.000 0.855 59 N CB 0.376 38.569 38.487 -0.491 0.000 1.111 59 N HN 0.753 nan 8.380 nan 0.000 0.480 60 W N 1.501 122.868 121.300 0.110 0.000 2.781 60 W HA 0.538 5.197 4.660 -0.000 0.000 0.345 60 W C -0.747 175.897 176.519 0.209 0.000 1.085 60 W CA -0.568 56.839 57.345 0.104 0.000 1.198 60 W CB 1.453 31.037 29.460 0.207 0.000 1.423 60 W HN -0.416 nan 8.180 nan 0.000 0.532 61 V N 2.503 122.655 119.914 0.397 0.000 2.364 61 V HA 0.160 4.280 4.120 -0.000 0.000 0.272 61 V C -0.006 176.286 176.094 0.330 0.000 1.036 61 V CA -0.444 62.076 62.300 0.367 0.000 0.880 61 V CB 0.983 32.981 31.823 0.292 0.000 0.991 61 V HN 0.367 nan 8.190 nan 0.000 0.460 62 E N 3.373 123.746 120.200 0.289 0.000 2.166 62 E HA 0.626 4.976 4.350 -0.000 0.000 0.275 62 E C 0.330 176.884 176.600 -0.077 0.000 0.941 62 E CA -0.385 56.123 56.400 0.179 0.000 0.784 62 E CB 1.988 31.787 29.700 0.165 0.000 1.115 62 E HN 0.977 nan 8.360 nan 0.000 0.399 63 G N 1.300 110.120 108.800 0.033 0.000 2.860 63 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.547 63 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.547 63 G C -0.741 174.120 174.900 -0.065 0.000 1.103 63 G CA -0.623 44.468 45.100 -0.014 0.000 1.126 63 G HN 0.342 nan 8.290 nan 0.000 0.490 64 V N 2.544 122.444 119.914 -0.023 0.000 3.012 64 V HA 0.747 4.867 4.120 -0.000 0.000 0.307 64 V C 0.556 176.624 176.094 -0.044 0.000 1.166 64 V CA -0.366 61.819 62.300 -0.192 0.000 0.974 64 V CB 2.060 33.574 31.823 -0.514 0.000 1.040 64 V HN 1.053 nan 8.190 nan 0.000 0.428 65 N N 0.543 119.204 118.700 -0.066 0.000 2.967 65 N HA -0.123 4.617 4.740 -0.000 0.000 0.241 65 N C 0.284 175.818 175.510 0.040 0.000 0.983 65 N CA 1.232 54.290 53.050 0.014 0.000 0.918 65 N CB -0.995 37.523 38.487 0.052 0.000 1.109 65 N HN 1.104 nan 8.380 nan 0.000 0.567 66 G N -0.821 108.009 108.800 0.049 0.000 2.568 66 G HA2 0.553 4.513 3.960 -0.000 0.000 0.293 66 G HA3 0.553 4.513 3.960 -0.000 0.000 0.293 66 G C 1.148 176.087 174.900 0.065 0.000 1.347 66 G CA 0.072 45.209 45.100 0.062 0.000 1.039 66 G HN 0.122 nan 8.290 nan 0.000 0.523 67 G N -1.247 107.586 108.800 0.055 0.000 2.448 67 G HA2 0.032 3.992 3.960 -0.000 0.000 0.219 67 G HA3 0.032 3.992 3.960 -0.000 0.000 0.219 67 G C 0.771 175.719 174.900 0.079 0.000 1.127 67 G CA 0.651 45.781 45.100 0.050 0.000 0.766 67 G HN 0.441 nan 8.290 nan 0.000 0.552 68 K N -0.812 119.670 120.400 0.138 0.000 2.385 68 K HA 0.499 4.819 4.320 -0.000 0.000 0.248 68 K C -1.195 175.567 176.600 0.270 0.000 0.955 68 K CA -1.088 55.328 56.287 0.215 0.000 0.816 68 K CB 2.220 34.899 32.500 0.297 0.000 1.250 68 K HN 0.039 nan 8.250 nan 0.000 0.434 69 M N 2.970 122.655 119.600 0.142 0.000 2.120 69 M HA 0.137 4.617 4.480 -0.000 0.000 0.354 69 M C -0.386 175.701 176.300 -0.355 0.000 1.287 69 M CA -0.263 55.024 55.300 -0.022 0.000 1.103 69 M CB 0.285 32.884 32.600 -0.001 0.000 1.623 69 M HN 0.372 nan 8.290 nan 0.000 0.471 70 N N 7.313 125.604 118.700 -0.681 0.000 2.452 70 N HA 0.140 4.880 4.740 -0.000 0.000 0.266 70 N C -1.971 173.199 175.510 -0.568 0.000 1.175 70 N CA -1.474 50.797 53.050 -1.299 0.000 0.945 70 N CB 0.995 38.845 38.487 -1.062 0.000 1.063 70 N HN 0.476 nan 8.380 nan 0.000 0.472 71 P HA -0.150 nan 4.420 nan 0.000 0.220 71 P C 1.265 178.380 177.300 -0.309 0.000 1.144 71 P CA 0.897 63.830 63.100 -0.279 0.000 0.800 71 P CB 0.403 32.001 31.700 -0.170 0.000 0.772 72 I N -2.180 118.227 120.570 -0.272 0.000 2.876 72 I HA -0.075 4.095 4.170 -0.000 0.000 0.264 72 I C 2.488 178.588 176.117 -0.028 0.000 1.204 72 I CA 0.343 61.547 61.300 -0.161 0.000 1.485 72 I CB -1.366 36.638 38.000 0.007 0.000 1.103 72 I HN 0.107 nan 8.210 nan 0.000 0.446 73 W N 3.870 125.023 121.300 -0.246 0.000 2.333 73 W HA -0.187 4.473 4.660 -0.000 0.000 0.316 73 W C -0.769 175.628 176.519 -0.203 0.000 1.215 73 W CA 1.548 58.760 57.345 -0.223 0.000 1.278 73 W CB -1.214 28.092 29.460 -0.257 0.000 1.154 73 W HN 0.051 nan 8.180 nan 0.000 0.486 74 P HA -0.201 nan 4.420 nan 0.000 0.216 74 P C 1.555 178.639 177.300 -0.360 0.000 1.150 74 P CA 2.103 64.989 63.100 -0.357 0.000 0.837 74 P CB -0.339 31.248 31.700 -0.188 0.000 0.786 75 I N -1.622 118.781 120.570 -0.279 0.000 2.252 75 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 75 I C 2.220 178.140 176.117 -0.327 0.000 1.102 75 I CA 1.185 62.306 61.300 -0.299 0.000 1.385 75 I CB -0.688 37.181 38.000 -0.218 0.000 1.064 75 I HN -0.171 nan 8.210 nan 0.000 0.414 76 V N 0.852 120.586 119.914 -0.300 0.000 2.283 76 V HA -0.231 3.889 4.120 -0.000 0.000 0.243 76 V C 2.132 177.915 176.094 -0.518 0.000 1.039 76 V CA 2.174 64.290 62.300 -0.308 0.000 1.016 76 V CB -0.691 31.023 31.823 -0.181 0.000 0.650 76 V HN 0.412 nan 8.190 nan 0.000 0.449 77 N N -0.647 117.500 118.700 -0.920 0.000 2.354 77 N HA -0.068 4.672 4.740 -0.000 0.000 0.179 77 N C 1.752 176.898 175.510 -0.607 0.000 1.021 77 N CA 1.403 53.849 53.050 -1.007 0.000 0.887 77 N CB 0.196 37.553 38.487 -1.883 0.000 0.974 77 N HN 0.430 nan 8.380 nan 0.000 0.437 78 S N -2.067 113.328 115.700 -0.507 0.000 2.811 78 S HA 0.095 4.565 4.470 -0.000 0.000 0.237 78 S C 1.728 176.166 174.600 -0.271 0.000 1.038 78 S CA 0.366 58.365 58.200 -0.335 0.000 0.881 78 S CB -0.310 62.716 63.200 -0.290 0.000 0.815 78 S HN 0.214 nan 8.310 nan 0.000 0.582 79 T N 3.411 117.784 114.554 -0.301 0.000 2.643 79 T HA 0.086 4.436 4.350 -0.000 0.000 0.264 79 T C 1.599 176.122 174.700 -0.295 0.000 1.045 79 T CA 1.196 63.114 62.100 -0.303 0.000 1.155 79 T CB -0.382 68.216 68.868 -0.449 0.000 0.863 79 T HN 0.184 nan 8.240 nan 0.000 0.420 80 L N -0.266 120.767 121.223 -0.317 0.000 2.513 80 L HA 0.280 4.620 4.340 -0.000 0.000 0.222 80 L C 0.394 177.153 176.870 -0.185 0.000 1.096 80 L CA 0.004 54.706 54.840 -0.230 0.000 0.857 80 L CB -0.236 41.699 42.059 -0.207 0.000 1.026 80 L HN 0.189 nan 8.230 nan 0.000 0.469 81 K N 1.865 122.126 120.400 -0.231 0.000 3.653 81 K HA -0.159 4.161 4.320 -0.000 0.000 0.275 81 K C -0.451 176.046 176.600 -0.172 0.000 0.962 81 K CA 0.324 56.483 56.287 -0.214 0.000 0.773 81 K CB -1.495 30.907 32.500 -0.164 0.000 1.463 81 K HN 0.295 nan 8.250 nan 0.000 0.450 82 L N 0.872 121.986 121.223 -0.182 0.000 2.371 82 L HA 0.233 4.573 4.340 -0.000 0.000 0.272 82 L C 1.171 177.962 176.870 -0.131 0.000 1.124 82 L CA -0.500 54.267 54.840 -0.121 0.000 0.816 82 L CB 0.798 42.793 42.059 -0.107 0.000 1.129 82 L HN 0.281 nan 8.230 nan 0.000 0.448 83 R N 3.070 123.514 120.500 -0.093 0.000 2.484 83 R HA 0.070 4.410 4.340 -0.000 0.000 0.293 83 R C -0.732 175.473 176.300 -0.158 0.000 1.023 83 R CA 0.179 56.199 56.100 -0.134 0.000 1.037 83 R CB 0.169 30.442 30.300 -0.045 0.000 0.951 83 R HN 0.872 nan 8.270 nan 0.000 0.418 84 N N 2.179 120.683 118.700 -0.327 0.000 2.708 84 N HA 0.411 5.151 4.740 -0.000 0.000 0.257 84 N C -1.755 173.494 175.510 -0.435 0.000 1.373 84 N CA -0.830 52.120 53.050 -0.168 0.000 0.843 84 N CB 1.051 39.617 38.487 0.131 0.000 1.503 84 N HN 0.273 nan 8.380 nan 0.000 0.504 85 F N -0.958 119.182 119.950 0.317 0.000 2.581 85 F HA 0.501 5.028 4.527 -0.000 0.000 0.311 85 F C 0.387 176.267 175.800 0.133 0.000 1.113 85 F CA -0.868 57.267 58.000 0.225 0.000 0.935 85 F CB 2.198 41.251 39.000 0.088 0.000 1.232 85 F HN 0.414 nan 8.300 nan 0.000 0.445 86 R N 1.331 121.847 120.500 0.026 0.000 2.491 86 R HA 0.387 4.727 4.340 -0.000 0.000 0.283 86 R C -0.487 175.768 176.300 -0.076 0.000 1.072 86 R CA 0.033 55.816 56.100 -0.528 0.000 1.048 86 R CB 0.690 30.648 30.300 -0.570 0.000 0.983 86 R HN 0.710 nan 8.270 nan 0.000 0.450 87 S N 2.548 118.256 115.700 0.014 0.000 2.513 87 S HA 0.056 4.526 4.470 -0.000 0.000 0.276 87 S C -0.645 173.849 174.600 -0.177 0.000 1.254 87 S CA -0.490 57.753 58.200 0.072 0.000 1.053 87 S CB 1.109 64.467 63.200 0.264 0.000 0.958 87 S HN 0.520 nan 8.310 nan 0.000 0.491 88 D N 1.767 122.067 120.400 -0.168 0.000 2.381 88 D HA 0.287 4.927 4.640 -0.000 0.000 0.235 88 D C -0.616 175.571 176.300 -0.188 0.000 1.068 88 D CA -0.628 53.313 54.000 -0.099 0.000 0.832 88 D CB 0.409 41.259 40.800 0.083 0.000 1.101 88 D HN 0.396 nan 8.370 nan 0.000 0.515 89 F N 1.410 121.425 119.950 0.108 0.000 2.641 89 F HA 0.147 4.674 4.527 -0.000 0.000 0.302 89 F C 1.601 177.420 175.800 0.033 0.000 1.098 89 F CA -0.464 57.561 58.000 0.042 0.000 1.318 89 F CB 0.535 39.495 39.000 -0.066 0.000 1.035 89 F HN 0.245 nan 8.300 nan 0.000 0.551 90 D N -0.504 119.987 120.400 0.152 0.000 2.264 90 D HA -0.173 4.466 4.640 -0.000 0.000 0.208 90 D C 1.068 177.226 176.300 -0.236 0.000 0.966 90 D CA 1.403 55.352 54.000 -0.086 0.000 0.864 90 D CB -0.182 40.459 40.800 -0.264 0.000 0.933 90 D HN 0.353 nan 8.370 nan 0.000 0.499 91 Y N 0.172 120.509 120.300 0.060 0.000 2.571 91 Y HA 0.260 4.810 4.550 -0.000 0.000 0.275 91 Y C 1.906 177.841 175.900 0.058 0.000 1.179 91 Y CA -0.293 57.838 58.100 0.052 0.000 1.242 91 Y CB -0.171 38.324 38.460 0.059 0.000 1.126 91 Y HN -0.124 nan 8.280 nan 0.000 0.524 92 L N -0.298 121.008 121.223 0.139 0.000 2.081 92 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 92 L C 2.543 179.444 176.870 0.052 0.000 1.080 92 L CA 1.329 56.216 54.840 0.078 0.000 0.754 92 L CB -0.476 41.521 42.059 -0.103 0.000 0.893 92 L HN 0.384 nan 8.230 nan 0.000 0.433 93 A N -0.781 122.047 122.820 0.013 0.000 2.076 93 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 93 A C 2.051 179.663 177.584 0.046 0.000 1.160 93 A CA 1.468 53.509 52.037 0.006 0.000 0.653 93 A CB -0.354 18.632 19.000 -0.022 0.000 0.801 93 A HN 0.553 nan 8.150 nan 0.000 0.455 94 Q N -0.603 119.248 119.800 0.085 0.000 2.360 94 Q HA 0.115 4.455 4.340 -0.000 0.000 0.202 94 Q C -0.176 175.855 176.000 0.052 0.000 0.915 94 Q CA 0.084 55.933 55.803 0.076 0.000 0.943 94 Q CB 0.267 29.074 28.738 0.114 0.000 1.064 94 Q HN 0.592 nan 8.270 nan 0.000 0.511 95 N N 0.227 118.984 118.700 0.095 0.000 2.571 95 N HA 0.146 4.886 4.740 -0.000 0.000 0.298 95 N C -1.342 174.290 175.510 0.202 0.000 1.671 95 N CA 0.116 53.250 53.050 0.140 0.000 0.900 95 N CB 1.911 40.577 38.487 0.299 0.000 1.365 95 N HN -0.104 nan 8.380 nan 0.000 0.493 96 V N 1.971 121.942 119.914 0.094 0.000 2.328 96 V HA 0.324 4.444 4.120 -0.000 0.000 0.278 96 V C -0.450 175.759 176.094 0.191 0.000 1.021 96 V CA -0.618 61.809 62.300 0.211 0.000 0.838 96 V CB 0.262 32.166 31.823 0.135 0.000 0.999 96 V HN 0.157 nan 8.190 nan 0.000 0.447 97 Y N 3.495 123.955 120.300 0.266 0.000 2.319 97 Y HA 0.342 4.892 4.550 -0.000 0.000 0.328 97 Y C 1.008 177.025 175.900 0.194 0.000 1.133 97 Y CA -0.312 57.897 58.100 0.181 0.000 1.265 97 Y CB 0.792 39.345 38.460 0.156 0.000 1.218 97 Y HN 0.506 nan 8.280 nan 0.000 0.508 98 K N 1.756 122.189 120.400 0.055 0.000 2.258 98 K HA -0.004 4.316 4.320 -0.000 0.000 0.264 98 K C 1.061 177.701 176.600 0.067 0.000 1.007 98 K CA -0.330 55.895 56.287 -0.103 0.000 0.941 98 K CB 0.730 32.968 32.500 -0.437 0.000 0.966 98 K HN 0.763 nan 8.250 nan 0.000 0.480 99 E N 1.069 121.266 120.200 -0.005 0.000 2.118 99 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 99 E C -0.409 176.321 176.600 0.215 0.000 0.992 99 E CA 1.275 57.695 56.400 0.033 0.000 0.804 99 E CB 0.315 30.015 29.700 0.000 0.000 0.741 99 E HN 0.392 nan 8.360 nan 0.000 0.458 100 D N -0.517 119.937 120.400 0.090 0.000 2.421 100 D HA 0.276 4.915 4.640 -0.000 0.000 0.254 100 D C -0.846 175.458 176.300 0.006 0.000 1.238 100 D CA 0.443 54.483 54.000 0.067 0.000 0.919 100 D CB 1.126 41.950 40.800 0.040 0.000 1.152 100 D HN 0.303 nan 8.370 nan 0.000 0.552 101 G N 1.843 110.656 108.800 0.021 0.000 3.255 101 G HA2 0.320 4.280 3.960 -0.000 0.000 0.673 101 G HA3 0.320 4.280 3.960 -0.000 0.000 0.673 101 G C 0.518 175.381 174.900 -0.061 0.000 0.995 101 G CA 0.123 45.213 45.100 -0.016 0.000 0.988 101 G HN 1.049 nan 8.290 nan 0.000 0.540 102 G N -0.197 108.580 108.800 -0.039 0.000 2.860 102 G HA2 0.335 4.295 3.960 -0.000 0.000 0.553 102 G HA3 0.335 4.295 3.960 -0.000 0.000 0.553 102 G C 0.553 175.297 174.900 -0.259 0.000 1.439 102 G CA 0.400 45.430 45.100 -0.117 0.000 0.879 102 G HN 2.569 nan 8.290 nan 0.000 0.545 103 V N -1.521 118.172 119.914 -0.368 0.000 2.904 103 V HA 0.760 4.880 4.120 -0.000 0.000 0.305 103 V C 0.688 176.659 176.094 -0.206 0.000 1.067 103 V CA -1.236 60.836 62.300 -0.380 0.000 1.044 103 V CB 1.145 32.706 31.823 -0.437 0.000 1.050 103 V HN 0.900 nan 8.190 nan 0.000 0.475 104 Y N 0.599 120.832 120.300 -0.111 0.000 2.299 104 Y HA 0.273 4.823 4.550 -0.000 0.000 0.335 104 Y C 0.937 176.828 175.900 -0.016 0.000 1.287 104 Y CA 0.633 58.711 58.100 -0.037 0.000 1.424 104 Y CB 0.406 38.893 38.460 0.045 0.000 1.326 104 Y HN 0.949 nan 8.280 nan 0.000 0.567 105 D N 1.190 121.706 120.400 0.193 0.000 2.450 105 D HA -0.077 4.563 4.640 -0.000 0.000 0.247 105 D C 1.087 177.488 176.300 0.168 0.000 1.162 105 D CA 0.333 54.413 54.000 0.135 0.000 0.879 105 D CB 0.618 41.492 40.800 0.124 0.000 1.163 105 D HN 0.666 nan 8.370 nan 0.000 0.472 106 E N 2.974 123.232 120.200 0.097 0.000 2.085 106 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 106 E C 1.224 177.860 176.600 0.059 0.000 0.994 106 E CA 1.224 57.666 56.400 0.070 0.000 0.801 106 E CB 0.082 29.810 29.700 0.046 0.000 0.743 106 E HN 0.719 nan 8.360 nan 0.000 0.453 107 D N -0.572 119.869 120.400 0.068 0.000 2.144 107 D HA -0.196 4.444 4.640 -0.000 0.000 0.200 107 D C 1.894 178.227 176.300 0.056 0.000 0.978 107 D CA 0.884 54.912 54.000 0.047 0.000 0.833 107 D CB -0.230 40.600 40.800 0.050 0.000 0.961 107 D HN 0.282 nan 8.370 nan 0.000 0.470 108 Y N 1.547 121.850 120.300 0.004 0.000 2.097 108 Y HA -0.222 4.328 4.550 -0.000 0.000 0.282 108 Y C 2.279 178.161 175.900 -0.031 0.000 1.152 108 Y CA 1.494 59.593 58.100 -0.002 0.000 1.136 108 Y CB -0.577 37.899 38.460 0.027 0.000 0.975 108 Y HN -0.163 nan 8.280 nan 0.000 0.498 109 V N 0.495 120.378 119.914 -0.052 0.000 2.407 109 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 109 V C 2.346 178.327 176.094 -0.189 0.000 1.055 109 V CA 2.155 64.345 62.300 -0.184 0.000 1.049 109 V CB -0.872 30.922 31.823 -0.048 0.000 0.662 109 V HN 0.371 nan 8.190 nan 0.000 0.455 110 Q N 0.625 120.356 119.800 -0.116 0.000 2.170 110 Q HA -0.199 4.141 4.340 -0.000 0.000 0.203 110 Q C 2.200 178.119 176.000 -0.134 0.000 0.976 110 Q CA 1.825 57.564 55.803 -0.106 0.000 0.858 110 Q CB -0.398 28.298 28.738 -0.070 0.000 0.907 110 Q HN 0.612 nan 8.270 nan 0.000 0.433 111 K N -0.811 119.488 120.400 -0.169 0.000 2.155 111 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 111 K C 1.743 178.220 176.600 -0.205 0.000 1.052 111 K CA 0.677 56.865 56.287 -0.166 0.000 0.948 111 K CB 0.145 32.552 32.500 -0.156 0.000 0.728 111 K HN 0.048 nan 8.250 nan 0.000 0.448 112 R N 0.759 121.071 120.500 -0.313 0.000 2.092 112 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 112 R C 2.221 178.425 176.300 -0.160 0.000 1.119 112 R CA 1.009 56.946 56.100 -0.271 0.000 0.970 112 R CB -0.754 29.331 30.300 -0.358 0.000 0.864 112 R HN 0.331 nan 8.270 nan 0.000 0.440 113 I N 0.953 121.433 120.570 -0.150 0.000 2.226 113 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 113 I C 2.089 178.156 176.117 -0.083 0.000 1.100 113 I CA 1.303 62.542 61.300 -0.102 0.000 1.374 113 I CB -0.256 37.681 38.000 -0.105 0.000 1.057 113 I HN 0.226 nan 8.210 nan 0.000 0.413 114 E N 0.474 120.620 120.200 -0.091 0.000 2.077 114 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 114 E C 2.121 178.684 176.600 -0.061 0.000 0.989 114 E CA 1.154 57.511 56.400 -0.072 0.000 0.800 114 E CB -0.146 29.511 29.700 -0.072 0.000 0.746 114 E HN 0.282 nan 8.360 nan 0.000 0.452 115 L N 0.917 122.099 121.223 -0.069 0.000 2.046 115 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 115 L C 2.205 179.058 176.870 -0.029 0.000 1.077 115 L CA 1.994 56.803 54.840 -0.052 0.000 0.747 115 L CB -0.551 41.470 42.059 -0.062 0.000 0.896 115 L HN 0.036 nan 8.230 nan 0.000 0.432 116 A N -0.987 121.818 122.820 -0.025 0.000 1.902 116 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 116 A C 1.994 179.587 177.584 0.016 0.000 1.181 116 A CA 1.846 53.892 52.037 0.016 0.000 0.623 116 A CB -0.783 18.229 19.000 0.019 0.000 0.818 116 A HN 0.511 nan 8.150 nan 0.000 0.443 117 D N -0.643 119.743 120.400 -0.023 0.000 2.117 117 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 117 D C 2.308 178.599 176.300 -0.016 0.000 0.982 117 D CA 1.569 55.549 54.000 -0.033 0.000 0.828 117 D CB -0.322 40.447 40.800 -0.052 0.000 0.967 117 D HN 0.438 nan 8.370 nan 0.000 0.464 118 S N -0.174 115.514 115.700 -0.021 0.000 2.382 118 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 118 S C 2.103 176.699 174.600 -0.007 0.000 1.027 118 S CA 0.937 59.125 58.200 -0.020 0.000 0.991 118 S CB -0.261 62.921 63.200 -0.030 0.000 0.823 118 S HN 0.046 nan 8.310 nan 0.000 0.469 119 V N 1.707 121.625 119.914 0.007 0.000 2.427 119 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 119 V C 2.612 178.732 176.094 0.044 0.000 1.051 119 V CA 2.211 64.521 62.300 0.016 0.000 1.048 119 V CB -0.774 31.066 31.823 0.028 0.000 0.666 119 V HN 0.630 nan 8.190 nan 0.000 0.456 120 E N 0.079 120.329 120.200 0.085 0.000 2.110 120 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 120 E C 2.153 178.789 176.600 0.060 0.000 0.988 120 E CA 1.521 57.999 56.400 0.131 0.000 0.804 120 E CB -0.035 29.759 29.700 0.156 0.000 0.745 120 E HN 0.714 nan 8.360 nan 0.000 0.458 121 E N -0.004 120.211 120.200 0.024 0.000 2.077 121 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 121 E C 2.131 178.730 176.600 -0.003 0.000 0.989 121 E CA 1.369 57.771 56.400 0.003 0.000 0.800 121 E CB -0.093 29.600 29.700 -0.012 0.000 0.746 121 E HN 0.365 nan 8.360 nan 0.000 0.452 122 M N 0.132 119.729 119.600 -0.005 0.000 2.229 122 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 122 M C 2.358 178.651 176.300 -0.011 0.000 1.063 122 M CA 1.327 56.619 55.300 -0.014 0.000 1.114 122 M CB -0.205 32.382 32.600 -0.022 0.000 1.387 122 M HN 0.201 nan 8.290 nan 0.000 0.420 123 G N 0.099 108.899 108.800 0.001 0.000 2.422 123 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.218 123 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.218 123 G C 1.321 176.214 174.900 -0.013 0.000 1.140 123 G CA 0.637 45.733 45.100 -0.006 0.000 0.775 123 G HN 0.482 nan 8.290 nan 0.000 0.545 124 E N 0.351 120.550 120.200 -0.001 0.000 2.077 124 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 124 E C 2.499 179.084 176.600 -0.026 0.000 0.989 124 E CA 0.824 57.217 56.400 -0.011 0.000 0.800 124 E CB -0.053 29.646 29.700 -0.002 0.000 0.746 124 E HN 0.364 nan 8.360 nan 0.000 0.452 125 K N 0.484 120.870 120.400 -0.024 0.000 2.057 125 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 125 K C 2.250 178.827 176.600 -0.037 0.000 1.049 125 K CA 0.823 57.092 56.287 -0.030 0.000 0.931 125 K CB -0.164 32.320 32.500 -0.026 0.000 0.714 125 K HN 0.051 nan 8.250 nan 0.000 0.440 126 L N 0.909 122.111 121.223 -0.036 0.000 2.027 126 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 126 L C 2.359 179.195 176.870 -0.057 0.000 1.074 126 L CA 1.748 56.563 54.840 -0.042 0.000 0.745 126 L CB -0.794 41.245 42.059 -0.035 0.000 0.898 126 L HN 0.024 nan 8.230 nan 0.000 0.433 127 S N -0.570 115.095 115.700 -0.058 0.000 2.383 127 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 127 S C 2.136 176.687 174.600 -0.082 0.000 1.030 127 S CA 1.253 59.408 58.200 -0.075 0.000 1.002 127 S CB -0.534 62.620 63.200 -0.077 0.000 0.829 127 S HN 0.678 nan 8.310 nan 0.000 0.467 128 A N 0.441 123.218 122.820 -0.071 0.000 2.070 128 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 128 A C 2.267 179.796 177.584 -0.091 0.000 1.159 128 A CA 2.023 54.016 52.037 -0.074 0.000 0.656 128 A CB -1.123 17.842 19.000 -0.059 0.000 0.800 128 A HN 0.772 nan 8.150 nan 0.000 0.453 129 T N -2.365 112.130 114.554 -0.098 0.000 3.107 129 T HA 0.399 4.749 4.350 -0.000 0.000 0.249 129 T C 0.554 175.127 174.700 -0.212 0.000 1.096 129 T CA -0.262 61.759 62.100 -0.132 0.000 1.012 129 T CB -0.521 68.285 68.868 -0.103 0.000 0.977 129 T HN 0.232 nan 8.240 nan 0.000 0.527 130 L N 1.524 122.641 121.223 -0.178 0.000 2.453 130 L HA 0.381 4.721 4.340 -0.000 0.000 0.261 130 L C 0.334 177.035 176.870 -0.281 0.000 1.179 130 L CA -0.959 53.760 54.840 -0.202 0.000 0.813 130 L CB 0.186 42.190 42.059 -0.091 0.000 1.110 130 L HN 0.259 nan 8.230 nan 0.000 0.466 131 H N 0.194 119.255 119.070 -0.015 0.000 2.652 131 H HA 0.128 4.683 4.556 -0.000 0.000 0.349 131 H C 0.846 176.173 175.328 -0.002 0.000 1.099 131 H CA 0.270 56.314 56.048 -0.008 0.000 1.417 131 H CB 1.208 30.968 29.762 -0.004 0.000 1.457 131 H HN 0.729 nan 8.280 nan 0.000 0.568 132 A N 2.302 125.195 122.820 0.122 0.000 1.986 132 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 132 A C 2.278 179.924 177.584 0.103 0.000 1.171 132 A CA 1.956 54.044 52.037 0.085 0.000 0.640 132 A CB -0.942 18.104 19.000 0.077 0.000 0.811 132 A HN 0.775 nan 8.150 nan 0.000 0.451 133 S N -1.852 113.916 115.700 0.113 0.000 2.507 133 S HA 0.271 4.741 4.470 -0.000 0.000 0.235 133 S C 1.617 176.277 174.600 0.100 0.000 0.988 133 S CA 1.246 59.498 58.200 0.087 0.000 0.944 133 S CB -0.584 62.640 63.200 0.039 0.000 0.762 133 S HN 1.997 nan 8.310 nan 0.000 0.526 134 G N 2.591 111.453 108.800 0.104 0.000 2.179 134 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.260 134 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.260 134 G C 0.924 175.871 174.900 0.079 0.000 0.977 134 G CA 0.425 45.580 45.100 0.091 0.000 0.641 134 G HN 0.761 nan 8.290 nan 0.000 0.533 135 R N 0.250 120.794 120.500 0.073 0.000 2.249 135 R HA -0.023 4.317 4.340 -0.000 0.000 0.230 135 R C 0.776 177.109 176.300 0.055 0.000 1.121 135 R CA 1.878 58.005 56.100 0.045 0.000 0.997 135 R CB -0.187 30.110 30.300 -0.005 0.000 0.867 135 R HN 0.323 nan 8.270 nan 0.000 0.465 136 D N 0.446 120.900 120.400 0.088 0.000 2.395 136 D HA 0.054 4.694 4.640 -0.000 0.000 0.213 136 D C -0.356 175.961 176.300 0.029 0.000 1.110 136 D CA -0.238 53.804 54.000 0.070 0.000 0.835 136 D CB 0.031 40.894 40.800 0.105 0.000 0.965 136 D HN 0.179 nan 8.370 nan 0.000 0.505 137 D N 1.584 121.996 120.400 0.021 0.000 2.362 137 D HA 0.167 4.807 4.640 -0.000 0.000 0.238 137 D C 0.414 176.703 176.300 -0.019 0.000 1.212 137 D CA 0.334 54.326 54.000 -0.014 0.000 0.902 137 D CB 0.634 41.427 40.800 -0.012 0.000 1.180 137 D HN 0.019 nan 8.370 nan 0.000 0.445 138 M N -1.154 118.419 119.600 -0.045 0.000 2.721 138 M HA 0.382 4.862 4.480 -0.000 0.000 0.271 138 M C -0.683 175.572 176.300 -0.075 0.000 1.259 138 M CA -0.999 54.273 55.300 -0.046 0.000 0.835 138 M CB 1.503 34.078 32.600 -0.041 0.000 1.689 138 M HN 0.271 nan 8.290 nan 0.000 0.470 139 S N 0.328 115.983 115.700 -0.075 0.000 2.600 139 S HA 0.391 4.861 4.470 -0.000 0.000 0.265 139 S C 0.923 175.437 174.600 -0.143 0.000 1.325 139 S CA -0.707 57.428 58.200 -0.108 0.000 1.002 139 S CB 0.584 63.729 63.200 -0.092 0.000 0.921 139 S HN 0.746 nan 8.310 nan 0.000 0.554 140 I N 0.624 121.068 120.570 -0.209 0.000 2.286 140 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 140 I C 2.348 178.324 176.117 -0.235 0.000 1.115 140 I CA 0.979 62.111 61.300 -0.279 0.000 1.392 140 I CB -0.467 37.233 38.000 -0.500 0.000 1.065 140 I HN 0.627 nan 8.210 nan 0.000 0.418 141 L N 1.362 122.469 121.223 -0.193 0.000 2.046 141 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 141 L C 2.560 179.381 176.870 -0.081 0.000 1.077 141 L CA 2.134 56.898 54.840 -0.127 0.000 0.747 141 L CB -0.779 41.227 42.059 -0.088 0.000 0.896 141 L HN 0.173 nan 8.230 nan 0.000 0.432 142 A N -0.542 122.233 122.820 -0.075 0.000 1.933 142 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 142 A C 2.360 179.920 177.584 -0.040 0.000 1.175 142 A CA 2.046 54.055 52.037 -0.046 0.000 0.628 142 A CB -0.753 18.222 19.000 -0.042 0.000 0.814 142 A HN 0.587 nan 8.150 nan 0.000 0.444 143 M N -0.204 119.359 119.600 -0.061 0.000 2.132 143 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 143 M C 2.022 178.301 176.300 -0.034 0.000 1.065 143 M CA 1.991 57.262 55.300 -0.048 0.000 1.122 143 M CB -0.887 31.672 32.600 -0.070 0.000 1.365 143 M HN 0.588 nan 8.290 nan 0.000 0.411 144 Q N -0.332 119.438 119.800 -0.050 0.000 2.084 144 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 144 Q C 2.135 178.134 176.000 -0.002 0.000 0.978 144 Q CA 1.552 57.340 55.803 -0.025 0.000 0.844 144 Q CB -0.203 28.516 28.738 -0.032 0.000 0.898 144 Q HN 0.563 nan 8.270 nan 0.000 0.426 145 R N 0.219 120.720 120.500 0.001 0.000 2.081 145 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 145 R C 2.327 178.667 176.300 0.068 0.000 1.131 145 R CA 1.098 57.215 56.100 0.028 0.000 0.960 145 R CB -0.410 29.900 30.300 0.016 0.000 0.856 145 R HN 0.196 nan 8.270 nan 0.000 0.436 146 L N 1.432 122.688 121.223 0.055 0.000 2.093 146 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 146 L C 1.391 178.330 176.870 0.114 0.000 1.085 146 L CA 1.787 56.690 54.840 0.106 0.000 0.755 146 L CB -0.393 41.697 42.059 0.052 0.000 0.904 146 L HN 0.066 nan 8.230 nan 0.000 0.435 147 N N -0.077 118.635 118.700 0.019 0.000 2.354 147 N HA -0.097 4.643 4.740 -0.000 0.000 0.179 147 N C 1.381 176.811 175.510 -0.134 0.000 1.021 147 N CA 1.160 54.175 53.050 -0.059 0.000 0.887 147 N CB -0.025 38.435 38.487 -0.043 0.000 0.974 147 N HN 0.582 nan 8.380 nan 0.000 0.437 148 E N -0.366 119.803 120.200 -0.052 0.000 2.474 148 E HA 0.079 4.429 4.350 -0.000 0.000 0.195 148 E C -0.683 175.929 176.600 0.020 0.000 1.039 148 E CA -0.109 56.257 56.400 -0.057 0.000 0.881 148 E CB -0.016 29.683 29.700 -0.001 0.000 0.970 148 E HN 0.443 nan 8.360 nan 0.000 0.486 149 H N 0.531 119.599 119.070 -0.005 0.000 2.748 149 H HA -0.140 4.416 4.556 -0.000 0.000 0.322 149 H C -0.413 174.914 175.328 -0.002 0.000 1.208 149 H CA -0.144 55.902 56.048 -0.004 0.000 1.151 149 H CB -0.886 28.875 29.762 -0.003 0.000 1.505 149 H HN 0.125 nan 8.280 nan 0.000 0.429 150 Q N 0.006 119.874 119.800 0.114 0.000 2.501 150 Q HA 0.234 4.574 4.340 -0.000 0.000 0.288 150 Q C -2.034 173.987 176.000 0.035 0.000 1.051 150 Q CA -1.735 54.103 55.803 0.059 0.000 0.788 150 Q CB 1.920 30.686 28.738 0.046 0.000 1.469 150 Q HN 0.109 nan 8.270 nan 0.000 0.416 151 P HA 0.040 nan 4.420 nan 0.000 0.257 151 P C -0.746 176.560 177.300 0.011 0.000 1.281 151 P CA 0.483 63.590 63.100 0.011 0.000 0.826 151 P CB 0.319 32.023 31.700 0.007 0.000 1.237 152 N N -2.383 116.326 118.700 0.015 0.000 2.708 152 N HA 0.501 5.241 4.740 -0.000 0.000 0.257 152 N C -0.101 175.418 175.510 0.014 0.000 1.373 152 N CA -0.909 52.148 53.050 0.012 0.000 0.843 152 N CB 0.411 38.906 38.487 0.014 0.000 1.503 152 N HN -0.185 nan 8.380 nan 0.000 0.504 153 G N -0.954 107.853 108.800 0.011 0.000 2.574 153 G HA2 0.520 4.480 3.960 -0.000 0.000 0.248 153 G HA3 0.520 4.480 3.960 -0.000 0.000 0.248 153 G C -2.439 172.478 174.900 0.027 0.000 1.422 153 G CA -1.666 43.442 45.100 0.014 0.000 1.051 153 G HN 0.512 nan 8.290 nan 0.000 0.560 154 P HA 0.214 nan 4.420 nan 0.000 0.261 154 P C 0.012 177.338 177.300 0.044 0.000 1.173 154 P CA 1.075 64.203 63.100 0.047 0.000 0.760 154 P CB 1.234 32.979 31.700 0.074 0.000 0.783 155 A N 1.880 124.722 122.820 0.037 0.000 2.591 155 A HA 0.183 4.503 4.320 -0.000 0.000 0.204 155 A C 0.730 178.333 177.584 0.032 0.000 1.410 155 A CA 0.291 52.348 52.037 0.034 0.000 1.065 155 A CB -0.360 18.657 19.000 0.028 0.000 1.362 155 A HN 0.496 nan 8.150 nan 0.000 0.566 156 T N -2.457 112.118 114.554 0.034 0.000 2.874 156 T HA 0.451 4.801 4.350 -0.000 0.000 0.281 156 T C -1.789 172.928 174.700 0.028 0.000 0.994 156 T CA -1.258 60.864 62.100 0.037 0.000 1.015 156 T CB 1.096 69.994 68.868 0.051 0.000 1.028 156 T HN -0.110 nan 8.240 nan 0.000 0.523 157 P HA -0.102 nan 4.420 nan 0.000 0.215 157 P C 1.765 179.056 177.300 -0.015 0.000 1.153 157 P CA 0.449 63.558 63.100 0.014 0.000 0.853 157 P CB -0.137 31.581 31.700 0.031 0.000 0.788 158 V N 0.023 119.902 119.914 -0.059 0.000 2.379 158 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 158 V C 1.707 177.752 176.094 -0.082 0.000 1.044 158 V CA 2.218 64.416 62.300 -0.169 0.000 1.036 158 V CB -1.062 30.517 31.823 -0.407 0.000 0.664 158 V HN -0.019 nan 8.190 nan 0.000 0.453 159 D N -0.317 120.061 120.400 -0.036 0.000 2.144 159 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 159 D C 2.181 178.505 176.300 0.041 0.000 0.984 159 D CA 1.778 55.774 54.000 -0.007 0.000 0.834 159 D CB -0.234 40.571 40.800 0.008 0.000 0.955 159 D HN 0.444 nan 8.370 nan 0.000 0.465 160 M N -0.067 119.561 119.600 0.047 0.000 2.132 160 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 160 M C 2.373 178.749 176.300 0.128 0.000 1.065 160 M CA 0.737 56.090 55.300 0.088 0.000 1.122 160 M CB -0.137 32.504 32.600 0.067 0.000 1.365 160 M HN -0.102 nan 8.290 nan 0.000 0.411 161 V N -0.055 119.907 119.914 0.081 0.000 2.548 161 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 161 V C 2.140 178.336 176.094 0.171 0.000 1.055 161 V CA 1.283 63.650 62.300 0.112 0.000 1.065 161 V CB 0.046 31.900 31.823 0.053 0.000 0.681 161 V HN 0.243 nan 8.190 nan 0.000 0.462 162 V N 0.310 120.286 119.914 0.104 0.000 2.358 162 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 162 V C 2.321 178.523 176.094 0.180 0.000 1.047 162 V CA 2.465 64.832 62.300 0.112 0.000 1.035 162 V CB -0.665 31.171 31.823 0.022 0.000 0.658 162 V HN 0.682 nan 8.190 nan 0.000 0.452 163 D N -1.144 119.367 120.400 0.185 0.000 2.117 163 D HA -0.239 4.401 4.640 -0.000 0.000 0.197 163 D C 1.989 178.466 176.300 0.295 0.000 0.987 163 D CA 1.402 55.559 54.000 0.262 0.000 0.829 163 D CB -0.197 40.751 40.800 0.247 0.000 0.961 163 D HN 0.534 nan 8.370 nan 0.000 0.460 164 Y N -0.593 119.798 120.300 0.152 0.000 2.181 164 Y HA -0.252 4.298 4.550 -0.000 0.000 0.288 164 Y C 2.083 178.036 175.900 0.089 0.000 1.146 164 Y CA 1.872 60.052 58.100 0.134 0.000 1.164 164 Y CB -0.535 37.985 38.460 0.100 0.000 0.982 164 Y HN 0.134 nan 8.280 nan 0.000 0.515 165 Y N 0.824 121.217 120.300 0.155 0.000 2.242 165 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 165 Y C 2.022 177.850 175.900 -0.120 0.000 1.137 165 Y CA 1.884 59.981 58.100 -0.004 0.000 1.181 165 Y CB -0.353 38.068 38.460 -0.066 0.000 0.989 165 Y HN -0.025 nan 8.280 nan 0.000 0.527 166 K N -1.124 119.059 120.400 -0.362 0.000 2.217 166 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 166 K C 1.031 177.096 176.600 -0.891 0.000 1.051 166 K CA 1.493 57.319 56.287 -0.769 0.000 0.952 166 K CB -0.052 31.962 32.500 -0.810 0.000 0.736 166 K HN 0.363 nan 8.250 nan 0.000 0.453 167 F N -0.408 119.434 119.950 -0.180 0.000 2.463 167 F HA 0.071 4.598 4.527 -0.000 0.000 0.271 167 F C 1.451 177.177 175.800 -0.124 0.000 0.888 167 F CA -0.348 57.611 58.000 -0.068 0.000 1.149 167 F CB 0.081 39.133 39.000 0.086 0.000 1.071 167 F HN -0.179 nan 8.300 nan 0.000 0.802 168 D N -0.033 120.345 120.400 -0.036 0.000 2.149 168 D HA -0.235 4.405 4.640 -0.000 0.000 0.198 168 D C 1.668 177.829 176.300 -0.232 0.000 0.990 168 D CA 1.323 55.162 54.000 -0.268 0.000 0.839 168 D CB -0.497 39.766 40.800 -0.896 0.000 0.948 168 D HN 0.253 nan 8.370 nan 0.000 0.460 169 Y N 0.866 120.903 120.300 -0.438 0.000 2.497 169 Y HA -0.071 4.479 4.550 -0.000 0.000 0.292 169 Y C 1.959 177.753 175.900 -0.177 0.000 1.137 169 Y CA 1.001 58.973 58.100 -0.214 0.000 1.285 169 Y CB 0.115 38.415 38.460 -0.267 0.000 0.991 169 Y HN -0.118 nan 8.280 nan 0.000 0.556 170 E N -0.964 118.988 120.200 -0.412 0.000 2.132 170 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 170 E C 1.364 177.627 176.600 -0.563 0.000 0.951 170 E CA 1.215 57.198 56.400 -0.695 0.000 0.843 170 E CB -0.530 28.516 29.700 -1.090 0.000 0.807 170 E HN 0.382 nan 8.360 nan 0.000 0.467 171 F N -0.322 119.678 119.950 0.083 0.000 2.714 171 F HA 0.406 4.933 4.527 -0.000 0.000 0.294 171 F C 1.319 177.279 175.800 0.268 0.000 1.120 171 F CA 0.242 58.351 58.000 0.181 0.000 1.398 171 F CB 0.541 39.615 39.000 0.122 0.000 1.120 171 F HN 0.130 nan 8.300 nan 0.000 0.589 172 A N 0.300 123.314 122.820 0.323 0.000 3.021 172 A HA -0.233 4.087 4.320 -0.000 0.000 0.257 172 A C 0.212 177.842 177.584 0.076 0.000 1.277 172 A CA 1.212 53.364 52.037 0.190 0.000 1.012 172 A CB -2.170 16.890 19.000 0.100 0.000 1.147 172 A HN 0.482 nan 8.150 nan 0.000 0.861 173 E N -1.387 118.875 120.200 0.104 0.000 2.433 173 E HA 0.532 4.881 4.350 -0.000 0.000 0.278 173 E C -3.102 173.529 176.600 0.052 0.000 0.976 173 E CA -2.404 54.022 56.400 0.042 0.000 0.793 173 E CB 1.831 31.538 29.700 0.011 0.000 1.311 173 E HN 0.156 nan 8.360 nan 0.000 0.460 174 P HA 0.099 nan 4.420 nan 0.000 0.274 174 P C -2.166 175.121 177.300 -0.022 0.000 1.237 174 P CA -1.163 61.953 63.100 0.027 0.000 0.793 174 P CB 0.228 31.944 31.700 0.027 0.000 0.977 175 P HA -0.157 nan 4.420 nan 0.000 0.218 175 P C 1.252 178.451 177.300 -0.167 0.000 1.148 175 P CA 1.566 64.531 63.100 -0.225 0.000 0.822 175 P CB -0.178 31.302 31.700 -0.368 0.000 0.784 176 R N -0.944 119.496 120.500 -0.100 0.000 2.293 176 R HA -0.011 4.328 4.340 -0.000 0.000 0.219 176 R C 1.183 177.440 176.300 -0.070 0.000 1.091 176 R CA 1.116 57.169 56.100 -0.079 0.000 1.004 176 R CB -1.069 29.203 30.300 -0.046 0.000 0.865 176 R HN 0.096 nan 8.270 nan 0.000 0.469 177 V N 0.614 120.486 119.914 -0.071 0.000 3.431 177 V HA 0.030 4.150 4.120 -0.000 0.000 0.253 177 V C 0.492 176.532 176.094 -0.091 0.000 1.184 177 V CA 0.737 62.998 62.300 -0.066 0.000 1.104 177 V CB 0.707 32.498 31.823 -0.055 0.000 0.799 177 V HN 0.281 nan 8.190 nan 0.000 0.462 178 T N 1.259 115.737 114.554 -0.128 0.000 2.869 178 T HA 0.187 4.537 4.350 -0.000 0.000 0.295 178 T C 0.332 174.917 174.700 -0.191 0.000 0.987 178 T CA 0.281 62.271 62.100 -0.182 0.000 1.109 178 T CB 1.237 69.950 68.868 -0.259 0.000 0.932 178 T HN 0.310 nan 8.240 nan 0.000 0.518 179 S N 2.553 118.147 115.700 -0.177 0.000 2.516 179 S HA 0.054 4.524 4.470 -0.000 0.000 0.282 179 S C 1.255 175.688 174.600 -0.279 0.000 1.286 179 S CA -0.806 57.275 58.200 -0.199 0.000 1.066 179 S CB 0.003 63.039 63.200 -0.273 0.000 0.884 179 S HN 0.622 nan 8.310 nan 0.000 0.491 180 L N 5.589 126.682 121.223 -0.217 0.000 2.027 180 L HA -0.010 4.330 4.340 -0.000 0.000 0.206 180 L C 2.571 179.304 176.870 -0.228 0.000 1.074 180 L CA 2.092 56.809 54.840 -0.204 0.000 0.745 180 L CB -0.993 40.979 42.059 -0.145 0.000 0.898 180 L HN 0.952 nan 8.230 nan 0.000 0.433 181 Q N -0.507 119.152 119.800 -0.236 0.000 2.152 181 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 181 Q C 1.014 176.787 176.000 -0.379 0.000 0.985 181 Q CA 1.899 57.550 55.803 -0.253 0.000 0.863 181 Q CB -0.033 28.575 28.738 -0.217 0.000 0.904 181 Q HN 0.611 nan 8.270 nan 0.000 0.422 182 N N -0.789 117.546 118.700 -0.609 0.000 2.268 182 N HA 0.011 4.750 4.740 -0.000 0.000 0.204 182 N C 0.345 175.524 175.510 -0.553 0.000 1.124 182 N CA 1.005 53.539 53.050 -0.860 0.000 0.838 182 N CB 1.165 38.410 38.487 -2.071 0.000 0.994 182 N HN 0.383 nan 8.380 nan 0.000 0.489 183 T N -4.588 109.748 114.554 -0.362 0.000 3.073 183 T HA 0.193 4.543 4.350 -0.000 0.000 0.264 183 T C 0.166 174.849 174.700 -0.027 0.000 0.893 183 T CA -0.033 61.925 62.100 -0.236 0.000 0.863 183 T CB 0.480 69.004 68.868 -0.573 0.000 1.247 183 T HN -0.203 nan 8.240 nan 0.000 0.546 184 V N 4.773 124.650 119.914 -0.062 0.000 2.409 184 V HA 0.539 4.659 4.120 -0.000 0.000 0.290 184 V C -2.522 173.564 176.094 -0.014 0.000 1.017 184 V CA -2.081 60.238 62.300 0.031 0.000 0.841 184 V CB 2.113 33.958 31.823 0.037 0.000 1.003 184 V HN 0.241 nan 8.190 nan 0.000 0.426 185 P HA 0.297 nan 4.420 nan 0.000 0.276 185 P C -0.893 176.447 177.300 0.067 0.000 1.261 185 P CA -0.537 62.594 63.100 0.052 0.000 0.800 185 P CB 1.760 33.475 31.700 0.025 0.000 1.066 186 L N 1.102 122.418 121.223 0.156 0.000 2.289 186 L HA 0.463 4.803 4.340 -0.000 0.000 0.285 186 L C 1.560 178.479 176.870 0.082 0.000 1.049 186 L CA -0.328 54.614 54.840 0.170 0.000 0.804 186 L CB 0.753 43.025 42.059 0.355 0.000 1.195 186 L HN 0.530 nan 8.230 nan 0.000 0.428 187 A N 3.081 125.911 122.820 0.018 0.000 1.917 187 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 187 A C 1.936 179.486 177.584 -0.056 0.000 1.182 187 A CA 2.446 54.455 52.037 -0.047 0.000 0.633 187 A CB -0.964 17.954 19.000 -0.137 0.000 0.819 187 A HN 0.888 nan 8.150 nan 0.000 0.448 188 T N -0.475 114.045 114.554 -0.057 0.000 2.653 188 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 188 T C 1.494 175.892 174.700 -0.504 0.000 1.035 188 T CA 2.070 63.955 62.100 -0.359 0.000 1.154 188 T CB -0.484 67.907 68.868 -0.795 0.000 0.862 188 T HN 0.532 nan 8.240 nan 0.000 0.441 189 F N 1.055 120.953 119.950 -0.088 0.000 2.270 189 F HA 0.049 4.576 4.527 -0.000 0.000 0.295 189 F C 2.881 178.627 175.800 -0.089 0.000 1.087 189 F CA 0.378 58.329 58.000 -0.083 0.000 1.365 189 F CB -0.470 38.484 39.000 -0.076 0.000 1.056 189 F HN 0.027 nan 8.300 nan 0.000 0.506 190 S N 0.015 115.750 115.700 0.057 0.000 2.383 190 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 190 S C 1.362 175.907 174.600 -0.091 0.000 1.030 190 S CA 1.649 59.842 58.200 -0.011 0.000 1.002 190 S CB -0.296 62.881 63.200 -0.038 0.000 0.829 190 S HN 0.348 nan 8.310 nan 0.000 0.467 191 D N 0.256 120.516 120.400 -0.233 0.000 2.201 191 D HA 0.131 4.771 4.640 -0.000 0.000 0.209 191 D C 1.259 177.399 176.300 -0.267 0.000 0.961 191 D CA 0.784 54.564 54.000 -0.367 0.000 0.861 191 D CB -0.226 40.121 40.800 -0.756 0.000 0.997 191 D HN 0.460 nan 8.370 nan 0.000 0.486 192 F N 0.251 120.138 119.950 -0.105 0.000 2.749 192 F HA 0.368 4.894 4.527 -0.000 0.000 0.300 192 F C 1.234 176.978 175.800 -0.094 0.000 1.103 192 F CA -0.006 57.903 58.000 -0.153 0.000 1.342 192 F CB 0.911 39.715 39.000 -0.327 0.000 1.098 192 F HN -0.055 nan 8.300 nan 0.000 0.586 193 G N 0.743 109.618 108.800 0.124 0.000 2.587 193 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 193 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 193 G C -0.558 174.468 174.900 0.211 0.000 1.236 193 G CA -0.719 44.453 45.100 0.120 0.000 0.820 193 G HN 0.026 nan 8.290 nan 0.000 0.645 194 D N 0.052 120.534 120.400 0.136 0.000 2.323 194 D HA 0.071 4.711 4.640 -0.000 0.000 0.209 194 D C 0.778 177.113 176.300 0.057 0.000 0.973 194 D CA 0.784 54.828 54.000 0.072 0.000 0.874 194 D CB 0.130 40.908 40.800 -0.036 0.000 0.930 194 D HN 0.463 nan 8.370 nan 0.000 0.521 195 D N 0.274 120.731 120.400 0.095 0.000 2.344 195 D HA 0.222 4.862 4.640 -0.000 0.000 0.244 195 D C 0.482 176.873 176.300 0.152 0.000 1.134 195 D CA -0.197 53.848 54.000 0.074 0.000 0.930 195 D CB 2.064 42.911 40.800 0.077 0.000 1.175 195 D HN -0.109 nan 8.370 nan 0.000 0.437 196 V N -1.177 118.806 119.914 0.116 0.000 2.841 196 V HA 0.602 4.722 4.120 -0.000 0.000 0.310 196 V C -1.699 174.546 176.094 0.252 0.000 1.090 196 V CA -0.835 61.638 62.300 0.289 0.000 0.930 196 V CB 1.602 33.578 31.823 0.256 0.000 1.014 196 V HN 0.383 nan 8.190 nan 0.000 0.425 197 Y N 3.349 123.861 120.300 0.354 0.000 2.361 197 Y HA 0.606 5.156 4.550 -0.000 0.000 0.337 197 Y C -0.481 175.633 175.900 0.356 0.000 0.965 197 Y CA -0.850 57.441 58.100 0.319 0.000 1.091 197 Y CB 2.152 40.647 38.460 0.059 0.000 1.182 197 Y HN 0.849 nan 8.280 nan 0.000 0.450 198 F N 4.202 124.288 119.950 0.227 0.000 2.424 198 F HA 0.518 5.045 4.527 -0.000 0.000 0.356 198 F C -0.429 175.353 175.800 -0.030 0.000 1.110 198 F CA -0.675 57.208 58.000 -0.194 0.000 1.161 198 F CB 0.466 39.353 39.000 -0.187 0.000 1.115 198 F HN 0.179 nan 8.300 nan 0.000 0.507 199 V N 6.477 126.168 119.914 -0.372 0.000 2.455 199 V HA 0.466 4.586 4.120 -0.000 0.000 0.273 199 V C 0.271 176.321 176.094 -0.073 0.000 1.045 199 V CA -0.186 61.982 62.300 -0.221 0.000 0.976 199 V CB 0.692 32.220 31.823 -0.492 0.000 0.993 199 V HN 0.890 nan 8.190 nan 0.000 0.475 200 A N 4.206 127.140 122.820 0.190 0.000 3.216 200 A HA 0.520 4.839 4.320 -0.000 0.000 0.321 200 A C -0.526 177.186 177.584 0.213 0.000 1.042 200 A CA -0.434 51.784 52.037 0.303 0.000 0.838 200 A CB 0.150 19.387 19.000 0.394 0.000 1.136 200 A HN 0.715 nan 8.150 nan 0.000 0.483 201 D N 0.608 121.087 120.400 0.133 0.000 2.649 201 D HA 0.219 4.859 4.640 -0.000 0.000 0.249 201 D C 0.326 176.671 176.300 0.075 0.000 1.112 201 D CA -0.354 53.696 54.000 0.084 0.000 0.850 201 D CB 1.610 42.424 40.800 0.024 0.000 1.399 201 D HN 0.237 nan 8.370 nan 0.000 0.503 202 Q N 2.193 122.030 119.800 0.061 0.000 2.291 202 Q HA -0.083 4.257 4.340 -0.000 0.000 0.206 202 Q C 1.534 177.536 176.000 0.003 0.000 0.976 202 Q CA 0.977 56.798 55.803 0.030 0.000 0.875 202 Q CB 0.033 28.782 28.738 0.019 0.000 0.927 202 Q HN 0.481 nan 8.270 nan 0.000 0.450 203 R N -0.136 120.367 120.500 0.005 0.000 2.189 203 R HA 0.109 4.449 4.340 -0.000 0.000 0.218 203 R C 0.688 176.996 176.300 0.014 0.000 1.074 203 R CA 0.663 56.756 56.100 -0.011 0.000 0.991 203 R CB 0.014 30.308 30.300 -0.010 0.000 0.883 203 R HN 0.277 nan 8.270 nan 0.000 0.457 204 G N -0.470 108.356 108.800 0.043 0.000 2.692 204 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.686 204 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.686 204 G C -0.116 174.892 174.900 0.179 0.000 1.243 204 G CA -0.293 44.860 45.100 0.088 0.000 0.782 204 G HN 0.333 nan 8.290 nan 0.000 0.625 205 Y N 0.609 120.936 120.300 0.046 0.000 2.333 205 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 205 Y C 2.803 178.770 175.900 0.111 0.000 1.144 205 Y CA 1.828 59.964 58.100 0.060 0.000 1.228 205 Y CB 0.174 38.663 38.460 0.048 0.000 0.985 205 Y HN 0.828 nan 8.280 nan 0.000 0.542 206 E N 0.183 120.561 120.200 0.297 0.000 2.331 206 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 206 E C 2.001 178.826 176.600 0.376 0.000 1.008 206 E CA 0.832 57.401 56.400 0.282 0.000 0.843 206 E CB -0.370 29.541 29.700 0.352 0.000 0.761 206 E HN 0.465 nan 8.360 nan 0.000 0.507 207 A N 1.506 124.513 122.820 0.312 0.000 2.076 207 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 207 A C 2.416 180.182 177.584 0.304 0.000 1.160 207 A CA 1.248 53.459 52.037 0.290 0.000 0.653 207 A CB -0.591 18.494 19.000 0.141 0.000 0.801 207 A HN 0.217 nan 8.150 nan 0.000 0.455 208 V N -0.632 119.439 119.914 0.262 0.000 2.358 208 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 208 V C 2.551 178.802 176.094 0.262 0.000 1.047 208 V CA 1.956 64.392 62.300 0.228 0.000 1.035 208 V CB -0.539 31.401 31.823 0.195 0.000 0.658 208 V HN 0.405 nan 8.190 nan 0.000 0.452 209 V N -1.250 118.787 119.914 0.205 0.000 2.358 209 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 209 V C 2.158 178.306 176.094 0.089 0.000 1.047 209 V CA 1.974 64.344 62.300 0.118 0.000 1.035 209 V CB -0.786 31.048 31.823 0.018 0.000 0.658 209 V HN 0.521 nan 8.190 nan 0.000 0.452 210 Y N -0.980 119.401 120.300 0.135 0.000 2.207 210 Y HA -0.294 4.256 4.550 -0.000 0.000 0.287 210 Y C 2.442 178.411 175.900 0.114 0.000 1.156 210 Y CA 2.388 60.549 58.100 0.101 0.000 1.182 210 Y CB -0.587 37.933 38.460 0.099 0.000 0.979 210 Y HN 0.359 nan 8.280 nan 0.000 0.521 211 Y N 0.129 120.546 120.300 0.195 0.000 2.200 211 Y HA -0.228 4.322 4.550 -0.000 0.000 0.290 211 Y C 1.942 177.906 175.900 0.106 0.000 1.137 211 Y CA 1.419 59.591 58.100 0.121 0.000 1.163 211 Y CB -0.612 37.903 38.460 0.091 0.000 0.988 211 Y HN 0.024 nan 8.280 nan 0.000 0.518 212 L N -0.041 121.232 121.223 0.083 0.000 2.046 212 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 212 L C 2.818 179.695 176.870 0.013 0.000 1.077 212 L CA 1.217 56.063 54.840 0.010 0.000 0.747 212 L CB -1.046 41.142 42.059 0.216 0.000 0.896 212 L HN 0.358 nan 8.230 nan 0.000 0.432 213 A N 0.283 123.091 122.820 -0.021 0.000 1.972 213 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 213 A C 2.321 179.675 177.584 -0.382 0.000 1.169 213 A CA 1.650 53.553 52.037 -0.223 0.000 0.635 213 A CB -1.106 17.768 19.000 -0.210 0.000 0.810 213 A HN 0.457 nan 8.150 nan 0.000 0.446 214 G N -1.543 107.136 108.800 -0.200 0.000 2.598 214 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.215 214 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.215 214 G C 1.284 176.077 174.900 -0.178 0.000 1.131 214 G CA 0.425 45.422 45.100 -0.172 0.000 0.785 214 G HN 0.451 nan 8.290 nan 0.000 0.539 215 Q N -0.461 119.232 119.800 -0.179 0.000 2.488 215 Q HA -0.002 4.338 4.340 -0.000 0.000 0.211 215 Q C 1.165 177.209 176.000 0.074 0.000 0.967 215 Q CA 0.756 56.508 55.803 -0.085 0.000 0.926 215 Q CB -0.030 28.667 28.738 -0.069 0.000 0.992 215 Q HN 0.981 nan 8.270 nan 0.000 0.506 216 Y N -4.775 115.478 120.300 -0.079 0.000 2.673 216 Y HA 0.354 4.904 4.550 -0.000 0.000 0.289 216 Y C -0.073 175.801 175.900 -0.043 0.000 0.975 216 Y CA -0.696 57.371 58.100 -0.055 0.000 1.163 216 Y CB 0.384 38.811 38.460 -0.054 0.000 1.425 216 Y HN -0.164 nan 8.280 nan 0.000 0.588 217 L N 2.831 123.732 121.223 -0.537 0.000 2.344 217 L HA 0.468 4.808 4.340 -0.000 0.000 0.272 217 L C -0.180 176.578 176.870 -0.188 0.000 1.035 217 L CA -1.374 53.236 54.840 -0.383 0.000 0.807 217 L CB 1.684 43.426 42.059 -0.527 0.000 1.237 217 L HN 0.078 nan 8.230 nan 0.000 0.442 218 K N 1.057 121.391 120.400 -0.109 0.000 2.368 218 K HA 0.407 4.727 4.320 -0.000 0.000 0.282 218 K C -0.305 176.263 176.600 -0.053 0.000 1.035 218 K CA -0.173 56.077 56.287 -0.063 0.000 0.973 218 K CB 0.471 32.949 32.500 -0.036 0.000 0.957 218 K HN 0.745 nan 8.250 nan 0.000 0.474 219 T N -1.395 113.138 114.554 -0.035 0.000 2.887 219 T HA 0.148 4.498 4.350 -0.000 0.000 0.288 219 T C -0.416 174.280 174.700 -0.008 0.000 1.021 219 T CA -1.125 60.965 62.100 -0.017 0.000 1.000 219 T CB 1.707 70.569 68.868 -0.010 0.000 1.034 219 T HN 0.515 nan 8.240 nan 0.000 0.467 220 D N 1.159 121.558 120.400 -0.001 0.000 2.424 220 D HA -0.012 4.628 4.640 -0.000 0.000 0.244 220 D C 0.233 176.534 176.300 0.000 0.000 1.134 220 D CA -0.153 53.847 54.000 0.000 0.000 0.881 220 D CB 0.999 41.800 40.800 0.003 0.000 1.191 220 D HN 0.477 nan 8.370 nan 0.000 0.445 221 D N 3.240 123.640 120.400 -0.000 0.000 2.218 221 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 221 D C 1.495 177.796 176.300 0.001 0.000 0.976 221 D CA 1.039 55.039 54.000 0.001 0.000 0.853 221 D CB 0.474 41.274 40.800 0.001 0.000 0.939 221 D HN 0.491 nan 8.370 nan 0.000 0.481 222 K N 0.222 120.622 120.400 0.000 0.000 2.017 222 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 222 K C 2.357 178.956 176.600 -0.002 0.000 1.035 222 K CA 0.967 57.253 56.287 -0.001 0.000 0.947 222 K CB -0.230 32.269 32.500 -0.001 0.000 0.749 222 K HN 0.022 nan 8.250 nan 0.000 0.443 223 S N -0.072 115.627 115.700 -0.001 0.000 2.359 223 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 223 S C 1.737 176.334 174.600 -0.004 0.000 1.035 223 S CA 1.483 59.681 58.200 -0.003 0.000 1.018 223 S CB -0.690 62.510 63.200 0.001 0.000 0.876 223 S HN 0.589 nan 8.310 nan 0.000 0.448 224 G N 0.865 109.665 108.800 0.001 0.000 2.175 224 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 224 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 224 G C -0.018 174.891 174.900 0.015 0.000 0.982 224 G CA 0.166 45.270 45.100 0.005 0.000 0.641 224 G HN 0.652 nan 8.290 nan 0.000 0.527 225 K N 0.134 120.544 120.400 0.016 0.000 2.295 225 K HA 0.460 4.780 4.320 -0.000 0.000 0.270 225 K C 0.774 177.395 176.600 0.035 0.000 1.011 225 K CA -0.394 55.915 56.287 0.036 0.000 0.953 225 K CB 0.968 33.487 32.500 0.031 0.000 0.956 225 K HN 0.272 nan 8.250 nan 0.000 0.477 226 I N 2.666 123.269 120.570 0.055 0.000 2.533 226 I HA -0.102 4.068 4.170 -0.000 0.000 0.284 226 I C 1.075 177.194 176.117 0.004 0.000 1.109 226 I CA 0.108 61.417 61.300 0.015 0.000 1.412 226 I CB 0.622 38.622 38.000 0.000 0.000 1.396 226 I HN 0.443 nan 8.210 nan 0.000 0.543 227 V N 0.790 120.696 119.914 -0.013 0.000 3.330 227 V HA 0.222 4.342 4.120 -0.000 0.000 0.309 227 V C 0.434 176.516 176.094 -0.019 0.000 1.481 227 V CA -0.437 61.857 62.300 -0.009 0.000 1.068 227 V CB 0.075 31.895 31.823 -0.004 0.000 0.935 227 V HN 0.682 nan 8.190 nan 0.000 0.453 228 D N 3.935 124.314 120.400 -0.035 0.000 2.450 228 D HA 0.142 4.782 4.640 -0.000 0.000 0.247 228 D C -1.121 175.160 176.300 -0.031 0.000 1.162 228 D CA -1.276 52.701 54.000 -0.039 0.000 0.879 228 D CB 2.117 42.877 40.800 -0.067 0.000 1.163 228 D HN 0.234 nan 8.370 nan 0.000 0.472 229 P HA -0.049 nan 4.420 nan 0.000 0.234 229 P C 0.888 178.176 177.300 -0.021 0.000 1.167 229 P CA 0.409 63.502 63.100 -0.013 0.000 0.763 229 P CB 0.333 32.032 31.700 -0.001 0.000 0.835 230 R N -0.829 119.656 120.500 -0.025 0.000 2.280 230 R HA 0.057 4.397 4.340 -0.000 0.000 0.207 230 R C 0.728 176.996 176.300 -0.052 0.000 1.043 230 R CA 0.121 56.203 56.100 -0.030 0.000 1.006 230 R CB -0.290 30.005 30.300 -0.008 0.000 0.885 230 R HN 0.180 nan 8.270 nan 0.000 0.467 231 L N 1.407 122.595 121.223 -0.058 0.000 2.287 231 L HA 0.238 4.578 4.340 -0.000 0.000 0.287 231 L C -1.160 175.668 176.870 -0.070 0.000 1.022 231 L CA -0.202 54.595 54.840 -0.073 0.000 0.814 231 L CB 1.597 43.609 42.059 -0.078 0.000 1.217 231 L HN -0.119 nan 8.230 nan 0.000 0.420 232 Q N 6.152 125.897 119.800 -0.092 0.000 2.309 232 Q HA 0.469 4.809 4.340 -0.000 0.000 0.270 232 Q C -0.970 174.976 176.000 -0.090 0.000 1.023 232 Q CA -0.390 55.366 55.803 -0.078 0.000 0.758 232 Q CB 2.291 30.974 28.738 -0.092 0.000 1.247 232 Q HN 0.703 nan 8.270 nan 0.000 0.455 233 L N 1.715 122.898 121.223 -0.067 0.000 2.454 233 L HA 0.363 4.703 4.340 -0.000 0.000 0.256 233 L C 0.768 177.593 176.870 -0.075 0.000 1.136 233 L CA -0.616 54.174 54.840 -0.082 0.000 0.804 233 L CB 0.389 42.418 42.059 -0.050 0.000 1.181 233 L HN 0.657 nan 8.230 nan 0.000 0.469 234 N N 0.123 118.760 118.700 -0.105 0.000 2.747 234 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 234 N C -0.791 174.671 175.510 -0.080 0.000 1.107 234 N CA 0.828 53.827 53.050 -0.084 0.000 0.707 234 N CB -0.814 37.657 38.487 -0.026 0.000 1.054 234 N HN 0.476 nan 8.380 nan 0.000 0.555 235 K N 1.007 121.334 120.400 -0.122 0.000 2.414 235 K HA 0.372 4.692 4.320 -0.000 0.000 0.251 235 K C -0.230 176.290 176.600 -0.134 0.000 1.037 235 K CA -0.431 55.804 56.287 -0.087 0.000 0.980 235 K CB 1.505 33.946 32.500 -0.098 0.000 1.280 235 K HN -0.103 nan 8.250 nan 0.000 0.451 236 V N 4.055 123.912 119.914 -0.095 0.000 2.372 236 V HA 0.107 4.227 4.120 -0.000 0.000 0.261 236 V C 0.578 176.648 176.094 -0.040 0.000 1.055 236 V CA -0.857 61.384 62.300 -0.099 0.000 0.930 236 V CB 1.076 32.908 31.823 0.016 0.000 1.031 236 V HN 0.308 nan 8.190 nan 0.000 0.479 237 V N 7.686 127.558 119.914 -0.069 0.000 2.572 237 V HA 0.227 4.346 4.120 -0.000 0.000 0.291 237 V C 1.194 177.261 176.094 -0.045 0.000 1.039 237 V CA 0.033 62.301 62.300 -0.053 0.000 1.055 237 V CB 0.952 32.723 31.823 -0.087 0.000 0.969 237 V HN 0.822 nan 8.190 nan 0.000 0.482 238 R N 2.607 123.081 120.500 -0.043 0.000 2.469 238 R HA 0.347 4.687 4.340 -0.000 0.000 0.250 238 R C 0.299 176.547 176.300 -0.087 0.000 0.909 238 R CA 0.005 56.077 56.100 -0.045 0.000 1.050 238 R CB 0.868 31.159 30.300 -0.014 0.000 1.256 238 R HN 0.802 nan 8.270 nan 0.000 0.550 239 E N 0.567 120.706 120.200 -0.103 0.000 2.321 239 E HA 0.416 4.766 4.350 -0.000 0.000 0.281 239 E C -1.397 175.120 176.600 -0.138 0.000 0.910 239 E CA -0.392 55.933 56.400 -0.126 0.000 0.770 239 E CB 1.891 31.554 29.700 -0.061 0.000 1.225 239 E HN -0.062 nan 8.360 nan 0.000 0.417 240 I N 4.409 124.855 120.570 -0.208 0.000 2.439 240 I HA 0.331 4.500 4.170 -0.000 0.000 0.283 240 I C -0.572 175.597 176.117 0.086 0.000 1.023 240 I CA -0.666 60.566 61.300 -0.113 0.000 1.100 240 I CB 1.502 39.337 38.000 -0.275 0.000 1.238 240 I HN 0.230 nan 8.210 nan 0.000 0.445 241 K N 6.861 127.328 120.400 0.113 0.000 2.164 241 K HA 0.636 4.956 4.320 -0.000 0.000 0.258 241 K C -1.352 175.374 176.600 0.210 0.000 0.951 241 K CA -0.743 55.615 56.287 0.118 0.000 0.844 241 K CB 2.155 34.665 32.500 0.016 0.000 1.099 241 K HN 0.490 nan 8.250 nan 0.000 0.435 242 Y N -1.877 118.446 120.300 0.038 0.000 2.588 242 Y HA 0.643 5.193 4.550 -0.000 0.000 0.343 242 Y C -0.571 175.339 175.900 0.017 0.000 1.065 242 Y CA -1.074 57.043 58.100 0.027 0.000 1.038 242 Y CB 1.727 40.217 38.460 0.050 0.000 1.297 242 Y HN 0.665 nan 8.280 nan 0.000 0.467 243 S N -0.281 115.462 115.700 0.072 0.000 2.705 243 S HA 0.577 5.047 4.470 -0.000 0.000 0.280 243 S C -2.778 171.859 174.600 0.061 0.000 1.174 243 S CA -1.493 56.707 58.200 0.000 0.000 0.823 243 S CB 1.652 64.834 63.200 -0.029 0.000 1.162 243 S HN 0.414 nan 8.310 nan 0.000 0.487 244 P HA 0.169 nan 4.420 nan 0.000 0.223 244 P C 1.239 178.544 177.300 0.009 0.000 1.151 244 P CA 1.242 64.367 63.100 0.041 0.000 0.787 244 P CB -0.309 31.410 31.700 0.031 0.000 0.788 245 G N -1.819 106.976 108.800 -0.008 0.000 2.796 245 G HA2 0.433 4.393 3.960 -0.000 0.000 0.210 245 G HA3 0.433 4.393 3.960 -0.000 0.000 0.210 245 G C 0.616 175.469 174.900 -0.077 0.000 1.146 245 G CA 0.566 45.644 45.100 -0.036 0.000 0.779 245 G HN 0.521 nan 8.290 nan 0.000 0.535 246 G N -1.342 107.422 108.800 -0.061 0.000 2.348 246 G HA2 0.550 4.510 3.960 -0.000 0.000 0.296 246 G HA3 0.550 4.510 3.960 -0.000 0.000 0.296 246 G C -1.631 173.259 174.900 -0.017 0.000 1.258 246 G CA 0.262 45.305 45.100 -0.094 0.000 0.868 246 G HN 1.076 nan 8.290 nan 0.000 0.488 247 V N -3.466 116.444 119.914 -0.006 0.000 3.159 247 V HA 0.989 5.109 4.120 -0.000 0.000 0.308 247 V C -0.638 175.482 176.094 0.043 0.000 1.190 247 V CA -0.591 61.742 62.300 0.055 0.000 1.037 247 V CB 1.520 33.387 31.823 0.072 0.000 1.060 247 V HN 1.143 nan 8.190 nan 0.000 0.437 248 T N 1.446 116.034 114.554 0.057 0.000 2.912 248 T HA 0.750 5.100 4.350 -0.000 0.000 0.299 248 T C -1.055 173.678 174.700 0.054 0.000 1.052 248 T CA -0.470 61.660 62.100 0.049 0.000 0.996 248 T CB 1.772 70.655 68.868 0.024 0.000 1.070 248 T HN 0.880 nan 8.240 nan 0.000 0.465 249 V N 3.398 123.360 119.914 0.080 0.000 2.638 249 V HA 0.514 4.634 4.120 -0.000 0.000 0.306 249 V C -0.551 175.613 176.094 0.116 0.000 1.052 249 V CA -0.969 61.374 62.300 0.073 0.000 0.885 249 V CB 2.044 33.911 31.823 0.074 0.000 0.999 249 V HN 0.733 nan 8.190 nan 0.000 0.424 250 K N 2.415 122.845 120.400 0.051 0.000 2.221 250 K HA 0.713 5.032 4.320 -0.000 0.000 0.258 250 K C -0.176 176.454 176.600 0.050 0.000 0.944 250 K CA -0.622 55.690 56.287 0.043 0.000 0.823 250 K CB 2.227 34.724 32.500 -0.004 0.000 1.113 250 K HN 0.833 nan 8.250 nan 0.000 0.431 251 T N -2.048 112.552 114.554 0.077 0.000 2.945 251 T HA 0.175 4.525 4.350 -0.000 0.000 0.286 251 T C 1.072 175.791 174.700 0.032 0.000 1.025 251 T CA -0.830 61.309 62.100 0.065 0.000 1.039 251 T CB 1.757 70.697 68.868 0.119 0.000 1.068 251 T HN 0.694 nan 8.240 nan 0.000 0.497 252 E N 0.421 120.637 120.200 0.027 0.000 2.160 252 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 252 E C 1.113 177.726 176.600 0.021 0.000 0.991 252 E CA 1.556 57.972 56.400 0.026 0.000 0.810 252 E CB -0.054 29.672 29.700 0.043 0.000 0.742 252 E HN 0.828 nan 8.360 nan 0.000 0.466 253 D N -0.787 119.628 120.400 0.025 0.000 2.336 253 D HA -0.095 4.545 4.640 -0.000 0.000 0.229 253 D C 0.077 176.378 176.300 0.002 0.000 1.061 253 D CA 0.206 54.216 54.000 0.017 0.000 0.875 253 D CB -0.052 40.761 40.800 0.023 0.000 0.904 253 D HN 0.118 nan 8.370 nan 0.000 0.525 254 N N -1.252 117.445 118.700 -0.004 0.000 3.002 254 N HA -0.148 4.592 4.740 -0.000 0.000 0.229 254 N C -0.642 174.828 175.510 -0.068 0.000 0.927 254 N CA 0.690 53.723 53.050 -0.029 0.000 0.980 254 N CB -1.726 36.744 38.487 -0.029 0.000 1.077 254 N HN 0.155 nan 8.380 nan 0.000 0.572 255 S N 0.339 115.995 115.700 -0.073 0.000 2.600 255 S HA 0.512 4.981 4.470 -0.000 0.000 0.265 255 S C 0.546 174.957 174.600 -0.316 0.000 1.325 255 S CA -0.194 57.868 58.200 -0.231 0.000 1.002 255 S CB 2.080 65.163 63.200 -0.194 0.000 0.921 255 S HN 0.124 nan 8.310 nan 0.000 0.554 256 V N 2.113 121.688 119.914 -0.565 0.000 2.686 256 V HA 0.505 4.625 4.120 -0.000 0.000 0.306 256 V C -1.568 174.177 176.094 -0.582 0.000 1.065 256 V CA -0.659 61.410 62.300 -0.384 0.000 0.894 256 V CB 1.342 33.047 31.823 -0.197 0.000 1.004 256 V HN 0.851 nan 8.190 nan 0.000 0.424 257 Y N 0.931 121.217 120.300 -0.023 0.000 2.576 257 Y HA 0.753 5.303 4.550 -0.000 0.000 0.346 257 Y C 0.370 176.259 175.900 -0.018 0.000 1.018 257 Y CA -0.736 57.352 58.100 -0.020 0.000 1.050 257 Y CB 2.569 41.016 38.460 -0.023 0.000 1.280 257 Y HN 0.536 nan 8.280 nan 0.000 0.474 258 S N 0.583 116.372 115.700 0.148 0.000 2.568 258 S HA 0.957 5.427 4.470 -0.000 0.000 0.293 258 S C -1.034 173.603 174.600 0.062 0.000 1.089 258 S CA -0.582 57.661 58.200 0.072 0.000 0.945 258 S CB 1.952 65.173 63.200 0.035 0.000 1.077 258 S HN 0.862 nan 8.310 nan 0.000 0.485 259 A N 0.888 123.725 122.820 0.028 0.000 2.540 259 A HA 0.608 4.928 4.320 -0.000 0.000 0.291 259 A C -0.764 176.796 177.584 -0.040 0.000 1.083 259 A CA -0.583 51.463 52.037 0.014 0.000 0.650 259 A CB 0.246 19.264 19.000 0.031 0.000 1.292 259 A HN 0.613 nan 8.150 nan 0.000 0.435 260 D N -0.966 119.394 120.400 -0.066 0.000 2.249 260 D HA 0.198 4.838 4.640 -0.000 0.000 0.205 260 D C -0.502 175.397 176.300 -0.668 0.000 0.962 260 D CA 1.938 55.761 54.000 -0.295 0.000 0.860 260 D CB 0.117 40.802 40.800 -0.192 0.000 0.955 260 D HN 0.441 nan 8.370 nan 0.000 0.505 261 Y N -1.408 118.903 120.300 0.018 0.000 2.638 261 Y HA 0.424 4.974 4.550 -0.000 0.000 0.335 261 Y C -0.693 175.208 175.900 0.002 0.000 1.155 261 Y CA -1.137 56.980 58.100 0.029 0.000 1.046 261 Y CB 2.227 40.671 38.460 -0.026 0.000 1.303 261 Y HN -0.371 nan 8.280 nan 0.000 0.460 262 V N 2.812 122.841 119.914 0.192 0.000 2.760 262 V HA 0.698 4.818 4.120 -0.000 0.000 0.309 262 V C -1.625 174.484 176.094 0.026 0.000 1.077 262 V CA -0.733 61.602 62.300 0.059 0.000 0.910 262 V CB 1.904 33.734 31.823 0.011 0.000 1.008 262 V HN 0.747 nan 8.190 nan 0.000 0.424 263 M N 7.435 127.016 119.600 -0.032 0.000 2.078 263 M HA 0.588 5.068 4.480 -0.000 0.000 0.320 263 M C -1.446 174.805 176.300 -0.081 0.000 0.969 263 M CA -0.178 55.086 55.300 -0.059 0.000 0.929 263 M CB 1.292 33.850 32.600 -0.070 0.000 1.504 263 M HN 0.376 nan 8.290 nan 0.000 0.419 264 V N 4.772 124.599 119.914 -0.144 0.000 2.368 264 V HA 0.332 4.452 4.120 -0.000 0.000 0.266 264 V C 0.736 176.870 176.094 0.066 0.000 1.045 264 V CA 0.199 62.467 62.300 -0.053 0.000 0.899 264 V CB 0.530 32.305 31.823 -0.081 0.000 1.006 264 V HN 1.006 nan 8.190 nan 0.000 0.470 265 S N 3.341 119.077 115.700 0.061 0.000 2.539 265 S HA 0.369 4.839 4.470 -0.000 0.000 0.221 265 S C 0.858 175.543 174.600 0.142 0.000 0.987 265 S CA 0.240 58.498 58.200 0.097 0.000 0.929 265 S CB 0.323 63.549 63.200 0.044 0.000 0.832 265 S HN 0.903 nan 8.310 nan 0.000 0.492 266 A N 2.578 125.470 122.820 0.120 0.000 2.507 266 A HA 0.535 4.855 4.320 -0.000 0.000 0.235 266 A C 0.879 178.545 177.584 0.137 0.000 1.070 266 A CA 0.159 52.246 52.037 0.084 0.000 0.768 266 A CB -0.176 18.855 19.000 0.051 0.000 1.011 266 A HN 0.958 nan 8.150 nan 0.000 0.502 267 S N 0.926 116.671 115.700 0.075 0.000 2.580 267 S HA 0.141 4.611 4.470 -0.000 0.000 0.266 267 S C 1.075 175.516 174.600 -0.266 0.000 1.354 267 S CA 0.195 58.397 58.200 0.003 0.000 1.008 267 S CB 0.313 63.563 63.200 0.083 0.000 0.898 267 S HN 1.358 nan 8.310 nan 0.000 0.555 268 L N 2.400 123.251 121.223 -0.619 0.000 2.079 268 L HA 0.120 4.460 4.340 -0.000 0.000 0.210 268 L C 2.334 179.072 176.870 -0.219 0.000 1.081 268 L CA 2.461 56.964 54.840 -0.562 0.000 0.752 268 L CB -1.455 40.351 42.059 -0.422 0.000 0.896 268 L HN 0.966 nan 8.230 nan 0.000 0.433 269 G N -1.160 107.589 108.800 -0.085 0.000 2.422 269 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 269 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 269 G C 1.521 176.423 174.900 0.003 0.000 1.146 269 G CA 0.994 46.099 45.100 0.009 0.000 0.769 269 G HN 0.337 nan 8.290 nan 0.000 0.547 270 V N 0.868 120.779 119.914 -0.004 0.000 2.343 270 V HA -0.090 4.030 4.120 -0.000 0.000 0.247 270 V C 2.871 178.969 176.094 0.008 0.000 1.051 270 V CA 1.294 63.601 62.300 0.011 0.000 1.036 270 V CB -0.330 31.502 31.823 0.015 0.000 0.654 270 V HN 0.344 nan 8.190 nan 0.000 0.451 271 L N -0.614 120.585 121.223 -0.040 0.000 2.201 271 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 271 L C 2.479 179.267 176.870 -0.137 0.000 1.105 271 L CA 1.344 56.158 54.840 -0.043 0.000 0.775 271 L CB -0.456 41.528 42.059 -0.125 0.000 0.913 271 L HN 0.401 nan 8.230 nan 0.000 0.440 272 Q N -0.796 118.890 119.800 -0.190 0.000 2.435 272 Q HA -0.080 4.260 4.340 -0.000 0.000 0.207 272 Q C 2.108 178.189 176.000 0.135 0.000 0.956 272 Q CA 1.174 56.826 55.803 -0.251 0.000 0.917 272 Q CB 0.177 28.817 28.738 -0.164 0.000 0.997 272 Q HN 0.513 nan 8.270 nan 0.000 0.497 273 S N -0.803 114.949 115.700 0.087 0.000 2.548 273 S HA 0.010 4.480 4.470 -0.000 0.000 0.215 273 S C 0.189 174.853 174.600 0.106 0.000 0.976 273 S CA 0.297 58.561 58.200 0.107 0.000 0.908 273 S CB 0.400 63.628 63.200 0.047 0.000 0.781 273 S HN 0.222 nan 8.310 nan 0.000 0.519 274 D N -0.559 119.916 120.400 0.125 0.000 3.006 274 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 274 D C 0.515 176.852 176.300 0.061 0.000 1.075 274 D CA 0.886 54.950 54.000 0.106 0.000 1.000 274 D CB -1.721 39.133 40.800 0.090 0.000 1.097 274 D HN 0.477 nan 8.370 nan 0.000 0.426 275 L N 0.394 121.645 121.223 0.047 0.000 2.083 275 L HA 0.100 4.440 4.340 -0.000 0.000 0.209 275 L C 0.786 177.663 176.870 0.010 0.000 1.083 275 L CA 1.604 56.460 54.840 0.027 0.000 0.752 275 L CB 0.045 42.127 42.059 0.037 0.000 0.899 275 L HN 0.184 nan 8.230 nan 0.000 0.433 276 I N 0.676 121.248 120.570 0.004 0.000 2.312 276 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 276 I C -0.034 176.008 176.117 -0.125 0.000 1.008 276 I CA -0.280 60.958 61.300 -0.103 0.000 1.226 276 I CB 1.188 39.071 38.000 -0.195 0.000 1.371 276 I HN 0.167 nan 8.210 nan 0.000 0.468 277 Q N 6.168 125.888 119.800 -0.134 0.000 2.279 277 Q HA 0.383 4.723 4.340 -0.000 0.000 0.256 277 Q C -1.538 174.368 176.000 -0.157 0.000 0.937 277 Q CA -0.394 55.378 55.803 -0.053 0.000 0.933 277 Q CB 0.926 29.652 28.738 -0.020 0.000 1.189 277 Q HN 0.442 nan 8.270 nan 0.000 0.417 278 F N 2.905 122.912 119.950 0.096 0.000 2.421 278 F HA 0.450 4.977 4.527 -0.000 0.000 0.337 278 F C 0.177 176.069 175.800 0.153 0.000 1.105 278 F CA -0.495 57.606 58.000 0.169 0.000 1.049 278 F CB 1.563 40.685 39.000 0.205 0.000 1.139 278 F HN 0.391 nan 8.300 nan 0.000 0.479 279 K N 5.271 125.851 120.400 0.300 0.000 2.637 279 K HA 0.367 4.687 4.320 -0.000 0.000 0.248 279 K C -2.863 173.599 176.600 -0.230 0.000 0.971 279 K CA -2.000 54.325 56.287 0.063 0.000 0.858 279 K CB 1.884 34.393 32.500 0.014 0.000 1.170 279 K HN 0.205 nan 8.250 nan 0.000 0.443 280 P HA 0.060 nan 4.420 nan 0.000 0.275 280 P C -0.880 176.503 177.300 0.138 0.000 1.266 280 P CA -0.365 62.677 63.100 -0.096 0.000 0.793 280 P CB 0.736 32.352 31.700 -0.141 0.000 1.074 281 K N 0.226 120.698 120.400 0.119 0.000 2.469 281 K HA 0.109 4.429 4.320 -0.000 0.000 0.274 281 K C 0.448 177.122 176.600 0.123 0.000 0.983 281 K CA -0.121 56.254 56.287 0.146 0.000 0.974 281 K CB -0.175 32.370 32.500 0.075 0.000 0.913 281 K HN 0.366 nan 8.250 nan 0.000 0.493 282 L N 4.101 125.341 121.223 0.028 0.000 2.467 282 L HA 0.106 4.446 4.340 -0.000 0.000 0.270 282 L C -1.703 175.056 176.870 -0.185 0.000 1.205 282 L CA -1.776 52.971 54.840 -0.155 0.000 0.828 282 L CB -0.100 41.717 42.059 -0.405 0.000 1.101 282 L HN 0.467 nan 8.230 nan 0.000 0.479 283 P HA 0.055 nan 4.420 nan 0.000 0.272 283 P C 0.473 177.548 177.300 -0.375 0.000 1.230 283 P CA -0.275 62.663 63.100 -0.271 0.000 0.788 283 P CB 0.525 32.080 31.700 -0.242 0.000 0.949 284 T N 0.521 114.984 114.554 -0.152 0.000 2.699 284 T HA -0.147 4.202 4.350 -0.000 0.000 0.268 284 T C 1.533 176.184 174.700 -0.082 0.000 1.036 284 T CA 1.600 63.654 62.100 -0.077 0.000 1.147 284 T CB -0.552 68.333 68.868 0.028 0.000 0.862 284 T HN 0.632 nan 8.240 nan 0.000 0.446 285 W N 2.438 123.729 121.300 -0.015 0.000 2.374 285 W HA -0.054 4.606 4.660 -0.000 0.000 0.288 285 W C 1.885 178.358 176.519 -0.076 0.000 1.218 285 W CA 1.178 58.506 57.345 -0.028 0.000 1.245 285 W CB -0.797 28.649 29.460 -0.023 0.000 1.126 285 W HN 0.172 nan 8.180 nan 0.000 0.545 286 K N 1.675 121.434 120.400 -1.068 0.000 2.031 286 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 286 K C 1.995 178.290 176.600 -0.509 0.000 1.049 286 K CA 2.228 57.880 56.287 -1.060 0.000 0.939 286 K CB -0.874 30.741 32.500 -1.476 0.000 0.717 286 K HN 0.008 nan 8.250 nan 0.000 0.438 287 V N 1.803 121.493 119.914 -0.374 0.000 2.332 287 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 287 V C 2.448 178.556 176.094 0.023 0.000 1.055 287 V CA 2.082 64.305 62.300 -0.128 0.000 1.038 287 V CB -0.492 31.306 31.823 -0.042 0.000 0.651 287 V HN 0.329 nan 8.190 nan 0.000 0.450 288 R N -0.109 120.394 120.500 0.005 0.000 2.092 288 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 288 R C 2.400 178.730 176.300 0.050 0.000 1.119 288 R CA 1.385 57.529 56.100 0.073 0.000 0.970 288 R CB -0.530 29.817 30.300 0.078 0.000 0.864 288 R HN 0.544 nan 8.270 nan 0.000 0.440 289 A N 1.303 124.112 122.820 -0.018 0.000 1.930 289 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 289 A C 2.145 179.663 177.584 -0.109 0.000 1.175 289 A CA 0.940 52.949 52.037 -0.047 0.000 0.627 289 A CB -0.365 18.577 19.000 -0.095 0.000 0.815 289 A HN 0.140 nan 8.150 nan 0.000 0.443 290 I N -1.904 118.537 120.570 -0.214 0.000 2.179 290 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 290 I C 2.196 178.136 176.117 -0.294 0.000 1.088 290 I CA 1.537 62.636 61.300 -0.335 0.000 1.357 290 I CB -0.377 37.307 38.000 -0.527 0.000 1.051 290 I HN 0.417 nan 8.210 nan 0.000 0.409 291 Y N 0.398 120.673 120.300 -0.041 0.000 2.516 291 Y HA -0.096 4.454 4.550 -0.000 0.000 0.291 291 Y C 2.554 178.465 175.900 0.018 0.000 1.131 291 Y CA 0.616 58.711 58.100 -0.007 0.000 1.281 291 Y CB -0.176 38.277 38.460 -0.012 0.000 1.013 291 Y HN 0.200 nan 8.280 nan 0.000 0.554 292 Q N -0.931 118.955 119.800 0.143 0.000 2.245 292 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 292 Q C 0.130 176.195 176.000 0.108 0.000 0.955 292 Q CA 0.365 56.239 55.803 0.118 0.000 0.870 292 Q CB 0.101 28.906 28.738 0.111 0.000 0.945 292 Q HN 0.286 nan 8.270 nan 0.000 0.461 293 F N 1.323 121.232 119.950 -0.068 0.000 2.380 293 F HA 0.083 4.610 4.527 -0.000 0.000 0.325 293 F C 0.071 175.840 175.800 -0.052 0.000 1.136 293 F CA -0.495 57.449 58.000 -0.094 0.000 1.171 293 F CB 0.851 39.778 39.000 -0.122 0.000 1.230 293 F HN -0.143 nan 8.300 nan 0.000 0.554 294 D N 2.887 123.096 120.400 -0.318 0.000 2.163 294 D HA 0.289 4.928 4.640 -0.000 0.000 0.248 294 D C -0.830 175.448 176.300 -0.036 0.000 1.035 294 D CA -0.241 53.672 54.000 -0.146 0.000 0.872 294 D CB 1.685 42.358 40.800 -0.212 0.000 1.183 294 D HN 0.315 nan 8.370 nan 0.000 0.445 295 M N 2.526 122.127 119.600 0.001 0.000 2.047 295 M HA 0.550 5.030 4.480 -0.000 0.000 0.342 295 M C -0.824 175.450 176.300 -0.044 0.000 1.058 295 M CA -0.450 54.859 55.300 0.015 0.000 0.991 295 M CB 0.828 33.452 32.600 0.041 0.000 1.474 295 M HN 0.378 nan 8.290 nan 0.000 0.419 296 A N 4.135 126.878 122.820 -0.128 0.000 2.246 296 A HA 0.859 5.179 4.320 -0.000 0.000 0.291 296 A C -0.973 176.424 177.584 -0.312 0.000 1.103 296 A CA -0.653 51.252 52.037 -0.221 0.000 0.844 296 A CB 0.816 19.666 19.000 -0.250 0.000 1.136 296 A HN 0.713 nan 8.150 nan 0.000 0.500 297 V N -0.296 119.460 119.914 -0.265 0.000 2.686 297 V HA 0.433 4.553 4.120 -0.000 0.000 0.306 297 V C -1.389 174.662 176.094 -0.072 0.000 1.065 297 V CA -0.287 61.922 62.300 -0.152 0.000 0.894 297 V CB 1.362 33.156 31.823 -0.048 0.000 1.004 297 V HN 0.799 nan 8.190 nan 0.000 0.424 298 Y N 2.438 122.630 120.300 -0.180 0.000 2.329 298 Y HA 0.625 5.175 4.550 -0.000 0.000 0.328 298 Y C -0.109 175.861 175.900 0.118 0.000 0.992 298 Y CA -0.193 57.898 58.100 -0.015 0.000 1.151 298 Y CB 1.964 40.437 38.460 0.020 0.000 1.150 298 Y HN 0.663 nan 8.280 nan 0.000 0.450 299 T N 6.668 121.261 114.554 0.064 0.000 2.756 299 T HA 0.327 4.677 4.350 -0.000 0.000 0.290 299 T C -0.686 174.026 174.700 0.020 0.000 0.985 299 T CA -0.841 61.342 62.100 0.140 0.000 0.955 299 T CB 0.548 69.475 68.868 0.098 0.000 0.930 299 T HN 0.479 nan 8.240 nan 0.000 0.451 300 K N 3.656 124.142 120.400 0.144 0.000 2.250 300 K HA 0.379 4.699 4.320 -0.000 0.000 0.280 300 K C -0.341 176.179 176.600 -0.133 0.000 1.098 300 K CA -0.234 56.044 56.287 -0.015 0.000 0.916 300 K CB 0.467 33.083 32.500 0.193 0.000 1.209 300 K HN 0.568 nan 8.250 nan 0.000 0.461 301 I N 4.448 124.880 120.570 -0.230 0.000 2.301 301 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 301 I C -0.280 175.657 176.117 -0.300 0.000 1.046 301 I CA -0.574 60.626 61.300 -0.165 0.000 1.282 301 I CB 0.189 38.135 38.000 -0.090 0.000 1.409 301 I HN 0.302 nan 8.210 nan 0.000 0.484 302 F N 6.814 126.631 119.950 -0.222 0.000 2.385 302 F HA 0.589 5.115 4.527 -0.000 0.000 0.336 302 F C 0.093 175.735 175.800 -0.264 0.000 1.100 302 F CA -0.403 57.387 58.000 -0.351 0.000 1.116 302 F CB 1.015 39.486 39.000 -0.882 0.000 1.166 302 F HN 0.199 nan 8.300 nan 0.000 0.511 303 L N 2.736 124.114 121.223 0.259 0.000 2.422 303 L HA 0.503 4.843 4.340 -0.000 0.000 0.264 303 L C -0.734 176.346 176.870 0.350 0.000 0.984 303 L CA -0.858 54.138 54.840 0.260 0.000 0.819 303 L CB 2.423 44.582 42.059 0.166 0.000 1.330 303 L HN 0.491 nan 8.230 nan 0.000 0.410 304 K N 2.014 122.468 120.400 0.090 0.000 2.345 304 K HA 0.693 5.012 4.320 -0.000 0.000 0.255 304 K C -1.720 174.699 176.600 -0.302 0.000 0.934 304 K CA -0.420 55.866 56.287 -0.002 0.000 0.801 304 K CB 1.296 33.696 32.500 -0.167 0.000 1.137 304 K HN 0.316 nan 8.250 nan 0.000 0.424 305 F N 3.560 123.668 119.950 0.264 0.000 2.556 305 F HA 0.394 4.921 4.527 -0.000 0.000 0.327 305 F C -1.547 174.353 175.800 0.167 0.000 1.059 305 F CA -2.316 55.841 58.000 0.260 0.000 0.953 305 F CB 1.614 40.867 39.000 0.422 0.000 1.227 305 F HN 0.486 nan 8.300 nan 0.000 0.478 306 P HA -0.018 nan 4.420 nan 0.000 0.226 306 P C -0.848 176.540 177.300 0.147 0.000 1.153 306 P CA 0.920 64.127 63.100 0.178 0.000 0.777 306 P CB 0.198 31.985 31.700 0.145 0.000 0.794 307 R N -2.516 118.097 120.500 0.188 0.000 2.709 307 R HA 0.370 4.710 4.340 -0.000 0.000 0.270 307 R C -1.055 175.159 176.300 -0.143 0.000 1.038 307 R CA -1.133 54.980 56.100 0.022 0.000 0.872 307 R CB 0.828 31.127 30.300 -0.002 0.000 1.259 307 R HN -0.289 nan 8.270 nan 0.000 0.473 308 K N 1.475 121.574 120.400 -0.501 0.000 2.237 308 K HA 0.199 4.519 4.320 -0.000 0.000 0.270 308 K C -0.670 175.314 176.600 -1.026 0.000 1.015 308 K CA -0.285 55.187 56.287 -1.360 0.000 0.949 308 K CB 0.390 32.083 32.500 -1.345 0.000 0.976 308 K HN 0.676 nan 8.250 nan 0.000 0.472 309 F N 0.157 119.410 119.950 -1.161 0.000 3.031 309 F HA 0.323 4.850 4.527 -0.000 0.000 0.365 309 F C -0.943 174.364 175.800 -0.822 0.000 1.128 309 F CA -1.282 56.287 58.000 -0.719 0.000 1.068 309 F CB -0.622 38.072 39.000 -0.509 0.000 1.280 309 F HN 0.464 nan 8.300 nan 0.000 0.529 310 W N 1.047 121.726 121.300 -1.035 0.000 2.576 310 W HA 0.915 5.575 4.660 -0.000 0.000 0.360 310 W C -3.001 173.202 176.519 -0.526 0.000 1.109 310 W CA -3.075 53.674 57.345 -0.993 0.000 1.237 310 W CB -0.513 28.285 29.460 -1.104 0.000 1.369 310 W HN -0.336 nan 8.180 nan 0.000 0.609 311 P HA 0.158 nan 4.420 nan 0.000 0.271 311 P C -0.873 176.407 177.300 -0.032 0.000 1.218 311 P CA 0.001 63.047 63.100 -0.091 0.000 0.780 311 P CB 0.828 32.518 31.700 -0.016 0.000 0.901 312 E N 0.496 120.642 120.200 -0.090 0.000 2.343 312 E HA 0.704 5.054 4.350 -0.000 0.000 0.270 312 E C -0.265 176.284 176.600 -0.085 0.000 0.895 312 E CA -0.863 55.499 56.400 -0.064 0.000 0.767 312 E CB 2.145 31.792 29.700 -0.088 0.000 1.248 312 E HN 0.665 nan 8.360 nan 0.000 0.440 313 G N 1.455 110.198 108.800 -0.096 0.000 2.346 313 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.294 313 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.294 313 G C -1.234 173.573 174.900 -0.154 0.000 1.294 313 G CA -1.066 43.968 45.100 -0.110 0.000 0.962 313 G HN 0.429 nan 8.290 nan 0.000 0.508 314 K N 0.453 120.745 120.400 -0.181 0.000 2.472 314 K HA 0.401 4.721 4.320 -0.000 0.000 0.280 314 K C 1.506 177.833 176.600 -0.454 0.000 1.028 314 K CA 1.657 57.758 56.287 -0.309 0.000 1.045 314 K CB -0.092 32.239 32.500 -0.282 0.000 0.902 314 K HN 2.338 nan 8.250 nan 0.000 0.478 315 G N 3.890 112.311 108.800 -0.631 0.000 2.189 315 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 315 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 315 G C 0.774 175.607 174.900 -0.112 0.000 0.975 315 G CA 0.292 45.053 45.100 -0.565 0.000 0.644 315 G HN 0.664 nan 8.290 nan 0.000 0.537 316 R N 0.335 120.764 120.500 -0.119 0.000 2.275 316 R HA 0.158 4.498 4.340 -0.000 0.000 0.199 316 R C 2.003 178.291 176.300 -0.021 0.000 0.989 316 R CA 0.930 57.009 56.100 -0.036 0.000 1.016 316 R CB -0.365 29.897 30.300 -0.062 0.000 0.918 316 R HN 0.753 nan 8.270 nan 0.000 0.473 317 E N -0.070 120.046 120.200 -0.140 0.000 2.085 317 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 317 E C -0.541 175.782 176.600 -0.461 0.000 0.994 317 E CA 0.985 57.141 56.400 -0.407 0.000 0.801 317 E CB 0.144 29.427 29.700 -0.695 0.000 0.743 317 E HN 0.086 nan 8.360 nan 0.000 0.453 318 F N -0.016 120.043 119.950 0.182 0.000 2.469 318 F HA 0.393 4.920 4.527 -0.000 0.000 0.332 318 F C -0.408 175.640 175.800 0.412 0.000 1.103 318 F CA -1.172 56.980 58.000 0.253 0.000 0.979 318 F CB 1.443 40.602 39.000 0.266 0.000 1.137 318 F HN -0.098 nan 8.300 nan 0.000 0.463 319 F N 1.052 121.212 119.950 0.351 0.000 2.631 319 F HA 0.838 5.365 4.527 -0.000 0.000 0.308 319 F C -2.075 173.958 175.800 0.388 0.000 1.097 319 F CA -1.407 56.797 58.000 0.340 0.000 0.952 319 F CB 1.304 40.520 39.000 0.360 0.000 1.307 319 F HN 0.171 nan 8.300 nan 0.000 0.450 320 L N 2.378 123.893 121.223 0.487 0.000 2.333 320 L HA 0.493 4.833 4.340 -0.000 0.000 0.269 320 L C -1.545 175.647 176.870 0.536 0.000 1.010 320 L CA -1.241 53.837 54.840 0.397 0.000 0.818 320 L CB 2.153 44.353 42.059 0.234 0.000 1.306 320 L HN 0.739 nan 8.230 nan 0.000 0.430 321 Y N 1.488 121.995 120.300 0.346 0.000 2.334 321 Y HA 0.576 5.126 4.550 -0.000 0.000 0.336 321 Y C -0.014 176.035 175.900 0.248 0.000 0.960 321 Y CA -1.246 57.039 58.100 0.310 0.000 1.164 321 Y CB 1.606 40.265 38.460 0.331 0.000 1.155 321 Y HN 0.579 nan 8.280 nan 0.000 0.478 322 A N 5.159 127.886 122.820 -0.153 0.000 3.056 322 A HA 0.346 4.665 4.320 -0.000 0.000 0.274 322 A C 0.422 177.785 177.584 -0.368 0.000 1.661 322 A CA -0.036 51.907 52.037 -0.157 0.000 1.363 322 A CB -0.885 18.151 19.000 0.060 0.000 1.139 322 A HN 0.663 nan 8.150 nan 0.000 0.598 323 S N 0.810 116.238 115.700 -0.453 0.000 2.585 323 S HA 0.202 4.672 4.470 -0.000 0.000 0.273 323 S C 1.622 176.172 174.600 -0.083 0.000 1.339 323 S CA 0.120 58.156 58.200 -0.274 0.000 1.028 323 S CB 0.544 63.775 63.200 0.052 0.000 0.906 323 S HN 1.095 nan 8.310 nan 0.000 0.528 324 S N 2.965 118.643 115.700 -0.037 0.000 2.522 324 S HA 0.031 4.500 4.470 -0.000 0.000 0.227 324 S C 0.786 175.378 174.600 -0.013 0.000 0.986 324 S CA 0.074 58.266 58.200 -0.013 0.000 0.929 324 S CB -0.228 62.970 63.200 -0.004 0.000 0.769 324 S HN 0.726 nan 8.310 nan 0.000 0.529 325 R N 2.100 122.590 120.500 -0.017 0.000 2.204 325 R HA 0.311 4.651 4.340 -0.000 0.000 0.341 325 R C -0.079 176.226 176.300 0.009 0.000 1.035 325 R CA -0.713 55.370 56.100 -0.028 0.000 0.887 325 R CB 0.457 30.688 30.300 -0.115 0.000 1.114 325 R HN 0.247 nan 8.270 nan 0.000 0.473 326 R N 2.887 123.392 120.500 0.007 0.000 2.523 326 R HA -0.076 4.263 4.340 -0.000 0.000 0.281 326 R C 0.602 176.879 176.300 -0.037 0.000 0.969 326 R CA 1.906 58.011 56.100 0.009 0.000 1.093 326 R CB 0.122 30.455 30.300 0.054 0.000 0.917 326 R HN 1.003 nan 8.270 nan 0.000 0.408 327 G N 2.978 111.636 108.800 -0.237 0.000 2.162 327 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 327 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 327 G C -0.390 174.327 174.900 -0.305 0.000 0.976 327 G CA 0.437 45.200 45.100 -0.562 0.000 0.655 327 G HN 0.706 nan 8.290 nan 0.000 0.533 328 Y N 1.016 121.177 120.300 -0.232 0.000 2.486 328 Y HA 0.453 5.003 4.550 -0.000 0.000 0.348 328 Y C 1.138 177.043 175.900 0.008 0.000 1.000 328 Y CA -0.850 57.156 58.100 -0.157 0.000 1.253 328 Y CB -0.380 38.100 38.460 0.033 0.000 1.140 328 Y HN 0.350 nan 8.280 nan 0.000 0.526 329 Y N 3.071 123.191 120.300 -0.300 0.000 2.950 329 Y HA -0.327 4.223 4.550 -0.000 0.000 0.214 329 Y C 1.601 177.485 175.900 -0.025 0.000 1.153 329 Y CA 0.551 58.485 58.100 -0.277 0.000 0.966 329 Y CB -1.055 37.226 38.460 -0.299 0.000 1.195 329 Y HN 0.864 nan 8.280 nan 0.000 0.507 330 G N -0.689 108.076 108.800 -0.059 0.000 2.603 330 G HA2 0.217 4.177 3.960 -0.000 0.000 0.214 330 G HA3 0.217 4.177 3.960 -0.000 0.000 0.214 330 G C 0.174 175.121 174.900 0.078 0.000 1.140 330 G CA 0.606 45.735 45.100 0.048 0.000 0.800 330 G HN 0.197 nan 8.290 nan 0.000 0.533 331 V N 0.706 120.521 119.914 -0.164 0.000 2.378 331 V HA 0.512 4.632 4.120 -0.000 0.000 0.288 331 V C -1.151 174.680 176.094 -0.439 0.000 1.016 331 V CA -1.047 61.133 62.300 -0.199 0.000 0.840 331 V CB 0.947 32.562 31.823 -0.345 0.000 0.994 331 V HN 0.275 nan 8.190 nan 0.000 0.431 332 W N 2.669 123.727 121.300 -0.404 0.000 2.639 332 W HA 0.768 5.428 4.660 -0.000 0.000 0.347 332 W C 0.013 176.183 176.519 -0.582 0.000 1.067 332 W CA -0.421 56.503 57.345 -0.703 0.000 1.218 332 W CB 1.557 29.983 29.460 -1.723 0.000 1.393 332 W HN 0.452 nan 8.180 nan 0.000 0.557 333 Q N 1.712 121.363 119.800 -0.248 0.000 2.345 333 Q HA 0.381 4.721 4.340 -0.000 0.000 0.275 333 Q C -1.370 174.240 176.000 -0.651 0.000 1.063 333 Q CA -0.771 54.803 55.803 -0.381 0.000 0.819 333 Q CB 2.436 31.001 28.738 -0.288 0.000 1.356 333 Q HN 0.556 nan 8.270 nan 0.000 0.418 334 E N 1.585 121.346 120.200 -0.732 0.000 2.288 334 E HA 0.397 4.747 4.350 -0.000 0.000 0.268 334 E C -1.305 174.805 176.600 -0.816 0.000 0.885 334 E CA -0.635 55.351 56.400 -0.689 0.000 0.767 334 E CB 0.907 30.390 29.700 -0.362 0.000 1.220 334 E HN 0.482 nan 8.360 nan 0.000 0.427 335 F N 1.547 121.471 119.950 -0.044 0.000 2.983 335 F HA 0.208 4.735 4.527 -0.000 0.000 0.307 335 F C 1.122 176.838 175.800 -0.140 0.000 1.218 335 F CA -0.508 57.402 58.000 -0.150 0.000 1.323 335 F CB 0.199 39.213 39.000 0.024 0.000 0.989 335 F HN 0.655 nan 8.300 nan 0.000 0.509 336 E N 0.345 120.534 120.200 -0.018 0.000 2.130 336 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 336 E C 1.448 177.970 176.600 -0.129 0.000 0.998 336 E CA 1.469 57.854 56.400 -0.025 0.000 0.806 336 E CB -0.176 29.493 29.700 -0.051 0.000 0.738 336 E HN 0.486 nan 8.360 nan 0.000 0.459 337 K N 0.254 120.478 120.400 -0.295 0.000 2.098 337 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 337 K C 2.304 178.549 176.600 -0.592 0.000 1.051 337 K CA 1.160 57.158 56.287 -0.481 0.000 0.957 337 K CB 0.048 32.041 32.500 -0.846 0.000 0.738 337 K HN 0.007 nan 8.250 nan 0.000 0.447 338 Q N -0.238 119.157 119.800 -0.674 0.000 2.046 338 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 338 Q C 0.044 175.705 176.000 -0.565 0.000 0.975 338 Q CA 1.443 56.791 55.803 -0.758 0.000 0.836 338 Q CB 0.105 28.160 28.738 -1.139 0.000 0.896 338 Q HN 0.359 nan 8.270 nan 0.000 0.428 339 Y N -0.422 119.902 120.300 0.041 0.000 2.584 339 Y HA 0.373 4.923 4.550 -0.000 0.000 0.358 339 Y C -2.276 173.673 175.900 0.081 0.000 1.028 339 Y CA -2.946 55.188 58.100 0.058 0.000 1.148 339 Y CB 0.786 39.270 38.460 0.040 0.000 1.126 339 Y HN -0.015 nan 8.280 nan 0.000 0.658 340 P HA -0.037 nan 4.420 nan 0.000 0.265 340 P C 0.234 177.602 177.300 0.112 0.000 1.193 340 P CA 0.765 63.922 63.100 0.095 0.000 0.765 340 P CB 0.601 32.330 31.700 0.048 0.000 0.823 341 D N 0.609 121.066 120.400 0.096 0.000 2.978 341 D HA -0.260 4.380 4.640 -0.000 0.000 0.205 341 D C 0.996 177.362 176.300 0.110 0.000 1.093 341 D CA 1.506 55.552 54.000 0.077 0.000 1.006 341 D CB -1.358 39.467 40.800 0.040 0.000 1.116 341 D HN 0.524 nan 8.370 nan 0.000 0.419 342 A N 0.605 123.529 122.820 0.174 0.000 2.066 342 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 342 A C 1.060 178.795 177.584 0.253 0.000 1.157 342 A CA 1.370 53.519 52.037 0.186 0.000 0.670 342 A CB 0.036 19.153 19.000 0.194 0.000 0.804 342 A HN 0.288 nan 8.150 nan 0.000 0.453 343 N N -1.613 117.300 118.700 0.354 0.000 2.754 343 N HA -0.122 4.618 4.740 -0.000 0.000 0.248 343 N C -0.649 175.252 175.510 0.651 0.000 1.093 343 N CA 1.049 54.417 53.050 0.530 0.000 0.699 343 N CB -1.852 36.862 38.487 0.378 0.000 1.016 343 N HN 0.261 nan 8.380 nan 0.000 0.552 344 V N 0.590 120.851 119.914 0.578 0.000 2.581 344 V HA 0.606 4.726 4.120 -0.000 0.000 0.303 344 V C 0.594 176.963 176.094 0.459 0.000 1.041 344 V CA -0.668 61.975 62.300 0.571 0.000 0.907 344 V CB 2.454 34.613 31.823 0.559 0.000 0.994 344 V HN 0.143 nan 8.190 nan 0.000 0.442 345 L N 3.981 125.456 121.223 0.421 0.000 2.354 345 L HA 0.649 4.989 4.340 -0.000 0.000 0.264 345 L C -1.318 175.751 176.870 0.333 0.000 1.008 345 L CA -0.895 54.061 54.840 0.193 0.000 0.819 345 L CB 2.203 44.348 42.059 0.144 0.000 1.339 345 L HN 0.444 nan 8.230 nan 0.000 0.420 346 L N 2.518 123.838 121.223 0.162 0.000 2.376 346 L HA 0.635 4.975 4.340 -0.000 0.000 0.275 346 L C -1.179 175.494 176.870 -0.329 0.000 0.987 346 L CA -0.345 54.443 54.840 -0.086 0.000 0.828 346 L CB 1.821 43.913 42.059 0.055 0.000 1.249 346 L HN 0.296 nan 8.230 nan 0.000 0.409 347 V N 4.876 124.443 119.914 -0.579 0.000 2.513 347 V HA 0.719 4.839 4.120 -0.000 0.000 0.299 347 V C -0.372 175.415 176.094 -0.511 0.000 1.035 347 V CA 0.021 61.744 62.300 -0.961 0.000 0.889 347 V CB 2.160 32.981 31.823 -1.670 0.000 0.988 347 V HN 0.941 nan 8.190 nan 0.000 0.440 348 T N 6.324 120.630 114.554 -0.414 0.000 2.823 348 T HA 0.694 5.044 4.350 -0.000 0.000 0.279 348 T C -0.468 174.097 174.700 -0.225 0.000 0.998 348 T CA -0.296 61.636 62.100 -0.281 0.000 0.994 348 T CB 1.481 70.234 68.868 -0.191 0.000 0.960 348 T HN 1.015 nan 8.240 nan 0.000 0.448 349 V N 0.395 120.188 119.914 -0.202 0.000 3.141 349 V HA 1.033 5.153 4.120 -0.000 0.000 0.312 349 V C -0.337 175.720 176.094 -0.062 0.000 1.157 349 V CA -0.857 61.374 62.300 -0.114 0.000 1.041 349 V CB 1.866 33.560 31.823 -0.216 0.000 1.071 349 V HN 1.065 nan 8.190 nan 0.000 0.441 350 T N -2.248 112.329 114.554 0.039 0.000 2.754 350 T HA 0.633 4.983 4.350 -0.000 0.000 0.296 350 T C 0.045 174.745 174.700 0.000 0.000 1.205 350 T CA 0.515 62.630 62.100 0.026 0.000 1.009 350 T CB 1.411 70.318 68.868 0.066 0.000 1.368 350 T HN 1.678 nan 8.240 nan 0.000 0.509 351 D N 0.405 120.777 120.400 -0.047 0.000 3.740 351 D HA -0.285 4.355 4.640 -0.000 0.000 0.147 351 D C 1.295 177.515 176.300 -0.133 0.000 0.885 351 D CA 2.262 56.207 54.000 -0.091 0.000 1.051 351 D CB -1.064 39.723 40.800 -0.021 0.000 0.480 351 D HN 0.831 nan 8.370 nan 0.000 0.469 352 E N -0.324 119.822 120.200 -0.090 0.000 2.077 352 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 352 E C 1.995 178.539 176.600 -0.093 0.000 0.989 352 E CA 1.234 57.572 56.400 -0.105 0.000 0.800 352 E CB -0.146 29.523 29.700 -0.052 0.000 0.746 352 E HN 0.351 nan 8.360 nan 0.000 0.452 353 E N 0.404 120.568 120.200 -0.060 0.000 2.106 353 E HA -0.106 4.243 4.350 -0.000 0.000 0.192 353 E C 2.242 178.794 176.600 -0.080 0.000 0.984 353 E CA 0.636 56.992 56.400 -0.073 0.000 0.806 353 E CB -0.140 29.486 29.700 -0.122 0.000 0.750 353 E HN 0.059 nan 8.360 nan 0.000 0.458 354 S N 0.741 116.391 115.700 -0.082 0.000 2.359 354 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 354 S C 1.917 176.478 174.600 -0.066 0.000 1.035 354 S CA 1.063 59.234 58.200 -0.049 0.000 1.018 354 S CB -0.128 63.048 63.200 -0.039 0.000 0.876 354 S HN 0.246 nan 8.310 nan 0.000 0.448 355 R N 0.658 121.013 120.500 -0.241 0.000 2.115 355 R HA 0.027 4.367 4.340 -0.000 0.000 0.230 355 R C 2.575 178.838 176.300 -0.062 0.000 1.111 355 R CA 0.942 56.807 56.100 -0.391 0.000 0.976 355 R CB -0.197 29.604 30.300 -0.832 0.000 0.870 355 R HN 0.324 nan 8.270 nan 0.000 0.445 356 R N 1.172 121.646 120.500 -0.043 0.000 2.066 356 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 356 R C 2.087 178.438 176.300 0.086 0.000 1.131 356 R CA 1.282 57.404 56.100 0.037 0.000 0.955 356 R CB -0.166 30.151 30.300 0.028 0.000 0.851 356 R HN 0.145 nan 8.270 nan 0.000 0.432 357 I N 1.061 121.673 120.570 0.070 0.000 2.286 357 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 357 I C 1.988 178.183 176.117 0.130 0.000 1.115 357 I CA 1.341 62.701 61.300 0.100 0.000 1.392 357 I CB -0.209 37.834 38.000 0.073 0.000 1.065 357 I HN 0.311 nan 8.210 nan 0.000 0.418 358 E N 0.427 120.728 120.200 0.168 0.000 2.265 358 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 358 E C 1.662 178.376 176.600 0.190 0.000 0.996 358 E CA 0.806 57.331 56.400 0.207 0.000 0.832 358 E CB -0.038 29.872 29.700 0.351 0.000 0.756 358 E HN 0.606 nan 8.360 nan 0.000 0.491 359 Q N 0.410 120.332 119.800 0.203 0.000 2.365 359 Q HA -0.004 4.336 4.340 -0.000 0.000 0.203 359 Q C 0.458 176.528 176.000 0.116 0.000 0.929 359 Q CA 0.100 56.002 55.803 0.165 0.000 0.948 359 Q CB 0.273 29.126 28.738 0.192 0.000 1.043 359 Q HN 0.303 nan 8.270 nan 0.000 0.505 360 Q N -0.885 118.981 119.800 0.109 0.000 2.552 360 Q HA 0.544 4.883 4.340 -0.000 0.000 0.289 360 Q C -0.508 175.543 176.000 0.085 0.000 1.097 360 Q CA -0.929 54.930 55.803 0.093 0.000 0.812 360 Q CB 1.195 29.994 28.738 0.101 0.000 1.460 360 Q HN 0.006 nan 8.270 nan 0.000 0.452 361 S N -0.196 115.548 115.700 0.074 0.000 2.614 361 S HA 0.095 4.565 4.470 -0.000 0.000 0.265 361 S C 0.035 174.678 174.600 0.072 0.000 1.303 361 S CA -0.048 58.192 58.200 0.066 0.000 1.000 361 S CB 0.684 63.917 63.200 0.056 0.000 0.935 361 S HN 0.649 nan 8.310 nan 0.000 0.551 362 D N 0.604 121.043 120.400 0.065 0.000 2.144 362 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 362 D C 1.787 178.126 176.300 0.064 0.000 0.984 362 D CA 1.559 55.600 54.000 0.067 0.000 0.834 362 D CB -0.301 40.536 40.800 0.063 0.000 0.955 362 D HN 0.870 nan 8.370 nan 0.000 0.465 363 E N 0.579 120.813 120.200 0.058 0.000 2.077 363 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 363 E C 1.797 178.433 176.600 0.060 0.000 0.989 363 E CA 0.929 57.361 56.400 0.053 0.000 0.800 363 E CB 0.059 29.787 29.700 0.047 0.000 0.746 363 E HN 0.335 nan 8.360 nan 0.000 0.452 364 Q N -0.218 119.623 119.800 0.069 0.000 2.084 364 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 364 Q C 2.244 178.302 176.000 0.096 0.000 0.978 364 Q CA 1.992 57.844 55.803 0.082 0.000 0.844 364 Q CB -0.091 28.699 28.738 0.087 0.000 0.898 364 Q HN 0.279 nan 8.270 nan 0.000 0.426 365 T N 1.043 115.657 114.554 0.100 0.000 2.821 365 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 365 T C 1.700 176.426 174.700 0.043 0.000 1.046 365 T CA 1.285 63.454 62.100 0.115 0.000 1.139 365 T CB -0.087 68.856 68.868 0.126 0.000 0.871 365 T HN 0.223 nan 8.240 nan 0.000 0.454 366 K N 1.113 121.539 120.400 0.043 0.000 2.057 366 K HA -0.019 4.300 4.320 -0.000 0.000 0.207 366 K C 2.434 179.047 176.600 0.022 0.000 1.049 366 K CA 1.208 57.511 56.287 0.026 0.000 0.931 366 K CB -0.295 32.229 32.500 0.040 0.000 0.714 366 K HN 0.270 nan 8.250 nan 0.000 0.440 367 A N 1.112 123.956 122.820 0.040 0.000 1.930 367 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 367 A C 1.817 179.423 177.584 0.036 0.000 1.175 367 A CA 1.667 53.731 52.037 0.045 0.000 0.627 367 A CB -0.445 18.589 19.000 0.057 0.000 0.815 367 A HN 0.467 nan 8.150 nan 0.000 0.443 368 E N -0.336 119.890 120.200 0.042 0.000 2.077 368 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 368 E C 1.816 178.326 176.600 -0.150 0.000 0.989 368 E CA 1.213 57.646 56.400 0.054 0.000 0.800 368 E CB -0.273 29.542 29.700 0.192 0.000 0.746 368 E HN 0.699 nan 8.360 nan 0.000 0.452 369 I N 0.618 120.999 120.570 -0.315 0.000 2.315 369 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 369 I C 2.201 178.271 176.117 -0.077 0.000 1.117 369 I CA 0.568 61.640 61.300 -0.381 0.000 1.404 369 I CB -0.086 37.743 38.000 -0.286 0.000 1.071 369 I HN 0.173 nan 8.210 nan 0.000 0.419 370 M N -0.170 119.431 119.600 0.001 0.000 2.213 370 M HA -0.219 4.261 4.480 -0.000 0.000 0.263 370 M C 2.212 178.512 176.300 -0.000 0.000 1.062 370 M CA 1.678 57.007 55.300 0.049 0.000 1.105 370 M CB -1.184 31.457 32.600 0.068 0.000 1.385 370 M HN 0.311 nan 8.290 nan 0.000 0.417 371 Q N -0.651 119.150 119.800 0.002 0.000 2.119 371 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 371 Q C 2.245 178.236 176.000 -0.016 0.000 0.972 371 Q CA 1.195 57.008 55.803 0.017 0.000 0.847 371 Q CB 0.015 28.795 28.738 0.071 0.000 0.903 371 Q HN 0.313 nan 8.270 nan 0.000 0.433 372 V N 0.937 120.813 119.914 -0.063 0.000 2.307 372 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 372 V C 2.173 178.082 176.094 -0.308 0.000 1.045 372 V CA 1.448 63.617 62.300 -0.217 0.000 1.024 372 V CB -0.414 31.240 31.823 -0.281 0.000 0.651 372 V HN 0.355 nan 8.190 nan 0.000 0.449 373 L N -0.571 120.537 121.223 -0.193 0.000 2.079 373 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 373 L C 2.753 179.567 176.870 -0.094 0.000 1.081 373 L CA 1.716 56.470 54.840 -0.143 0.000 0.752 373 L CB -0.554 41.493 42.059 -0.019 0.000 0.896 373 L HN 0.255 nan 8.230 nan 0.000 0.433 374 R N -0.099 120.340 120.500 -0.101 0.000 2.092 374 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 374 R C 2.277 178.539 176.300 -0.063 0.000 1.119 374 R CA 1.134 57.186 56.100 -0.080 0.000 0.970 374 R CB -0.147 30.117 30.300 -0.060 0.000 0.864 374 R HN 0.331 nan 8.270 nan 0.000 0.440 375 K N 0.063 120.418 120.400 -0.074 0.000 2.155 375 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 375 K C 2.027 178.579 176.600 -0.081 0.000 1.052 375 K CA 1.226 57.493 56.287 -0.034 0.000 0.948 375 K CB 0.045 32.569 32.500 0.040 0.000 0.728 375 K HN 0.135 nan 8.250 nan 0.000 0.448 376 M N -0.598 118.853 119.600 -0.248 0.000 2.200 376 M HA -0.041 4.439 4.480 -0.000 0.000 0.265 376 M C 0.226 176.137 176.300 -0.647 0.000 1.066 376 M CA 1.365 56.379 55.300 -0.478 0.000 1.127 376 M CB 0.278 32.284 32.600 -0.990 0.000 1.379 376 M HN -0.044 nan 8.290 nan 0.000 0.420 377 F N 0.210 120.114 119.950 -0.076 0.000 2.532 377 F HA 0.274 4.801 4.527 -0.000 0.000 0.313 377 F C -1.573 174.188 175.800 -0.065 0.000 1.301 377 F CA -1.915 56.059 58.000 -0.044 0.000 1.154 377 F CB -0.066 38.893 39.000 -0.069 0.000 1.335 377 F HN -0.035 nan 8.300 nan 0.000 0.542 378 P HA -0.139 nan 4.420 nan 0.000 0.218 378 P C 1.706 179.024 177.300 0.030 0.000 1.148 378 P CA 1.347 64.460 63.100 0.021 0.000 0.822 378 P CB 0.255 31.959 31.700 0.005 0.000 0.784 379 G N -0.284 108.551 108.800 0.058 0.000 2.572 379 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.216 379 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.216 379 G C 0.766 175.683 174.900 0.027 0.000 1.133 379 G CA 0.248 45.371 45.100 0.039 0.000 0.791 379 G HN 0.248 nan 8.290 nan 0.000 0.538 380 K N 0.576 120.999 120.400 0.038 0.000 2.148 380 K HA 0.329 4.649 4.320 -0.000 0.000 0.239 380 K C -1.212 175.347 176.600 -0.068 0.000 1.018 380 K CA -0.965 55.313 56.287 -0.015 0.000 0.923 380 K CB 0.843 33.333 32.500 -0.017 0.000 1.117 380 K HN -0.116 nan 8.250 nan 0.000 0.477 381 D N 1.246 121.594 120.400 -0.086 0.000 2.443 381 D HA 0.172 4.812 4.640 -0.000 0.000 0.221 381 D C -1.061 175.134 176.300 -0.174 0.000 1.097 381 D CA -0.545 53.398 54.000 -0.094 0.000 0.865 381 D CB 0.651 41.419 40.800 -0.054 0.000 1.034 381 D HN 0.039 nan 8.370 nan 0.000 0.511 382 V N 6.998 126.747 119.914 -0.275 0.000 2.408 382 V HA 0.273 4.393 4.120 -0.000 0.000 0.267 382 V C -1.689 174.257 176.094 -0.247 0.000 1.047 382 V CA -1.154 60.824 62.300 -0.537 0.000 0.937 382 V CB 1.091 32.482 31.823 -0.721 0.000 0.999 382 V HN 0.488 nan 8.190 nan 0.000 0.472 383 P HA 0.260 nan 4.420 nan 0.000 0.277 383 P C -0.589 176.850 177.300 0.232 0.000 1.240 383 P CA -0.537 62.619 63.100 0.094 0.000 0.798 383 P CB 0.970 32.791 31.700 0.201 0.000 0.979 384 D N 0.233 120.743 120.400 0.183 0.000 2.423 384 D HA 0.289 4.929 4.640 -0.000 0.000 0.238 384 D C 0.343 176.790 176.300 0.245 0.000 1.142 384 D CA 0.411 54.535 54.000 0.206 0.000 0.884 384 D CB 0.356 41.220 40.800 0.108 0.000 1.199 384 D HN 0.372 nan 8.370 nan 0.000 0.438 385 A N 2.055 124.950 122.820 0.125 0.000 2.477 385 A HA 0.167 4.486 4.320 -0.000 0.000 0.246 385 A C 1.316 178.833 177.584 -0.112 0.000 1.078 385 A CA -0.067 51.794 52.037 -0.294 0.000 0.770 385 A CB 0.543 19.213 19.000 -0.550 0.000 1.011 385 A HN 0.636 nan 8.150 nan 0.000 0.494 386 T N 0.552 115.030 114.554 -0.127 0.000 3.014 386 T HA 0.055 4.404 4.350 -0.000 0.000 0.263 386 T C 0.138 174.796 174.700 -0.069 0.000 1.078 386 T CA 1.567 63.632 62.100 -0.058 0.000 1.135 386 T CB -0.158 68.688 68.868 -0.036 0.000 0.895 386 T HN 0.797 nan 8.240 nan 0.000 0.480 387 D N -0.767 119.583 120.400 -0.084 0.000 2.655 387 D HA 0.515 5.155 4.640 -0.000 0.000 0.229 387 D C -1.639 174.792 176.300 0.218 0.000 1.229 387 D CA -0.573 53.436 54.000 0.016 0.000 0.807 387 D CB 1.883 42.598 40.800 -0.141 0.000 1.514 387 D HN 0.126 nan 8.370 nan 0.000 0.444 388 I N 1.730 122.481 120.570 0.302 0.000 2.802 388 I HA 0.580 4.750 4.170 -0.000 0.000 0.298 388 I C -2.097 174.146 176.117 0.210 0.000 1.176 388 I CA -0.972 60.480 61.300 0.254 0.000 1.025 388 I CB 1.965 40.029 38.000 0.107 0.000 1.243 388 I HN 0.313 nan 8.210 nan 0.000 0.424 389 L N 8.079 129.292 121.223 -0.016 0.000 2.406 389 L HA 0.596 4.936 4.340 -0.000 0.000 0.272 389 L C -1.692 175.188 176.870 0.017 0.000 0.980 389 L CA -0.399 54.416 54.840 -0.041 0.000 0.831 389 L CB 1.739 43.595 42.059 -0.338 0.000 1.253 389 L HN 0.323 nan 8.230 nan 0.000 0.406 390 V N 6.948 126.890 119.914 0.046 0.000 2.284 390 V HA 0.451 4.571 4.120 -0.000 0.000 0.274 390 V C -2.043 174.086 176.094 0.058 0.000 1.023 390 V CA -1.298 61.040 62.300 0.064 0.000 0.808 390 V CB 1.012 32.877 31.823 0.070 0.000 1.035 390 V HN 0.718 nan 8.190 nan 0.000 0.445 391 P HA 0.271 nan 4.420 nan 0.000 0.268 391 P C -0.106 177.194 177.300 -0.001 0.000 1.204 391 P CA -0.083 63.009 63.100 -0.014 0.000 0.768 391 P CB 0.446 32.222 31.700 0.127 0.000 0.842 392 R N 2.324 122.760 120.500 -0.108 0.000 3.472 392 R HA 0.157 4.497 4.340 -0.000 0.000 0.322 392 R C 0.391 176.728 176.300 0.062 0.000 1.330 392 R CA -0.125 55.993 56.100 0.031 0.000 1.387 392 R CB -0.137 30.177 30.300 0.022 0.000 1.446 392 R HN 0.627 nan 8.270 nan 0.000 0.628 393 W N -0.311 121.084 121.300 0.158 0.000 2.338 393 W HA -0.212 4.448 4.660 -0.000 0.000 0.304 393 W C 1.876 178.535 176.519 0.233 0.000 1.212 393 W CA 0.517 57.961 57.345 0.164 0.000 1.264 393 W CB -0.152 29.389 29.460 0.135 0.000 1.142 393 W HN 0.522 nan 8.180 nan 0.000 0.512 394 W N 0.899 122.362 121.300 0.271 0.000 2.388 394 W HA -0.144 4.516 4.660 -0.000 0.000 0.294 394 W C 2.136 178.728 176.519 0.122 0.000 1.212 394 W CA 1.990 59.437 57.345 0.171 0.000 1.271 394 W CB -0.698 28.830 29.460 0.114 0.000 1.126 394 W HN -0.347 nan 8.180 nan 0.000 0.535 395 S N -0.160 115.519 115.700 -0.034 0.000 2.481 395 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 395 S C 0.282 174.764 174.600 -0.198 0.000 0.996 395 S CA 0.684 58.699 58.200 -0.308 0.000 0.942 395 S CB -0.504 62.611 63.200 -0.142 0.000 0.768 395 S HN 0.182 nan 8.310 nan 0.000 0.520 396 D N 2.001 122.377 120.400 -0.040 0.000 2.339 396 D HA 0.036 4.675 4.640 -0.000 0.000 0.256 396 D C 1.257 177.502 176.300 -0.092 0.000 1.214 396 D CA -0.378 53.602 54.000 -0.034 0.000 0.877 396 D CB 0.705 41.606 40.800 0.169 0.000 1.111 396 D HN 0.311 nan 8.370 nan 0.000 0.478 397 R N 3.163 123.461 120.500 -0.336 0.000 2.249 397 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 397 R C 1.074 177.182 176.300 -0.320 0.000 1.121 397 R CA 1.149 57.026 56.100 -0.371 0.000 0.997 397 R CB -0.427 29.591 30.300 -0.470 0.000 0.867 397 R HN 0.372 nan 8.270 nan 0.000 0.465 398 F N -1.019 118.874 119.950 -0.095 0.000 2.732 398 F HA 0.221 4.748 4.527 -0.000 0.000 0.303 398 F C 0.602 175.931 175.800 -0.786 0.000 1.110 398 F CA -0.203 57.557 58.000 -0.400 0.000 1.355 398 F CB 0.360 39.046 39.000 -0.524 0.000 1.081 398 F HN -0.054 nan 8.300 nan 0.000 0.565 399 Y N -1.809 118.639 120.300 0.247 0.000 2.844 399 Y HA 0.145 4.695 4.550 -0.000 0.000 0.256 399 Y C 0.811 176.825 175.900 0.189 0.000 1.134 399 Y CA -0.734 57.526 58.100 0.266 0.000 1.209 399 Y CB 0.210 38.947 38.460 0.463 0.000 1.418 399 Y HN -0.379 nan 8.280 nan 0.000 0.459 400 K N 1.232 121.821 120.400 0.314 0.000 3.035 400 K HA -0.129 4.191 4.320 -0.000 0.000 0.262 400 K C 0.136 176.941 176.600 0.343 0.000 1.024 400 K CA 1.140 57.561 56.287 0.223 0.000 0.748 400 K CB -1.775 30.798 32.500 0.121 0.000 1.247 400 K HN 0.814 nan 8.250 nan 0.000 0.482 401 G N -2.294 106.739 108.800 0.388 0.000 2.369 401 G HA2 0.169 4.128 3.960 -0.000 0.000 0.293 401 G HA3 0.169 4.128 3.960 -0.000 0.000 0.293 401 G C 0.350 175.325 174.900 0.124 0.000 1.301 401 G CA 0.448 45.697 45.100 0.249 0.000 0.913 401 G HN 0.211 nan 8.290 nan 0.000 0.540 402 T N -2.752 111.718 114.554 -0.141 0.000 3.019 402 T HA 0.628 4.978 4.350 -0.000 0.000 0.247 402 T C 0.335 174.940 174.700 -0.160 0.000 0.992 402 T CA 1.465 63.371 62.100 -0.325 0.000 1.036 402 T CB 0.210 68.795 68.868 -0.470 0.000 1.063 402 T HN 1.910 nan 8.240 nan 0.000 0.476 403 F N 0.794 120.712 119.950 -0.054 0.000 2.725 403 F HA 0.724 5.251 4.527 -0.000 0.000 0.309 403 F C -0.430 175.387 175.800 0.028 0.000 1.132 403 F CA -1.605 56.369 58.000 -0.043 0.000 0.957 403 F CB 0.518 39.428 39.000 -0.149 0.000 1.286 403 F HN 0.122 nan 8.300 nan 0.000 0.440 404 S N 1.208 117.119 115.700 0.352 0.000 2.600 404 S HA 0.618 5.088 4.470 -0.000 0.000 0.265 404 S C -0.687 174.099 174.600 0.310 0.000 1.325 404 S CA -0.215 58.178 58.200 0.323 0.000 1.002 404 S CB 1.367 64.886 63.200 0.532 0.000 0.921 404 S HN 0.957 nan 8.310 nan 0.000 0.554 405 N N -0.461 118.281 118.700 0.071 0.000 2.277 405 N HA 0.285 5.025 4.740 -0.000 0.000 0.286 405 N C -2.128 173.096 175.510 -0.476 0.000 1.140 405 N CA -0.623 52.421 53.050 -0.011 0.000 0.799 405 N CB 1.206 39.714 38.487 0.033 0.000 1.596 405 N HN 0.794 nan 8.380 nan 0.000 0.473 406 W N 5.980 126.950 121.300 -0.550 0.000 2.342 406 W HA 0.478 5.138 4.660 -0.000 0.000 0.310 406 W C -2.610 173.620 176.519 -0.481 0.000 1.128 406 W CA -1.974 54.937 57.345 -0.723 0.000 1.322 406 W CB 0.563 29.863 29.460 -0.267 0.000 1.251 406 W HN 0.415 nan 8.180 nan 0.000 0.439 407 P HA 0.086 nan 4.420 nan 0.000 0.287 407 P C -0.523 176.838 177.300 0.101 0.000 1.270 407 P CA -0.388 62.684 63.100 -0.047 0.000 0.844 407 P CB 2.362 33.985 31.700 -0.128 0.000 1.068 408 V N 2.099 122.028 119.914 0.026 0.000 2.673 408 V HA 0.350 4.470 4.120 -0.000 0.000 0.303 408 V C 1.312 177.446 176.094 0.068 0.000 1.046 408 V CA 2.151 64.473 62.300 0.036 0.000 1.126 408 V CB -0.433 31.381 31.823 -0.015 0.000 0.934 408 V HN 1.036 nan 8.190 nan 0.000 0.487 409 G N 4.350 113.212 108.800 0.103 0.000 2.391 409 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.204 409 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.204 409 G C -0.007 174.991 174.900 0.163 0.000 1.012 409 G CA -0.043 45.119 45.100 0.103 0.000 0.651 409 G HN 1.238 nan 8.290 nan 0.000 0.494 410 V N 3.714 123.774 119.914 0.244 0.000 2.432 410 V HA 0.550 4.670 4.120 -0.000 0.000 0.275 410 V C 0.455 176.841 176.094 0.486 0.000 1.043 410 V CA -0.221 62.260 62.300 0.301 0.000 0.925 410 V CB 1.235 33.190 31.823 0.219 0.000 0.985 410 V HN 0.733 nan 8.190 nan 0.000 0.466 411 N N 4.851 123.779 118.700 0.380 0.000 2.604 411 N HA 0.285 5.025 4.740 -0.000 0.000 0.297 411 N C 0.880 176.710 175.510 0.533 0.000 1.266 411 N CA -0.953 52.358 53.050 0.435 0.000 0.961 411 N CB 0.509 39.165 38.487 0.282 0.000 1.166 411 N HN 0.333 nan 8.380 nan 0.000 0.601 412 R N -0.740 120.061 120.500 0.502 0.000 2.081 412 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 412 R C 1.912 178.407 176.300 0.325 0.000 1.131 412 R CA 1.421 57.821 56.100 0.501 0.000 0.960 412 R CB -1.405 29.098 30.300 0.339 0.000 0.856 412 R HN 0.718 nan 8.270 nan 0.000 0.436 413 Y N 0.799 121.194 120.300 0.159 0.000 2.181 413 Y HA -0.127 4.423 4.550 -0.000 0.000 0.288 413 Y C 2.084 178.013 175.900 0.047 0.000 1.146 413 Y CA 2.254 60.398 58.100 0.074 0.000 1.164 413 Y CB -0.147 38.342 38.460 0.048 0.000 0.982 413 Y HN 0.323 nan 8.280 nan 0.000 0.515 414 E N -1.348 118.961 120.200 0.182 0.000 2.152 414 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 414 E C 1.900 178.438 176.600 -0.104 0.000 0.983 414 E CA 0.859 57.276 56.400 0.029 0.000 0.818 414 E CB -0.400 29.385 29.700 0.140 0.000 0.758 414 E HN 0.644 nan 8.360 nan 0.000 0.467 415 Y N 1.839 121.998 120.300 -0.235 0.000 2.181 415 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 415 Y C 1.607 177.247 175.900 -0.433 0.000 1.146 415 Y CA 1.910 59.686 58.100 -0.540 0.000 1.164 415 Y CB -0.169 37.779 38.460 -0.853 0.000 0.982 415 Y HN 0.030 nan 8.280 nan 0.000 0.515 416 D N 0.123 120.310 120.400 -0.356 0.000 2.221 416 D HA -0.194 4.446 4.640 -0.000 0.000 0.204 416 D C 1.911 177.945 176.300 -0.444 0.000 0.982 416 D CA 1.359 55.099 54.000 -0.433 0.000 0.857 416 D CB -0.317 40.320 40.800 -0.271 0.000 0.934 416 D HN 0.574 nan 8.370 nan 0.000 0.475 417 Q N -0.216 119.336 119.800 -0.412 0.000 2.364 417 Q HA -0.034 4.306 4.340 -0.000 0.000 0.209 417 Q C 2.195 178.068 176.000 -0.211 0.000 0.977 417 Q CA 0.287 55.953 55.803 -0.228 0.000 0.885 417 Q CB 0.064 28.767 28.738 -0.058 0.000 0.941 417 Q HN 0.359 nan 8.270 nan 0.000 0.464 418 L N -0.172 120.786 121.223 -0.441 0.000 2.093 418 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 418 L C 2.493 179.081 176.870 -0.470 0.000 1.085 418 L CA 1.013 55.543 54.840 -0.518 0.000 0.755 418 L CB -0.189 41.460 42.059 -0.683 0.000 0.904 418 L HN 0.155 nan 8.230 nan 0.000 0.435 419 R N 0.481 120.720 120.500 -0.434 0.000 2.236 419 R HA 0.073 4.413 4.340 -0.000 0.000 0.208 419 R C 0.874 177.109 176.300 -0.108 0.000 1.036 419 R CA 0.393 56.328 56.100 -0.275 0.000 1.001 419 R CB 0.098 30.214 30.300 -0.306 0.000 0.896 419 R HN 0.223 nan 8.270 nan 0.000 0.464 420 A N 2.942 125.703 122.820 -0.098 0.000 2.488 420 A HA 0.237 4.557 4.320 -0.000 0.000 0.249 420 A C -2.174 175.482 177.584 0.120 0.000 1.083 420 A CA -1.222 50.825 52.037 0.016 0.000 0.768 420 A CB 0.071 19.107 19.000 0.061 0.000 1.017 420 A HN 0.209 nan 8.150 nan 0.000 0.496 421 P HA 0.301 nan 4.420 nan 0.000 0.274 421 P C -0.764 176.516 177.300 -0.034 0.000 1.256 421 P CA -0.256 62.727 63.100 -0.195 0.000 0.795 421 P CB 0.904 32.087 31.700 -0.863 0.000 1.038 422 V N 1.136 120.975 119.914 -0.125 0.000 2.357 422 V HA 0.470 4.590 4.120 -0.000 0.000 0.281 422 V C 1.070 177.074 176.094 -0.151 0.000 1.015 422 V CA 0.602 62.862 62.300 -0.067 0.000 0.827 422 V CB 0.102 31.822 31.823 -0.171 0.000 1.018 422 V HN 1.090 nan 8.190 nan 0.000 0.432 423 G N 5.834 114.616 108.800 -0.029 0.000 2.596 423 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.304 423 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.304 423 G C 0.765 175.661 174.900 -0.007 0.000 1.189 423 G CA 0.812 45.934 45.100 0.035 0.000 0.986 423 G HN 0.615 nan 8.290 nan 0.000 0.548 424 R N -0.241 120.296 120.500 0.062 0.000 2.334 424 R HA 0.374 4.714 4.340 -0.000 0.000 0.220 424 R C 0.147 176.542 176.300 0.158 0.000 0.917 424 R CA 0.168 56.398 56.100 0.217 0.000 1.073 424 R CB 0.438 30.785 30.300 0.078 0.000 1.056 424 R HN 0.241 nan 8.270 nan 0.000 0.506 425 V N 1.841 121.641 119.914 -0.190 0.000 2.348 425 V HA 0.200 4.320 4.120 -0.000 0.000 0.270 425 V C -0.538 175.253 176.094 -0.505 0.000 1.037 425 V CA -0.569 61.538 62.300 -0.321 0.000 0.872 425 V CB 0.336 31.834 31.823 -0.541 0.000 1.002 425 V HN 0.052 nan 8.190 nan 0.000 0.464 426 Y N 4.191 124.262 120.300 -0.382 0.000 2.453 426 Y HA 0.706 5.256 4.550 -0.000 0.000 0.326 426 Y C -0.166 175.376 175.900 -0.597 0.000 1.186 426 Y CA -0.781 57.124 58.100 -0.325 0.000 1.200 426 Y CB 1.548 39.908 38.460 -0.166 0.000 1.247 426 Y HN 0.484 nan 8.280 nan 0.000 0.482 427 F N -0.115 119.859 119.950 0.039 0.000 2.563 427 F HA 0.656 5.183 4.527 -0.000 0.000 0.316 427 F C 0.248 176.015 175.800 -0.055 0.000 1.076 427 F CA -0.610 57.378 58.000 -0.019 0.000 0.921 427 F CB 2.457 41.405 39.000 -0.086 0.000 1.209 427 F HN 0.361 nan 8.300 nan 0.000 0.462 428 T N 0.176 114.791 114.554 0.102 0.000 2.754 428 T HA 0.801 5.151 4.350 -0.000 0.000 0.296 428 T C -0.783 173.849 174.700 -0.114 0.000 1.205 428 T CA 0.010 62.090 62.100 -0.034 0.000 1.009 428 T CB 1.581 70.430 68.868 -0.031 0.000 1.368 428 T HN 1.440 nan 8.240 nan 0.000 0.509 429 G N 1.148 109.857 108.800 -0.152 0.000 2.406 429 G HA2 0.116 4.076 3.960 -0.000 0.000 0.680 429 G HA3 0.116 4.076 3.960 -0.000 0.000 0.680 429 G C 0.204 174.976 174.900 -0.213 0.000 1.338 429 G CA 0.733 45.754 45.100 -0.132 0.000 0.941 429 G HN 1.036 nan 8.290 nan 0.000 0.633 430 E N -0.447 119.763 120.200 0.017 0.000 2.171 430 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 430 E C 1.684 178.334 176.600 0.082 0.000 0.997 430 E CA 2.621 59.071 56.400 0.085 0.000 0.810 430 E CB -0.688 29.095 29.700 0.139 0.000 0.738 430 E HN 1.089 nan 8.360 nan 0.000 0.467 431 H N -0.705 118.415 119.070 0.084 0.000 2.563 431 H HA 0.172 4.728 4.556 -0.000 0.000 0.272 431 H C 1.183 176.433 175.328 -0.131 0.000 1.005 431 H CA 1.121 57.197 56.048 0.047 0.000 1.171 431 H CB -0.179 29.583 29.762 -0.001 0.000 1.351 431 H HN 0.336 nan 8.280 nan 0.000 0.602 432 T N -2.858 111.403 114.554 -0.489 0.000 3.044 432 T HA 0.108 4.458 4.350 -0.000 0.000 0.260 432 T C 0.788 175.362 174.700 -0.209 0.000 1.019 432 T CA -0.161 61.661 62.100 -0.463 0.000 0.921 432 T CB -0.104 68.516 68.868 -0.413 0.000 1.053 432 T HN 0.261 nan 8.240 nan 0.000 0.533 433 S N 1.303 117.001 115.700 -0.004 0.000 2.516 433 S HA 0.129 4.599 4.470 -0.000 0.000 0.282 433 S C 1.290 175.973 174.600 0.139 0.000 1.286 433 S CA -0.278 57.985 58.200 0.105 0.000 1.066 433 S CB 1.110 64.444 63.200 0.224 0.000 0.884 433 S HN 0.560 nan 8.310 nan 0.000 0.491 434 E N 3.111 123.318 120.200 0.013 0.000 2.118 434 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 434 E C 0.796 177.135 176.600 -0.436 0.000 0.992 434 E CA 1.650 57.960 56.400 -0.150 0.000 0.804 434 E CB 0.035 29.570 29.700 -0.275 0.000 0.741 434 E HN 0.876 nan 8.360 nan 0.000 0.458 435 H N -2.527 116.419 119.070 -0.207 0.000 3.367 435 H HA 0.124 4.680 4.556 -0.000 0.000 0.257 435 H C -0.458 174.571 175.328 -0.499 0.000 1.201 435 H CA 0.009 55.803 56.048 -0.422 0.000 1.102 435 H CB 0.468 29.728 29.762 -0.838 0.000 1.656 435 H HN 0.210 nan 8.280 nan 0.000 0.662 436 Y N 1.396 121.878 120.300 0.303 0.000 2.672 436 Y HA 0.103 4.653 4.550 -0.000 0.000 0.272 436 Y C 0.539 176.632 175.900 0.323 0.000 1.055 436 Y CA -1.104 57.184 58.100 0.313 0.000 1.151 436 Y CB -0.112 38.560 38.460 0.354 0.000 1.190 436 Y HN 0.134 nan 8.280 nan 0.000 0.574 437 N N 0.078 119.005 118.700 0.378 0.000 2.395 437 N HA 0.308 5.048 4.740 -0.000 0.000 0.246 437 N C 1.272 176.949 175.510 0.278 0.000 1.246 437 N CA 1.020 54.271 53.050 0.336 0.000 0.879 437 N CB 0.781 39.482 38.487 0.358 0.000 1.098 437 N HN 0.446 nan 8.380 nan 0.000 0.444 438 G N -0.737 108.126 108.800 0.104 0.000 2.175 438 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 438 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 438 G C -0.656 173.750 174.900 -0.823 0.000 0.982 438 G CA 0.357 45.286 45.100 -0.285 0.000 0.641 438 G HN 0.645 nan 8.290 nan 0.000 0.527 439 Y N -1.775 118.413 120.300 -0.186 0.000 2.602 439 Y HA 0.577 5.127 4.550 -0.000 0.000 0.342 439 Y C 1.458 177.182 175.900 -0.292 0.000 1.029 439 Y CA -0.474 57.410 58.100 -0.360 0.000 1.080 439 Y CB 1.566 39.557 38.460 -0.782 0.000 1.284 439 Y HN -0.093 nan 8.280 nan 0.000 0.485 440 V N 1.080 120.958 119.914 -0.059 0.000 2.358 440 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 440 V C 2.260 178.383 176.094 0.048 0.000 1.047 440 V CA 2.423 64.709 62.300 -0.023 0.000 1.035 440 V CB -0.759 31.039 31.823 -0.041 0.000 0.658 440 V HN 0.916 nan 8.190 nan 0.000 0.452 441 H N -0.135 119.021 119.070 0.144 0.000 2.457 441 H HA -0.013 4.543 4.556 -0.000 0.000 0.294 441 H C 2.336 177.803 175.328 0.232 0.000 1.064 441 H CA 1.505 57.616 56.048 0.105 0.000 1.330 441 H CB -0.719 28.982 29.762 -0.102 0.000 1.395 441 H HN 0.408 nan 8.280 nan 0.000 0.541 442 G N 1.020 109.822 108.800 0.003 0.000 2.402 442 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 442 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 442 G C 2.042 177.057 174.900 0.191 0.000 1.162 442 G CA 1.310 46.560 45.100 0.250 0.000 0.777 442 G HN 0.610 nan 8.290 nan 0.000 0.539 443 A N 0.144 123.040 122.820 0.127 0.000 1.902 443 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 443 A C 2.187 179.851 177.584 0.132 0.000 1.181 443 A CA 1.777 53.877 52.037 0.105 0.000 0.623 443 A CB -0.762 18.291 19.000 0.089 0.000 0.818 443 A HN 0.485 nan 8.150 nan 0.000 0.443 444 Y N 0.609 120.947 120.300 0.064 0.000 2.070 444 Y HA -0.199 4.351 4.550 -0.000 0.000 0.280 444 Y C 1.965 177.914 175.900 0.081 0.000 1.148 444 Y CA 2.126 60.267 58.100 0.069 0.000 1.125 444 Y CB -0.402 38.106 38.460 0.081 0.000 0.975 444 Y HN 0.203 nan 8.280 nan 0.000 0.492 445 L N 0.079 121.393 121.223 0.151 0.000 2.201 445 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 445 L C 2.710 179.582 176.870 0.003 0.000 1.105 445 L CA 1.369 56.242 54.840 0.054 0.000 0.775 445 L CB -0.851 41.392 42.059 0.306 0.000 0.913 445 L HN 0.408 nan 8.230 nan 0.000 0.440 446 S N -0.082 115.641 115.700 0.037 0.000 2.383 446 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 446 S C 2.102 176.661 174.600 -0.069 0.000 1.026 446 S CA 0.950 59.144 58.200 -0.010 0.000 0.981 446 S CB -0.891 62.295 63.200 -0.024 0.000 0.818 446 S HN 0.410 nan 8.310 nan 0.000 0.472 447 G N 1.713 110.453 108.800 -0.101 0.000 2.418 447 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.217 447 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.217 447 G C 1.418 176.221 174.900 -0.162 0.000 1.158 447 G CA 0.916 45.941 45.100 -0.125 0.000 0.771 447 G HN 0.564 nan 8.290 nan 0.000 0.545 448 I N 0.960 121.402 120.570 -0.213 0.000 2.202 448 I HA -0.106 4.064 4.170 -0.000 0.000 0.242 448 I C 2.274 178.318 176.117 -0.121 0.000 1.091 448 I CA 1.170 62.353 61.300 -0.195 0.000 1.368 448 I CB -0.114 37.742 38.000 -0.240 0.000 1.058 448 I HN 0.041 nan 8.210 nan 0.000 0.410 449 D N 0.436 120.786 120.400 -0.082 0.000 2.117 449 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 449 D C 2.385 178.649 176.300 -0.059 0.000 0.982 449 D CA 1.343 55.313 54.000 -0.050 0.000 0.828 449 D CB -0.278 40.511 40.800 -0.018 0.000 0.967 449 D HN 0.178 nan 8.370 nan 0.000 0.464 450 S N 0.753 116.415 115.700 -0.063 0.000 2.368 450 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 450 S C 2.141 176.679 174.600 -0.103 0.000 1.030 450 S CA 1.156 59.329 58.200 -0.045 0.000 0.999 450 S CB -0.250 62.931 63.200 -0.031 0.000 0.844 450 S HN 0.376 nan 8.310 nan 0.000 0.459 451 A N 1.636 124.371 122.820 -0.141 0.000 1.902 451 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 451 A C 2.003 179.471 177.584 -0.193 0.000 1.181 451 A CA 1.469 53.389 52.037 -0.195 0.000 0.623 451 A CB -0.545 18.343 19.000 -0.187 0.000 0.818 451 A HN 0.560 nan 8.150 nan 0.000 0.443 452 E N -0.478 119.640 120.200 -0.138 0.000 2.153 452 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 452 E C 1.825 178.357 176.600 -0.113 0.000 0.988 452 E CA 1.059 57.389 56.400 -0.117 0.000 0.811 452 E CB -0.274 29.379 29.700 -0.078 0.000 0.746 452 E HN 0.711 nan 8.360 nan 0.000 0.466 453 I N 0.790 121.306 120.570 -0.090 0.000 2.252 453 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 453 I C 2.391 178.434 176.117 -0.123 0.000 1.102 453 I CA 0.526 61.803 61.300 -0.039 0.000 1.385 453 I CB -0.091 37.944 38.000 0.057 0.000 1.064 453 I HN 0.145 nan 8.210 nan 0.000 0.414 454 L N 0.898 121.905 121.223 -0.361 0.000 2.056 454 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 454 L C 2.254 178.823 176.870 -0.501 0.000 1.078 454 L CA 1.788 56.158 54.840 -0.785 0.000 0.749 454 L CB -0.502 40.901 42.059 -1.093 0.000 0.901 454 L HN 0.118 nan 8.230 nan 0.000 0.433 455 I N 0.187 120.554 120.570 -0.339 0.000 2.163 455 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 455 I C 2.085 178.103 176.117 -0.165 0.000 1.085 455 I CA 1.427 62.584 61.300 -0.238 0.000 1.347 455 I CB -0.577 37.319 38.000 -0.173 0.000 1.044 455 I HN 0.366 nan 8.210 nan 0.000 0.408 456 N N -0.078 118.548 118.700 -0.124 0.000 2.223 456 N HA -0.194 4.546 4.740 -0.000 0.000 0.185 456 N C 1.856 177.334 175.510 -0.054 0.000 1.016 456 N CA 1.364 54.372 53.050 -0.071 0.000 0.863 456 N CB -0.756 37.704 38.487 -0.044 0.000 0.983 456 N HN 0.446 nan 8.380 nan 0.000 0.429 457 c N 0.519 119.078 118.600 -0.067 0.000 2.500 457 c HA 0.247 4.817 4.570 -0.000 0.000 0.279 457 c C 2.741 176.816 174.090 -0.026 0.000 1.288 457 c CA 0.946 57.271 56.329 -0.007 0.000 1.710 457 c CB -1.084 41.473 42.510 0.079 0.000 2.052 457 c HN 0.453 nan 8.230 nan 0.000 0.488 458 A N -0.323 122.408 122.820 -0.149 0.000 1.872 458 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 458 A C 2.118 179.678 177.584 -0.041 0.000 1.187 458 A CA 1.654 53.627 52.037 -0.106 0.000 0.614 458 A CB -0.667 18.120 19.000 -0.354 0.000 0.826 458 A HN 0.802 nan 8.150 nan 0.000 0.442 459 Q N -0.737 119.015 119.800 -0.079 0.000 2.163 459 Q HA 0.002 4.342 4.340 -0.000 0.000 0.198 459 Q C 1.201 177.186 176.000 -0.024 0.000 0.954 459 Q CA 1.204 56.980 55.803 -0.045 0.000 0.851 459 Q CB 0.016 28.717 28.738 -0.061 0.000 0.928 459 Q HN 0.603 nan 8.270 nan 0.000 0.459 460 K N 0.100 120.485 120.400 -0.026 0.000 2.358 460 K HA 0.119 4.439 4.320 -0.000 0.000 0.200 460 K C -0.336 176.265 176.600 0.002 0.000 1.030 460 K CA -0.126 56.154 56.287 -0.011 0.000 1.097 460 K CB 0.831 33.321 32.500 -0.016 0.000 0.862 460 K HN -0.112 nan 8.250 nan 0.000 0.534 461 K N 0.553 120.959 120.400 0.010 0.000 3.069 461 K HA -0.191 4.129 4.320 -0.000 0.000 0.267 461 K C -0.489 176.124 176.600 0.022 0.000 1.082 461 K CA 1.139 57.441 56.287 0.026 0.000 0.782 461 K CB -1.979 30.539 32.500 0.030 0.000 1.230 461 K HN 0.370 nan 8.250 nan 0.000 0.488 462 M N 0.590 120.198 119.600 0.013 0.000 2.065 462 M HA 0.162 4.642 4.480 -0.000 0.000 0.332 462 M C 0.074 176.386 176.300 0.020 0.000 0.988 462 M CA -0.409 54.899 55.300 0.013 0.000 0.944 462 M CB 0.911 33.513 32.600 0.003 0.000 1.357 462 M HN 0.068 nan 8.290 nan 0.000 0.388 463 c N 0.000 118.620 118.600 0.034 0.000 2.653 463 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 463 c CA 0.000 56.358 56.329 0.049 0.000 1.963 463 c CB 0.000 42.553 42.510 0.071 0.000 2.134 463 c HN 0.000 nan 8.230 nan 0.000 0.568