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 3bfg_1_A DATA FIRST_RESID 26 DATA SEQUENCE VQQVQKKLAA LEKQSGGRLG VALINTADNS QVXLYRADER FAMcSTSKVM DATA SEQUENCE TAAAVLKQSE THDGILQQKM TIKKADLTNW NPVTEKYVGN TMTLAELSAA DATA SEQUENCE TLQYSDNTAM NKLLAHLGGP GNVTAFARSI GDTTFRLDRK EPELNTAIPG DATA SEQUENCE DERDTTSPLA MAKSLRKLTL GDALAGPQRA QLVDWLKGNT TGGQSIRAGL DATA SEQUENCE PAHWVVGDKT GAcXDYGTTN DIAVIWPXED RAPLVLVTYF TQPQQDAKWR DATA SEQUENCE KDVLAAAAKI VTEGK 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.105 176.094 0.018 0.000 1.182 26 V CA 0.000 62.308 62.300 0.014 0.000 1.235 26 V CB 0.000 31.830 31.823 0.012 0.000 1.184 27 Q N 1.480 121.292 119.800 0.020 0.000 2.444 27 Q HA 0.003 4.363 4.340 0.033 0.000 0.206 27 Q C 1.615 177.630 176.000 0.026 0.000 0.948 27 Q CA 0.396 56.216 55.803 0.028 0.000 0.946 27 Q CB 0.369 29.124 28.738 0.028 0.000 1.027 27 Q HN 0.814 nan 8.270 nan 0.000 0.513 28 Q N -0.173 119.637 119.800 0.018 0.000 2.061 28 Q HA -0.159 4.200 4.340 0.033 0.000 0.204 28 Q C 2.103 178.108 176.000 0.008 0.000 0.984 28 Q CA 1.572 57.382 55.803 0.012 0.000 0.846 28 Q CB -0.095 28.647 28.738 0.007 0.000 0.902 28 Q HN 0.212 nan 8.270 nan 0.000 0.421 29 V N 1.061 120.980 119.914 0.009 0.000 2.332 29 V HA -0.278 3.862 4.120 0.033 0.000 0.248 29 V C 2.331 178.429 176.094 0.007 0.000 1.055 29 V CA 1.655 63.956 62.300 0.001 0.000 1.038 29 V CB -0.577 31.250 31.823 0.006 0.000 0.651 29 V HN 0.368 nan 8.190 nan 0.000 0.450 30 Q N -0.027 119.798 119.800 0.041 0.000 2.061 30 Q HA -0.183 4.177 4.340 0.033 0.000 0.204 30 Q C 2.371 178.415 176.000 0.074 0.000 0.984 30 Q CA 1.374 57.232 55.803 0.091 0.000 0.846 30 Q CB -0.401 28.401 28.738 0.105 0.000 0.902 30 Q HN 0.526 nan 8.270 nan 0.000 0.421 31 K N 0.935 121.363 120.400 0.046 0.000 2.057 31 K HA -0.089 4.251 4.320 0.033 0.000 0.207 31 K C 2.013 178.614 176.600 0.003 0.000 1.049 31 K CA 1.020 57.328 56.287 0.035 0.000 0.931 31 K CB -0.226 32.289 32.500 0.025 0.000 0.714 31 K HN 0.222 nan 8.250 nan 0.000 0.440 32 K N 0.751 121.140 120.400 -0.020 0.000 2.057 32 K HA -0.027 4.313 4.320 0.033 0.000 0.207 32 K C 2.330 178.870 176.600 -0.099 0.000 1.049 32 K CA 0.896 57.155 56.287 -0.048 0.000 0.931 32 K CB -0.174 32.299 32.500 -0.046 0.000 0.714 32 K HN 0.041 nan 8.250 nan 0.000 0.440 33 L N 0.460 121.591 121.223 -0.153 0.000 2.027 33 L HA -0.172 4.187 4.340 0.033 0.000 0.206 33 L C 2.633 179.261 176.870 -0.403 0.000 1.074 33 L CA 1.135 55.767 54.840 -0.348 0.000 0.745 33 L CB -0.649 41.100 42.059 -0.516 0.000 0.898 33 L HN 0.198 nan 8.230 nan 0.000 0.433 34 A N 0.124 122.826 122.820 -0.197 0.000 1.908 34 A HA -0.216 4.124 4.320 0.033 0.000 0.218 34 A C 2.501 180.094 177.584 0.014 0.000 1.181 34 A CA 1.954 54.011 52.037 0.033 0.000 0.627 34 A CB -0.698 18.410 19.000 0.180 0.000 0.818 34 A HN 0.429 nan 8.150 nan 0.000 0.445 35 A N -0.723 122.088 122.820 -0.015 0.000 1.929 35 A HA 0.057 4.397 4.320 0.033 0.000 0.216 35 A C 2.105 179.675 177.584 -0.024 0.000 1.176 35 A CA 1.580 53.614 52.037 -0.006 0.000 0.628 35 A CB -0.568 18.426 19.000 -0.011 0.000 0.816 35 A HN 0.703 nan 8.150 nan 0.000 0.444 36 L N 0.323 121.504 121.223 -0.071 0.000 2.012 36 L HA -0.176 4.184 4.340 0.033 0.000 0.210 36 L C 2.259 179.098 176.870 -0.051 0.000 1.073 36 L CA 2.793 57.581 54.840 -0.087 0.000 0.748 36 L CB -0.689 41.284 42.059 -0.143 0.000 0.891 36 L HN 0.616 nan 8.230 nan 0.000 0.431 37 E N -0.434 119.745 120.200 -0.036 0.000 2.031 37 E HA -0.311 4.059 4.350 0.033 0.000 0.193 37 E C 2.311 178.991 176.600 0.133 0.000 0.994 37 E CA 1.514 57.972 56.400 0.096 0.000 0.800 37 E CB -0.215 29.578 29.700 0.156 0.000 0.752 37 E HN 0.532 nan 8.360 nan 0.000 0.447 38 K N 0.142 120.601 120.400 0.098 0.000 2.063 38 K HA -0.266 4.074 4.320 0.033 0.000 0.208 38 K C 2.316 178.961 176.600 0.075 0.000 1.048 38 K CA 1.842 58.184 56.287 0.091 0.000 0.928 38 K CB -0.071 32.471 32.500 0.071 0.000 0.713 38 K HN 0.005 nan 8.250 nan 0.000 0.442 39 Q N 0.505 120.335 119.800 0.051 0.000 2.224 39 Q HA -0.081 4.279 4.340 0.033 0.000 0.203 39 Q C 1.806 177.839 176.000 0.054 0.000 0.970 39 Q CA 1.925 57.751 55.803 0.037 0.000 0.865 39 Q CB -0.075 28.668 28.738 0.009 0.000 0.922 39 Q HN 0.445 nan 8.270 nan 0.000 0.445 40 S N -1.989 113.758 115.700 0.079 0.000 2.436 40 S HA 0.135 4.625 4.470 0.033 0.000 0.228 40 S C 1.573 176.309 174.600 0.226 0.000 1.014 40 S CA 0.647 58.926 58.200 0.133 0.000 0.950 40 S CB -0.271 62.998 63.200 0.114 0.000 0.784 40 S HN 0.631 nan 8.310 nan 0.000 0.504 41 G N 0.357 109.271 108.800 0.190 0.000 2.148 41 G HA2 -0.038 3.942 3.960 0.033 0.000 0.254 41 G HA3 -0.038 3.942 3.960 0.033 0.000 0.254 41 G C 0.370 175.371 174.900 0.168 0.000 0.981 41 G CA 0.212 45.406 45.100 0.156 0.000 0.670 41 G HN 1.147 nan 8.290 nan 0.000 0.528 42 G N -1.246 107.713 108.800 0.266 0.000 3.209 42 G HA2 0.720 4.700 3.960 0.033 0.000 0.236 42 G HA3 0.720 4.700 3.960 0.033 0.000 0.236 42 G C -0.472 174.505 174.900 0.128 0.000 1.329 42 G CA -0.398 44.745 45.100 0.071 0.000 1.015 42 G HN 0.556 nan 8.290 nan 0.000 0.571 43 R N -0.404 120.083 120.500 -0.021 0.000 2.393 43 R HA 0.555 4.915 4.340 0.033 0.000 0.315 43 R C -1.535 175.032 176.300 0.446 0.000 0.952 43 R CA -0.609 55.607 56.100 0.193 0.000 0.842 43 R CB 1.251 31.589 30.300 0.063 0.000 1.163 43 R HN 0.354 nan 8.270 nan 0.000 0.450 44 L N 3.420 124.991 121.223 0.580 0.000 2.309 44 L HA 0.697 5.057 4.340 0.033 0.000 0.282 44 L C -0.584 176.586 176.870 0.501 0.000 1.036 44 L CA 0.005 55.181 54.840 0.561 0.000 0.806 44 L CB 1.980 44.246 42.059 0.345 0.000 1.220 44 L HN 0.724 nan 8.230 nan 0.000 0.429 45 G N 4.591 113.433 108.800 0.069 0.000 2.626 45 G HA2 0.622 4.602 3.960 0.033 0.000 0.304 45 G HA3 0.622 4.602 3.960 0.033 0.000 0.304 45 G C -1.799 173.007 174.900 -0.156 0.000 1.385 45 G CA -0.366 44.605 45.100 -0.214 0.000 0.957 45 G HN 0.535 nan 8.290 nan 0.000 0.504 46 V N 0.889 120.807 119.914 0.006 0.000 2.709 46 V HA 0.861 5.000 4.120 0.033 0.000 0.308 46 V C -0.119 175.954 176.094 -0.035 0.000 1.062 46 V CA -0.796 61.478 62.300 -0.044 0.000 0.901 46 V CB 1.859 33.681 31.823 -0.000 0.000 1.003 46 V HN 1.213 nan 8.190 nan 0.000 0.425 47 A N 4.571 127.333 122.820 -0.097 0.000 2.446 47 A HA 0.822 5.162 4.320 0.033 0.000 0.282 47 A C -1.545 175.989 177.584 -0.083 0.000 1.102 47 A CA -0.368 51.623 52.037 -0.076 0.000 0.737 47 A CB 1.250 20.191 19.000 -0.099 0.000 1.212 47 A HN 0.892 nan 8.150 nan 0.000 0.434 48 L N 3.531 124.721 121.223 -0.055 0.000 2.341 48 L HA 0.789 5.149 4.340 0.033 0.000 0.278 48 L C -1.167 175.669 176.870 -0.057 0.000 1.005 48 L CA -0.391 54.413 54.840 -0.060 0.000 0.818 48 L CB 1.142 43.175 42.059 -0.043 0.000 1.259 48 L HN 0.585 nan 8.230 nan 0.000 0.418 49 I N 4.788 125.313 120.570 -0.075 0.000 2.389 49 I HA 0.354 4.544 4.170 0.033 0.000 0.288 49 I C -0.528 175.536 176.117 -0.088 0.000 0.999 49 I CA -0.608 60.648 61.300 -0.072 0.000 1.129 49 I CB 1.632 39.587 38.000 -0.075 0.000 1.288 49 I HN 0.584 nan 8.210 nan 0.000 0.444 50 N N 4.427 123.083 118.700 -0.074 0.000 2.462 50 N HA 0.090 4.850 4.740 0.033 0.000 0.242 50 N C 1.001 176.462 175.510 -0.081 0.000 1.010 50 N CA -0.227 52.773 53.050 -0.084 0.000 0.939 50 N CB 1.256 39.706 38.487 -0.062 0.000 1.127 50 N HN 0.697 nan 8.380 nan 0.000 0.509 51 T N 0.425 114.918 114.554 -0.103 0.000 3.098 51 T HA -0.003 4.367 4.350 0.033 0.000 0.266 51 T C 1.602 176.264 174.700 -0.064 0.000 1.145 51 T CA 0.740 62.789 62.100 -0.084 0.000 1.092 51 T CB -0.018 68.791 68.868 -0.099 0.000 0.908 51 T HN 0.374 nan 8.240 nan 0.000 0.526 52 A N 2.824 125.605 122.820 -0.066 0.000 1.930 52 A HA -0.016 4.323 4.320 0.033 0.000 0.217 52 A C 2.034 179.596 177.584 -0.036 0.000 1.175 52 A CA 1.511 53.518 52.037 -0.050 0.000 0.627 52 A CB -0.233 18.735 19.000 -0.052 0.000 0.815 52 A HN 0.749 nan 8.150 nan 0.000 0.443 53 D N -4.278 116.101 120.400 -0.036 0.000 2.530 53 D HA 0.038 4.698 4.640 0.033 0.000 0.253 53 D C -0.157 176.127 176.300 -0.027 0.000 1.338 53 D CA 0.140 54.124 54.000 -0.027 0.000 0.806 53 D CB -0.745 40.042 40.800 -0.022 0.000 1.160 53 D HN 0.139 nan 8.370 nan 0.000 0.514 54 N N 0.643 119.323 118.700 -0.034 0.000 2.800 54 N HA -0.160 4.600 4.740 0.033 0.000 0.250 54 N C -0.286 175.207 175.510 -0.029 0.000 1.078 54 N CA 1.191 54.221 53.050 -0.033 0.000 0.804 54 N CB -1.912 36.559 38.487 -0.027 0.000 1.135 54 N HN 0.631 nan 8.380 nan 0.000 0.565 55 S N -0.411 115.272 115.700 -0.028 0.000 2.593 55 S HA 0.510 5.000 4.470 0.033 0.000 0.269 55 S C 0.216 174.802 174.600 -0.024 0.000 1.334 55 S CA -0.367 57.821 58.200 -0.021 0.000 1.015 55 S CB 1.959 65.148 63.200 -0.017 0.000 0.912 55 S HN 0.228 nan 8.310 nan 0.000 0.541 56 Q N 0.308 120.098 119.800 -0.016 0.000 2.423 56 Q HA 0.734 5.094 4.340 0.033 0.000 0.278 56 Q C -1.150 174.847 176.000 -0.004 0.000 1.097 56 Q CA -1.047 54.746 55.803 -0.016 0.000 0.809 56 Q CB 2.205 30.934 28.738 -0.015 0.000 1.391 56 Q HN 0.547 nan 8.270 nan 0.000 0.428 60 Y N 2.779 123.088 120.300 0.015 0.000 2.301 60 Y HA 0.420 4.990 4.550 0.033 0.000 0.325 60 Y C 0.394 176.342 175.900 0.080 0.000 1.103 60 Y CA -0.531 57.594 58.100 0.042 0.000 1.182 60 Y CB 1.212 39.693 38.460 0.035 0.000 1.139 60 Y HN 0.632 nan 8.280 nan 0.000 0.443 61 R N 2.692 123.101 120.500 -0.151 0.000 3.627 61 R HA -0.276 4.083 4.340 0.033 0.000 0.281 61 R C 1.019 177.418 176.300 0.165 0.000 1.140 61 R CA 0.735 56.851 56.100 0.027 0.000 0.761 61 R CB -1.517 28.892 30.300 0.181 0.000 1.181 61 R HN 0.681 nan 8.270 nan 0.000 0.472 62 A N 0.223 123.095 122.820 0.087 0.000 2.125 62 A HA -0.145 4.195 4.320 0.033 0.000 0.219 62 A C 1.380 179.021 177.584 0.095 0.000 1.156 62 A CA 1.441 53.524 52.037 0.077 0.000 0.671 62 A CB 0.046 19.067 19.000 0.034 0.000 0.794 62 A HN 0.333 nan 8.150 nan 0.000 0.459 63 D N -0.460 119.994 120.400 0.091 0.000 2.398 63 D HA 0.100 4.760 4.640 0.033 0.000 0.210 63 D C 0.049 176.408 176.300 0.098 0.000 1.094 63 D CA 0.034 54.082 54.000 0.079 0.000 0.839 63 D CB 0.310 41.132 40.800 0.038 0.000 0.963 63 D HN 0.580 nan 8.370 nan 0.000 0.506 64 E N 0.934 121.228 120.200 0.156 0.000 2.349 64 E HA 0.309 4.679 4.350 0.033 0.000 0.265 64 E C 0.191 176.890 176.600 0.166 0.000 1.064 64 E CA -0.379 56.078 56.400 0.093 0.000 0.886 64 E CB 1.615 31.333 29.700 0.029 0.000 1.036 64 E HN -0.133 nan 8.360 nan 0.000 0.413 65 R N 1.441 121.931 120.500 -0.016 0.000 2.410 65 R HA 0.411 4.771 4.340 0.033 0.000 0.288 65 R C -0.894 175.320 176.300 -0.143 0.000 1.051 65 R CA -0.202 55.919 56.100 0.035 0.000 1.021 65 R CB 0.596 30.877 30.300 -0.032 0.000 1.032 65 R HN 0.308 nan 8.270 nan 0.000 0.481 66 F N 0.181 120.130 119.950 -0.001 0.000 2.588 66 F HA 0.418 4.964 4.527 0.031 0.000 0.310 66 F C 0.150 175.827 175.800 -0.204 0.000 1.082 66 F CA -1.029 56.917 58.000 -0.090 0.000 0.929 66 F CB 1.707 40.672 39.000 -0.058 0.000 1.254 66 F HN 0.515 nan 8.300 nan 0.000 0.455 67 A N 3.434 126.220 122.820 -0.057 0.000 2.477 67 A HA 0.330 4.670 4.320 0.033 0.000 0.246 67 A C 0.809 178.245 177.584 -0.248 0.000 1.078 67 A CA -0.156 51.807 52.037 -0.122 0.000 0.770 67 A CB 0.249 19.199 19.000 -0.084 0.000 1.011 67 A HN 0.970 nan 8.150 nan 0.000 0.494 68 M N 1.202 120.667 119.600 -0.225 0.000 2.447 68 M HA 0.008 4.508 4.480 0.033 0.000 0.264 68 M C 1.009 177.208 176.300 -0.168 0.000 1.095 68 M CA 0.563 55.712 55.300 -0.252 0.000 1.125 68 M CB -0.868 31.679 32.600 -0.088 0.000 1.389 68 M HN 0.892 nan 8.290 nan 0.000 0.459 69 c N -0.817 117.715 118.600 -0.115 0.000 0.168 69 c HA -0.265 4.325 4.570 0.033 0.000 0.017 69 c C 2.145 176.207 174.090 -0.046 0.000 0.171 69 c CA 0.573 56.854 56.329 -0.081 0.000 0.499 69 c CB -1.881 40.555 42.510 -0.124 0.000 3.212 69 c HN 0.571 nan 8.230 nan 0.000 1.118 70 S N 1.086 116.752 115.700 -0.057 0.000 2.507 70 S HA -0.092 4.398 4.470 0.033 0.000 0.235 70 S C 1.600 176.217 174.600 0.028 0.000 0.988 70 S CA 1.691 59.882 58.200 -0.015 0.000 0.944 70 S CB -0.544 62.632 63.200 -0.039 0.000 0.762 70 S HN 1.018 nan 8.310 nan 0.000 0.526 71 T N 0.601 115.179 114.554 0.041 0.000 3.051 71 T HA -0.058 4.312 4.350 0.033 0.000 0.269 71 T C 1.832 176.633 174.700 0.168 0.000 1.127 71 T CA 1.103 63.272 62.100 0.114 0.000 1.107 71 T CB -0.535 68.452 68.868 0.198 0.000 0.898 71 T HN 0.483 nan 8.240 nan 0.000 0.517 72 S N 1.494 117.288 115.700 0.156 0.000 2.481 72 S HA 0.016 4.506 4.470 0.033 0.000 0.231 72 S C 1.856 176.592 174.600 0.227 0.000 0.996 72 S CA 0.243 58.600 58.200 0.261 0.000 0.942 72 S CB -0.467 62.837 63.200 0.173 0.000 0.768 72 S HN 0.578 nan 8.310 nan 0.000 0.520 73 K N 0.821 121.302 120.400 0.135 0.000 2.280 73 K HA 0.016 4.356 4.320 0.033 0.000 0.202 73 K C 1.780 178.432 176.600 0.086 0.000 1.047 73 K CA 1.076 57.418 56.287 0.091 0.000 0.942 73 K CB -0.382 32.148 32.500 0.051 0.000 0.739 73 K HN 0.301 nan 8.250 nan 0.000 0.457 74 V N 0.977 120.961 119.914 0.117 0.000 2.323 74 V HA -0.220 3.920 4.120 0.033 0.000 0.244 74 V C 2.194 178.352 176.094 0.106 0.000 1.041 74 V CA 1.449 63.817 62.300 0.113 0.000 1.025 74 V CB -0.253 31.645 31.823 0.125 0.000 0.656 74 V HN 0.305 nan 8.190 nan 0.000 0.451 75 M N 0.179 119.846 119.600 0.111 0.000 2.175 75 M HA -0.130 4.370 4.480 0.033 0.000 0.264 75 M C 2.046 178.361 176.300 0.025 0.000 1.063 75 M CA 1.988 57.312 55.300 0.040 0.000 1.119 75 M CB -0.733 31.716 32.600 -0.253 0.000 1.377 75 M HN 0.356 nan 8.290 nan 0.000 0.415 76 T N 0.338 114.929 114.554 0.061 0.000 2.737 76 T HA -0.045 4.325 4.350 0.033 0.000 0.265 76 T C 1.824 176.498 174.700 -0.043 0.000 1.038 76 T CA 1.593 63.707 62.100 0.023 0.000 1.144 76 T CB -0.701 68.206 68.868 0.065 0.000 0.866 76 T HN 0.532 nan 8.240 nan 0.000 0.434 77 A N 1.411 124.223 122.820 -0.013 0.000 1.933 77 A HA 0.197 4.537 4.320 0.033 0.000 0.218 77 A C 2.610 180.196 177.584 0.002 0.000 1.175 77 A CA 1.720 53.751 52.037 -0.010 0.000 0.628 77 A CB -1.010 17.993 19.000 0.006 0.000 0.814 77 A HN 0.503 nan 8.150 nan 0.000 0.444 78 A N -0.229 122.577 122.820 -0.024 0.000 1.969 78 A HA 0.207 4.547 4.320 0.033 0.000 0.218 78 A C 2.417 179.694 177.584 -0.511 0.000 1.169 78 A CA 1.809 53.795 52.037 -0.085 0.000 0.635 78 A CB -0.793 18.261 19.000 0.090 0.000 0.810 78 A HN 0.985 nan 8.150 nan 0.000 0.445 79 A N -0.554 121.814 122.820 -0.752 0.000 1.930 79 A HA 0.048 4.388 4.320 0.033 0.000 0.217 79 A C 2.185 179.487 177.584 -0.469 0.000 1.175 79 A CA 1.651 53.032 52.037 -1.094 0.000 0.627 79 A CB -0.736 17.872 19.000 -0.655 0.000 0.815 79 A HN 0.349 nan 8.150 nan 0.000 0.443 80 V N 0.138 119.916 119.914 -0.227 0.000 2.358 80 V HA -0.229 3.911 4.120 0.033 0.000 0.246 80 V C 2.534 178.592 176.094 -0.060 0.000 1.047 80 V CA 1.799 64.049 62.300 -0.084 0.000 1.035 80 V CB -0.769 31.029 31.823 -0.042 0.000 0.658 80 V HN 0.566 nan 8.190 nan 0.000 0.452 81 L N 0.092 121.292 121.223 -0.039 0.000 2.079 81 L HA -0.217 4.143 4.340 0.033 0.000 0.210 81 L C 2.624 179.482 176.870 -0.021 0.000 1.081 81 L CA 1.717 56.559 54.840 0.005 0.000 0.752 81 L CB -0.620 41.462 42.059 0.039 0.000 0.896 81 L HN 0.318 nan 8.230 nan 0.000 0.433 82 K N 0.573 120.919 120.400 -0.090 0.000 2.063 82 K HA -0.214 4.126 4.320 0.033 0.000 0.208 82 K C 2.035 178.652 176.600 0.029 0.000 1.048 82 K CA 1.640 57.920 56.287 -0.012 0.000 0.928 82 K CB -0.255 32.219 32.500 -0.044 0.000 0.713 82 K HN 0.314 nan 8.250 nan 0.000 0.442 83 Q N 0.031 119.823 119.800 -0.013 0.000 2.096 83 Q HA -0.149 4.211 4.340 0.033 0.000 0.204 83 Q C 2.016 178.088 176.000 0.119 0.000 0.982 83 Q CA 1.988 57.807 55.803 0.027 0.000 0.850 83 Q CB -0.319 28.360 28.738 -0.098 0.000 0.901 83 Q HN 0.588 nan 8.270 nan 0.000 0.422 84 S N 0.438 116.177 115.700 0.066 0.000 2.465 84 S HA -0.189 4.301 4.470 0.033 0.000 0.241 84 S C 1.507 176.157 174.600 0.084 0.000 1.000 84 S CA 1.135 59.383 58.200 0.081 0.000 0.964 84 S CB -0.157 63.067 63.200 0.041 0.000 0.763 84 S HN 0.333 nan 8.310 nan 0.000 0.512 85 E N 0.864 121.114 120.200 0.083 0.000 2.106 85 E HA -0.092 4.278 4.350 0.033 0.000 0.192 85 E C 2.274 178.916 176.600 0.069 0.000 0.984 85 E CA 1.668 58.107 56.400 0.066 0.000 0.806 85 E CB -0.125 29.614 29.700 0.066 0.000 0.750 85 E HN 0.954 nan 8.360 nan 0.000 0.458 86 T N -2.472 112.150 114.554 0.113 0.000 3.042 86 T HA 0.015 4.385 4.350 0.033 0.000 0.245 86 T C 0.523 175.211 174.700 -0.019 0.000 1.029 86 T CA -0.075 62.052 62.100 0.044 0.000 1.120 86 T CB -0.171 68.716 68.868 0.031 0.000 0.917 86 T HN -0.020 nan 8.240 nan 0.000 0.467 87 H N 2.516 121.601 119.070 0.025 0.000 2.846 87 H HA 0.579 5.156 4.556 0.034 0.000 0.278 87 H C -0.669 174.672 175.328 0.022 0.000 1.117 87 H CA -1.161 54.904 56.048 0.027 0.000 1.406 87 H CB 0.377 30.164 29.762 0.040 0.000 1.445 87 H HN 0.314 nan 8.280 nan 0.000 0.469 88 D N 1.768 122.218 120.400 0.083 0.000 2.390 88 D HA 0.234 4.894 4.640 0.033 0.000 0.249 88 D C 1.307 177.643 176.300 0.060 0.000 1.144 88 D CA 1.173 55.206 54.000 0.056 0.000 0.880 88 D CB 0.442 41.257 40.800 0.025 0.000 1.182 88 D HN 0.787 nan 8.370 nan 0.000 0.451 89 G N 3.564 112.392 108.800 0.046 0.000 2.189 89 G HA2 -0.363 3.616 3.960 0.033 0.000 0.267 89 G HA3 -0.363 3.616 3.960 0.033 0.000 0.267 89 G C 1.173 176.096 174.900 0.039 0.000 0.975 89 G CA 0.470 45.591 45.100 0.036 0.000 0.644 89 G HN 0.661 nan 8.290 nan 0.000 0.537 90 I N 0.190 120.795 120.570 0.058 0.000 2.315 90 I HA -0.163 4.027 4.170 0.033 0.000 0.251 90 I C 2.570 178.680 176.117 -0.011 0.000 1.125 90 I CA 1.666 62.990 61.300 0.040 0.000 1.392 90 I CB -0.061 37.975 38.000 0.059 0.000 1.065 90 I HN 0.393 nan 8.210 nan 0.000 0.424 91 L N 0.017 121.243 121.223 0.005 0.000 2.353 91 L HA -0.202 4.158 4.340 0.033 0.000 0.220 91 L C 1.905 178.777 176.870 0.002 0.000 1.133 91 L CA 0.772 55.617 54.840 0.008 0.000 0.798 91 L CB -0.423 41.666 42.059 0.051 0.000 0.922 91 L HN 0.323 nan 8.230 nan 0.000 0.445 92 Q N -0.739 119.062 119.800 0.003 0.000 2.319 92 Q HA 0.090 4.450 4.340 0.033 0.000 0.202 92 Q C 0.200 176.195 176.000 -0.010 0.000 0.896 92 Q CA 0.151 55.955 55.803 0.002 0.000 0.942 92 Q CB 0.210 28.956 28.738 0.012 0.000 1.083 92 Q HN 0.405 nan 8.270 nan 0.000 0.510 93 Q N 0.726 120.512 119.800 -0.023 0.000 2.337 93 Q HA 0.101 4.461 4.340 0.033 0.000 0.270 93 Q C -0.500 175.474 176.000 -0.042 0.000 1.002 93 Q CA 0.609 56.398 55.803 -0.024 0.000 0.888 93 Q CB 0.684 29.406 28.738 -0.026 0.000 1.222 93 Q HN 0.016 nan 8.270 nan 0.000 0.400 94 K N 2.351 122.736 120.400 -0.024 0.000 2.098 94 K HA 0.540 4.880 4.320 0.033 0.000 0.258 94 K C -0.496 176.088 176.600 -0.027 0.000 0.973 94 K CA -0.245 56.025 56.287 -0.030 0.000 0.898 94 K CB 1.201 33.694 32.500 -0.012 0.000 1.057 94 K HN 0.466 nan 8.250 nan 0.000 0.447 95 M N 0.974 120.550 119.600 -0.040 0.000 2.446 95 M HA 0.233 4.733 4.480 0.033 0.000 0.294 95 M C -0.830 175.454 176.300 -0.027 0.000 1.158 95 M CA -0.715 54.568 55.300 -0.029 0.000 0.899 95 M CB 2.625 35.200 32.600 -0.043 0.000 1.687 95 M HN 0.518 nan 8.290 nan 0.000 0.455 96 T N 3.396 117.944 114.554 -0.009 0.000 2.909 96 T HA 0.512 4.882 4.350 0.033 0.000 0.289 96 T C -0.199 174.499 174.700 -0.004 0.000 1.005 96 T CA -0.393 61.707 62.100 -0.000 0.000 1.084 96 T CB 0.712 69.584 68.868 0.008 0.000 0.975 96 T HN 0.328 nan 8.240 nan 0.000 0.509 97 I N 3.703 124.278 120.570 0.008 0.000 2.328 97 I HA 0.364 4.554 4.170 0.033 0.000 0.287 97 I C 0.274 176.401 176.117 0.016 0.000 1.012 97 I CA -0.814 60.491 61.300 0.008 0.000 1.195 97 I CB 1.022 39.036 38.000 0.023 0.000 1.350 97 I HN 0.333 nan 8.210 nan 0.000 0.464 98 K N 4.505 124.910 120.400 0.008 0.000 2.118 98 K HA 0.278 4.618 4.320 0.033 0.000 0.254 98 K C 0.845 177.449 176.600 0.005 0.000 0.961 98 K CA -0.630 55.662 56.287 0.008 0.000 0.876 98 K CB 2.082 34.586 32.500 0.007 0.000 1.077 98 K HN 0.395 nan 8.250 nan 0.000 0.440 99 K N 1.109 121.511 120.400 0.004 0.000 2.442 99 K HA -0.129 4.211 4.320 0.033 0.000 0.199 99 K C 1.173 177.775 176.600 0.003 0.000 1.044 99 K CA 1.346 57.634 56.287 0.001 0.000 0.941 99 K CB 0.122 32.621 32.500 -0.000 0.000 0.759 99 K HN 0.580 nan 8.250 nan 0.000 0.472 100 A N 0.352 123.175 122.820 0.005 0.000 2.147 100 A HA -0.013 4.327 4.320 0.033 0.000 0.211 100 A C 1.214 178.802 177.584 0.008 0.000 1.160 100 A CA 0.651 52.692 52.037 0.007 0.000 0.781 100 A CB 0.116 19.120 19.000 0.007 0.000 0.842 100 A HN 0.275 nan 8.150 nan 0.000 0.475 101 D N 0.232 120.636 120.400 0.006 0.000 2.234 101 D HA 0.038 4.698 4.640 0.033 0.000 0.205 101 D C 0.651 176.955 176.300 0.007 0.000 0.962 101 D CA 0.227 54.230 54.000 0.006 0.000 0.855 101 D CB -0.197 40.604 40.800 0.001 0.000 0.951 101 D HN 0.374 nan 8.370 nan 0.000 0.500 102 L N 1.752 122.978 121.223 0.004 0.000 2.593 102 L HA -0.037 4.323 4.340 0.033 0.000 0.287 102 L C 1.483 178.365 176.870 0.020 0.000 1.243 102 L CA 0.279 55.121 54.840 0.003 0.000 0.890 102 L CB 0.085 42.142 42.059 -0.004 0.000 1.134 102 L HN 0.101 nan 8.230 nan 0.000 0.502 103 T N -1.571 113.003 114.554 0.033 0.000 2.688 103 T HA 0.174 4.544 4.350 0.033 0.000 0.249 103 T C 1.006 175.758 174.700 0.088 0.000 0.944 103 T CA -0.266 61.870 62.100 0.060 0.000 1.058 103 T CB 0.444 69.358 68.868 0.076 0.000 1.673 103 T HN 0.635 nan 8.240 nan 0.000 0.565 104 N N -0.423 118.357 118.700 0.133 0.000 2.461 104 N HA -0.021 4.739 4.740 0.033 0.000 0.188 104 N C -0.067 175.641 175.510 0.330 0.000 1.134 104 N CA -0.037 53.122 53.050 0.182 0.000 0.878 104 N CB 0.204 38.789 38.487 0.162 0.000 0.972 104 N HN 0.771 nan 8.380 nan 0.000 0.456 105 W N 1.150 122.473 121.300 0.038 0.000 2.916 105 W HA 0.301 4.967 4.660 0.010 0.000 0.317 105 W C -1.914 174.624 176.519 0.032 0.000 1.047 105 W CA -0.523 56.848 57.345 0.042 0.000 1.234 105 W CB 0.436 29.928 29.460 0.053 0.000 1.143 105 W HN -0.065 nan 8.180 nan 0.000 0.372 106 N N 7.029 125.453 118.700 -0.459 0.000 2.679 106 N HA 0.136 4.896 4.740 0.033 0.000 0.302 106 N C -1.734 173.467 175.510 -0.514 0.000 1.941 106 N CA -1.259 51.565 53.050 -0.378 0.000 0.875 106 N CB 1.166 39.548 38.487 -0.175 0.000 1.278 106 N HN 0.077 nan 8.380 nan 0.000 0.490 107 P HA -0.191 nan 4.420 nan 0.000 0.216 107 P C 1.032 178.109 177.300 -0.371 0.000 1.150 107 P CA 1.228 63.952 63.100 -0.628 0.000 0.843 107 P CB 0.523 31.868 31.700 -0.591 0.000 0.787 108 V N 0.121 119.855 119.914 -0.300 0.000 2.521 108 V HA -0.099 4.041 4.120 0.033 0.000 0.239 108 V C 2.938 179.017 176.094 -0.025 0.000 1.053 108 V CA 2.171 64.359 62.300 -0.187 0.000 1.073 108 V CB -1.873 29.827 31.823 -0.206 0.000 0.746 108 V HN 0.192 nan 8.190 nan 0.000 0.476 109 T N 0.758 115.267 114.554 -0.075 0.000 2.737 109 T HA -0.299 4.071 4.350 0.033 0.000 0.269 109 T C 1.659 176.386 174.700 0.045 0.000 1.040 109 T CA 1.897 63.988 62.100 -0.016 0.000 1.142 109 T CB -0.641 68.185 68.868 -0.069 0.000 0.861 109 T HN 0.781 nan 8.240 nan 0.000 0.456 110 E N 1.747 121.922 120.200 -0.042 0.000 2.331 110 E HA -0.190 4.180 4.350 0.033 0.000 0.199 110 E C 1.851 178.430 176.600 -0.034 0.000 1.008 110 E CA 0.935 57.305 56.400 -0.050 0.000 0.843 110 E CB -0.368 29.267 29.700 -0.108 0.000 0.761 110 E HN 0.540 nan 8.360 nan 0.000 0.507 111 K N -0.415 119.980 120.400 -0.008 0.000 2.459 111 K HA -0.016 4.324 4.320 0.033 0.000 0.193 111 K C 0.096 176.551 176.600 -0.242 0.000 1.030 111 K CA 0.525 56.735 56.287 -0.128 0.000 1.026 111 K CB 0.181 32.570 32.500 -0.185 0.000 0.809 111 K HN 0.243 nan 8.250 nan 0.000 0.504 112 Y N -0.040 120.213 120.300 -0.077 0.000 2.706 112 Y HA 0.140 4.708 4.550 0.030 0.000 0.255 112 Y C -0.045 175.826 175.900 -0.049 0.000 1.163 112 Y CA -0.908 57.156 58.100 -0.059 0.000 1.174 112 Y CB 0.461 38.886 38.460 -0.059 0.000 1.200 112 Y HN -0.314 nan 8.280 nan 0.000 0.544 113 V N 1.304 121.254 119.914 0.060 0.000 2.475 113 V HA 0.243 4.383 4.120 0.033 0.000 0.292 113 V C 1.241 177.347 176.094 0.020 0.000 1.003 113 V CA 1.543 63.861 62.300 0.030 0.000 1.120 113 V CB -0.073 31.751 31.823 0.001 0.000 0.937 113 V HN 0.783 nan 8.190 nan 0.000 0.476 114 G N 3.850 112.667 108.800 0.028 0.000 2.218 114 G HA2 -0.203 3.776 3.960 0.033 0.000 0.216 114 G HA3 -0.203 3.776 3.960 0.033 0.000 0.216 114 G C 0.083 175.001 174.900 0.030 0.000 0.994 114 G CA 0.249 45.360 45.100 0.019 0.000 0.637 114 G HN 0.638 nan 8.290 nan 0.000 0.505 115 N N -0.582 118.154 118.700 0.061 0.000 2.989 115 N HA 0.712 5.472 4.740 0.033 0.000 0.338 115 N C -0.028 175.538 175.510 0.094 0.000 1.369 115 N CA -0.213 52.886 53.050 0.081 0.000 0.794 115 N CB 1.270 39.820 38.487 0.104 0.000 1.359 115 N HN 0.307 nan 8.380 nan 0.000 0.609 116 T N -1.518 113.096 114.554 0.101 0.000 2.950 116 T HA 0.705 5.075 4.350 0.033 0.000 0.288 116 T C -0.601 174.091 174.700 -0.013 0.000 1.035 116 T CA -0.707 61.415 62.100 0.037 0.000 1.028 116 T CB 1.255 70.133 68.868 0.018 0.000 1.109 116 T HN 0.259 nan 8.240 nan 0.000 0.514 117 M N 2.003 121.526 119.600 -0.127 0.000 2.378 117 M HA 0.372 4.872 4.480 0.033 0.000 0.289 117 M C 0.041 176.247 176.300 -0.155 0.000 1.136 117 M CA -0.835 54.310 55.300 -0.258 0.000 0.917 117 M CB 2.901 35.234 32.600 -0.445 0.000 1.669 117 M HN 1.030 nan 8.290 nan 0.000 0.461 118 T N -0.827 113.653 114.554 -0.124 0.000 2.788 118 T HA 0.395 4.765 4.350 0.033 0.000 0.287 118 T C 1.108 175.739 174.700 -0.114 0.000 1.007 118 T CA -0.726 61.322 62.100 -0.086 0.000 1.005 118 T CB 0.788 69.632 68.868 -0.040 0.000 1.012 118 T HN 0.659 nan 8.240 nan 0.000 0.530 119 L N 0.810 121.964 121.223 -0.115 0.000 2.131 119 L HA -0.025 4.335 4.340 0.033 0.000 0.210 119 L C 3.143 179.958 176.870 -0.092 0.000 1.092 119 L CA 1.460 56.209 54.840 -0.151 0.000 0.759 119 L CB -1.001 40.926 42.059 -0.219 0.000 0.903 119 L HN 0.953 nan 8.230 nan 0.000 0.435 120 A N 0.119 122.942 122.820 0.005 0.000 1.877 120 A HA -0.215 4.125 4.320 0.033 0.000 0.216 120 A C 2.167 179.756 177.584 0.008 0.000 1.186 120 A CA 1.617 53.746 52.037 0.154 0.000 0.620 120 A CB -0.413 18.721 19.000 0.223 0.000 0.822 120 A HN 0.442 nan 8.150 nan 0.000 0.443 121 E N -0.201 119.971 120.200 -0.047 0.000 2.110 121 E HA -0.149 4.221 4.350 0.033 0.000 0.193 121 E C 1.969 178.442 176.600 -0.212 0.000 0.988 121 E CA 1.114 57.443 56.400 -0.118 0.000 0.804 121 E CB -0.299 29.304 29.700 -0.161 0.000 0.745 121 E HN 0.615 nan 8.360 nan 0.000 0.458 122 L N 0.688 121.778 121.223 -0.221 0.000 2.056 122 L HA -0.166 4.194 4.340 0.033 0.000 0.207 122 L C 2.552 179.256 176.870 -0.277 0.000 1.078 122 L CA 0.890 55.593 54.840 -0.228 0.000 0.749 122 L CB -0.248 41.697 42.059 -0.191 0.000 0.901 122 L HN 0.052 nan 8.230 nan 0.000 0.433 123 S N -0.031 115.445 115.700 -0.374 0.000 2.368 123 S HA -0.187 4.303 4.470 0.033 0.000 0.225 123 S C 2.187 176.273 174.600 -0.857 0.000 1.030 123 S CA 1.227 59.061 58.200 -0.611 0.000 0.999 123 S CB -0.356 62.340 63.200 -0.841 0.000 0.844 123 S HN 0.500 nan 8.310 nan 0.000 0.459 124 A N 1.618 123.889 122.820 -0.916 0.000 1.902 124 A HA 0.081 4.421 4.320 0.033 0.000 0.217 124 A C 2.360 179.772 177.584 -0.287 0.000 1.181 124 A CA 1.752 53.334 52.037 -0.758 0.000 0.623 124 A CB -1.090 17.717 19.000 -0.322 0.000 0.818 124 A HN 0.520 nan 8.150 nan 0.000 0.443 125 A N -0.370 122.337 122.820 -0.189 0.000 1.902 125 A HA -0.105 4.235 4.320 0.033 0.000 0.217 125 A C 2.483 180.068 177.584 0.002 0.000 1.181 125 A CA 2.583 54.598 52.037 -0.036 0.000 0.623 125 A CB -1.366 17.568 19.000 -0.110 0.000 0.818 125 A HN 0.802 nan 8.150 nan 0.000 0.443 126 T N -1.828 112.670 114.554 -0.092 0.000 2.857 126 T HA -0.007 4.363 4.350 0.033 0.000 0.266 126 T C 1.837 176.519 174.700 -0.030 0.000 1.048 126 T CA 1.425 63.502 62.100 -0.038 0.000 1.139 126 T CB -0.437 68.390 68.868 -0.069 0.000 0.874 126 T HN 0.282 nan 8.240 nan 0.000 0.455 127 L N 0.256 121.407 121.223 -0.119 0.000 2.095 127 L HA 0.071 4.431 4.340 0.033 0.000 0.204 127 L C 3.090 179.931 176.870 -0.048 0.000 1.080 127 L CA 1.220 56.010 54.840 -0.085 0.000 0.759 127 L CB -0.400 41.570 42.059 -0.150 0.000 0.914 127 L HN 0.331 nan 8.230 nan 0.000 0.439 128 Q N -1.662 118.099 119.800 -0.064 0.000 2.376 128 Q HA -0.025 4.335 4.340 0.033 0.000 0.206 128 Q C 0.757 176.549 176.000 -0.346 0.000 0.921 128 Q CA 0.849 56.557 55.803 -0.158 0.000 0.911 128 Q CB 0.446 29.103 28.738 -0.135 0.000 1.032 128 Q HN 0.500 nan 8.270 nan 0.000 0.510 129 Y N -1.192 119.139 120.300 0.053 0.000 2.563 129 Y HA 0.247 4.816 4.550 0.032 0.000 0.250 129 Y C 0.620 176.670 175.900 0.249 0.000 1.126 129 Y CA -0.299 57.885 58.100 0.140 0.000 1.231 129 Y CB 1.271 39.789 38.460 0.097 0.000 1.288 129 Y HN -0.166 nan 8.280 nan 0.000 0.537 130 S N 1.542 117.391 115.700 0.248 0.000 3.641 130 S HA -0.221 4.269 4.470 0.033 0.000 0.346 130 S C -0.122 174.699 174.600 0.368 0.000 1.074 130 S CA 0.643 58.979 58.200 0.226 0.000 1.026 130 S CB -1.221 62.066 63.200 0.145 0.000 0.908 130 S HN 0.580 nan 8.310 nan 0.000 0.479 131 D N 0.908 121.467 120.400 0.264 0.000 2.412 131 D HA 0.087 4.747 4.640 0.033 0.000 0.257 131 D C 1.286 177.669 176.300 0.137 0.000 1.217 131 D CA -0.034 54.059 54.000 0.156 0.000 0.897 131 D CB 0.339 41.142 40.800 0.004 0.000 1.132 131 D HN 0.363 nan 8.370 nan 0.000 0.493 132 N N 2.200 121.016 118.700 0.195 0.000 2.188 132 N HA -0.115 4.644 4.740 0.033 0.000 0.184 132 N C 1.551 177.100 175.510 0.064 0.000 1.018 132 N CA 0.984 54.116 53.050 0.136 0.000 0.858 132 N CB -0.137 38.457 38.487 0.177 0.000 0.989 132 N HN 0.431 nan 8.380 nan 0.000 0.426 133 T N 0.817 115.391 114.554 0.033 0.000 2.746 133 T HA -0.061 4.309 4.350 0.033 0.000 0.267 133 T C 1.917 176.607 174.700 -0.016 0.000 1.039 133 T CA 1.323 63.425 62.100 0.003 0.000 1.142 133 T CB -0.299 68.556 68.868 -0.021 0.000 0.866 133 T HN 0.328 nan 8.240 nan 0.000 0.444 134 A N 1.400 124.200 122.820 -0.033 0.000 1.902 134 A HA -0.079 4.261 4.320 0.033 0.000 0.217 134 A C 2.236 179.795 177.584 -0.041 0.000 1.181 134 A CA 1.930 53.930 52.037 -0.062 0.000 0.623 134 A CB -0.661 18.287 19.000 -0.087 0.000 0.818 134 A HN 0.458 nan 8.150 nan 0.000 0.443 135 M N 0.713 120.308 119.600 -0.009 0.000 2.065 135 M HA -0.147 4.353 4.480 0.033 0.000 0.259 135 M C 1.330 177.638 176.300 0.013 0.000 1.069 135 M CA 2.216 57.519 55.300 0.006 0.000 1.110 135 M CB -0.810 31.810 32.600 0.034 0.000 1.328 135 M HN 0.349 nan 8.290 nan 0.000 0.405 136 N N 0.229 118.941 118.700 0.019 0.000 2.289 136 N HA -0.124 4.636 4.740 0.033 0.000 0.184 136 N C 1.530 177.049 175.510 0.016 0.000 1.016 136 N CA 0.938 54.001 53.050 0.022 0.000 0.872 136 N CB -0.334 38.167 38.487 0.024 0.000 0.973 136 N HN 0.379 nan 8.380 nan 0.000 0.433 137 K N 0.837 121.237 120.400 0.000 0.000 2.057 137 K HA 0.063 4.402 4.320 0.033 0.000 0.206 137 K C 2.063 178.673 176.600 0.016 0.000 1.050 137 K CA 0.420 56.705 56.287 -0.003 0.000 0.935 137 K CB -0.414 32.064 32.500 -0.037 0.000 0.715 137 K HN 0.259 nan 8.250 nan 0.000 0.439 138 L N 0.591 121.814 121.223 0.001 0.000 2.093 138 L HA -0.122 4.238 4.340 0.033 0.000 0.208 138 L C 2.436 179.347 176.870 0.068 0.000 1.085 138 L CA 0.835 55.687 54.840 0.021 0.000 0.755 138 L CB -0.498 41.548 42.059 -0.021 0.000 0.904 138 L HN 0.091 nan 8.230 nan 0.000 0.435 139 L N -0.178 121.073 121.223 0.045 0.000 2.046 139 L HA -0.193 4.167 4.340 0.033 0.000 0.208 139 L C 2.932 179.826 176.870 0.039 0.000 1.077 139 L CA 1.195 56.062 54.840 0.045 0.000 0.747 139 L CB -0.725 41.359 42.059 0.042 0.000 0.896 139 L HN 0.240 nan 8.230 nan 0.000 0.432 140 A N -0.361 122.484 122.820 0.041 0.000 1.908 140 A HA -0.316 4.024 4.320 0.033 0.000 0.218 140 A C 2.116 179.718 177.584 0.030 0.000 1.181 140 A CA 2.094 54.149 52.037 0.031 0.000 0.627 140 A CB -0.909 18.110 19.000 0.032 0.000 0.818 140 A HN 0.566 nan 8.150 nan 0.000 0.445 141 H N -0.135 118.919 119.070 -0.026 0.000 2.352 141 H HA -0.006 4.570 4.556 0.032 0.000 0.299 141 H C 1.559 176.863 175.328 -0.040 0.000 1.097 141 H CA 1.986 58.012 56.048 -0.036 0.000 1.311 141 H CB -0.277 29.456 29.762 -0.048 0.000 1.377 141 H HN 0.361 nan 8.280 nan 0.000 0.504 142 L N -0.856 120.310 121.223 -0.095 0.000 2.478 142 L HA 0.121 4.481 4.340 0.033 0.000 0.223 142 L C 1.689 178.499 176.870 -0.100 0.000 1.140 142 L CA 0.670 55.433 54.840 -0.128 0.000 0.842 142 L CB 0.035 42.086 42.059 -0.014 0.000 0.953 142 L HN 0.710 nan 8.230 nan 0.000 0.452 143 G N -0.517 108.240 108.800 -0.072 0.000 2.131 143 G HA2 0.011 3.991 3.960 0.033 0.000 0.223 143 G HA3 0.011 3.991 3.960 0.033 0.000 0.223 143 G C 0.486 175.383 174.900 -0.006 0.000 0.990 143 G CA -0.130 44.945 45.100 -0.042 0.000 0.671 143 G HN 0.861 nan 8.290 nan 0.000 0.521 144 G N -1.220 107.585 108.800 0.009 0.000 2.497 144 G HA2 0.405 4.385 3.960 0.033 0.000 0.686 144 G HA3 0.405 4.385 3.960 0.033 0.000 0.686 144 G C -1.002 173.928 174.900 0.049 0.000 1.288 144 G CA 0.163 45.279 45.100 0.028 0.000 0.899 144 G HN 0.630 nan 8.290 nan 0.000 0.608 145 P HA -0.068 nan 4.420 nan 0.000 0.220 145 P C 1.921 179.289 177.300 0.114 0.000 1.148 145 P CA 1.965 65.120 63.100 0.092 0.000 0.803 145 P CB -0.204 31.538 31.700 0.071 0.000 0.782 146 G N 0.228 109.078 108.800 0.082 0.000 2.448 146 G HA2 -0.228 3.752 3.960 0.033 0.000 0.219 146 G HA3 -0.228 3.752 3.960 0.033 0.000 0.219 146 G C 1.618 176.578 174.900 0.101 0.000 1.127 146 G CA 0.358 45.510 45.100 0.086 0.000 0.766 146 G HN 0.268 nan 8.290 nan 0.000 0.552 147 N N 0.148 118.901 118.700 0.088 0.000 2.300 147 N HA -0.060 4.700 4.740 0.033 0.000 0.179 147 N C 2.282 177.871 175.510 0.132 0.000 1.016 147 N CA 0.836 53.937 53.050 0.086 0.000 0.876 147 N CB 0.108 38.621 38.487 0.042 0.000 0.979 147 N HN 0.205 nan 8.380 nan 0.000 0.432 148 V N 1.027 121.035 119.914 0.157 0.000 2.453 148 V HA -0.136 4.004 4.120 0.033 0.000 0.247 148 V C 2.218 178.461 176.094 0.249 0.000 1.048 148 V CA 1.502 63.921 62.300 0.199 0.000 1.049 148 V CB -0.797 31.171 31.823 0.240 0.000 0.672 148 V HN 0.279 nan 8.190 nan 0.000 0.457 149 T N 0.642 115.386 114.554 0.316 0.000 2.746 149 T HA -0.155 4.215 4.350 0.033 0.000 0.267 149 T C 2.107 176.915 174.700 0.180 0.000 1.039 149 T CA 1.639 63.946 62.100 0.344 0.000 1.142 149 T CB -0.414 68.613 68.868 0.265 0.000 0.866 149 T HN 0.559 nan 8.240 nan 0.000 0.444 150 A N 1.283 124.190 122.820 0.146 0.000 1.883 150 A HA -0.066 4.274 4.320 0.033 0.000 0.217 150 A C 2.013 179.652 177.584 0.090 0.000 1.186 150 A CA 1.535 53.633 52.037 0.101 0.000 0.624 150 A CB -1.040 18.018 19.000 0.097 0.000 0.822 150 A HN 0.482 nan 8.150 nan 0.000 0.444 151 F N 1.215 121.156 119.950 -0.014 0.000 2.095 151 F HA -0.136 4.411 4.527 0.033 0.000 0.298 151 F C 2.499 178.248 175.800 -0.085 0.000 1.104 151 F CA 1.217 59.189 58.000 -0.046 0.000 1.232 151 F CB -0.656 38.308 39.000 -0.061 0.000 0.987 151 F HN 0.255 nan 8.300 nan 0.000 0.475 152 A N 1.064 123.727 122.820 -0.261 0.000 1.883 152 A HA -0.215 4.125 4.320 0.033 0.000 0.217 152 A C 2.352 179.781 177.584 -0.259 0.000 1.186 152 A CA 1.757 53.560 52.037 -0.390 0.000 0.624 152 A CB -0.683 18.105 19.000 -0.352 0.000 0.822 152 A HN 0.378 nan 8.150 nan 0.000 0.444 153 R N 0.371 120.800 120.500 -0.118 0.000 2.096 153 R HA -0.116 4.244 4.340 0.033 0.000 0.235 153 R C 2.579 178.806 176.300 -0.122 0.000 1.127 153 R CA 1.682 57.739 56.100 -0.072 0.000 0.968 153 R CB -1.271 29.023 30.300 -0.010 0.000 0.861 153 R HN 0.756 nan 8.270 nan 0.000 0.440 154 S N 1.283 116.881 115.700 -0.170 0.000 2.442 154 S HA -0.102 4.388 4.470 0.033 0.000 0.236 154 S C 1.895 176.360 174.600 -0.225 0.000 1.007 154 S CA 1.183 59.284 58.200 -0.164 0.000 0.965 154 S CB -0.512 62.610 63.200 -0.131 0.000 0.773 154 S HN 0.544 nan 8.310 nan 0.000 0.504 155 I N -2.971 117.389 120.570 -0.351 0.000 3.861 155 I HA 0.596 4.786 4.170 0.033 0.000 0.329 155 I C 1.311 177.321 176.117 -0.179 0.000 1.321 155 I CA 0.113 61.235 61.300 -0.297 0.000 1.126 155 I CB -0.325 37.415 38.000 -0.434 0.000 1.018 155 I HN 0.351 nan 8.210 nan 0.000 0.407 156 G N 1.383 110.099 108.800 -0.139 0.000 2.157 156 G HA2 -0.269 3.711 3.960 0.033 0.000 0.239 156 G HA3 -0.269 3.711 3.960 0.033 0.000 0.239 156 G C -0.159 174.705 174.900 -0.061 0.000 0.982 156 G CA 0.249 45.300 45.100 -0.082 0.000 0.650 156 G HN 0.562 nan 8.290 nan 0.000 0.527 157 D N 1.413 121.765 120.400 -0.079 0.000 2.380 157 D HA 0.468 5.128 4.640 0.033 0.000 0.230 157 D C 1.661 177.975 176.300 0.024 0.000 1.154 157 D CA 0.561 54.547 54.000 -0.022 0.000 0.859 157 D CB 0.718 41.498 40.800 -0.035 0.000 1.045 157 D HN 0.282 nan 8.370 nan 0.000 0.495 158 T N -0.295 114.281 114.554 0.038 0.000 3.145 158 T HA 0.097 4.467 4.350 0.033 0.000 0.255 158 T C 1.188 175.932 174.700 0.074 0.000 1.039 158 T CA -0.052 62.078 62.100 0.050 0.000 0.928 158 T CB 0.337 69.221 68.868 0.027 0.000 1.029 158 T HN 0.186 nan 8.240 nan 0.000 0.554 159 T N 0.813 115.431 114.554 0.106 0.000 3.056 159 T HA 0.304 4.674 4.350 0.033 0.000 0.241 159 T C 0.174 174.963 174.700 0.148 0.000 1.006 159 T CA -0.499 61.666 62.100 0.109 0.000 1.115 159 T CB -0.233 68.699 68.868 0.106 0.000 0.939 159 T HN 0.464 nan 8.240 nan 0.000 0.462 160 F N 4.926 124.903 119.950 0.045 0.000 2.629 160 F HA 0.246 4.793 4.527 0.033 0.000 0.369 160 F C 0.529 176.359 175.800 0.049 0.000 1.125 160 F CA -0.431 57.604 58.000 0.059 0.000 1.330 160 F CB 0.369 39.406 39.000 0.061 0.000 1.071 160 F HN 0.089 nan 8.300 nan 0.000 0.595 161 R N 5.857 126.013 120.500 -0.572 0.000 2.523 161 R HA 0.582 4.942 4.340 0.033 0.000 0.278 161 R C -2.556 173.433 176.300 -0.517 0.000 1.150 161 R CA -1.117 54.809 56.100 -0.290 0.000 0.987 161 R CB 0.824 31.063 30.300 -0.101 0.000 1.232 161 R HN 0.645 nan 8.270 nan 0.000 0.424 162 L N 2.836 123.936 121.223 -0.206 0.000 2.313 162 L HA 0.466 4.826 4.340 0.033 0.000 0.283 162 L C -0.326 176.537 176.870 -0.011 0.000 1.013 162 L CA 0.141 54.919 54.840 -0.104 0.000 0.816 162 L CB 1.633 43.776 42.059 0.139 0.000 1.236 162 L HN 0.848 nan 8.230 nan 0.000 0.419 163 D N 3.244 123.625 120.400 -0.031 0.000 2.482 163 D HA 0.172 4.832 4.640 0.033 0.000 0.251 163 D C 0.288 176.592 176.300 0.005 0.000 1.073 163 D CA 0.227 54.223 54.000 -0.008 0.000 0.892 163 D CB 1.071 41.856 40.800 -0.024 0.000 1.202 163 D HN 0.440 nan 8.370 nan 0.000 0.496 164 R N 0.816 121.318 120.500 0.003 0.000 2.939 164 R HA 0.440 4.800 4.340 0.033 0.000 0.254 164 R C 0.027 176.341 176.300 0.023 0.000 1.123 164 R CA -0.751 55.356 56.100 0.013 0.000 1.020 164 R CB 2.017 32.321 30.300 0.008 0.000 1.206 164 R HN -0.098 nan 8.270 nan 0.000 0.491 165 K N 0.137 120.552 120.400 0.026 0.000 2.416 165 K HA 0.359 4.699 4.320 0.033 0.000 0.244 165 K C -0.523 176.098 176.600 0.034 0.000 1.044 165 K CA -0.915 55.392 56.287 0.033 0.000 0.972 165 K CB 0.577 33.096 32.500 0.032 0.000 1.286 165 K HN 0.163 nan 8.250 nan 0.000 0.500 166 E N 1.514 121.738 120.200 0.041 0.000 2.338 166 E HA 0.083 4.453 4.350 0.033 0.000 0.272 166 E C -1.777 174.852 176.600 0.048 0.000 1.029 166 E CA -1.973 54.456 56.400 0.049 0.000 0.872 166 E CB 1.231 30.968 29.700 0.061 0.000 1.015 166 E HN 0.472 nan 8.360 nan 0.000 0.417 167 P HA 0.114 nan 4.420 nan 0.000 0.275 167 P C 0.261 177.587 177.300 0.043 0.000 1.310 167 P CA 0.199 63.332 63.100 0.055 0.000 0.904 167 P CB 0.698 32.438 31.700 0.067 0.000 1.381 168 E N 1.380 121.602 120.200 0.036 0.000 2.187 168 E HA -0.184 4.186 4.350 0.033 0.000 0.199 168 E C 1.773 178.388 176.600 0.024 0.000 1.004 168 E CA 1.283 57.701 56.400 0.029 0.000 0.813 168 E CB -1.343 28.371 29.700 0.023 0.000 0.736 168 E HN 0.322 nan 8.360 nan 0.000 0.468 169 L N -1.121 120.114 121.223 0.020 0.000 2.549 169 L HA -0.005 4.355 4.340 0.033 0.000 0.230 169 L C 0.498 177.372 176.870 0.006 0.000 1.162 169 L CA 1.417 56.260 54.840 0.006 0.000 0.834 169 L CB -0.621 41.440 42.059 0.003 0.000 0.947 169 L HN -0.080 nan 8.230 nan 0.000 0.452 170 N N -0.658 118.057 118.700 0.024 0.000 2.251 170 N HA 0.010 4.770 4.740 0.033 0.000 0.217 170 N C 1.401 176.949 175.510 0.063 0.000 1.124 170 N CA 0.610 53.681 53.050 0.035 0.000 0.843 170 N CB 0.104 38.618 38.487 0.045 0.000 1.024 170 N HN 0.555 nan 8.380 nan 0.000 0.501 171 T N -2.044 112.546 114.554 0.061 0.000 2.867 171 T HA -0.052 4.318 4.350 0.033 0.000 0.268 171 T C 1.545 176.347 174.700 0.169 0.000 1.057 171 T CA 0.690 62.850 62.100 0.100 0.000 1.136 171 T CB -0.368 68.547 68.868 0.078 0.000 0.874 171 T HN 0.194 nan 8.240 nan 0.000 0.466 172 A N 0.991 123.865 122.820 0.090 0.000 2.771 172 A HA -0.151 4.189 4.320 0.033 0.000 0.294 172 A C 0.423 177.991 177.584 -0.027 0.000 1.500 172 A CA 0.711 52.782 52.037 0.057 0.000 0.829 172 A CB -2.715 16.356 19.000 0.117 0.000 0.998 172 A HN 0.769 nan 8.150 nan 0.000 0.526 173 I N 0.342 120.883 120.570 -0.048 0.000 2.668 173 I HA 0.116 4.306 4.170 0.033 0.000 0.285 173 I C -1.707 174.181 176.117 -0.382 0.000 1.168 173 I CA -1.458 59.693 61.300 -0.248 0.000 1.424 173 I CB 0.285 38.251 38.000 -0.057 0.000 1.377 173 I HN 0.120 nan 8.210 nan 0.000 0.560 174 P HA -0.002 nan 4.420 nan 0.000 0.261 174 P C 0.865 178.009 177.300 -0.260 0.000 1.183 174 P CA 0.803 63.650 63.100 -0.422 0.000 0.761 174 P CB 0.571 32.001 31.700 -0.451 0.000 0.785 175 G N 2.132 110.803 108.800 -0.215 0.000 2.225 175 G HA2 -0.228 3.752 3.960 0.033 0.000 0.254 175 G HA3 -0.228 3.752 3.960 0.033 0.000 0.254 175 G C 0.167 174.991 174.900 -0.126 0.000 0.988 175 G CA 0.022 45.029 45.100 -0.155 0.000 0.625 175 G HN 0.637 nan 8.290 nan 0.000 0.527 176 D N 0.935 121.257 120.400 -0.131 0.000 2.312 176 D HA 0.419 5.079 4.640 0.033 0.000 0.252 176 D C 1.292 177.535 176.300 -0.095 0.000 1.150 176 D CA -0.255 53.687 54.000 -0.096 0.000 0.870 176 D CB 0.604 41.353 40.800 -0.084 0.000 1.153 176 D HN 0.453 nan 8.370 nan 0.000 0.457 177 E N 2.379 122.533 120.200 -0.077 0.000 2.478 177 E HA 0.030 4.400 4.350 0.033 0.000 0.194 177 E C 0.268 176.823 176.600 -0.075 0.000 1.045 177 E CA -0.027 56.329 56.400 -0.074 0.000 0.868 177 E CB 0.463 30.128 29.700 -0.058 0.000 0.885 177 E HN 0.287 nan 8.360 nan 0.000 0.505 178 R N 1.986 122.445 120.500 -0.068 0.000 2.623 178 R HA -0.026 4.334 4.340 0.033 0.000 0.271 178 R C -0.150 176.094 176.300 -0.094 0.000 1.043 178 R CA 0.254 56.312 56.100 -0.070 0.000 1.083 178 R CB 0.188 30.459 30.300 -0.048 0.000 0.974 178 R HN 0.088 nan 8.270 nan 0.000 0.436 179 D N 0.741 121.065 120.400 -0.126 0.000 2.689 179 D HA -0.166 4.494 4.640 0.033 0.000 0.237 179 D C -0.171 176.018 176.300 -0.183 0.000 1.148 179 D CA 1.691 55.587 54.000 -0.173 0.000 0.656 179 D CB -0.919 39.817 40.800 -0.107 0.000 1.050 179 D HN 0.745 nan 8.370 nan 0.000 0.426 180 T N -3.862 110.577 114.554 -0.192 0.000 2.887 180 T HA 0.779 5.149 4.350 0.033 0.000 0.292 180 T C -0.059 174.577 174.700 -0.108 0.000 1.087 180 T CA -0.451 61.575 62.100 -0.124 0.000 1.009 180 T CB 3.682 72.506 68.868 -0.073 0.000 1.203 180 T HN 0.071 nan 8.240 nan 0.000 0.518 181 T N -0.317 114.264 114.554 0.045 0.000 2.693 181 T HA 0.633 5.003 4.350 0.033 0.000 0.304 181 T C -1.310 173.552 174.700 0.271 0.000 1.471 181 T CA -0.189 61.994 62.100 0.139 0.000 0.993 181 T CB 1.088 70.076 68.868 0.200 0.000 1.554 181 T HN 1.318 nan 8.240 nan 0.000 0.496 182 S N 0.913 116.760 115.700 0.246 0.000 2.638 182 S HA 0.621 5.111 4.470 0.033 0.000 0.298 182 S C -2.197 172.508 174.600 0.174 0.000 1.111 182 S CA -1.213 57.145 58.200 0.263 0.000 1.027 182 S CB 1.530 64.829 63.200 0.165 0.000 1.064 182 S HN 0.470 nan 8.310 nan 0.000 0.525 183 P HA -0.054 nan 4.420 nan 0.000 0.216 183 P C 1.597 178.830 177.300 -0.111 0.000 1.153 183 P CA 0.430 63.413 63.100 -0.194 0.000 0.848 183 P CB 0.019 31.585 31.700 -0.224 0.000 0.787 184 L N -0.330 120.879 121.223 -0.024 0.000 2.056 184 L HA -0.060 4.300 4.340 0.033 0.000 0.207 184 L C 2.205 179.074 176.870 -0.002 0.000 1.078 184 L CA 1.959 56.789 54.840 -0.017 0.000 0.749 184 L CB -1.556 40.506 42.059 0.006 0.000 0.901 184 L HN -0.133 nan 8.230 nan 0.000 0.433 185 A N -0.972 121.870 122.820 0.035 0.000 1.902 185 A HA -0.257 4.083 4.320 0.033 0.000 0.217 185 A C 2.308 179.925 177.584 0.056 0.000 1.181 185 A CA 2.185 54.256 52.037 0.056 0.000 0.623 185 A CB -0.672 18.387 19.000 0.099 0.000 0.818 185 A HN 0.511 nan 8.150 nan 0.000 0.443 186 M N 0.012 119.649 119.600 0.061 0.000 2.229 186 M HA 0.066 4.566 4.480 0.033 0.000 0.264 186 M C 2.101 178.393 176.300 -0.013 0.000 1.063 186 M CA 1.423 56.759 55.300 0.060 0.000 1.114 186 M CB -0.611 32.024 32.600 0.058 0.000 1.387 186 M HN 0.376 nan 8.290 nan 0.000 0.420 187 A N -0.164 122.620 122.820 -0.059 0.000 1.898 187 A HA -0.175 4.165 4.320 0.033 0.000 0.216 187 A C 2.183 179.737 177.584 -0.049 0.000 1.181 187 A CA 1.802 53.794 52.037 -0.074 0.000 0.620 187 A CB -0.585 18.361 19.000 -0.090 0.000 0.819 187 A HN 0.555 nan 8.150 nan 0.000 0.442 188 K N -0.180 120.201 120.400 -0.033 0.000 2.057 188 K HA -0.064 4.276 4.320 0.033 0.000 0.207 188 K C 2.362 178.945 176.600 -0.028 0.000 1.049 188 K CA 1.490 57.759 56.287 -0.030 0.000 0.931 188 K CB -0.195 32.292 32.500 -0.021 0.000 0.714 188 K HN 0.408 nan 8.250 nan 0.000 0.440 189 S N 1.386 117.076 115.700 -0.018 0.000 2.368 189 S HA -0.105 4.385 4.470 0.033 0.000 0.224 189 S C 1.805 176.400 174.600 -0.008 0.000 1.029 189 S CA 0.787 58.972 58.200 -0.025 0.000 0.988 189 S CB -0.187 62.999 63.200 -0.023 0.000 0.838 189 S HN 0.166 nan 8.310 nan 0.000 0.462 190 L N 2.236 123.459 121.223 -0.001 0.000 2.083 190 L HA -0.012 4.348 4.340 0.033 0.000 0.209 190 L C 2.275 179.140 176.870 -0.009 0.000 1.083 190 L CA 1.688 56.532 54.840 0.007 0.000 0.752 190 L CB -0.503 41.552 42.059 -0.008 0.000 0.899 190 L HN 0.164 nan 8.230 nan 0.000 0.433 191 R N -0.477 120.004 120.500 -0.032 0.000 2.066 191 R HA -0.155 4.205 4.340 0.033 0.000 0.232 191 R C 2.286 178.574 176.300 -0.019 0.000 1.131 191 R CA 1.545 57.620 56.100 -0.042 0.000 0.955 191 R CB -0.123 30.143 30.300 -0.057 0.000 0.851 191 R HN 0.342 nan 8.270 nan 0.000 0.432 192 K N 0.333 120.722 120.400 -0.018 0.000 2.063 192 K HA -0.128 4.212 4.320 0.033 0.000 0.208 192 K C 2.131 178.738 176.600 0.011 0.000 1.048 192 K CA 1.508 57.787 56.287 -0.013 0.000 0.928 192 K CB -0.117 32.363 32.500 -0.034 0.000 0.713 192 K HN 0.229 nan 8.250 nan 0.000 0.442 193 L N 0.378 121.618 121.223 0.027 0.000 2.072 193 L HA -0.129 4.231 4.340 0.033 0.000 0.205 193 L C 2.629 179.540 176.870 0.069 0.000 1.079 193 L CA 1.533 56.413 54.840 0.067 0.000 0.752 193 L CB -0.685 41.431 42.059 0.095 0.000 0.906 193 L HN 0.366 nan 8.230 nan 0.000 0.436 194 T N -3.658 110.932 114.554 0.060 0.000 3.044 194 T HA 0.133 4.503 4.350 0.033 0.000 0.255 194 T C 1.589 176.342 174.700 0.088 0.000 1.073 194 T CA 0.287 62.437 62.100 0.084 0.000 1.125 194 T CB 0.122 69.048 68.868 0.097 0.000 0.908 194 T HN 0.187 nan 8.240 nan 0.000 0.480 195 L N -0.186 121.067 121.223 0.050 0.000 2.766 195 L HA 0.478 4.838 4.340 0.033 0.000 0.241 195 L C 2.026 178.913 176.870 0.028 0.000 1.080 195 L CA 0.035 54.904 54.840 0.048 0.000 0.909 195 L CB -0.218 41.849 42.059 0.014 0.000 1.277 195 L HN 0.377 nan 8.230 nan 0.000 0.510 196 G N -0.321 108.489 108.800 0.016 0.000 2.735 196 G HA2 0.030 4.010 3.960 0.033 0.000 0.192 196 G HA3 0.030 4.010 3.960 0.033 0.000 0.192 196 G C 0.009 174.918 174.900 0.014 0.000 1.547 196 G CA 0.035 45.140 45.100 0.008 0.000 1.080 196 G HN 0.071 nan 8.290 nan 0.000 0.569 197 D N -0.232 120.173 120.400 0.008 0.000 2.479 197 D HA 0.241 4.901 4.640 0.033 0.000 0.218 197 D C 2.037 178.348 176.300 0.019 0.000 1.177 197 D CA 0.371 54.379 54.000 0.013 0.000 0.830 197 D CB 0.852 41.656 40.800 0.006 0.000 1.014 197 D HN 0.285 nan 8.370 nan 0.000 0.503 198 A N 0.460 123.292 122.820 0.019 0.000 1.978 198 A HA -0.036 4.304 4.320 0.033 0.000 0.220 198 A C 1.123 178.762 177.584 0.092 0.000 1.170 198 A CA 0.954 53.007 52.037 0.027 0.000 0.636 198 A CB 0.001 19.005 19.000 0.006 0.000 0.810 198 A HN 0.191 nan 8.150 nan 0.000 0.448 199 L N -2.002 119.273 121.223 0.086 0.000 2.323 199 L HA 0.664 5.024 4.340 0.033 0.000 0.265 199 L C 0.341 177.242 176.870 0.051 0.000 1.012 199 L CA -0.951 53.943 54.840 0.090 0.000 0.820 199 L CB 1.899 44.011 42.059 0.090 0.000 1.334 199 L HN 0.166 nan 8.230 nan 0.000 0.427 200 A N 0.619 123.464 122.820 0.041 0.000 2.332 200 A HA 0.502 4.842 4.320 0.033 0.000 0.258 200 A C 1.223 178.812 177.584 0.007 0.000 1.087 200 A CA 0.338 52.389 52.037 0.023 0.000 0.802 200 A CB 0.462 19.474 19.000 0.021 0.000 1.042 200 A HN 0.955 nan 8.150 nan 0.000 0.489 201 G N 0.926 109.726 108.800 0.000 0.000 2.681 201 G HA2 -0.251 3.729 3.960 0.033 0.000 0.220 201 G HA3 -0.251 3.729 3.960 0.033 0.000 0.220 201 G C -0.607 174.275 174.900 -0.029 0.000 1.210 201 G CA 1.819 46.913 45.100 -0.011 0.000 0.783 201 G HN 0.609 nan 8.290 nan 0.000 0.609 202 P HA -0.092 nan 4.420 nan 0.000 0.215 202 P C 1.902 179.150 177.300 -0.088 0.000 1.157 202 P CA 1.609 64.673 63.100 -0.060 0.000 0.874 202 P CB -0.061 31.611 31.700 -0.047 0.000 0.790 203 Q N -1.060 118.703 119.800 -0.062 0.000 2.119 203 Q HA -0.111 4.249 4.340 0.033 0.000 0.201 203 Q C 2.301 178.257 176.000 -0.073 0.000 0.972 203 Q CA 1.361 57.121 55.803 -0.073 0.000 0.847 203 Q CB -0.719 28.009 28.738 -0.017 0.000 0.903 203 Q HN 0.145 nan 8.270 nan 0.000 0.433 204 R N -0.045 120.435 120.500 -0.033 0.000 2.081 204 R HA -0.117 4.243 4.340 0.033 0.000 0.235 204 R C 1.977 178.253 176.300 -0.040 0.000 1.131 204 R CA 1.376 57.471 56.100 -0.008 0.000 0.960 204 R CB -0.294 30.014 30.300 0.013 0.000 0.856 204 R HN 0.293 nan 8.270 nan 0.000 0.436 205 A N 0.163 122.937 122.820 -0.077 0.000 1.969 205 A HA -0.199 4.141 4.320 0.033 0.000 0.218 205 A C 2.030 179.495 177.584 -0.199 0.000 1.169 205 A CA 1.431 53.402 52.037 -0.109 0.000 0.635 205 A CB -0.436 18.499 19.000 -0.108 0.000 0.810 205 A HN 0.405 nan 8.150 nan 0.000 0.445 206 Q N -0.649 118.970 119.800 -0.301 0.000 2.123 206 Q HA -0.070 4.290 4.340 0.033 0.000 0.199 206 Q C 1.829 177.447 176.000 -0.637 0.000 0.966 206 Q CA 1.512 56.943 55.803 -0.621 0.000 0.845 206 Q CB -0.477 27.794 28.738 -0.780 0.000 0.907 206 Q HN 0.490 nan 8.270 nan 0.000 0.439 207 L N -0.639 120.431 121.223 -0.255 0.000 2.027 207 L HA -0.084 4.276 4.340 0.033 0.000 0.206 207 L C 2.088 179.016 176.870 0.098 0.000 1.074 207 L CA 1.486 56.356 54.840 0.050 0.000 0.745 207 L CB -0.765 41.359 42.059 0.108 0.000 0.898 207 L HN 0.132 nan 8.230 nan 0.000 0.433 208 V N -0.055 119.884 119.914 0.042 0.000 2.343 208 V HA -0.311 3.829 4.120 0.033 0.000 0.247 208 V C 2.335 178.463 176.094 0.057 0.000 1.051 208 V CA 2.001 64.360 62.300 0.099 0.000 1.036 208 V CB -0.722 31.153 31.823 0.087 0.000 0.654 208 V HN 0.595 nan 8.190 nan 0.000 0.451 209 D N -1.155 119.213 120.400 -0.053 0.000 2.117 209 D HA -0.219 4.441 4.640 0.033 0.000 0.197 209 D C 1.968 178.320 176.300 0.087 0.000 0.987 209 D CA 1.435 55.400 54.000 -0.059 0.000 0.829 209 D CB -0.116 40.572 40.800 -0.185 0.000 0.961 209 D HN 0.463 nan 8.370 nan 0.000 0.460 210 W N 0.570 121.887 121.300 0.027 0.000 2.381 210 W HA 0.025 4.708 4.660 0.039 0.000 0.301 210 W C 2.238 178.776 176.519 0.032 0.000 1.205 210 W CA 0.359 57.721 57.345 0.028 0.000 1.285 210 W CB -1.052 28.425 29.460 0.028 0.000 1.133 210 W HN 0.138 nan 8.180 nan 0.000 0.521 211 L N 0.141 121.534 121.223 0.284 0.000 2.083 211 L HA -0.195 4.165 4.340 0.033 0.000 0.209 211 L C 2.309 179.271 176.870 0.154 0.000 1.083 211 L CA 1.329 56.285 54.840 0.192 0.000 0.752 211 L CB -0.726 41.445 42.059 0.187 0.000 0.899 211 L HN -0.099 nan 8.230 nan 0.000 0.433 212 K N -0.130 120.360 120.400 0.150 0.000 2.217 212 K HA -0.043 4.297 4.320 0.033 0.000 0.202 212 K C 1.802 178.453 176.600 0.085 0.000 1.051 212 K CA 1.006 57.361 56.287 0.113 0.000 0.952 212 K CB -0.211 32.328 32.500 0.066 0.000 0.736 212 K HN 0.339 nan 8.250 nan 0.000 0.453 213 G N 1.159 110.021 108.800 0.103 0.000 3.181 213 G HA2 -0.112 3.868 3.960 0.033 0.000 0.219 213 G HA3 -0.112 3.868 3.960 0.033 0.000 0.219 213 G C 0.112 175.020 174.900 0.013 0.000 1.182 213 G CA -0.382 44.764 45.100 0.077 0.000 0.791 213 G HN 0.156 nan 8.290 nan 0.000 0.537 214 N N 0.912 119.619 118.700 0.012 0.000 2.454 214 N HA 0.075 4.835 4.740 0.033 0.000 0.260 214 N C 1.514 176.961 175.510 -0.105 0.000 1.218 214 N CA 0.875 53.891 53.050 -0.056 0.000 0.904 214 N CB 1.094 39.575 38.487 -0.010 0.000 1.065 214 N HN 0.030 nan 8.380 nan 0.000 0.462 215 T N -1.658 112.761 114.554 -0.226 0.000 3.054 215 T HA 0.036 4.406 4.350 0.033 0.000 0.255 215 T C 1.071 175.702 174.700 -0.115 0.000 1.035 215 T CA 0.568 62.545 62.100 -0.205 0.000 0.941 215 T CB -0.449 68.185 68.868 -0.390 0.000 1.026 215 T HN 0.533 nan 8.240 nan 0.000 0.533 216 T N -2.690 111.808 114.554 -0.093 0.000 3.044 216 T HA 0.381 4.751 4.350 0.033 0.000 0.260 216 T C 1.822 176.498 174.700 -0.040 0.000 1.019 216 T CA 0.317 62.388 62.100 -0.048 0.000 0.921 216 T CB 0.090 68.929 68.868 -0.048 0.000 1.053 216 T HN 0.312 nan 8.240 nan 0.000 0.533 217 G N 0.684 109.466 108.800 -0.031 0.000 3.042 217 G HA2 0.352 4.332 3.960 0.033 0.000 0.212 217 G HA3 0.352 4.332 3.960 0.033 0.000 0.212 217 G C 1.395 176.289 174.900 -0.011 0.000 1.166 217 G CA 0.149 45.237 45.100 -0.019 0.000 0.767 217 G HN 0.537 nan 8.290 nan 0.000 0.546 218 G N 0.903 109.698 108.800 -0.007 0.000 2.507 218 G HA2 -0.254 3.726 3.960 0.033 0.000 0.221 218 G HA3 -0.254 3.726 3.960 0.033 0.000 0.221 218 G C 1.554 176.451 174.900 -0.006 0.000 1.119 218 G CA 0.823 45.922 45.100 -0.002 0.000 0.751 218 G HN 0.556 nan 8.290 nan 0.000 0.574 219 Q N -0.206 119.589 119.800 -0.007 0.000 2.319 219 Q HA 0.238 4.598 4.340 0.033 0.000 0.202 219 Q C 1.369 177.358 176.000 -0.019 0.000 0.896 219 Q CA -0.114 55.683 55.803 -0.009 0.000 0.942 219 Q CB 0.681 29.421 28.738 0.003 0.000 1.083 219 Q HN 0.425 nan 8.270 nan 0.000 0.510 220 S N 0.211 115.898 115.700 -0.022 0.000 3.574 220 S HA 0.206 4.696 4.470 0.033 0.000 0.212 220 S C 1.541 176.122 174.600 -0.031 0.000 1.056 220 S CA -0.546 57.637 58.200 -0.028 0.000 1.501 220 S CB -0.126 63.058 63.200 -0.026 0.000 0.931 220 S HN 0.106 nan 8.310 nan 0.000 0.630 221 I N 1.746 122.300 120.570 -0.026 0.000 2.185 221 I HA -0.292 3.898 4.170 0.033 0.000 0.246 221 I C 2.674 178.779 176.117 -0.020 0.000 1.088 221 I CA 1.501 62.786 61.300 -0.025 0.000 1.347 221 I CB -0.402 37.589 38.000 -0.015 0.000 1.041 221 I HN 0.373 nan 8.210 nan 0.000 0.415 222 R N 0.556 121.052 120.500 -0.008 0.000 2.105 222 R HA -0.171 4.189 4.340 0.033 0.000 0.239 222 R C 2.399 178.677 176.300 -0.037 0.000 1.135 222 R CA 1.501 57.598 56.100 -0.005 0.000 0.967 222 R CB -0.513 29.793 30.300 0.010 0.000 0.861 222 R HN 0.404 nan 8.270 nan 0.000 0.442 223 A N 0.457 123.254 122.820 -0.039 0.000 2.070 223 A HA -0.070 4.270 4.320 0.033 0.000 0.220 223 A C 1.993 179.532 177.584 -0.076 0.000 1.159 223 A CA 1.606 53.613 52.037 -0.050 0.000 0.656 223 A CB -0.478 18.498 19.000 -0.040 0.000 0.800 223 A HN 0.464 nan 8.150 nan 0.000 0.453 224 G N -1.083 107.667 108.800 -0.084 0.000 3.284 224 G HA2 0.460 4.440 3.960 0.033 0.000 0.236 224 G HA3 0.460 4.440 3.960 0.033 0.000 0.236 224 G C 0.170 174.967 174.900 -0.171 0.000 1.158 224 G CA -0.239 44.796 45.100 -0.109 0.000 0.774 224 G HN 0.339 nan 8.290 nan 0.000 0.545 225 L N -0.107 120.992 121.223 -0.207 0.000 2.333 225 L HA 0.453 4.813 4.340 0.033 0.000 0.269 225 L C -2.385 174.179 176.870 -0.510 0.000 1.010 225 L CA -2.376 52.220 54.840 -0.406 0.000 0.818 225 L CB 2.055 43.971 42.059 -0.239 0.000 1.306 225 L HN -0.210 nan 8.230 nan 0.000 0.430 226 P HA 0.020 nan 4.420 nan 0.000 0.266 226 P C 0.204 177.250 177.300 -0.422 0.000 1.195 226 P CA 0.019 62.710 63.100 -0.681 0.000 0.768 226 P CB 0.901 31.961 31.700 -1.066 0.000 0.838 227 A N 3.401 126.147 122.820 -0.123 0.000 2.024 227 A HA -0.221 4.119 4.320 0.033 0.000 0.220 227 A C 1.658 179.296 177.584 0.090 0.000 1.164 227 A CA 1.596 53.632 52.037 -0.003 0.000 0.643 227 A CB -1.236 17.787 19.000 0.040 0.000 0.806 227 A HN 0.777 nan 8.150 nan 0.000 0.451 228 H N -3.852 115.254 119.070 0.060 0.000 2.548 228 H HA 0.000 4.577 4.556 0.033 0.000 0.265 228 H C -0.262 175.246 175.328 0.301 0.000 0.969 228 H CA -0.264 55.876 56.048 0.153 0.000 1.155 228 H CB -0.572 29.276 29.762 0.143 0.000 1.394 228 H HN 0.485 nan 8.280 nan 0.000 0.570 229 W N 2.047 123.156 121.300 -0.319 0.000 2.181 229 W HA 0.279 4.959 4.660 0.033 0.000 0.335 229 W C 0.015 176.531 176.519 -0.005 0.000 1.310 229 W CA -0.796 56.446 57.345 -0.171 0.000 1.226 229 W CB 0.495 29.859 29.460 -0.159 0.000 1.155 229 W HN -0.216 nan 8.180 nan 0.000 0.565 230 V N 4.428 124.501 119.914 0.266 0.000 2.465 230 V HA 0.449 4.589 4.120 0.033 0.000 0.279 230 V C -0.013 176.306 176.094 0.376 0.000 1.045 230 V CA -0.826 61.614 62.300 0.234 0.000 0.938 230 V CB 0.984 32.868 31.823 0.101 0.000 0.986 230 V HN 0.250 nan 8.190 nan 0.000 0.467 231 V N 3.171 123.262 119.914 0.295 0.000 2.789 231 V HA 0.834 4.974 4.120 0.033 0.000 0.311 231 V C 0.337 176.593 176.094 0.270 0.000 1.073 231 V CA -0.461 62.018 62.300 0.297 0.000 0.921 231 V CB 2.206 34.138 31.823 0.183 0.000 1.009 231 V HN 0.958 nan 8.190 nan 0.000 0.426 232 G N 2.526 111.504 108.800 0.297 0.000 2.530 232 G HA2 0.769 4.749 3.960 0.033 0.000 0.316 232 G HA3 0.769 4.749 3.960 0.033 0.000 0.316 232 G C -1.462 173.519 174.900 0.135 0.000 1.298 232 G CA -0.255 44.986 45.100 0.235 0.000 0.948 232 G HN 0.812 nan 8.290 nan 0.000 0.486 233 D N 0.334 120.795 120.400 0.101 0.000 2.639 233 D HA 0.496 5.156 4.640 0.033 0.000 0.271 233 D C -1.514 174.819 176.300 0.055 0.000 1.254 233 D CA -0.848 53.191 54.000 0.064 0.000 0.810 233 D CB 2.429 43.254 40.800 0.043 0.000 1.351 233 D HN 0.291 nan 8.370 nan 0.000 0.427 234 K N 0.779 121.207 120.400 0.047 0.000 2.578 234 K HA 0.417 4.757 4.320 0.033 0.000 0.250 234 K C -0.680 175.938 176.600 0.029 0.000 0.955 234 K CA -0.287 56.024 56.287 0.040 0.000 0.825 234 K CB 1.413 33.950 32.500 0.063 0.000 1.151 234 K HN 0.593 nan 8.250 nan 0.000 0.432 235 T N -0.178 114.373 114.554 -0.005 0.000 2.810 235 T HA 0.876 5.246 4.350 0.033 0.000 0.277 235 T C 0.317 174.979 174.700 -0.064 0.000 0.973 235 T CA -0.585 61.494 62.100 -0.035 0.000 0.949 235 T CB 1.479 70.302 68.868 -0.074 0.000 1.075 235 T HN 0.622 nan 8.240 nan 0.000 0.537 236 G N -1.305 107.417 108.800 -0.129 0.000 2.655 236 G HA2 0.663 4.643 3.960 0.033 0.000 0.296 236 G HA3 0.663 4.643 3.960 0.033 0.000 0.296 236 G C -1.726 172.969 174.900 -0.341 0.000 1.485 236 G CA -0.445 44.540 45.100 -0.192 0.000 0.869 236 G HN 1.123 nan 8.290 nan 0.000 0.540 237 A N -0.225 122.292 122.820 -0.505 0.000 2.513 237 A HA 0.896 5.236 4.320 0.033 0.000 0.296 237 A C -0.085 177.203 177.584 -0.493 0.000 1.052 237 A CA -0.050 51.478 52.037 -0.848 0.000 0.714 237 A CB 0.624 18.424 19.000 -2.000 0.000 1.279 237 A HN 2.458 nan 8.150 nan 0.000 0.397 241 Y N 0.749 121.076 120.300 0.046 0.000 3.929 241 Y HA -0.080 4.490 4.550 0.035 0.000 0.225 241 Y C 1.343 177.267 175.900 0.040 0.000 1.200 241 Y CA 1.350 59.457 58.100 0.011 0.000 1.791 241 Y CB -1.723 36.724 38.460 -0.021 0.000 1.561 241 Y HN 0.899 nan 8.280 nan 0.000 0.657 242 G N -0.016 108.890 108.800 0.176 0.000 2.296 242 G HA2 -0.340 3.640 3.960 0.033 0.000 0.282 242 G HA3 -0.340 3.640 3.960 0.033 0.000 0.282 242 G C 0.269 175.395 174.900 0.377 0.000 1.014 242 G CA 0.621 45.899 45.100 0.298 0.000 0.812 242 G HN 0.585 nan 8.290 nan 0.000 0.508 243 T N 1.400 116.135 114.554 0.302 0.000 2.817 243 T HA 0.462 4.832 4.350 0.033 0.000 0.295 243 T C 0.484 175.245 174.700 0.101 0.000 0.958 243 T CA 0.943 63.139 62.100 0.159 0.000 1.157 243 T CB 0.893 69.815 68.868 0.090 0.000 0.898 243 T HN 0.314 nan 8.240 nan 0.000 0.536 244 T N 5.628 120.274 114.554 0.154 0.000 2.890 244 T HA 0.464 4.834 4.350 0.033 0.000 0.295 244 T C -0.297 174.460 174.700 0.095 0.000 0.993 244 T CA -1.021 61.111 62.100 0.052 0.000 0.979 244 T CB 0.821 69.811 68.868 0.202 0.000 0.967 244 T HN 0.431 nan 8.240 nan 0.000 0.441 245 N N 1.966 120.669 118.700 0.006 0.000 2.469 245 N HA 0.764 5.524 4.740 0.033 0.000 0.286 245 N C -1.456 174.112 175.510 0.096 0.000 1.275 245 N CA -0.683 52.445 53.050 0.130 0.000 0.790 245 N CB 2.149 40.703 38.487 0.112 0.000 1.446 245 N HN 0.614 nan 8.380 nan 0.000 0.501 246 D N 0.126 120.621 120.400 0.158 0.000 2.746 246 D HA 0.369 5.029 4.640 0.033 0.000 0.211 246 D C -1.404 174.912 176.300 0.027 0.000 1.242 246 D CA -0.461 53.579 54.000 0.066 0.000 0.790 246 D CB 1.061 41.870 40.800 0.015 0.000 1.744 246 D HN 0.498 nan 8.370 nan 0.000 0.520 247 I N 0.011 120.595 120.570 0.023 0.000 2.582 247 I HA 1.013 5.203 4.170 0.033 0.000 0.292 247 I C -1.100 175.010 176.117 -0.012 0.000 1.066 247 I CA -0.684 60.598 61.300 -0.030 0.000 1.053 247 I CB 1.894 39.889 38.000 -0.007 0.000 1.241 247 I HN 0.456 nan 8.210 nan 0.000 0.421 248 A N 4.740 127.535 122.820 -0.041 0.000 2.602 248 A HA 0.822 5.162 4.320 0.033 0.000 0.290 248 A C -1.621 175.906 177.584 -0.094 0.000 1.114 248 A CA -0.663 51.356 52.037 -0.031 0.000 0.683 248 A CB 1.946 20.943 19.000 -0.006 0.000 1.281 248 A HN 0.577 nan 8.150 nan 0.000 0.416 249 V N 1.226 121.064 119.914 -0.127 0.000 2.448 249 V HA 0.506 4.646 4.120 0.033 0.000 0.295 249 V C -0.672 175.168 176.094 -0.424 0.000 1.025 249 V CA -0.117 61.963 62.300 -0.366 0.000 0.859 249 V CB 1.158 32.691 31.823 -0.484 0.000 0.988 249 V HN 0.633 nan 8.190 nan 0.000 0.431 250 I N 3.968 124.259 120.570 -0.464 0.000 2.406 250 I HA 0.394 4.584 4.170 0.033 0.000 0.290 250 I C -0.704 175.161 176.117 -0.421 0.000 0.999 250 I CA -0.306 60.846 61.300 -0.247 0.000 1.124 250 I CB 1.744 39.712 38.000 -0.053 0.000 1.289 250 I HN 0.520 nan 8.210 nan 0.000 0.441 251 W N 8.368 129.588 121.300 -0.132 0.000 2.298 251 W HA 0.312 4.992 4.660 0.032 0.000 0.327 251 W C -2.388 173.849 176.519 -0.469 0.000 0.988 251 W CA -1.497 55.711 57.345 -0.228 0.000 1.448 251 W CB 1.311 30.690 29.460 -0.136 0.000 1.243 251 W HN 0.200 nan 8.180 nan 0.000 0.388 255 D N 1.030 121.408 120.400 -0.037 0.000 2.395 255 D HA 0.179 4.839 4.640 0.033 0.000 0.226 255 D C 0.143 176.426 176.300 -0.029 0.000 1.146 255 D CA -0.049 53.941 54.000 -0.018 0.000 0.830 255 D CB 0.080 40.879 40.800 -0.002 0.000 0.958 255 D HN -0.036 nan 8.370 nan 0.000 0.501 256 R N 0.283 120.736 120.500 -0.079 0.000 2.549 256 R HA 0.684 5.044 4.340 0.033 0.000 0.267 256 R C 0.089 176.344 176.300 -0.076 0.000 1.045 256 R CA -0.543 55.503 56.100 -0.090 0.000 1.115 256 R CB 0.901 31.111 30.300 -0.150 0.000 1.121 256 R HN 0.118 nan 8.270 nan 0.000 0.543 257 A N 3.011 125.785 122.820 -0.075 0.000 2.540 257 A HA 0.207 4.547 4.320 0.033 0.000 0.239 257 A C -2.070 175.415 177.584 -0.166 0.000 1.061 257 A CA -0.860 51.131 52.037 -0.077 0.000 0.758 257 A CB -0.477 18.480 19.000 -0.072 0.000 0.991 257 A HN 0.421 nan 8.150 nan 0.000 0.502 258 P HA 0.188 nan 4.420 nan 0.000 0.266 258 P C -0.853 176.216 177.300 -0.385 0.000 1.193 258 P CA 0.411 63.204 63.100 -0.511 0.000 0.770 258 P CB 0.312 31.604 31.700 -0.681 0.000 0.836 259 L N 2.202 123.175 121.223 -0.417 0.000 2.346 259 L HA 0.492 4.852 4.340 0.033 0.000 0.276 259 L C -0.413 176.289 176.870 -0.279 0.000 1.006 259 L CA -1.125 53.554 54.840 -0.269 0.000 0.817 259 L CB 1.929 43.875 42.059 -0.188 0.000 1.272 259 L HN 0.039 nan 8.230 nan 0.000 0.421 260 V N 4.338 124.129 119.914 -0.204 0.000 2.370 260 V HA 0.448 4.588 4.120 0.033 0.000 0.283 260 V C -0.421 175.593 176.094 -0.134 0.000 1.023 260 V CA -0.460 61.733 62.300 -0.179 0.000 0.857 260 V CB 1.869 33.602 31.823 -0.150 0.000 0.985 260 V HN 0.444 nan 8.190 nan 0.000 0.443 261 L N 6.496 127.644 121.223 -0.125 0.000 2.410 261 L HA 0.790 5.150 4.340 0.033 0.000 0.270 261 L C -0.862 175.925 176.870 -0.138 0.000 0.983 261 L CA -0.175 54.598 54.840 -0.113 0.000 0.822 261 L CB 2.193 44.203 42.059 -0.083 0.000 1.285 261 L HN 0.396 nan 8.230 nan 0.000 0.409 262 V N 3.183 122.984 119.914 -0.188 0.000 2.444 262 V HA 0.622 4.762 4.120 0.033 0.000 0.294 262 V C -0.363 175.540 176.094 -0.319 0.000 1.022 262 V CA -0.249 61.861 62.300 -0.316 0.000 0.850 262 V CB 1.974 33.520 31.823 -0.462 0.000 0.992 262 V HN 0.861 nan 8.190 nan 0.000 0.426 263 T N 1.929 116.328 114.554 -0.258 0.000 2.864 263 T HA 0.635 5.005 4.350 0.033 0.000 0.310 263 T C -1.097 173.605 174.700 0.003 0.000 1.040 263 T CA -0.586 61.429 62.100 -0.142 0.000 0.977 263 T CB 0.546 69.374 68.868 -0.068 0.000 0.976 263 T HN 0.269 nan 8.240 nan 0.000 0.459 264 Y N 2.697 122.864 120.300 -0.223 0.000 2.360 264 Y HA 0.763 5.335 4.550 0.036 0.000 0.337 264 Y C -0.642 175.198 175.900 -0.100 0.000 1.039 264 Y CA -2.414 55.519 58.100 -0.279 0.000 1.109 264 Y CB 1.736 39.773 38.460 -0.706 0.000 1.201 264 Y HN 0.796 nan 8.280 nan 0.000 0.458 265 F N 1.687 121.695 119.950 0.096 0.000 2.588 265 F HA 0.579 5.126 4.527 0.033 0.000 0.314 265 F C -0.900 175.031 175.800 0.219 0.000 1.134 265 F CA -0.404 57.699 58.000 0.172 0.000 0.961 265 F CB 1.995 41.060 39.000 0.108 0.000 1.239 265 F HN 0.379 nan 8.300 nan 0.000 0.448 266 T N 4.629 118.903 114.554 -0.467 0.000 2.896 266 T HA 0.593 4.963 4.350 0.033 0.000 0.297 266 T C -1.327 173.030 174.700 -0.572 0.000 1.108 266 T CA -0.344 61.539 62.100 -0.360 0.000 1.004 266 T CB 1.770 70.594 68.868 -0.073 0.000 1.159 266 T HN 0.762 nan 8.240 nan 0.000 0.499 267 Q N 1.906 121.550 119.800 -0.261 0.000 2.445 267 Q HA 0.401 4.761 4.340 0.033 0.000 0.281 267 Q C -1.922 174.094 176.000 0.027 0.000 1.101 267 Q CA -2.162 53.554 55.803 -0.146 0.000 0.833 267 Q CB 1.764 30.467 28.738 -0.059 0.000 1.416 267 Q HN 0.309 nan 8.270 nan 0.000 0.451 268 P HA -0.135 nan 4.420 nan 0.000 0.217 268 P C -0.659 176.761 177.300 0.199 0.000 1.151 268 P CA 1.169 64.321 63.100 0.086 0.000 0.828 268 P CB 0.353 32.079 31.700 0.043 0.000 0.788 269 Q N -0.524 119.357 119.800 0.135 0.000 2.274 269 Q HA 0.193 4.553 4.340 0.033 0.000 0.256 269 Q C 1.122 177.059 176.000 -0.105 0.000 0.927 269 Q CA -0.021 55.812 55.803 0.050 0.000 0.939 269 Q CB 0.485 29.217 28.738 -0.010 0.000 1.201 269 Q HN 0.096 nan 8.270 nan 0.000 0.426 270 Q N 2.185 121.719 119.800 -0.444 0.000 2.181 270 Q HA -0.208 4.152 4.340 0.033 0.000 0.205 270 Q C 0.331 176.013 176.000 -0.530 0.000 0.980 270 Q CA 1.884 57.004 55.803 -1.138 0.000 0.862 270 Q CB 0.300 28.458 28.738 -0.967 0.000 0.905 270 Q HN 0.814 nan 8.270 nan 0.000 0.429 271 D N -0.684 119.538 120.400 -0.297 0.000 2.358 271 D HA 0.145 4.805 4.640 0.033 0.000 0.224 271 D C -0.179 176.013 176.300 -0.179 0.000 1.123 271 D CA 0.183 54.051 54.000 -0.219 0.000 0.833 271 D CB -0.103 40.595 40.800 -0.170 0.000 0.946 271 D HN 0.282 nan 8.370 nan 0.000 0.505 272 A N 0.972 123.711 122.820 -0.135 0.000 2.466 272 A HA 0.198 4.538 4.320 0.033 0.000 0.238 272 A C 0.669 178.173 177.584 -0.133 0.000 1.074 272 A CA -0.142 51.851 52.037 -0.073 0.000 0.774 272 A CB 0.561 19.568 19.000 0.012 0.000 1.015 272 A HN -0.009 nan 8.150 nan 0.000 0.498 273 K N 0.801 121.140 120.400 -0.101 0.000 2.154 273 K HA 0.144 4.484 4.320 0.033 0.000 0.264 273 K C -0.289 176.324 176.600 0.022 0.000 1.008 273 K CA -0.231 55.955 56.287 -0.169 0.000 0.937 273 K CB 0.403 32.847 32.500 -0.092 0.000 1.002 273 K HN 0.707 nan 8.250 nan 0.000 0.469 274 W N 1.708 123.035 121.300 0.046 0.000 2.158 274 W HA 0.112 4.786 4.660 0.023 0.000 0.339 274 W C 0.696 177.266 176.519 0.085 0.000 1.294 274 W CA -0.290 57.100 57.345 0.075 0.000 1.231 274 W CB 0.044 29.523 29.460 0.033 0.000 1.143 274 W HN 0.144 nan 8.180 nan 0.000 0.571 275 R N 2.533 123.252 120.500 0.366 0.000 2.724 275 R HA 0.137 4.497 4.340 0.033 0.000 0.284 275 R C 1.007 177.335 176.300 0.048 0.000 1.481 275 R CA -0.486 55.710 56.100 0.160 0.000 1.652 275 R CB 0.212 30.564 30.300 0.086 0.000 1.175 275 R HN 0.514 nan 8.270 nan 0.000 0.613 276 K N 0.595 121.035 120.400 0.067 0.000 2.209 276 K HA -0.145 4.195 4.320 0.033 0.000 0.204 276 K C 1.212 177.789 176.600 -0.039 0.000 1.048 276 K CA 1.634 57.927 56.287 0.009 0.000 0.940 276 K CB 0.281 32.792 32.500 0.019 0.000 0.729 276 K HN 0.392 nan 8.250 nan 0.000 0.451 277 D N 0.643 121.018 120.400 -0.043 0.000 2.219 277 D HA -0.126 4.534 4.640 0.033 0.000 0.205 277 D C 1.755 177.981 176.300 -0.123 0.000 0.970 277 D CA 0.840 54.800 54.000 -0.068 0.000 0.851 277 D CB -0.311 40.459 40.800 -0.050 0.000 0.943 277 D HN -0.010 nan 8.370 nan 0.000 0.488 278 V N 1.097 120.891 119.914 -0.199 0.000 2.427 278 V HA -0.179 3.961 4.120 0.033 0.000 0.248 278 V C 2.759 178.704 176.094 -0.248 0.000 1.051 278 V CA 1.002 63.108 62.300 -0.323 0.000 1.048 278 V CB -0.442 30.948 31.823 -0.723 0.000 0.666 278 V HN 0.201 nan 8.190 nan 0.000 0.456 279 L N 0.082 121.198 121.223 -0.178 0.000 2.109 279 L HA -0.073 4.287 4.340 0.033 0.000 0.207 279 L C 2.742 179.556 176.870 -0.093 0.000 1.086 279 L CA 1.361 56.135 54.840 -0.110 0.000 0.760 279 L CB -0.893 41.133 42.059 -0.054 0.000 0.910 279 L HN 0.341 nan 8.230 nan 0.000 0.437 280 A N 0.463 123.231 122.820 -0.087 0.000 1.902 280 A HA -0.153 4.187 4.320 0.033 0.000 0.217 280 A C 2.574 180.106 177.584 -0.087 0.000 1.181 280 A CA 1.778 53.769 52.037 -0.076 0.000 0.623 280 A CB -0.643 18.316 19.000 -0.067 0.000 0.818 280 A HN 0.383 nan 8.150 nan 0.000 0.443 281 A N -0.135 122.624 122.820 -0.101 0.000 1.877 281 A HA 0.169 4.509 4.320 0.033 0.000 0.216 281 A C 2.527 180.049 177.584 -0.103 0.000 1.186 281 A CA 2.124 54.100 52.037 -0.101 0.000 0.620 281 A CB -1.080 17.851 19.000 -0.114 0.000 0.822 281 A HN 1.073 nan 8.150 nan 0.000 0.443 282 A N -0.101 122.648 122.820 -0.119 0.000 1.902 282 A HA 0.126 4.466 4.320 0.033 0.000 0.217 282 A C 2.514 180.047 177.584 -0.084 0.000 1.181 282 A CA 2.228 54.196 52.037 -0.115 0.000 0.623 282 A CB -1.053 17.872 19.000 -0.124 0.000 0.818 282 A HN 1.079 nan 8.150 nan 0.000 0.443 283 A N -0.259 122.516 122.820 -0.074 0.000 1.902 283 A HA -0.189 4.151 4.320 0.033 0.000 0.217 283 A C 2.143 179.699 177.584 -0.048 0.000 1.181 283 A CA 2.092 54.098 52.037 -0.052 0.000 0.623 283 A CB -0.481 18.491 19.000 -0.047 0.000 0.818 283 A HN 0.571 nan 8.150 nan 0.000 0.443 284 K N -0.269 120.090 120.400 -0.068 0.000 2.026 284 K HA -0.101 4.239 4.320 0.033 0.000 0.208 284 K C 1.852 178.421 176.600 -0.052 0.000 1.048 284 K CA 1.608 57.849 56.287 -0.075 0.000 0.929 284 K CB -0.344 32.104 32.500 -0.086 0.000 0.713 284 K HN 0.501 nan 8.250 nan 0.000 0.439 285 I N 1.123 121.660 120.570 -0.056 0.000 2.151 285 I HA -0.289 3.901 4.170 0.033 0.000 0.243 285 I C 2.279 178.379 176.117 -0.028 0.000 1.080 285 I CA 1.630 62.901 61.300 -0.048 0.000 1.339 285 I CB -0.340 37.619 38.000 -0.068 0.000 1.039 285 I HN 0.175 nan 8.210 nan 0.000 0.409 286 V N -2.259 117.639 119.914 -0.026 0.000 2.951 286 V HA -0.054 4.086 4.120 0.033 0.000 0.255 286 V C 2.090 178.196 176.094 0.020 0.000 1.088 286 V CA 1.608 63.904 62.300 -0.008 0.000 1.109 286 V CB -0.963 30.849 31.823 -0.018 0.000 0.724 286 V HN 0.565 nan 8.190 nan 0.000 0.471 287 T N -1.996 112.583 114.554 0.041 0.000 3.069 287 T HA 0.183 4.553 4.350 0.033 0.000 0.252 287 T C 0.699 175.489 174.700 0.149 0.000 1.053 287 T CA 0.263 62.437 62.100 0.123 0.000 0.964 287 T CB -0.302 68.696 68.868 0.216 0.000 1.005 287 T HN 0.637 nan 8.240 nan 0.000 0.532 288 E N 1.195 121.430 120.200 0.059 0.000 2.480 288 E HA 0.366 4.736 4.350 0.033 0.000 0.258 288 E C 1.328 177.980 176.600 0.086 0.000 0.984 288 E CA 1.082 57.510 56.400 0.046 0.000 0.930 288 E CB -0.557 29.144 29.700 0.003 0.000 0.936 288 E HN 0.479 nan 8.360 nan 0.000 0.466 289 G N 3.546 112.420 108.800 0.123 0.000 2.159 289 G HA2 -0.240 3.740 3.960 0.033 0.000 0.256 289 G HA3 -0.240 3.740 3.960 0.033 0.000 0.256 289 G C 0.094 175.072 174.900 0.131 0.000 0.977 289 G CA 0.360 45.530 45.100 0.117 0.000 0.652 289 G HN 0.455 nan 8.290 nan 0.000 0.531 290 K N 0.000 120.515 120.400 0.192 0.000 2.780 290 K HA 0.000 4.340 4.320 0.033 0.000 0.191 290 K CA 0.000 56.342 56.287 0.092 0.000 0.838 290 K CB 0.000 32.539 32.500 0.065 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543