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 2dt5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVPEAAISR LITYLRILEE LEAQGVHRTS SEQLGGLAQV TAFQVRKDLS DATA SEQUENCE YFGSYGTRGV GYTVPVLKRE LRHILGLNRK WGLCIVGMGR LGSALADYPG DATA SEQUENCE FGESFELRGF FDVDPEKVGR PVRGGVIEHV DLLPQRVPGR IEIALLTVPR DATA SEQUENCE EAAQKAADLL VAAGIKGILN FAPVVLEVPK EVAVENVDFL AGLTRLSFAI DATA SEQUENCE LNPKWREEMM G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.024 0.000 1.302 2 K N 0.996 121.378 120.400 -0.031 0.000 2.219 2 K HA 0.678 4.997 4.320 -0.000 0.000 0.258 2 K C 0.055 176.634 176.600 -0.036 0.000 1.008 2 K CA -0.031 56.237 56.287 -0.031 0.000 0.928 2 K CB -0.213 32.270 32.500 -0.029 0.000 0.983 2 K HN 0.191 nan 8.250 nan 0.000 0.484 3 V N 4.212 124.105 119.914 -0.036 0.000 2.585 3 V HA 0.159 4.279 4.120 -0.000 0.000 0.296 3 V C -1.295 174.772 176.094 -0.045 0.000 1.035 3 V CA -1.030 61.245 62.300 -0.042 0.000 1.084 3 V CB 0.617 32.416 31.823 -0.039 0.000 0.953 3 V HN 1.018 nan 8.190 nan 0.000 0.483 4 P HA 0.107 nan 4.420 nan 0.000 0.272 4 P C -0.167 177.100 177.300 -0.054 0.000 1.230 4 P CA -0.510 62.556 63.100 -0.057 0.000 0.788 4 P CB 0.614 32.273 31.700 -0.068 0.000 0.949 5 E N 0.439 120.607 120.200 -0.052 0.000 2.529 5 E HA 0.103 4.453 4.350 -0.000 0.000 0.259 5 E C 0.454 177.020 176.600 -0.057 0.000 0.966 5 E CA 0.012 56.384 56.400 -0.047 0.000 0.937 5 E CB 0.246 29.922 29.700 -0.039 0.000 0.923 5 E HN 0.480 nan 8.360 nan 0.000 0.468 6 A N 4.312 127.099 122.820 -0.056 0.000 2.192 6 A HA 0.268 4.588 4.320 -0.000 0.000 0.208 6 A C 1.894 179.429 177.584 -0.082 0.000 1.220 6 A CA 0.723 52.717 52.037 -0.071 0.000 0.900 6 A CB -0.022 18.939 19.000 -0.065 0.000 0.937 6 A HN 0.724 nan 8.150 nan 0.000 0.487 7 A N 0.975 123.762 122.820 -0.054 0.000 1.892 7 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 7 A C 1.869 179.398 177.584 -0.093 0.000 1.188 7 A CA 1.911 53.926 52.037 -0.035 0.000 0.631 7 A CB -0.560 18.467 19.000 0.046 0.000 0.822 7 A HN 0.388 nan 8.150 nan 0.000 0.447 8 I N 0.170 120.686 120.570 -0.090 0.000 2.394 8 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 8 I C 2.483 178.497 176.117 -0.173 0.000 1.136 8 I CA 1.577 62.790 61.300 -0.145 0.000 1.425 8 I CB -1.706 36.236 38.000 -0.098 0.000 1.079 8 I HN 0.212 nan 8.210 nan 0.000 0.425 9 S N 0.696 116.303 115.700 -0.155 0.000 2.382 9 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 9 S C 2.085 176.531 174.600 -0.257 0.000 1.027 9 S CA 0.985 59.084 58.200 -0.168 0.000 0.991 9 S CB -0.161 62.958 63.200 -0.134 0.000 0.823 9 S HN 0.418 nan 8.310 nan 0.000 0.469 10 R N 0.746 121.055 120.500 -0.319 0.000 2.081 10 R HA 0.002 4.342 4.340 -0.000 0.000 0.235 10 R C 2.245 177.966 176.300 -0.965 0.000 1.131 10 R CA 1.051 56.788 56.100 -0.606 0.000 0.960 10 R CB -0.627 29.378 30.300 -0.491 0.000 0.856 10 R HN 0.381 nan 8.270 nan 0.000 0.436 11 L N 0.457 121.347 121.223 -0.554 0.000 2.046 11 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 11 L C 2.428 179.153 176.870 -0.242 0.000 1.077 11 L CA 1.316 55.950 54.840 -0.344 0.000 0.747 11 L CB -0.472 41.423 42.059 -0.274 0.000 0.896 11 L HN 0.191 nan 8.230 nan 0.000 0.432 12 I N -0.535 119.902 120.570 -0.222 0.000 2.286 12 I HA -0.270 3.899 4.170 -0.000 0.000 0.248 12 I C 2.514 178.557 176.117 -0.123 0.000 1.115 12 I CA 1.445 62.669 61.300 -0.127 0.000 1.392 12 I CB -0.508 37.430 38.000 -0.104 0.000 1.065 12 I HN 0.255 nan 8.210 nan 0.000 0.418 13 T N 0.024 114.446 114.554 -0.220 0.000 2.708 13 T HA -0.201 4.149 4.350 -0.000 0.000 0.266 13 T C 1.765 176.445 174.700 -0.033 0.000 1.037 13 T CA 1.533 63.539 62.100 -0.156 0.000 1.146 13 T CB -0.499 68.232 68.868 -0.228 0.000 0.865 13 T HN 0.358 nan 8.240 nan 0.000 0.435 14 Y N 0.544 120.811 120.300 -0.054 0.000 2.207 14 Y HA -0.102 4.448 4.550 -0.000 0.000 0.287 14 Y C 2.411 178.275 175.900 -0.059 0.000 1.156 14 Y CA 0.056 58.115 58.100 -0.069 0.000 1.182 14 Y CB -0.294 38.105 38.460 -0.103 0.000 0.979 14 Y HN 0.120 nan 8.280 nan 0.000 0.521 15 L N 0.512 121.793 121.223 0.096 0.000 2.056 15 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 15 L C 2.271 179.166 176.870 0.041 0.000 1.078 15 L CA 1.488 56.359 54.840 0.051 0.000 0.749 15 L CB -0.460 41.616 42.059 0.029 0.000 0.901 15 L HN -0.043 nan 8.230 nan 0.000 0.433 16 R N 0.088 120.608 120.500 0.033 0.000 2.070 16 R HA -0.091 4.249 4.340 -0.000 0.000 0.233 16 R C 2.303 178.626 176.300 0.037 0.000 1.137 16 R CA 1.988 58.106 56.100 0.031 0.000 0.945 16 R CB -1.211 29.101 30.300 0.021 0.000 0.845 16 R HN 0.438 nan 8.270 nan 0.000 0.430 17 I N 0.913 121.513 120.570 0.049 0.000 2.151 17 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 17 I C 2.304 178.442 176.117 0.035 0.000 1.080 17 I CA 1.354 62.684 61.300 0.049 0.000 1.339 17 I CB -0.375 37.669 38.000 0.073 0.000 1.039 17 I HN 0.055 nan 8.210 nan 0.000 0.409 18 L N 0.202 121.443 121.223 0.031 0.000 2.083 18 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 18 L C 2.478 179.358 176.870 0.016 0.000 1.083 18 L CA 1.407 56.254 54.840 0.012 0.000 0.752 18 L CB -0.583 41.476 42.059 0.001 0.000 0.899 18 L HN 0.276 nan 8.230 nan 0.000 0.433 19 E N 0.093 120.307 120.200 0.024 0.000 2.110 19 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 19 E C 2.004 178.619 176.600 0.025 0.000 0.988 19 E CA 1.486 57.901 56.400 0.025 0.000 0.804 19 E CB -0.008 29.710 29.700 0.029 0.000 0.745 19 E HN 0.660 nan 8.360 nan 0.000 0.458 20 E N 0.834 121.050 120.200 0.026 0.000 2.170 20 E HA -0.086 4.263 4.350 -0.000 0.000 0.191 20 E C 2.166 178.782 176.600 0.026 0.000 0.981 20 E CA 0.391 56.807 56.400 0.026 0.000 0.830 20 E CB -0.244 29.472 29.700 0.028 0.000 0.775 20 E HN 0.205 nan 8.360 nan 0.000 0.470 21 L N 1.281 122.519 121.223 0.025 0.000 2.083 21 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 21 L C 2.790 179.676 176.870 0.027 0.000 1.083 21 L CA 1.581 56.437 54.840 0.026 0.000 0.752 21 L CB -0.306 41.766 42.059 0.021 0.000 0.899 21 L HN 0.256 nan 8.230 nan 0.000 0.433 22 E N 0.166 120.379 120.200 0.021 0.000 2.150 22 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 22 E C 2.152 178.770 176.600 0.031 0.000 0.985 22 E CA 0.995 57.410 56.400 0.024 0.000 0.814 22 E CB 0.079 29.789 29.700 0.016 0.000 0.752 22 E HN 0.469 nan 8.360 nan 0.000 0.466 23 A N 0.737 123.573 122.820 0.028 0.000 1.969 23 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 23 A C 1.825 179.426 177.584 0.029 0.000 1.169 23 A CA 1.034 53.087 52.037 0.027 0.000 0.635 23 A CB -0.260 18.755 19.000 0.024 0.000 0.810 23 A HN 0.290 nan 8.150 nan 0.000 0.445 24 Q N -1.139 118.680 119.800 0.030 0.000 2.373 24 Q HA 0.274 4.614 4.340 -0.000 0.000 0.206 24 Q C 1.152 177.174 176.000 0.037 0.000 0.942 24 Q CA 0.287 56.109 55.803 0.031 0.000 0.953 24 Q CB -0.068 28.689 28.738 0.031 0.000 1.022 24 Q HN 0.820 nan 8.270 nan 0.000 0.502 25 G N 0.348 109.174 108.800 0.043 0.000 2.220 25 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.269 25 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.269 25 G C 0.386 175.331 174.900 0.075 0.000 0.977 25 G CA 0.198 45.331 45.100 0.055 0.000 0.634 25 G HN 0.295 nan 8.290 nan 0.000 0.539 26 V N 1.740 121.693 119.914 0.065 0.000 2.540 26 V HA 0.150 4.269 4.120 -0.000 0.000 0.297 26 V C 1.636 177.790 176.094 0.101 0.000 1.024 26 V CA 0.840 63.186 62.300 0.077 0.000 1.105 26 V CB 1.254 33.108 31.823 0.053 0.000 0.938 26 V HN 0.469 nan 8.190 nan 0.000 0.482 27 H N 5.546 124.634 119.070 0.030 0.000 2.639 27 H HA 0.315 4.871 4.556 -0.000 0.000 0.267 27 H C 0.943 176.296 175.328 0.041 0.000 0.958 27 H CA 0.157 56.224 56.048 0.032 0.000 1.221 27 H CB 0.699 30.476 29.762 0.025 0.000 1.446 27 H HN 0.557 nan 8.280 nan 0.000 0.512 28 R N 0.332 120.891 120.500 0.098 0.000 2.744 28 R HA 0.328 4.668 4.340 -0.000 0.000 0.279 28 R C -1.200 175.145 176.300 0.075 0.000 0.977 28 R CA -0.377 55.766 56.100 0.072 0.000 0.906 28 R CB 2.538 32.911 30.300 0.123 0.000 1.197 28 R HN 0.131 nan 8.270 nan 0.000 0.463 29 T N -0.052 114.562 114.554 0.101 0.000 2.778 29 T HA 0.596 4.946 4.350 -0.000 0.000 0.293 29 T C -1.251 173.569 174.700 0.199 0.000 1.144 29 T CA -0.439 61.732 62.100 0.119 0.000 1.010 29 T CB 1.354 70.271 68.868 0.083 0.000 1.325 29 T HN 0.684 nan 8.240 nan 0.000 0.515 30 S N 0.068 115.883 115.700 0.192 0.000 2.667 30 S HA 0.550 5.020 4.470 -0.000 0.000 0.292 30 S C 0.951 175.714 174.600 0.272 0.000 1.126 30 S CA -0.533 57.808 58.200 0.235 0.000 0.881 30 S CB 1.394 64.667 63.200 0.123 0.000 1.132 30 S HN 0.552 nan 8.310 nan 0.000 0.492 31 S N 0.255 116.152 115.700 0.329 0.000 2.423 31 S HA -0.069 4.400 4.470 -0.000 0.000 0.231 31 S C 1.614 176.264 174.600 0.082 0.000 1.014 31 S CA 1.370 59.702 58.200 0.220 0.000 0.965 31 S CB -0.448 62.871 63.200 0.199 0.000 0.785 31 S HN 0.823 nan 8.310 nan 0.000 0.495 32 E N 1.154 121.409 120.200 0.092 0.000 2.046 32 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 32 E C 2.246 178.876 176.600 0.051 0.000 0.982 32 E CA 0.846 57.284 56.400 0.065 0.000 0.800 32 E CB -0.134 29.603 29.700 0.063 0.000 0.756 32 E HN 0.540 nan 8.360 nan 0.000 0.449 33 Q N 0.071 119.904 119.800 0.056 0.000 2.084 33 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 33 Q C 2.179 178.195 176.000 0.028 0.000 0.978 33 Q CA 1.143 56.973 55.803 0.044 0.000 0.844 33 Q CB -0.004 28.765 28.738 0.051 0.000 0.898 33 Q HN 0.264 nan 8.270 nan 0.000 0.426 34 L N 0.363 121.587 121.223 0.001 0.000 2.017 34 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 34 L C 2.384 179.246 176.870 -0.013 0.000 1.073 34 L CA 2.175 56.982 54.840 -0.055 0.000 0.745 34 L CB -1.226 40.698 42.059 -0.225 0.000 0.894 34 L HN 0.392 nan 8.230 nan 0.000 0.432 35 G N -1.361 107.433 108.800 -0.010 0.000 2.442 35 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 35 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 35 G C 1.581 176.521 174.900 0.066 0.000 1.141 35 G CA 0.781 45.905 45.100 0.040 0.000 0.763 35 G HN 0.540 nan 8.290 nan 0.000 0.554 36 G N 0.886 109.717 108.800 0.052 0.000 2.414 36 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.215 36 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.215 36 G C 1.773 176.708 174.900 0.059 0.000 1.188 36 G CA 0.622 45.753 45.100 0.052 0.000 0.783 36 G HN 0.407 nan 8.290 nan 0.000 0.537 37 L N 0.575 121.833 121.223 0.058 0.000 2.191 37 L HA -0.002 4.338 4.340 -0.000 0.000 0.212 37 L C 2.939 179.856 176.870 0.079 0.000 1.103 37 L CA 0.950 55.828 54.840 0.062 0.000 0.769 37 L CB -0.193 41.899 42.059 0.056 0.000 0.908 37 L HN 0.338 nan 8.230 nan 0.000 0.438 38 A N -1.464 121.420 122.820 0.107 0.000 2.348 38 A HA 0.078 4.397 4.320 -0.000 0.000 0.224 38 A C 0.896 178.538 177.584 0.097 0.000 1.227 38 A CA -0.212 51.900 52.037 0.125 0.000 0.885 38 A CB 0.057 19.213 19.000 0.260 0.000 0.933 38 A HN 0.476 nan 8.150 nan 0.000 0.506 39 Q N -0.944 118.909 119.800 0.088 0.000 2.468 39 Q HA -0.151 4.189 4.340 -0.000 0.000 0.289 39 Q C -0.258 175.791 176.000 0.083 0.000 1.299 39 Q CA 0.689 56.539 55.803 0.079 0.000 0.838 39 Q CB -2.588 26.194 28.738 0.074 0.000 1.195 39 Q HN 1.213 nan 8.270 nan 0.000 0.456 40 V N -3.592 116.383 119.914 0.100 0.000 2.925 40 V HA 0.765 4.885 4.120 -0.000 0.000 0.311 40 V C 0.517 176.671 176.094 0.100 0.000 1.104 40 V CA -0.275 62.089 62.300 0.107 0.000 0.954 40 V CB 2.065 33.977 31.823 0.148 0.000 1.022 40 V HN 0.326 nan 8.190 nan 0.000 0.427 41 T N 1.486 116.104 114.554 0.107 0.000 2.937 41 T HA 0.420 4.770 4.350 -0.000 0.000 0.316 41 T C 1.511 176.279 174.700 0.112 0.000 1.079 41 T CA 0.441 62.612 62.100 0.118 0.000 1.131 41 T CB 1.099 70.067 68.868 0.166 0.000 1.000 41 T HN 1.913 nan 8.240 nan 0.000 0.549 42 A N 2.834 125.716 122.820 0.104 0.000 1.948 42 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 42 A C 1.835 179.474 177.584 0.091 0.000 1.177 42 A CA 1.776 53.862 52.037 0.082 0.000 0.636 42 A CB -1.182 17.872 19.000 0.090 0.000 0.815 42 A HN 0.973 nan 8.150 nan 0.000 0.449 43 F N 0.547 120.494 119.950 -0.006 0.000 2.095 43 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 43 F C 2.335 178.124 175.800 -0.017 0.000 1.104 43 F CA 2.343 60.332 58.000 -0.018 0.000 1.232 43 F CB -0.507 38.490 39.000 -0.005 0.000 0.987 43 F HN 0.306 nan 8.300 nan 0.000 0.475 44 Q N 0.545 120.282 119.800 -0.105 0.000 2.084 44 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 44 Q C 2.161 178.077 176.000 -0.141 0.000 0.978 44 Q CA 2.223 57.919 55.803 -0.178 0.000 0.844 44 Q CB -0.790 27.965 28.738 0.027 0.000 0.898 44 Q HN 0.358 nan 8.270 nan 0.000 0.426 45 V N 0.695 120.552 119.914 -0.096 0.000 2.287 45 V HA -0.294 3.825 4.120 -0.000 0.000 0.248 45 V C 2.365 178.330 176.094 -0.214 0.000 1.053 45 V CA 2.314 64.495 62.300 -0.198 0.000 1.027 45 V CB -0.539 31.117 31.823 -0.280 0.000 0.646 45 V HN 0.364 nan 8.190 nan 0.000 0.447 46 R N 0.032 120.381 120.500 -0.252 0.000 2.081 46 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 46 R C 2.458 178.521 176.300 -0.394 0.000 1.131 46 R CA 1.728 57.565 56.100 -0.438 0.000 0.960 46 R CB -0.402 29.586 30.300 -0.520 0.000 0.856 46 R HN 0.498 nan 8.270 nan 0.000 0.436 47 K N 0.888 121.039 120.400 -0.415 0.000 2.063 47 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 47 K C 1.324 177.866 176.600 -0.098 0.000 1.048 47 K CA 2.003 58.089 56.287 -0.335 0.000 0.928 47 K CB 0.009 32.169 32.500 -0.566 0.000 0.713 47 K HN 0.017 nan 8.250 nan 0.000 0.442 48 D N 0.880 121.263 120.400 -0.028 0.000 2.084 48 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 48 D C 1.978 178.479 176.300 0.336 0.000 0.990 48 D CA 1.166 55.287 54.000 0.203 0.000 0.826 48 D CB -0.167 40.804 40.800 0.285 0.000 0.971 48 D HN 0.249 nan 8.370 nan 0.000 0.453 49 L N 0.418 121.746 121.223 0.175 0.000 2.291 49 L HA -0.066 4.273 4.340 -0.000 0.000 0.214 49 L C 2.376 179.411 176.870 0.275 0.000 1.120 49 L CA 0.483 55.463 54.840 0.234 0.000 0.799 49 L CB -0.183 41.965 42.059 0.149 0.000 0.925 49 L HN -0.072 nan 8.230 nan 0.000 0.446 50 S N -0.790 115.009 115.700 0.166 0.000 2.345 50 S HA -0.194 4.276 4.470 -0.000 0.000 0.219 50 S C 1.886 176.569 174.600 0.139 0.000 1.031 50 S CA 0.899 59.206 58.200 0.178 0.000 0.984 50 S CB -0.369 62.872 63.200 0.068 0.000 0.874 50 S HN 0.396 nan 8.310 nan 0.000 0.451 51 Y N 1.483 121.770 120.300 -0.022 0.000 2.139 51 Y HA -0.196 4.354 4.550 -0.000 0.000 0.282 51 Y C 1.337 177.080 175.900 -0.261 0.000 1.179 51 Y CA 1.575 59.567 58.100 -0.180 0.000 1.161 51 Y CB -0.422 37.848 38.460 -0.316 0.000 0.970 51 Y HN 0.239 nan 8.280 nan 0.000 0.511 52 F N 0.103 120.140 119.950 0.144 0.000 2.731 52 F HA 0.249 4.776 4.527 -0.000 0.000 0.304 52 F C 1.784 177.611 175.800 0.046 0.000 1.133 52 F CA 0.649 58.688 58.000 0.065 0.000 1.380 52 F CB -0.062 39.038 39.000 0.165 0.000 1.079 52 F HN 0.206 nan 8.300 nan 0.000 0.550 53 G N -0.395 108.490 108.800 0.142 0.000 2.148 53 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.254 53 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.254 53 G C 1.169 176.172 174.900 0.172 0.000 0.981 53 G CA 0.602 45.776 45.100 0.123 0.000 0.670 53 G HN 0.326 nan 8.290 nan 0.000 0.528 54 S N -0.939 114.906 115.700 0.242 0.000 2.556 54 S HA 0.307 4.777 4.470 -0.000 0.000 0.216 54 S C 0.462 175.278 174.600 0.361 0.000 0.970 54 S CA -0.310 58.042 58.200 0.253 0.000 0.912 54 S CB 0.193 63.533 63.200 0.233 0.000 0.790 54 S HN 0.517 nan 8.310 nan 0.000 0.504 55 Y N 1.898 122.307 120.300 0.182 0.000 2.299 55 Y HA 0.585 5.135 4.550 -0.000 0.000 0.326 55 Y C 1.103 177.018 175.900 0.024 0.000 1.164 55 Y CA -0.687 57.494 58.100 0.136 0.000 1.234 55 Y CB 0.581 39.109 38.460 0.114 0.000 1.219 55 Y HN 0.072 nan 8.280 nan 0.000 0.497 56 G N 2.251 110.668 108.800 -0.638 0.000 2.680 56 G HA2 0.275 4.235 3.960 -0.000 0.000 0.224 56 G HA3 0.275 4.235 3.960 -0.000 0.000 0.224 56 G C -0.663 173.864 174.900 -0.622 0.000 1.454 56 G CA 0.346 45.151 45.100 -0.491 0.000 0.900 56 G HN 0.582 nan 8.290 nan 0.000 0.570 57 T N 0.377 114.470 114.554 -0.768 0.000 2.889 57 T HA 0.409 4.759 4.350 -0.000 0.000 0.315 57 T C -1.058 173.390 174.700 -0.420 0.000 1.291 57 T CA -0.821 60.982 62.100 -0.494 0.000 1.028 57 T CB 2.126 70.852 68.868 -0.236 0.000 1.235 57 T HN 0.111 nan 8.240 nan 0.000 0.491 58 R N 1.623 122.056 120.500 -0.111 0.000 2.549 58 R HA 0.268 4.607 4.340 -0.000 0.000 0.336 58 R C 1.428 177.724 176.300 -0.007 0.000 0.891 58 R CA 1.262 57.403 56.100 0.068 0.000 1.102 58 R CB -0.935 29.425 30.300 0.100 0.000 0.899 58 R HN 1.195 nan 8.270 nan 0.000 0.407 59 G N 1.238 110.040 108.800 0.002 0.000 2.232 59 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.226 59 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.226 59 G C 0.738 175.593 174.900 -0.076 0.000 0.996 59 G CA 0.044 45.130 45.100 -0.023 0.000 0.626 59 G HN 0.406 nan 8.290 nan 0.000 0.509 60 V N 1.570 121.390 119.914 -0.157 0.000 2.970 60 V HA 0.370 4.490 4.120 -0.000 0.000 0.260 60 V C 2.429 178.400 176.094 -0.206 0.000 1.100 60 V CA 1.950 64.143 62.300 -0.177 0.000 1.122 60 V CB -1.073 30.611 31.823 -0.232 0.000 0.721 60 V HN 2.072 nan 8.190 nan 0.000 0.483 61 G N -0.261 108.371 108.800 -0.279 0.000 2.564 61 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.273 61 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.273 61 G C -0.530 174.001 174.900 -0.615 0.000 1.242 61 G CA 0.544 45.447 45.100 -0.329 0.000 0.951 61 G HN 0.429 nan 8.290 nan 0.000 0.564 62 Y N -1.246 119.065 120.300 0.019 0.000 2.588 62 Y HA 0.622 5.172 4.550 -0.000 0.000 0.343 62 Y C 0.375 176.260 175.900 -0.025 0.000 1.065 62 Y CA -0.385 57.716 58.100 0.002 0.000 1.038 62 Y CB 1.870 40.336 38.460 0.009 0.000 1.297 62 Y HN 0.548 nan 8.280 nan 0.000 0.467 63 T N 1.855 116.480 114.554 0.118 0.000 2.753 63 T HA 0.226 4.576 4.350 -0.000 0.000 0.297 63 T C 1.145 175.808 174.700 -0.061 0.000 0.981 63 T CA -0.410 61.674 62.100 -0.027 0.000 0.956 63 T CB 0.959 69.803 68.868 -0.040 0.000 0.936 63 T HN 0.576 nan 8.240 nan 0.000 0.463 64 V N 6.560 126.402 119.914 -0.120 0.000 2.226 64 V HA -0.201 3.919 4.120 -0.000 0.000 0.254 64 V C -0.014 176.027 176.094 -0.089 0.000 1.065 64 V CA 1.977 64.220 62.300 -0.094 0.000 1.039 64 V CB -1.250 30.512 31.823 -0.103 0.000 0.653 64 V HN 0.729 nan 8.190 nan 0.000 0.450 65 P HA -0.079 nan 4.420 nan 0.000 0.220 65 P C 1.820 179.102 177.300 -0.030 0.000 1.148 65 P CA 1.374 64.433 63.100 -0.067 0.000 0.803 65 P CB -0.028 31.633 31.700 -0.065 0.000 0.782 66 V N 0.505 120.400 119.914 -0.032 0.000 2.244 66 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 66 V C 2.698 178.809 176.094 0.028 0.000 1.042 66 V CA 1.579 63.884 62.300 0.008 0.000 1.006 66 V CB -1.375 30.460 31.823 0.020 0.000 0.641 66 V HN 0.026 nan 8.190 nan 0.000 0.446 67 L N 0.647 121.893 121.223 0.037 0.000 2.042 67 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 67 L C 2.450 179.331 176.870 0.019 0.000 1.076 67 L CA 2.346 57.209 54.840 0.038 0.000 0.749 67 L CB -0.889 41.170 42.059 0.001 0.000 0.893 67 L HN 0.341 nan 8.230 nan 0.000 0.432 68 K N -0.590 119.814 120.400 0.006 0.000 2.063 68 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 68 K C 2.437 179.056 176.600 0.031 0.000 1.048 68 K CA 1.750 58.045 56.287 0.015 0.000 0.928 68 K CB -0.258 32.247 32.500 0.009 0.000 0.713 68 K HN 0.327 nan 8.250 nan 0.000 0.442 69 R N 0.735 121.254 120.500 0.032 0.000 2.096 69 R HA -0.134 4.205 4.340 -0.000 0.000 0.235 69 R C 1.826 178.169 176.300 0.072 0.000 1.127 69 R CA 1.847 57.974 56.100 0.044 0.000 0.968 69 R CB 0.001 30.318 30.300 0.029 0.000 0.861 69 R HN 0.354 nan 8.270 nan 0.000 0.440 70 E N 0.395 120.637 120.200 0.070 0.000 2.047 70 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 70 E C 2.108 178.778 176.600 0.116 0.000 0.987 70 E CA 1.321 57.783 56.400 0.103 0.000 0.799 70 E CB -0.109 29.649 29.700 0.097 0.000 0.752 70 E HN 0.340 nan 8.360 nan 0.000 0.449 71 L N 0.650 121.915 121.223 0.071 0.000 2.079 71 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 71 L C 2.590 179.485 176.870 0.041 0.000 1.081 71 L CA 1.200 56.063 54.840 0.039 0.000 0.752 71 L CB -0.357 41.718 42.059 0.025 0.000 0.896 71 L HN 0.079 nan 8.230 nan 0.000 0.433 72 R N -1.366 119.171 120.500 0.061 0.000 2.096 72 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 72 R C 2.375 178.725 176.300 0.083 0.000 1.127 72 R CA 1.221 57.358 56.100 0.063 0.000 0.968 72 R CB -0.523 29.813 30.300 0.060 0.000 0.861 72 R HN 0.468 nan 8.270 nan 0.000 0.440 73 H N 0.961 120.050 119.070 0.032 0.000 2.326 73 H HA -0.061 4.494 4.556 -0.000 0.000 0.301 73 H C 2.040 177.402 175.328 0.057 0.000 1.081 73 H CA 1.661 57.732 56.048 0.039 0.000 1.334 73 H CB 0.071 29.854 29.762 0.035 0.000 1.385 73 H HN 0.118 nan 8.280 nan 0.000 0.504 74 I N 0.887 121.459 120.570 0.003 0.000 2.208 74 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 74 I C 2.416 178.497 176.117 -0.060 0.000 1.097 74 I CA 1.006 62.286 61.300 -0.033 0.000 1.363 74 I CB -0.154 37.849 38.000 0.005 0.000 1.051 74 I HN 0.223 nan 8.210 nan 0.000 0.413 75 L N 0.275 121.476 121.223 -0.037 0.000 2.478 75 L HA 0.076 4.415 4.340 -0.000 0.000 0.223 75 L C 1.561 178.479 176.870 0.079 0.000 1.140 75 L CA 0.680 55.519 54.840 -0.002 0.000 0.842 75 L CB -0.546 41.513 42.059 0.000 0.000 0.953 75 L HN 0.540 nan 8.230 nan 0.000 0.452 76 G N -0.088 108.750 108.800 0.065 0.000 2.136 76 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.242 76 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.242 76 G C 0.681 175.731 174.900 0.250 0.000 0.989 76 G CA 0.227 45.442 45.100 0.192 0.000 0.682 76 G HN 0.324 nan 8.290 nan 0.000 0.522 77 L N 0.566 121.855 121.223 0.111 0.000 2.418 77 L HA 0.086 4.426 4.340 -0.000 0.000 0.218 77 L C 2.235 179.099 176.870 -0.009 0.000 1.125 77 L CA 0.998 55.860 54.840 0.037 0.000 0.835 77 L CB -0.278 41.801 42.059 0.033 0.000 0.953 77 L HN 0.459 nan 8.230 nan 0.000 0.454 78 N N 0.404 119.112 118.700 0.013 0.000 2.434 78 N HA -0.032 4.707 4.740 -0.000 0.000 0.196 78 N C 0.368 175.845 175.510 -0.055 0.000 1.183 78 N CA 0.103 53.155 53.050 0.004 0.000 0.849 78 N CB 0.067 38.596 38.487 0.070 0.000 0.992 78 N HN 0.296 nan 8.380 nan 0.000 0.460 79 R N -0.001 120.426 120.500 -0.122 0.000 2.828 79 R HA 0.377 4.716 4.340 -0.000 0.000 0.264 79 R C -0.436 175.689 176.300 -0.292 0.000 1.022 79 R CA -0.805 55.127 56.100 -0.280 0.000 1.021 79 R CB 1.601 31.571 30.300 -0.549 0.000 1.163 79 R HN -0.012 nan 8.270 nan 0.000 0.494 80 K N 1.845 122.057 120.400 -0.313 0.000 2.389 80 K HA 0.198 4.518 4.320 -0.000 0.000 0.261 80 K C -1.373 175.122 176.600 -0.174 0.000 1.014 80 K CA -0.414 55.766 56.287 -0.178 0.000 0.920 80 K CB 0.656 33.096 32.500 -0.099 0.000 1.149 80 K HN 0.376 nan 8.250 nan 0.000 0.444 81 W N 1.870 123.138 121.300 -0.055 0.000 2.316 81 W HA 0.364 5.024 4.660 -0.000 0.000 0.321 81 W C 0.899 177.463 176.519 0.074 0.000 1.203 81 W CA -0.425 56.949 57.345 0.049 0.000 1.214 81 W CB 1.316 30.880 29.460 0.173 0.000 1.169 81 W HN 0.641 nan 8.180 nan 0.000 0.561 82 G N 3.473 112.455 108.800 0.305 0.000 2.325 82 G HA2 0.630 4.590 3.960 -0.000 0.000 0.298 82 G HA3 0.630 4.590 3.960 -0.000 0.000 0.298 82 G C -0.938 174.058 174.900 0.160 0.000 1.134 82 G CA -0.621 44.580 45.100 0.168 0.000 0.876 82 G HN 0.457 nan 8.290 nan 0.000 0.452 83 L N 0.925 122.189 121.223 0.069 0.000 2.286 83 L HA 0.784 5.124 4.340 -0.000 0.000 0.265 83 L C 0.255 177.070 176.870 -0.093 0.000 1.012 83 L CA -1.083 53.765 54.840 0.012 0.000 0.818 83 L CB 2.092 44.140 42.059 -0.019 0.000 1.337 83 L HN 0.720 nan 8.230 nan 0.000 0.438 84 C N -0.523 118.736 119.300 -0.068 0.000 3.241 84 C HA 0.750 5.210 4.460 -0.000 0.000 0.312 84 C C -0.777 174.196 174.990 -0.029 0.000 1.350 84 C CA -0.872 58.082 59.018 -0.107 0.000 1.415 84 C CB 1.072 28.904 27.740 0.154 0.000 1.770 84 C HN 0.695 nan 8.230 nan 0.000 0.466 85 I N 1.808 122.365 120.570 -0.022 0.000 2.433 85 I HA 0.548 4.718 4.170 -0.000 0.000 0.292 85 I C -0.660 175.568 176.117 0.185 0.000 1.001 85 I CA -0.632 60.719 61.300 0.087 0.000 1.119 85 I CB 2.016 40.097 38.000 0.136 0.000 1.289 85 I HN 0.564 nan 8.210 nan 0.000 0.438 86 V N 5.105 125.108 119.914 0.148 0.000 2.334 86 V HA 0.722 4.842 4.120 -0.000 0.000 0.281 86 V C 0.333 176.478 176.094 0.085 0.000 1.016 86 V CA -0.370 62.022 62.300 0.153 0.000 0.832 86 V CB 1.048 32.915 31.823 0.075 0.000 0.999 86 V HN 1.052 nan 8.190 nan 0.000 0.439 87 G N 5.913 114.764 108.800 0.084 0.000 2.698 87 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.360 87 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.360 87 G C -0.398 174.521 174.900 0.033 0.000 1.005 87 G CA -0.818 44.305 45.100 0.039 0.000 1.293 87 G HN 0.390 nan 8.290 nan 0.000 0.590 88 M N 2.208 121.832 119.600 0.039 0.000 3.709 88 M HA 0.267 4.746 4.480 -0.000 0.000 0.202 88 M C 1.351 177.653 176.300 0.003 0.000 1.360 88 M CA 0.315 55.632 55.300 0.028 0.000 1.600 88 M CB -0.512 32.108 32.600 0.033 0.000 1.061 88 M HN 0.602 nan 8.290 nan 0.000 0.575 89 G N 0.857 109.655 108.800 -0.003 0.000 2.714 89 G HA2 0.302 4.262 3.960 -0.000 0.000 0.197 89 G HA3 0.302 4.262 3.960 -0.000 0.000 0.197 89 G C 1.081 175.973 174.900 -0.013 0.000 1.449 89 G CA -0.337 44.758 45.100 -0.008 0.000 1.065 89 G HN 0.405 nan 8.290 nan 0.000 0.575 90 R N -1.167 119.326 120.500 -0.012 0.000 2.070 90 R HA -0.060 4.279 4.340 -0.000 0.000 0.232 90 R C 2.543 178.831 176.300 -0.019 0.000 1.138 90 R CA 1.331 57.424 56.100 -0.012 0.000 0.936 90 R CB -0.767 29.530 30.300 -0.005 0.000 0.839 90 R HN 0.300 nan 8.270 nan 0.000 0.429 91 L N 0.678 121.884 121.223 -0.029 0.000 2.017 91 L HA -0.029 4.310 4.340 -0.000 0.000 0.208 91 L C 2.155 178.970 176.870 -0.092 0.000 1.073 91 L CA 2.237 57.041 54.840 -0.060 0.000 0.745 91 L CB -1.108 40.897 42.059 -0.089 0.000 0.894 91 L HN 0.244 nan 8.230 nan 0.000 0.432 92 G N -1.562 107.191 108.800 -0.079 0.000 2.440 92 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 92 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 92 G C 1.563 176.466 174.900 0.005 0.000 1.154 92 G CA 0.969 46.040 45.100 -0.048 0.000 0.767 92 G HN 0.500 nan 8.290 nan 0.000 0.552 93 S N 0.886 116.583 115.700 -0.005 0.000 2.406 93 S HA 0.107 4.577 4.470 -0.000 0.000 0.228 93 S C 2.754 177.362 174.600 0.014 0.000 1.020 93 S CA 0.970 59.165 58.200 -0.008 0.000 0.965 93 S CB -0.242 62.943 63.200 -0.025 0.000 0.798 93 S HN 0.585 nan 8.310 nan 0.000 0.488 94 A N 1.731 124.559 122.820 0.014 0.000 1.902 94 A HA 0.009 4.328 4.320 -0.000 0.000 0.217 94 A C 2.078 179.718 177.584 0.094 0.000 1.181 94 A CA 1.089 53.147 52.037 0.036 0.000 0.623 94 A CB -0.741 18.265 19.000 0.009 0.000 0.818 94 A HN 0.445 nan 8.150 nan 0.000 0.443 95 L N -0.778 120.491 121.223 0.078 0.000 2.083 95 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 95 L C 3.038 180.127 176.870 0.365 0.000 1.083 95 L CA 1.014 55.965 54.840 0.185 0.000 0.752 95 L CB -0.547 41.558 42.059 0.076 0.000 0.899 95 L HN 0.448 nan 8.230 nan 0.000 0.433 96 A N -0.623 122.339 122.820 0.235 0.000 2.019 96 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 96 A C 1.675 179.377 177.584 0.197 0.000 1.164 96 A CA 1.758 53.931 52.037 0.227 0.000 0.644 96 A CB -0.296 18.712 19.000 0.013 0.000 0.805 96 A HN 0.349 nan 8.150 nan 0.000 0.449 97 D N -2.439 118.067 120.400 0.178 0.000 2.349 97 D HA 0.099 4.739 4.640 -0.000 0.000 0.214 97 D C -0.111 176.326 176.300 0.229 0.000 1.063 97 D CA -0.159 53.931 54.000 0.151 0.000 0.847 97 D CB -0.170 40.675 40.800 0.075 0.000 0.933 97 D HN 0.462 nan 8.370 nan 0.000 0.513 98 Y N 3.365 123.779 120.300 0.191 0.000 2.632 98 Y HA 0.075 4.625 4.550 -0.000 0.000 0.329 98 Y C -1.388 174.609 175.900 0.162 0.000 1.174 98 Y CA -1.590 56.576 58.100 0.111 0.000 1.469 98 Y CB 0.974 39.429 38.460 -0.009 0.000 1.242 98 Y HN -0.078 nan 8.280 nan 0.000 0.540 99 P HA 0.126 nan 4.420 nan 0.000 0.249 99 P C 0.582 177.636 177.300 -0.409 0.000 1.229 99 P CA 0.788 63.723 63.100 -0.275 0.000 0.788 99 P CB 0.333 31.910 31.700 -0.205 0.000 1.072 100 G N -1.328 106.867 108.800 -1.010 0.000 3.609 100 G HA2 0.101 4.061 3.960 -0.000 0.000 0.280 100 G HA3 0.101 4.061 3.960 -0.000 0.000 0.280 100 G C 0.481 175.318 174.900 -0.105 0.000 1.155 100 G CA -0.241 44.514 45.100 -0.576 0.000 0.876 100 G HN 0.044 nan 8.290 nan 0.000 0.535 101 F N 1.249 121.276 119.950 0.129 0.000 2.259 101 F HA 0.247 4.774 4.527 -0.000 0.000 0.298 101 F C 2.036 178.016 175.800 0.301 0.000 1.088 101 F CA 1.263 59.444 58.000 0.302 0.000 1.358 101 F CB 0.137 39.318 39.000 0.302 0.000 1.040 101 F HN 0.390 nan 8.300 nan 0.000 0.505 102 G N 0.275 109.276 108.800 0.334 0.000 2.782 102 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.228 102 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.228 102 G C 0.485 175.492 174.900 0.179 0.000 1.372 102 G CA -0.033 45.194 45.100 0.212 0.000 0.862 102 G HN 0.265 nan 8.290 nan 0.000 0.547 103 E N -0.229 120.023 120.200 0.088 0.000 2.208 103 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 103 E C 2.737 179.325 176.600 -0.020 0.000 0.988 103 E CA 1.116 57.540 56.400 0.039 0.000 0.828 103 E CB -0.125 29.583 29.700 0.015 0.000 0.763 103 E HN 0.388 nan 8.360 nan 0.000 0.478 104 S N 0.270 115.898 115.700 -0.120 0.000 2.423 104 S HA -0.048 4.421 4.470 -0.000 0.000 0.231 104 S C 0.377 174.679 174.600 -0.498 0.000 1.014 104 S CA 0.851 58.816 58.200 -0.392 0.000 0.965 104 S CB -0.012 62.761 63.200 -0.712 0.000 0.785 104 S HN 0.102 nan 8.310 nan 0.000 0.495 105 F N 1.127 121.231 119.950 0.256 0.000 2.460 105 F HA 0.483 5.010 4.527 -0.000 0.000 0.341 105 F C -0.004 175.863 175.800 0.112 0.000 1.130 105 F CA -0.791 57.353 58.000 0.240 0.000 0.962 105 F CB 1.368 40.560 39.000 0.320 0.000 1.171 105 F HN -0.089 nan 8.300 nan 0.000 0.436 106 E N 4.651 124.968 120.200 0.195 0.000 2.191 106 E HA 0.427 4.777 4.350 -0.000 0.000 0.263 106 E C -1.259 175.317 176.600 -0.040 0.000 0.881 106 E CA -0.720 55.711 56.400 0.052 0.000 0.757 106 E CB 1.370 31.102 29.700 0.053 0.000 1.147 106 E HN 0.657 nan 8.360 nan 0.000 0.414 107 L N 5.022 126.149 121.223 -0.159 0.000 2.418 107 L HA 0.231 4.570 4.340 -0.000 0.000 0.274 107 L C 1.151 177.892 176.870 -0.215 0.000 1.135 107 L CA 0.393 55.085 54.840 -0.247 0.000 0.870 107 L CB 0.377 42.300 42.059 -0.227 0.000 1.154 107 L HN 0.554 nan 8.230 nan 0.000 0.462 108 R N 2.104 122.424 120.500 -0.299 0.000 2.572 108 R HA 0.345 4.684 4.340 -0.000 0.000 0.370 108 R C 0.120 176.216 176.300 -0.340 0.000 1.005 108 R CA -0.281 55.688 56.100 -0.217 0.000 1.146 108 R CB 1.288 31.544 30.300 -0.074 0.000 1.390 108 R HN 0.760 nan 8.270 nan 0.000 0.553 109 G N 0.529 108.865 108.800 -0.773 0.000 2.733 109 G HA2 0.499 4.459 3.960 -0.000 0.000 0.297 109 G HA3 0.499 4.459 3.960 -0.000 0.000 0.297 109 G C -1.566 172.516 174.900 -1.362 0.000 1.452 109 G CA -0.560 44.036 45.100 -0.840 0.000 0.940 109 G HN 0.017 nan 8.290 nan 0.000 0.547 110 F N 0.613 120.065 119.950 -0.829 0.000 2.562 110 F HA 0.714 5.240 4.527 -0.000 0.000 0.319 110 F C -0.742 174.589 175.800 -0.780 0.000 1.154 110 F CA -0.844 56.835 58.000 -0.536 0.000 0.931 110 F CB 2.158 40.988 39.000 -0.284 0.000 1.198 110 F HN 0.334 nan 8.300 nan 0.000 0.444 111 F N 1.356 121.359 119.950 0.088 0.000 2.576 111 F HA 0.625 5.152 4.527 -0.000 0.000 0.313 111 F C -0.346 175.442 175.800 -0.020 0.000 1.078 111 F CA -0.832 57.179 58.000 0.019 0.000 0.921 111 F CB 1.986 40.974 39.000 -0.020 0.000 1.232 111 F HN 0.396 nan 8.300 nan 0.000 0.459 112 D N -0.336 120.123 120.400 0.099 0.000 2.692 112 D HA 0.419 5.058 4.640 -0.000 0.000 0.303 112 D C -0.387 175.803 176.300 -0.183 0.000 1.278 112 D CA -0.255 53.738 54.000 -0.012 0.000 0.852 112 D CB 2.643 43.443 40.800 0.001 0.000 1.375 112 D HN 0.431 nan 8.370 nan 0.000 0.453 113 V N -1.793 118.018 119.914 -0.171 0.000 3.556 113 V HA 0.308 4.427 4.120 -0.000 0.000 0.287 113 V C 0.325 176.395 176.094 -0.039 0.000 1.422 113 V CA -0.110 62.037 62.300 -0.254 0.000 1.038 113 V CB 0.561 32.312 31.823 -0.121 0.000 0.850 113 V HN 0.331 nan 8.190 nan 0.000 0.437 114 D N 2.388 122.778 120.400 -0.015 0.000 2.339 114 D HA 0.263 4.903 4.640 -0.000 0.000 0.256 114 D C -1.636 174.691 176.300 0.045 0.000 1.214 114 D CA -1.948 52.065 54.000 0.022 0.000 0.877 114 D CB 2.005 42.811 40.800 0.010 0.000 1.111 114 D HN 0.138 nan 8.370 nan 0.000 0.478 115 P HA -0.092 nan 4.420 nan 0.000 0.221 115 P C 0.543 177.869 177.300 0.043 0.000 1.145 115 P CA 0.993 64.135 63.100 0.070 0.000 0.795 115 P CB 0.287 32.025 31.700 0.063 0.000 0.775 116 E N -0.680 119.537 120.200 0.028 0.000 2.358 116 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 116 E C 1.664 178.270 176.600 0.010 0.000 1.010 116 E CA 0.630 57.040 56.400 0.016 0.000 0.856 116 E CB -0.073 29.633 29.700 0.011 0.000 0.795 116 E HN 0.288 nan 8.360 nan 0.000 0.504 117 K N 0.466 120.873 120.400 0.012 0.000 2.190 117 K HA 0.093 4.413 4.320 -0.000 0.000 0.202 117 K C 0.787 177.390 176.600 0.006 0.000 1.045 117 K CA 0.194 56.482 56.287 0.002 0.000 0.976 117 K CB 0.096 32.596 32.500 -0.000 0.000 0.849 117 K HN -0.046 nan 8.250 nan 0.000 0.468 118 V N 1.574 121.504 119.914 0.028 0.000 2.644 118 V HA 0.049 4.168 4.120 -0.000 0.000 0.305 118 V C 1.510 177.623 176.094 0.032 0.000 1.053 118 V CA 1.434 63.762 62.300 0.046 0.000 1.186 118 V CB -0.029 31.855 31.823 0.102 0.000 0.895 118 V HN 0.813 nan 8.190 nan 0.000 0.490 119 G N 3.776 112.589 108.800 0.021 0.000 2.217 119 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.246 119 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.246 119 G C 0.349 175.242 174.900 -0.011 0.000 0.990 119 G CA -0.194 44.912 45.100 0.010 0.000 0.627 119 G HN 0.557 nan 8.290 nan 0.000 0.522 120 R N 1.449 121.936 120.500 -0.022 0.000 2.490 120 R HA 0.377 4.717 4.340 -0.000 0.000 0.280 120 R C -2.217 174.040 176.300 -0.071 0.000 1.077 120 R CA -1.706 54.370 56.100 -0.041 0.000 1.065 120 R CB 0.447 30.721 30.300 -0.042 0.000 1.003 120 R HN 0.298 nan 8.270 nan 0.000 0.470 121 P HA 0.137 nan 4.420 nan 0.000 0.279 121 P C -0.493 176.713 177.300 -0.157 0.000 1.239 121 P CA -0.216 62.823 63.100 -0.101 0.000 0.789 121 P CB 1.141 32.799 31.700 -0.071 0.000 0.933 122 V N 0.082 119.854 119.914 -0.238 0.000 3.206 122 V HA 0.542 4.662 4.120 -0.000 0.000 0.305 122 V C 0.048 175.938 176.094 -0.341 0.000 1.257 122 V CA -1.746 60.346 62.300 -0.347 0.000 1.057 122 V CB 1.678 33.132 31.823 -0.614 0.000 1.075 122 V HN 0.484 nan 8.190 nan 0.000 0.443 123 R N 1.028 121.346 120.500 -0.302 0.000 2.488 123 R HA 0.389 4.729 4.340 -0.000 0.000 0.317 123 R C 1.231 177.433 176.300 -0.164 0.000 0.941 123 R CA 1.581 57.576 56.100 -0.175 0.000 1.076 123 R CB -0.348 29.899 30.300 -0.088 0.000 0.917 123 R HN 2.286 nan 8.270 nan 0.000 0.407 124 G N 1.941 110.707 108.800 -0.057 0.000 2.159 124 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.256 124 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.256 124 G C 0.258 175.212 174.900 0.090 0.000 0.977 124 G CA -0.006 45.123 45.100 0.047 0.000 0.652 124 G HN 1.201 nan 8.290 nan 0.000 0.531 125 G N -2.450 106.335 108.800 -0.025 0.000 2.392 125 G HA2 0.591 4.550 3.960 -0.000 0.000 0.260 125 G HA3 0.591 4.550 3.960 -0.000 0.000 0.260 125 G C -1.287 173.572 174.900 -0.069 0.000 1.226 125 G CA 0.470 45.588 45.100 0.030 0.000 0.913 125 G HN 1.617 nan 8.290 nan 0.000 0.483 126 V N 0.437 120.344 119.914 -0.011 0.000 2.841 126 V HA 0.651 4.771 4.120 -0.000 0.000 0.310 126 V C -0.438 175.640 176.094 -0.026 0.000 1.090 126 V CA -1.002 61.268 62.300 -0.050 0.000 0.930 126 V CB 1.679 33.489 31.823 -0.023 0.000 1.014 126 V HN 0.738 nan 8.190 nan 0.000 0.425 127 I N 5.368 125.905 120.570 -0.055 0.000 2.598 127 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 127 I C 0.488 176.589 176.117 -0.026 0.000 1.140 127 I CA 0.430 61.708 61.300 -0.038 0.000 1.420 127 I CB 0.335 38.317 38.000 -0.031 0.000 1.387 127 I HN 0.661 nan 8.210 nan 0.000 0.553 128 E N 4.379 124.533 120.200 -0.077 0.000 2.264 128 E HA 0.306 4.656 4.350 -0.000 0.000 0.260 128 E C -0.487 176.235 176.600 0.204 0.000 0.961 128 E CA -0.901 55.533 56.400 0.056 0.000 0.834 128 E CB 1.515 31.248 29.700 0.054 0.000 1.230 128 E HN 0.475 nan 8.360 nan 0.000 0.412 129 H N 1.219 120.401 119.070 0.186 0.000 2.652 129 H HA 0.019 4.575 4.556 -0.000 0.000 0.349 129 H C 0.890 176.377 175.328 0.265 0.000 1.099 129 H CA 0.087 56.245 56.048 0.184 0.000 1.417 129 H CB 1.615 31.441 29.762 0.107 0.000 1.457 129 H HN 0.352 nan 8.280 nan 0.000 0.568 130 V N 4.677 124.541 119.914 -0.083 0.000 2.828 130 V HA -0.219 3.901 4.120 -0.000 0.000 0.260 130 V C 1.197 177.350 176.094 0.099 0.000 1.101 130 V CA 2.148 64.446 62.300 -0.003 0.000 1.123 130 V CB -0.274 31.480 31.823 -0.116 0.000 0.704 130 V HN 0.715 nan 8.190 nan 0.000 0.493 131 D N -0.181 120.493 120.400 0.456 0.000 2.264 131 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 131 D C 1.854 178.220 176.300 0.110 0.000 0.966 131 D CA 1.025 55.163 54.000 0.229 0.000 0.864 131 D CB -0.089 40.793 40.800 0.135 0.000 0.933 131 D HN 0.442 nan 8.370 nan 0.000 0.499 132 L N 0.269 121.586 121.223 0.157 0.000 2.552 132 L HA 0.007 4.347 4.340 -0.000 0.000 0.227 132 L C 2.253 179.134 176.870 0.018 0.000 1.146 132 L CA -0.059 54.860 54.840 0.131 0.000 0.858 132 L CB -0.047 42.173 42.059 0.269 0.000 0.969 132 L HN 0.027 nan 8.230 nan 0.000 0.451 133 L N 0.789 121.897 121.223 -0.192 0.000 1.997 133 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 133 L C -0.075 176.712 176.870 -0.139 0.000 1.074 133 L CA 1.819 56.454 54.840 -0.342 0.000 0.763 133 L CB -1.906 39.908 42.059 -0.408 0.000 0.890 133 L HN 0.279 nan 8.230 nan 0.000 0.434 134 P HA -0.196 nan 4.420 nan 0.000 0.219 134 P C 0.770 178.062 177.300 -0.013 0.000 1.146 134 P CA 1.474 64.550 63.100 -0.040 0.000 0.808 134 P CB -0.024 31.660 31.700 -0.027 0.000 0.779 135 Q N -1.656 118.148 119.800 0.005 0.000 2.247 135 Q HA 0.211 4.551 4.340 -0.000 0.000 0.204 135 Q C 1.824 177.854 176.000 0.050 0.000 0.872 135 Q CA -0.176 55.644 55.803 0.028 0.000 0.951 135 Q CB 0.501 29.262 28.738 0.038 0.000 1.099 135 Q HN 0.138 nan 8.270 nan 0.000 0.501 136 R N -0.572 119.960 120.500 0.053 0.000 2.383 136 R HA 0.159 4.499 4.340 -0.000 0.000 0.205 136 R C 1.799 178.142 176.300 0.071 0.000 0.875 136 R CA 0.406 56.567 56.100 0.102 0.000 1.039 136 R CB 0.264 30.713 30.300 0.248 0.000 1.267 136 R HN 0.059 nan 8.270 nan 0.000 0.635 137 V N 2.156 122.081 119.914 0.019 0.000 2.255 137 V HA -0.046 4.074 4.120 -0.000 0.000 0.243 137 V C -1.570 174.537 176.094 0.022 0.000 1.038 137 V CA 1.028 63.335 62.300 0.010 0.000 1.008 137 V CB -1.179 30.622 31.823 -0.036 0.000 0.645 137 V HN 0.117 nan 8.190 nan 0.000 0.449 138 P HA 0.062 nan 4.420 nan 0.000 0.257 138 P C 0.894 178.208 177.300 0.022 0.000 1.162 138 P CA 2.142 65.252 63.100 0.017 0.000 0.762 138 P CB -0.207 31.500 31.700 0.011 0.000 0.753 139 G N 3.540 112.354 108.800 0.024 0.000 2.196 139 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.268 139 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.268 139 G C 1.083 175.996 174.900 0.022 0.000 0.975 139 G CA 0.546 45.657 45.100 0.019 0.000 0.648 139 G HN 0.552 nan 8.290 nan 0.000 0.538 140 R N -1.125 119.395 120.500 0.033 0.000 2.492 140 R HA 0.469 4.808 4.340 -0.000 0.000 0.219 140 R C 0.494 176.826 176.300 0.054 0.000 0.886 140 R CA 0.305 56.426 56.100 0.036 0.000 1.003 140 R CB 0.837 31.158 30.300 0.035 0.000 1.345 140 R HN 0.406 nan 8.270 nan 0.000 0.631 141 I N 1.003 121.612 120.570 0.066 0.000 2.468 141 I HA 0.199 4.369 4.170 -0.000 0.000 0.285 141 I C -0.263 175.916 176.117 0.104 0.000 1.039 141 I CA -0.301 61.049 61.300 0.084 0.000 1.074 141 I CB 2.291 40.332 38.000 0.068 0.000 1.228 141 I HN -0.070 nan 8.210 nan 0.000 0.436 142 E N 4.730 125.034 120.200 0.173 0.000 2.290 142 E HA 0.335 4.685 4.350 -0.000 0.000 0.197 142 E C -0.055 176.617 176.600 0.119 0.000 0.948 142 E CA 0.629 57.150 56.400 0.201 0.000 0.895 142 E CB 0.665 30.623 29.700 0.430 0.000 0.865 142 E HN 0.449 nan 8.360 nan 0.000 0.486 143 I N 0.802 121.432 120.570 0.099 0.000 2.433 143 I HA 0.545 4.714 4.170 -0.000 0.000 0.292 143 I C -0.810 175.318 176.117 0.019 0.000 1.001 143 I CA -1.185 60.123 61.300 0.015 0.000 1.119 143 I CB 1.905 39.880 38.000 -0.042 0.000 1.289 143 I HN -0.079 nan 8.210 nan 0.000 0.438 144 A N 6.719 129.542 122.820 0.005 0.000 2.331 144 A HA 0.778 5.098 4.320 -0.000 0.000 0.320 144 A C -1.101 176.514 177.584 0.052 0.000 1.138 144 A CA -0.498 51.553 52.037 0.024 0.000 0.790 144 A CB 1.014 20.018 19.000 0.006 0.000 1.206 144 A HN 0.532 nan 8.150 nan 0.000 0.470 145 L N 2.634 123.913 121.223 0.095 0.000 2.255 145 L HA 0.336 4.676 4.340 -0.000 0.000 0.289 145 L C -0.322 176.641 176.870 0.155 0.000 1.046 145 L CA -0.151 54.806 54.840 0.195 0.000 0.816 145 L CB 0.937 43.116 42.059 0.200 0.000 1.197 145 L HN 0.642 nan 8.230 nan 0.000 0.427 146 L N 4.438 125.781 121.223 0.200 0.000 2.268 146 L HA 0.409 4.749 4.340 -0.000 0.000 0.289 146 L C 0.604 177.566 176.870 0.154 0.000 1.064 146 L CA 0.393 55.312 54.840 0.131 0.000 0.824 146 L CB 0.559 42.666 42.059 0.079 0.000 1.202 146 L HN 0.736 nan 8.230 nan 0.000 0.433 147 T N 2.047 116.629 114.554 0.046 0.000 3.483 147 T HA 0.427 4.777 4.350 -0.000 0.000 0.258 147 T C -0.067 174.634 174.700 0.001 0.000 1.013 147 T CA -0.218 61.874 62.100 -0.014 0.000 1.078 147 T CB -0.378 68.395 68.868 -0.157 0.000 1.111 147 T HN 0.326 nan 8.240 nan 0.000 0.538 148 V N -1.886 118.040 119.914 0.020 0.000 2.966 148 V HA 0.819 4.939 4.120 -0.000 0.000 0.317 148 V C -2.710 173.392 176.094 0.013 0.000 1.070 148 V CA -2.893 59.414 62.300 0.012 0.000 1.008 148 V CB 0.613 32.442 31.823 0.010 0.000 1.070 148 V HN 0.100 nan 8.190 nan 0.000 0.457 149 P HA 0.205 nan 4.420 nan 0.000 0.269 149 P C 0.754 178.058 177.300 0.007 0.000 1.217 149 P CA -0.128 62.977 63.100 0.008 0.000 0.783 149 P CB 0.425 32.129 31.700 0.006 0.000 0.898 150 R N 1.483 121.987 120.500 0.006 0.000 2.112 150 R HA -0.264 4.076 4.340 -0.000 0.000 0.242 150 R C 1.476 177.776 176.300 -0.001 0.000 1.137 150 R CA 2.028 58.128 56.100 0.001 0.000 0.944 150 R CB -0.443 29.856 30.300 -0.001 0.000 0.857 150 R HN 0.401 nan 8.270 nan 0.000 0.435 151 E N -0.179 120.021 120.200 -0.000 0.000 2.219 151 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 151 E C 1.431 178.031 176.600 -0.001 0.000 0.998 151 E CA 1.571 57.970 56.400 -0.001 0.000 0.818 151 E CB -0.077 29.624 29.700 0.001 0.000 0.741 151 E HN 0.542 nan 8.360 nan 0.000 0.477 152 A N -0.249 122.571 122.820 0.000 0.000 2.348 152 A HA 0.482 4.801 4.320 -0.000 0.000 0.224 152 A C 2.042 179.625 177.584 -0.003 0.000 1.227 152 A CA 0.641 52.677 52.037 -0.001 0.000 0.885 152 A CB -0.054 18.946 19.000 0.000 0.000 0.933 152 A HN 0.216 nan 8.150 nan 0.000 0.506 153 A N 0.157 122.976 122.820 -0.002 0.000 1.859 153 A HA -0.264 4.055 4.320 -0.000 0.000 0.217 153 A C 2.127 179.705 177.584 -0.010 0.000 1.198 153 A CA 2.225 54.259 52.037 -0.004 0.000 0.629 153 A CB -0.614 18.383 19.000 -0.004 0.000 0.830 153 A HN 0.500 nan 8.150 nan 0.000 0.446 154 Q N -0.286 119.507 119.800 -0.012 0.000 2.061 154 Q HA -0.221 4.118 4.340 -0.000 0.000 0.204 154 Q C 2.025 178.016 176.000 -0.015 0.000 0.984 154 Q CA 2.550 58.344 55.803 -0.015 0.000 0.846 154 Q CB -0.280 28.450 28.738 -0.014 0.000 0.902 154 Q HN 0.496 nan 8.270 nan 0.000 0.421 155 K N -0.230 120.163 120.400 -0.012 0.000 2.148 155 K HA 0.056 4.376 4.320 -0.000 0.000 0.204 155 K C 1.718 178.308 176.600 -0.017 0.000 1.050 155 K CA 1.361 57.641 56.287 -0.012 0.000 0.942 155 K CB -0.713 31.783 32.500 -0.007 0.000 0.724 155 K HN 0.264 nan 8.250 nan 0.000 0.446 156 A N 0.492 123.301 122.820 -0.017 0.000 1.898 156 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 156 A C 2.370 179.935 177.584 -0.033 0.000 1.181 156 A CA 1.881 53.903 52.037 -0.025 0.000 0.620 156 A CB -0.999 17.991 19.000 -0.017 0.000 0.819 156 A HN 0.380 nan 8.150 nan 0.000 0.442 157 A N 0.177 122.981 122.820 -0.026 0.000 1.902 157 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 157 A C 1.754 179.319 177.584 -0.032 0.000 1.181 157 A CA 1.910 53.929 52.037 -0.029 0.000 0.623 157 A CB -0.617 18.368 19.000 -0.026 0.000 0.818 157 A HN 0.462 nan 8.150 nan 0.000 0.443 158 D N 0.196 120.579 120.400 -0.027 0.000 2.123 158 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 158 D C 1.925 178.206 176.300 -0.032 0.000 0.992 158 D CA 1.136 55.120 54.000 -0.025 0.000 0.833 158 D CB -0.413 40.376 40.800 -0.019 0.000 0.954 158 D HN 0.463 nan 8.370 nan 0.000 0.455 159 L N 0.152 121.352 121.223 -0.038 0.000 2.083 159 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 159 L C 2.563 179.390 176.870 -0.071 0.000 1.083 159 L CA 0.579 55.389 54.840 -0.051 0.000 0.752 159 L CB -0.297 41.728 42.059 -0.057 0.000 0.899 159 L HN 0.050 nan 8.230 nan 0.000 0.433 160 L N -1.163 120.016 121.223 -0.073 0.000 2.056 160 L HA -0.181 4.158 4.340 -0.000 0.000 0.207 160 L C 2.516 179.353 176.870 -0.055 0.000 1.078 160 L CA 0.802 55.594 54.840 -0.080 0.000 0.749 160 L CB -0.406 41.613 42.059 -0.067 0.000 0.901 160 L HN 0.027 nan 8.230 nan 0.000 0.433 161 V N 0.105 119.995 119.914 -0.041 0.000 2.255 161 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 161 V C 2.764 178.841 176.094 -0.027 0.000 1.051 161 V CA 1.921 64.204 62.300 -0.029 0.000 1.018 161 V CB -0.994 30.814 31.823 -0.024 0.000 0.641 161 V HN 0.504 nan 8.190 nan 0.000 0.445 162 A N 0.007 122.809 122.820 -0.030 0.000 1.908 162 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 162 A C 2.321 179.886 177.584 -0.031 0.000 1.181 162 A CA 2.198 54.219 52.037 -0.027 0.000 0.627 162 A CB -0.768 18.216 19.000 -0.027 0.000 0.818 162 A HN 0.633 nan 8.150 nan 0.000 0.445 163 A N -2.176 120.616 122.820 -0.046 0.000 2.168 163 A HA 0.377 4.697 4.320 -0.000 0.000 0.215 163 A C 1.777 179.341 177.584 -0.034 0.000 1.152 163 A CA 1.447 53.453 52.037 -0.052 0.000 0.716 163 A CB -0.760 18.183 19.000 -0.095 0.000 0.794 163 A HN 1.960 nan 8.150 nan 0.000 0.465 164 G N -1.677 107.108 108.800 -0.025 0.000 2.143 164 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.175 164 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.175 164 G C 0.075 174.975 174.900 0.001 0.000 1.004 164 G CA -0.034 45.061 45.100 -0.008 0.000 0.671 164 G HN 0.501 nan 8.290 nan 0.000 0.512 165 I N 0.538 121.101 120.570 -0.012 0.000 2.892 165 I HA 0.355 4.524 4.170 -0.000 0.000 0.287 165 I C 1.431 177.555 176.117 0.013 0.000 1.205 165 I CA 0.654 61.953 61.300 -0.001 0.000 1.409 165 I CB 0.693 38.681 38.000 -0.021 0.000 1.367 165 I HN 0.183 nan 8.210 nan 0.000 0.597 166 K N 3.532 123.950 120.400 0.030 0.000 2.365 166 K HA 0.347 4.667 4.320 -0.000 0.000 0.195 166 K C 0.386 176.983 176.600 -0.004 0.000 1.079 166 K CA 0.323 56.631 56.287 0.036 0.000 0.979 166 K CB 0.558 33.117 32.500 0.098 0.000 0.929 166 K HN 0.774 nan 8.250 nan 0.000 0.523 167 G N 0.836 109.619 108.800 -0.028 0.000 2.718 167 G HA2 0.610 4.570 3.960 -0.000 0.000 0.295 167 G HA3 0.610 4.570 3.960 -0.000 0.000 0.295 167 G C -1.527 173.335 174.900 -0.064 0.000 1.421 167 G CA -0.627 44.432 45.100 -0.068 0.000 0.902 167 G HN -0.024 nan 8.290 nan 0.000 0.501 168 I N 1.033 121.558 120.570 -0.075 0.000 2.478 168 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 168 I C -1.019 175.040 176.117 -0.096 0.000 1.042 168 I CA -0.803 60.460 61.300 -0.062 0.000 1.067 168 I CB 2.318 40.289 38.000 -0.047 0.000 1.233 168 I HN 0.286 nan 8.210 nan 0.000 0.431 169 L N 7.468 128.640 121.223 -0.085 0.000 2.282 169 L HA 0.317 4.657 4.340 -0.000 0.000 0.287 169 L C 0.158 176.938 176.870 -0.151 0.000 1.075 169 L CA 0.261 54.998 54.840 -0.171 0.000 0.839 169 L CB 0.182 42.157 42.059 -0.141 0.000 1.219 169 L HN 0.551 nan 8.230 nan 0.000 0.434 170 N N 3.656 122.218 118.700 -0.231 0.000 2.420 170 N HA 0.069 4.808 4.740 -0.000 0.000 0.249 170 N C 0.092 175.435 175.510 -0.278 0.000 1.033 170 N CA -0.219 52.742 53.050 -0.148 0.000 0.944 170 N CB 0.494 38.908 38.487 -0.123 0.000 1.113 170 N HN 0.524 nan 8.380 nan 0.000 0.502 171 F N 2.196 122.057 119.950 -0.147 0.000 2.619 171 F HA 0.268 4.794 4.527 -0.001 0.000 0.293 171 F C 1.595 177.313 175.800 -0.138 0.000 1.119 171 F CA -0.295 57.588 58.000 -0.194 0.000 1.445 171 F CB -0.177 38.702 39.000 -0.200 0.000 1.119 171 F HN 0.439 nan 8.300 nan 0.000 0.573 172 A N 2.582 125.447 122.820 0.075 0.000 2.511 172 A HA 0.183 4.503 4.320 -0.000 0.000 0.242 172 A C -1.897 175.677 177.584 -0.016 0.000 1.069 172 A CA -0.977 51.076 52.037 0.027 0.000 0.763 172 A CB -0.670 18.341 19.000 0.019 0.000 1.001 172 A HN 0.011 nan 8.150 nan 0.000 0.498 173 P HA 0.232 nan 4.420 nan 0.000 0.235 173 P C -0.627 176.656 177.300 -0.028 0.000 1.765 173 P CA 0.479 63.562 63.100 -0.028 0.000 1.034 173 P CB -0.163 31.527 31.700 -0.016 0.000 1.984 174 V N 2.404 122.296 119.914 -0.036 0.000 3.167 174 V HA 0.220 4.340 4.120 -0.000 0.000 0.293 174 V C -1.095 174.974 176.094 -0.042 0.000 1.379 174 V CA -0.866 61.414 62.300 -0.033 0.000 1.019 174 V CB 2.921 34.730 31.823 -0.023 0.000 1.115 174 V HN -0.117 nan 8.190 nan 0.000 0.442 175 V N 6.511 126.402 119.914 -0.040 0.000 2.406 175 V HA 0.420 4.539 4.120 -0.000 0.000 0.272 175 V C 0.336 176.407 176.094 -0.038 0.000 1.043 175 V CA -0.293 61.980 62.300 -0.044 0.000 0.915 175 V CB 1.000 32.798 31.823 -0.041 0.000 0.988 175 V HN 0.664 nan 8.190 nan 0.000 0.466 176 L N 4.122 125.320 121.223 -0.042 0.000 2.439 176 L HA 0.487 4.827 4.340 -0.000 0.000 0.261 176 L C 0.380 177.230 176.870 -0.033 0.000 1.153 176 L CA -0.450 54.368 54.840 -0.036 0.000 0.808 176 L CB 0.610 42.646 42.059 -0.039 0.000 1.126 176 L HN 0.514 nan 8.230 nan 0.000 0.460 177 E N 2.598 122.782 120.200 -0.027 0.000 2.114 177 E HA 0.462 4.812 4.350 -0.000 0.000 0.266 177 E C -0.978 175.608 176.600 -0.024 0.000 0.896 177 E CA -0.207 56.179 56.400 -0.024 0.000 0.750 177 E CB 2.053 31.741 29.700 -0.020 0.000 1.121 177 E HN 0.400 nan 8.360 nan 0.000 0.413 178 V N 0.501 120.401 119.914 -0.024 0.000 3.087 178 V HA 0.643 4.763 4.120 -0.000 0.000 0.306 178 V C -2.603 173.479 176.094 -0.020 0.000 1.187 178 V CA -2.157 60.129 62.300 -0.023 0.000 0.999 178 V CB 1.781 33.588 31.823 -0.028 0.000 1.049 178 V HN 0.367 nan 8.190 nan 0.000 0.431 179 P HA 0.206 nan 4.420 nan 0.000 0.269 179 P C 0.591 177.884 177.300 -0.012 0.000 1.209 179 P CA -0.257 62.835 63.100 -0.012 0.000 0.776 179 P CB 0.712 32.407 31.700 -0.009 0.000 0.876 180 K N 1.234 121.628 120.400 -0.010 0.000 2.362 180 K HA -0.190 4.130 4.320 -0.000 0.000 0.202 180 K C 0.793 177.390 176.600 -0.005 0.000 1.045 180 K CA 1.404 57.685 56.287 -0.009 0.000 0.936 180 K CB -0.261 32.235 32.500 -0.006 0.000 0.747 180 K HN 0.243 nan 8.250 nan 0.000 0.467 181 E N 0.980 121.179 120.200 -0.002 0.000 2.347 181 E HA 0.005 4.354 4.350 -0.000 0.000 0.196 181 E C -0.056 176.545 176.600 0.002 0.000 1.008 181 E CA 0.439 56.842 56.400 0.004 0.000 0.852 181 E CB 0.238 29.942 29.700 0.006 0.000 0.783 181 E HN 0.066 nan 8.360 nan 0.000 0.505 182 V N 1.459 121.368 119.914 -0.008 0.000 2.347 182 V HA 0.518 4.637 4.120 -0.000 0.000 0.280 182 V C 0.145 176.223 176.094 -0.028 0.000 1.021 182 V CA -0.974 61.317 62.300 -0.015 0.000 0.847 182 V CB 1.064 32.876 31.823 -0.018 0.000 0.990 182 V HN 0.154 nan 8.190 nan 0.000 0.444 183 A N 5.311 128.110 122.820 -0.036 0.000 2.407 183 A HA 0.698 5.018 4.320 -0.000 0.000 0.248 183 A C -0.350 177.192 177.584 -0.071 0.000 1.082 183 A CA -0.161 51.843 52.037 -0.054 0.000 0.785 183 A CB 0.621 19.581 19.000 -0.066 0.000 1.020 183 A HN 0.752 nan 8.150 nan 0.000 0.489 184 V N 2.335 122.201 119.914 -0.079 0.000 2.808 184 V HA 0.484 4.603 4.120 -0.000 0.000 0.308 184 V C -0.803 175.220 176.094 -0.118 0.000 1.099 184 V CA -0.704 61.539 62.300 -0.095 0.000 0.920 184 V CB 1.970 33.745 31.823 -0.079 0.000 1.014 184 V HN 0.942 nan 8.190 nan 0.000 0.425 185 E N 2.964 123.072 120.200 -0.153 0.000 2.246 185 E HA 0.440 4.789 4.350 -0.000 0.000 0.266 185 E C -1.344 175.109 176.600 -0.244 0.000 0.880 185 E CA -0.680 55.607 56.400 -0.187 0.000 0.762 185 E CB 2.392 31.968 29.700 -0.207 0.000 1.180 185 E HN 0.630 nan 8.360 nan 0.000 0.416 186 N N 1.347 119.905 118.700 -0.236 0.000 2.456 186 N HA 0.298 5.038 4.740 -0.000 0.000 0.288 186 N C -0.270 175.017 175.510 -0.371 0.000 1.059 186 N CA -0.357 52.523 53.050 -0.282 0.000 0.946 186 N CB 1.984 40.354 38.487 -0.195 0.000 1.150 186 N HN 0.118 nan 8.380 nan 0.000 0.479 187 V N 1.131 120.713 119.914 -0.554 0.000 2.539 187 V HA 0.243 4.363 4.120 -0.000 0.000 0.292 187 V C -0.055 175.765 176.094 -0.457 0.000 1.045 187 V CA -0.477 61.430 62.300 -0.655 0.000 0.945 187 V CB 1.595 32.645 31.823 -1.287 0.000 0.993 187 V HN 0.627 nan 8.190 nan 0.000 0.464 188 D N 1.949 122.152 120.400 -0.328 0.000 2.346 188 D HA 0.312 4.951 4.640 -0.000 0.000 0.255 188 D C 0.312 176.596 176.300 -0.026 0.000 1.276 188 D CA -0.389 53.511 54.000 -0.166 0.000 0.941 188 D CB 0.515 41.253 40.800 -0.103 0.000 1.199 188 D HN 0.383 nan 8.370 nan 0.000 0.537 189 F N 1.559 121.491 119.950 -0.030 0.000 2.546 189 F HA 0.011 4.537 4.527 -0.000 0.000 0.298 189 F C 1.640 177.427 175.800 -0.021 0.000 1.120 189 F CA 0.350 58.339 58.000 -0.018 0.000 1.456 189 F CB 0.457 39.465 39.000 0.014 0.000 1.088 189 F HN 0.335 nan 8.300 nan 0.000 0.572 190 L N -0.942 120.374 121.223 0.155 0.000 2.607 190 L HA 0.172 4.512 4.340 -0.000 0.000 0.228 190 L C 2.341 179.235 176.870 0.041 0.000 1.123 190 L CA 0.028 54.916 54.840 0.080 0.000 0.890 190 L CB -0.436 41.657 42.059 0.057 0.000 1.103 190 L HN 0.037 nan 8.230 nan 0.000 0.468 191 A N 0.828 123.668 122.820 0.034 0.000 1.978 191 A HA -0.151 4.168 4.320 -0.000 0.000 0.220 191 A C 2.311 179.897 177.584 0.003 0.000 1.170 191 A CA 1.823 53.861 52.037 0.003 0.000 0.636 191 A CB -0.817 18.176 19.000 -0.012 0.000 0.810 191 A HN 0.436 nan 8.150 nan 0.000 0.448 192 G N -0.390 108.420 108.800 0.017 0.000 2.471 192 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.219 192 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.219 192 G C 1.452 176.359 174.900 0.012 0.000 1.125 192 G CA 0.807 45.914 45.100 0.011 0.000 0.775 192 G HN 0.455 nan 8.290 nan 0.000 0.548 193 L N 0.573 121.804 121.223 0.013 0.000 2.043 193 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 193 L C 3.095 179.974 176.870 0.015 0.000 1.075 193 L CA 1.788 56.636 54.840 0.012 0.000 0.752 193 L CB -0.777 41.288 42.059 0.011 0.000 0.891 193 L HN 0.187 nan 8.230 nan 0.000 0.432 194 T N -1.248 113.312 114.554 0.009 0.000 2.904 194 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 194 T C 1.989 176.711 174.700 0.036 0.000 1.059 194 T CA 0.757 62.865 62.100 0.013 0.000 1.137 194 T CB -0.095 68.767 68.868 -0.011 0.000 0.879 194 T HN 0.282 nan 8.240 nan 0.000 0.467 195 R N 0.449 120.962 120.500 0.021 0.000 2.115 195 R HA 0.113 4.453 4.340 -0.000 0.000 0.230 195 R C 2.292 178.654 176.300 0.103 0.000 1.111 195 R CA 0.827 56.955 56.100 0.047 0.000 0.976 195 R CB -0.402 29.905 30.300 0.012 0.000 0.870 195 R HN 0.366 nan 8.270 nan 0.000 0.445 196 L N 0.427 121.685 121.223 0.058 0.000 2.072 196 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 196 L C 2.608 179.497 176.870 0.032 0.000 1.079 196 L CA 1.348 56.214 54.840 0.043 0.000 0.752 196 L CB -0.430 41.641 42.059 0.021 0.000 0.906 196 L HN 0.256 nan 8.230 nan 0.000 0.436 197 S N 0.026 115.746 115.700 0.034 0.000 2.368 197 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 197 S C 1.948 176.548 174.600 -0.000 0.000 1.030 197 S CA 1.185 59.392 58.200 0.012 0.000 0.999 197 S CB -1.032 62.178 63.200 0.016 0.000 0.844 197 S HN 0.381 nan 8.310 nan 0.000 0.459 198 F N 3.309 123.208 119.950 -0.086 0.000 2.095 198 F HA -0.005 4.522 4.527 0.000 0.000 0.298 198 F C 2.549 178.278 175.800 -0.119 0.000 1.104 198 F CA 1.101 59.020 58.000 -0.135 0.000 1.232 198 F CB -0.980 37.910 39.000 -0.183 0.000 0.987 198 F HN 0.274 nan 8.300 nan 0.000 0.475 199 A N 0.809 123.584 122.820 -0.074 0.000 1.902 199 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 199 A C 2.297 179.787 177.584 -0.156 0.000 1.181 199 A CA 2.043 54.011 52.037 -0.116 0.000 0.623 199 A CB -1.304 17.725 19.000 0.048 0.000 0.818 199 A HN 0.530 nan 8.150 nan 0.000 0.443 200 I N -0.403 120.104 120.570 -0.104 0.000 2.286 200 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 200 I C 2.062 178.107 176.117 -0.119 0.000 1.115 200 I CA 1.067 62.317 61.300 -0.083 0.000 1.392 200 I CB -0.232 37.738 38.000 -0.050 0.000 1.065 200 I HN 0.272 nan 8.210 nan 0.000 0.418 201 L N -0.122 120.992 121.223 -0.180 0.000 2.418 201 L HA -0.003 4.337 4.340 -0.000 0.000 0.218 201 L C 0.062 176.787 176.870 -0.243 0.000 1.125 201 L CA 0.733 55.463 54.840 -0.183 0.000 0.835 201 L CB -0.343 41.613 42.059 -0.171 0.000 0.953 201 L HN 0.245 nan 8.230 nan 0.000 0.454 202 N N -0.344 118.119 118.700 -0.396 0.000 2.757 202 N HA 0.117 4.857 4.740 -0.000 0.000 0.296 202 N C -1.829 173.578 175.510 -0.172 0.000 1.874 202 N CA -0.908 51.936 53.050 -0.344 0.000 0.885 202 N CB 0.656 38.687 38.487 -0.761 0.000 1.242 202 N HN -0.048 nan 8.380 nan 0.000 0.488 203 P HA -0.196 nan 4.420 nan 0.000 0.217 203 P C 0.132 177.458 177.300 0.044 0.000 1.148 203 P CA 1.386 64.476 63.100 -0.018 0.000 0.828 203 P CB 0.358 32.047 31.700 -0.018 0.000 0.783 204 K N -1.410 119.031 120.400 0.068 0.000 2.514 204 K HA 0.054 4.374 4.320 -0.000 0.000 0.207 204 K C 0.420 177.102 176.600 0.136 0.000 1.035 204 K CA -0.670 55.666 56.287 0.081 0.000 1.113 204 K CB -0.486 32.039 32.500 0.042 0.000 0.846 204 K HN 0.323 nan 8.250 nan 0.000 0.491 205 W N 2.975 124.263 121.300 -0.020 0.000 2.589 205 W HA -0.231 4.429 4.660 -0.001 0.000 0.350 205 W C 0.031 176.588 176.519 0.063 0.000 1.201 205 W CA 0.775 58.141 57.345 0.034 0.000 1.225 205 W CB 0.107 29.635 29.460 0.113 0.000 1.226 205 W HN 0.347 nan 8.180 nan 0.000 0.578 206 R N 1.966 122.044 120.500 -0.705 0.000 4.000 206 R HA -0.270 4.069 4.340 -0.000 0.000 0.362 206 R C 0.301 176.438 176.300 -0.273 0.000 1.183 206 R CA 1.826 57.535 56.100 -0.652 0.000 1.011 206 R CB -1.526 28.266 30.300 -0.846 0.000 1.501 206 R HN 0.664 nan 8.270 nan 0.000 0.553 207 E N 0.288 120.402 120.200 -0.144 0.000 2.410 207 E HA -0.023 4.326 4.350 -0.000 0.000 0.255 207 E C 0.878 177.434 176.600 -0.073 0.000 1.194 207 E CA -0.291 56.066 56.400 -0.071 0.000 0.955 207 E CB 0.341 30.028 29.700 -0.022 0.000 0.988 207 E HN 0.138 nan 8.360 nan 0.000 0.461 208 E N 0.191 120.363 120.200 -0.047 0.000 2.110 208 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 208 E C 0.515 177.094 176.600 -0.035 0.000 0.988 208 E CA 1.142 57.518 56.400 -0.040 0.000 0.804 208 E CB 0.038 29.724 29.700 -0.024 0.000 0.745 208 E HN 0.236 nan 8.360 nan 0.000 0.458 209 M N -0.228 119.356 119.600 -0.027 0.000 2.165 209 M HA 0.224 4.703 4.480 -0.000 0.000 0.283 209 M C -0.170 176.121 176.300 -0.015 0.000 0.978 209 M CA 0.073 55.361 55.300 -0.020 0.000 0.948 209 M CB 1.509 34.102 32.600 -0.012 0.000 1.599 209 M HN -0.154 nan 8.290 nan 0.000 0.450 210 M N 1.902 121.493 119.600 -0.015 0.000 2.492 210 M HA 0.349 4.828 4.480 -0.000 0.000 0.255 210 M C 1.130 177.431 176.300 0.002 0.000 1.139 210 M CA 0.137 55.435 55.300 -0.004 0.000 1.096 210 M CB 0.187 32.785 32.600 -0.002 0.000 1.360 210 M HN 0.805 nan 8.290 nan 0.000 0.480 211 G N 0.000 108.799 108.800 -0.002 0.000 5.446 211 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 211 G CA 0.000 45.100 45.100 0.000 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925