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 3dhw_1_E DATA FIRST_RESID 6 DATA SEQUENCE MWLLVRGVWE TLAMTFVSGF FGFVIGLPVG VLLYVTRPGQ IIANAKLYRT DATA SEQUENCE VSAIVNIFRS IPFIILLVWM IPFTRVIVGT SIGLQAAIVP LTVGAAPFIA DATA SEQUENCE RMVENALLEI PTGLIEASRA MGATPMQIVR KVLLPEALPG LVNAATITLI DATA SEQUENCE TLVGYSAMGG AVGAGGLGQI GYQYGYIGYN ATVMNTVLVL LVILVYLIQF DATA SEQUENCE AGD 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.359 176.300 0.098 0.000 1.140 6 M CA 0.000 55.335 55.300 0.059 0.000 0.988 6 M CB 0.000 32.657 32.600 0.095 0.000 1.302 7 W N 0.757 122.079 121.300 0.036 0.000 2.342 7 W HA -0.043 4.618 4.660 0.001 0.000 0.297 7 W C 1.969 178.526 176.519 0.063 0.000 1.213 7 W CA 1.329 58.702 57.345 0.046 0.000 1.251 7 W CB -0.334 29.152 29.460 0.044 0.000 1.136 7 W HN 0.518 nan 8.180 nan 0.000 0.526 8 L N -0.473 120.949 121.223 0.331 0.000 2.012 8 L HA -0.266 4.074 4.340 0.000 0.000 0.210 8 L C 2.338 179.323 176.870 0.193 0.000 1.073 8 L CA 1.198 56.178 54.840 0.233 0.000 0.748 8 L CB -1.081 41.089 42.059 0.185 0.000 0.891 8 L HN 0.038 nan 8.230 nan 0.000 0.431 9 L N -1.002 120.313 121.223 0.154 0.000 1.989 9 L HA -0.218 4.123 4.340 0.000 0.000 0.211 9 L C 2.514 179.463 176.870 0.133 0.000 1.071 9 L CA 1.099 56.012 54.840 0.121 0.000 0.749 9 L CB -0.578 41.529 42.059 0.080 0.000 0.890 9 L HN 0.075 nan 8.230 nan 0.000 0.431 10 V N -0.370 119.623 119.914 0.131 0.000 2.358 10 V HA -0.228 3.892 4.120 0.000 0.000 0.246 10 V C 2.575 178.803 176.094 0.224 0.000 1.047 10 V CA 1.565 63.944 62.300 0.132 0.000 1.035 10 V CB -0.623 31.227 31.823 0.045 0.000 0.658 10 V HN 0.392 nan 8.190 nan 0.000 0.452 11 R N 0.275 120.942 120.500 0.279 0.000 2.096 11 R HA -0.101 4.239 4.340 0.000 0.000 0.235 11 R C 2.483 178.984 176.300 0.334 0.000 1.127 11 R CA 1.468 57.783 56.100 0.357 0.000 0.968 11 R CB -0.818 29.690 30.300 0.347 0.000 0.861 11 R HN 0.587 nan 8.270 nan 0.000 0.440 12 G N 0.410 109.346 108.800 0.226 0.000 2.418 12 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 12 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 12 G C 1.456 176.434 174.900 0.130 0.000 1.158 12 G CA 0.643 45.835 45.100 0.153 0.000 0.771 12 G HN 0.129 nan 8.290 nan 0.000 0.545 13 V N 0.465 120.478 119.914 0.166 0.000 2.407 13 V HA -0.181 3.939 4.120 0.000 0.000 0.248 13 V C 2.283 178.494 176.094 0.195 0.000 1.055 13 V CA 1.819 64.211 62.300 0.153 0.000 1.049 13 V CB -0.636 31.276 31.823 0.149 0.000 0.662 13 V HN 0.714 nan 8.190 nan 0.000 0.455 14 W N 1.295 122.644 121.300 0.083 0.000 2.338 14 W HA -0.219 4.441 4.660 0.000 0.000 0.304 14 W C 2.125 178.698 176.519 0.090 0.000 1.212 14 W CA 1.790 59.186 57.345 0.085 0.000 1.264 14 W CB -0.023 29.488 29.460 0.085 0.000 1.142 14 W HN 0.364 nan 8.180 nan 0.000 0.512 15 E N -0.053 119.940 120.200 -0.346 0.000 2.110 15 E HA -0.201 4.149 4.350 0.000 0.000 0.193 15 E C 2.076 178.535 176.600 -0.235 0.000 0.988 15 E CA 2.115 58.273 56.400 -0.402 0.000 0.804 15 E CB -0.465 29.140 29.700 -0.158 0.000 0.745 15 E HN 0.188 nan 8.360 nan 0.000 0.458 16 T N 1.638 116.139 114.554 -0.089 0.000 2.788 16 T HA -0.133 4.218 4.350 0.000 0.000 0.268 16 T C 1.925 176.619 174.700 -0.010 0.000 1.044 16 T CA 0.781 62.876 62.100 -0.009 0.000 1.139 16 T CB -0.168 68.728 68.868 0.046 0.000 0.867 16 T HN 0.111 nan 8.240 nan 0.000 0.454 17 L N 0.794 122.002 121.223 -0.025 0.000 2.079 17 L HA -0.130 4.210 4.340 0.000 0.000 0.210 17 L C 3.066 179.991 176.870 0.093 0.000 1.081 17 L CA 1.170 56.046 54.840 0.059 0.000 0.752 17 L CB -0.755 41.400 42.059 0.159 0.000 0.896 17 L HN 0.255 nan 8.230 nan 0.000 0.433 18 A N -0.229 122.525 122.820 -0.111 0.000 1.948 18 A HA -0.265 4.055 4.320 0.000 0.000 0.220 18 A C 2.241 179.886 177.584 0.102 0.000 1.177 18 A CA 1.821 53.839 52.037 -0.032 0.000 0.636 18 A CB -0.379 18.505 19.000 -0.194 0.000 0.815 18 A HN 0.299 nan 8.150 nan 0.000 0.449 19 M N -0.334 119.295 119.600 0.047 0.000 2.117 19 M HA -0.094 4.386 4.480 0.000 0.000 0.262 19 M C 2.122 178.456 176.300 0.057 0.000 1.065 19 M CA 2.035 57.379 55.300 0.073 0.000 1.114 19 M CB -2.235 30.404 32.600 0.065 0.000 1.361 19 M HN 0.406 nan 8.290 nan 0.000 0.408 20 T N 0.381 114.939 114.554 0.008 0.000 2.746 20 T HA -0.107 4.243 4.350 0.000 0.000 0.267 20 T C 1.691 176.219 174.700 -0.286 0.000 1.039 20 T CA 1.204 63.232 62.100 -0.120 0.000 1.142 20 T CB -0.434 68.339 68.868 -0.157 0.000 0.866 20 T HN 0.188 nan 8.240 nan 0.000 0.444 21 F N 1.018 120.804 119.950 -0.274 0.000 2.202 21 F HA -0.109 4.418 4.527 0.000 0.000 0.301 21 F C 2.447 177.732 175.800 -0.857 0.000 1.082 21 F CA 0.513 58.140 58.000 -0.622 0.000 1.313 21 F CB -0.742 38.010 39.000 -0.413 0.000 1.024 21 F HN -0.027 nan 8.300 nan 0.000 0.495 22 V N -1.063 118.825 119.914 -0.044 0.000 2.287 22 V HA -0.312 3.808 4.120 0.000 0.000 0.248 22 V C 2.298 178.458 176.094 0.109 0.000 1.053 22 V CA 2.202 64.675 62.300 0.288 0.000 1.027 22 V CB -0.941 31.081 31.823 0.331 0.000 0.646 22 V HN 0.276 nan 8.190 nan 0.000 0.447 23 S N 0.542 116.081 115.700 -0.268 0.000 2.368 23 S HA -0.141 4.330 4.470 0.000 0.000 0.225 23 S C 2.081 176.219 174.600 -0.770 0.000 1.030 23 S CA 1.364 58.983 58.200 -0.968 0.000 0.999 23 S CB -0.747 62.116 63.200 -0.563 0.000 0.844 23 S HN 0.707 nan 8.310 nan 0.000 0.459 24 G N 0.702 109.159 108.800 -0.572 0.000 2.418 24 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 24 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 24 G C 1.153 175.922 174.900 -0.219 0.000 1.158 24 G CA 0.501 45.335 45.100 -0.443 0.000 0.771 24 G HN 0.554 nan 8.290 nan 0.000 0.545 25 F N 0.288 120.232 119.950 -0.011 0.000 2.171 25 F HA 0.008 4.535 4.527 0.001 0.000 0.300 25 F C 2.278 178.166 175.800 0.147 0.000 1.090 25 F CA 1.193 59.250 58.000 0.095 0.000 1.293 25 F CB -0.193 38.904 39.000 0.163 0.000 1.013 25 F HN 0.322 nan 8.300 nan 0.000 0.486 26 F N -1.440 118.621 119.950 0.184 0.000 2.602 26 F HA 0.503 5.030 4.527 0.000 0.000 0.284 26 F C 1.982 177.825 175.800 0.072 0.000 1.111 26 F CA 0.260 58.324 58.000 0.106 0.000 1.405 26 F CB -1.315 37.722 39.000 0.061 0.000 1.121 26 F HN -0.157 nan 8.300 nan 0.000 0.603 27 G N 1.441 109.994 108.800 -0.411 0.000 2.604 27 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 27 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 27 G C 1.393 176.276 174.900 -0.027 0.000 1.265 27 G CA 1.312 46.297 45.100 -0.192 0.000 0.804 27 G HN 0.302 nan 8.290 nan 0.000 0.579 28 F N 0.447 120.323 119.950 -0.124 0.000 2.134 28 F HA -0.060 4.467 4.527 0.000 0.000 0.299 28 F C 2.937 178.735 175.800 -0.004 0.000 1.097 28 F CA 0.918 58.884 58.000 -0.056 0.000 1.264 28 F CB -0.541 38.419 39.000 -0.067 0.000 1.001 28 F HN -0.028 nan 8.300 nan 0.000 0.479 29 V N 0.839 120.874 119.914 0.202 0.000 2.307 29 V HA -0.232 3.888 4.120 0.000 0.000 0.245 29 V C 1.994 178.159 176.094 0.118 0.000 1.045 29 V CA 2.205 64.601 62.300 0.159 0.000 1.024 29 V CB -0.507 31.420 31.823 0.173 0.000 0.651 29 V HN 0.463 nan 8.190 nan 0.000 0.449 30 I N -2.799 117.856 120.570 0.141 0.000 4.057 30 I HA 0.422 4.592 4.170 0.000 0.000 0.334 30 I C 1.952 178.112 176.117 0.072 0.000 1.308 30 I CA 0.886 62.245 61.300 0.099 0.000 1.125 30 I CB -0.220 37.833 38.000 0.089 0.000 1.034 30 I HN 0.111 nan 8.210 nan 0.000 0.401 31 G N 2.404 111.252 108.800 0.082 0.000 2.425 31 G HA2 0.009 3.969 3.960 0.000 0.000 0.213 31 G HA3 0.009 3.969 3.960 0.000 0.000 0.213 31 G C 1.533 176.410 174.900 -0.038 0.000 1.201 31 G CA 0.442 45.562 45.100 0.033 0.000 0.799 31 G HN 0.297 nan 8.290 nan 0.000 0.534 32 L N 1.109 122.274 121.223 -0.097 0.000 2.089 32 L HA -0.098 4.242 4.340 0.000 0.000 0.213 32 L C -0.254 176.582 176.870 -0.056 0.000 1.079 32 L CA 1.054 55.822 54.840 -0.122 0.000 0.758 32 L CB -1.506 40.435 42.059 -0.197 0.000 0.891 32 L HN 0.189 nan 8.230 nan 0.000 0.433 33 P HA -0.159 nan 4.420 nan 0.000 0.229 33 P C 1.243 178.535 177.300 -0.013 0.000 1.147 33 P CA 1.081 64.173 63.100 -0.014 0.000 0.766 33 P CB -0.161 31.538 31.700 -0.002 0.000 0.775 34 V N -5.782 114.121 119.914 -0.017 0.000 3.376 34 V HA 0.408 4.528 4.120 0.000 0.000 0.313 34 V C 1.866 177.963 176.094 0.006 0.000 1.393 34 V CA 0.748 63.045 62.300 -0.005 0.000 1.125 34 V CB -0.640 31.177 31.823 -0.010 0.000 1.037 34 V HN 0.036 nan 8.190 nan 0.000 0.440 35 G N 1.169 109.964 108.800 -0.009 0.000 2.422 35 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 35 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 35 G C 1.356 176.283 174.900 0.044 0.000 1.146 35 G CA 1.461 46.560 45.100 -0.002 0.000 0.769 35 G HN 0.473 nan 8.290 nan 0.000 0.547 36 V N 1.035 120.974 119.914 0.041 0.000 2.568 36 V HA -0.172 3.949 4.120 0.000 0.000 0.253 36 V C 2.876 179.053 176.094 0.137 0.000 1.072 36 V CA 1.342 63.691 62.300 0.080 0.000 1.084 36 V CB -0.406 31.441 31.823 0.040 0.000 0.676 36 V HN 0.377 nan 8.190 nan 0.000 0.469 37 L N -0.917 120.369 121.223 0.105 0.000 2.079 37 L HA -0.207 4.133 4.340 0.000 0.000 0.210 37 L C 2.457 179.432 176.870 0.175 0.000 1.081 37 L CA 1.322 56.250 54.840 0.147 0.000 0.752 37 L CB -0.604 41.526 42.059 0.118 0.000 0.896 37 L HN 0.351 nan 8.230 nan 0.000 0.433 38 L N -1.029 120.269 121.223 0.126 0.000 2.017 38 L HA -0.278 4.063 4.340 0.000 0.000 0.208 38 L C 2.453 179.378 176.870 0.093 0.000 1.073 38 L CA 1.873 56.767 54.840 0.091 0.000 0.745 38 L CB -0.746 41.359 42.059 0.076 0.000 0.894 38 L HN 0.112 nan 8.230 nan 0.000 0.432 39 Y N -0.926 119.390 120.300 0.027 0.000 2.181 39 Y HA -0.218 4.332 4.550 0.000 0.000 0.288 39 Y C 2.416 178.340 175.900 0.040 0.000 1.146 39 Y CA 2.005 60.119 58.100 0.022 0.000 1.164 39 Y CB -0.265 38.206 38.460 0.018 0.000 0.982 39 Y HN 0.037 nan 8.280 nan 0.000 0.515 40 V N -0.220 119.823 119.914 0.214 0.000 2.343 40 V HA -0.349 3.771 4.120 0.000 0.000 0.247 40 V C 2.425 178.627 176.094 0.180 0.000 1.051 40 V CA 2.402 64.827 62.300 0.208 0.000 1.036 40 V CB -1.421 30.547 31.823 0.242 0.000 0.654 40 V HN 0.674 nan 8.190 nan 0.000 0.451 41 T N -1.190 113.428 114.554 0.107 0.000 2.946 41 T HA -0.209 4.141 4.350 0.000 0.000 0.271 41 T C 1.111 175.680 174.700 -0.218 0.000 1.104 41 T CA 0.536 62.523 62.100 -0.188 0.000 1.114 41 T CB -0.416 68.341 68.868 -0.185 0.000 0.867 41 T HN 0.434 nan 8.240 nan 0.000 0.513 42 R N 3.030 123.447 120.500 -0.138 0.000 2.370 42 R HA 0.158 4.498 4.340 0.000 0.000 0.309 42 R C -1.595 174.640 176.300 -0.107 0.000 1.059 42 R CA -1.285 54.727 56.100 -0.147 0.000 0.981 42 R CB 0.773 30.960 30.300 -0.188 0.000 0.972 42 R HN 0.154 nan 8.270 nan 0.000 0.437 43 P HA 0.079 nan 4.420 nan 0.000 0.218 43 P C 0.897 178.168 177.300 -0.048 0.000 1.140 43 P CA 0.729 63.790 63.100 -0.066 0.000 0.883 43 P CB 0.239 31.892 31.700 -0.079 0.000 0.828 44 G N 0.499 109.264 108.800 -0.058 0.000 2.421 44 G HA2 -0.251 3.710 3.960 0.000 0.000 0.216 44 G HA3 -0.251 3.710 3.960 0.000 0.000 0.216 44 G C 1.701 176.576 174.900 -0.042 0.000 1.171 44 G CA 0.873 45.945 45.100 -0.045 0.000 0.775 44 G HN 0.344 nan 8.290 nan 0.000 0.543 45 Q N -0.780 118.983 119.800 -0.061 0.000 1.962 45 Q HA 0.175 4.516 4.340 0.000 0.000 0.204 45 Q C 2.375 178.349 176.000 -0.044 0.000 0.979 45 Q CA 0.075 55.843 55.803 -0.058 0.000 0.847 45 Q CB -0.227 28.461 28.738 -0.083 0.000 0.906 45 Q HN 0.255 nan 8.270 nan 0.000 0.458 46 I N 0.848 121.374 120.570 -0.075 0.000 2.315 46 I HA -0.049 4.121 4.170 0.000 0.000 0.248 46 I C 1.244 177.381 176.117 0.033 0.000 1.117 46 I CA 1.354 62.646 61.300 -0.015 0.000 1.404 46 I CB 0.022 37.992 38.000 -0.050 0.000 1.071 46 I HN 0.488 nan 8.210 nan 0.000 0.419 47 I N -5.625 114.958 120.570 0.022 0.000 3.335 47 I HA 0.488 4.659 4.170 0.000 0.000 0.325 47 I C 0.756 176.903 176.117 0.050 0.000 1.343 47 I CA -0.303 61.026 61.300 0.049 0.000 0.987 47 I CB 0.850 38.900 38.000 0.083 0.000 1.216 47 I HN -0.161 nan 8.210 nan 0.000 0.437 48 A N 1.078 123.953 122.820 0.091 0.000 3.995 48 A HA -0.251 4.069 4.320 0.000 0.000 0.247 48 A C 1.292 178.927 177.584 0.085 0.000 0.802 48 A CA 1.661 53.777 52.037 0.131 0.000 1.413 48 A CB -2.806 16.244 19.000 0.084 0.000 1.038 48 A HN 1.300 nan 8.150 nan 0.000 0.728 49 N N 0.728 119.456 118.700 0.048 0.000 2.494 49 N HA 0.385 5.126 4.740 0.000 0.000 0.182 49 N C 0.903 176.432 175.510 0.032 0.000 1.076 49 N CA 1.453 54.522 53.050 0.031 0.000 0.908 49 N CB -0.538 37.958 38.487 0.016 0.000 0.967 49 N HN 1.433 nan 8.380 nan 0.000 0.449 50 A N 1.060 123.904 122.820 0.039 0.000 2.610 50 A HA 0.232 4.552 4.320 0.000 0.000 0.286 50 A C 0.836 178.441 177.584 0.034 0.000 1.306 50 A CA 0.009 52.066 52.037 0.032 0.000 0.942 50 A CB -0.626 18.393 19.000 0.031 0.000 1.112 50 A HN 0.440 nan 8.150 nan 0.000 0.527 51 K N -1.795 118.631 120.400 0.043 0.000 3.426 51 K HA -0.252 4.069 4.320 0.000 0.000 0.315 51 K C 0.439 177.065 176.600 0.044 0.000 1.293 51 K CA 1.701 58.015 56.287 0.045 0.000 0.955 51 K CB -2.613 29.903 32.500 0.027 0.000 1.238 51 K HN 0.418 nan 8.250 nan 0.000 0.441 52 L N -0.168 121.086 121.223 0.051 0.000 2.056 52 L HA -0.136 4.204 4.340 0.000 0.000 0.207 52 L C 2.598 179.484 176.870 0.026 0.000 1.078 52 L CA 1.900 56.762 54.840 0.037 0.000 0.749 52 L CB -0.523 41.564 42.059 0.047 0.000 0.901 52 L HN 0.340 nan 8.230 nan 0.000 0.433 53 Y N 0.981 121.290 120.300 0.014 0.000 2.181 53 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 53 Y C 2.753 178.662 175.900 0.014 0.000 1.146 53 Y CA 1.484 59.592 58.100 0.014 0.000 1.164 53 Y CB -0.089 38.375 38.460 0.008 0.000 0.982 53 Y HN -0.017 nan 8.280 nan 0.000 0.515 54 R N -0.634 119.890 120.500 0.040 0.000 2.081 54 R HA -0.155 4.186 4.340 0.000 0.000 0.235 54 R C 2.383 178.622 176.300 -0.101 0.000 1.131 54 R CA 2.047 58.143 56.100 -0.006 0.000 0.960 54 R CB -0.782 29.544 30.300 0.044 0.000 0.856 54 R HN 0.541 nan 8.270 nan 0.000 0.436 55 T N -1.453 113.050 114.554 -0.084 0.000 2.777 55 T HA -0.045 4.305 4.350 0.000 0.000 0.266 55 T C 2.064 176.696 174.700 -0.113 0.000 1.040 55 T CA 1.127 63.182 62.100 -0.073 0.000 1.141 55 T CB -0.468 68.376 68.868 -0.041 0.000 0.868 55 T HN -0.033 nan 8.240 nan 0.000 0.444 56 V N 2.812 122.616 119.914 -0.184 0.000 2.295 56 V HA -0.167 3.953 4.120 0.000 0.000 0.246 56 V C 3.272 179.223 176.094 -0.238 0.000 1.049 56 V CA 2.180 64.361 62.300 -0.199 0.000 1.024 56 V CB -1.082 30.597 31.823 -0.240 0.000 0.648 56 V HN 0.799 nan 8.190 nan 0.000 0.447 57 S N 1.008 116.443 115.700 -0.441 0.000 2.383 57 S HA -0.123 4.347 4.470 0.000 0.000 0.227 57 S C 2.112 176.641 174.600 -0.118 0.000 1.026 57 S CA 1.352 59.361 58.200 -0.318 0.000 0.981 57 S CB -0.515 62.441 63.200 -0.407 0.000 0.818 57 S HN 0.559 nan 8.310 nan 0.000 0.472 58 A N 2.986 125.741 122.820 -0.108 0.000 1.883 58 A HA 0.016 4.337 4.320 0.000 0.000 0.217 58 A C 2.368 179.940 177.584 -0.020 0.000 1.186 58 A CA 1.675 53.685 52.037 -0.045 0.000 0.624 58 A CB -1.073 17.901 19.000 -0.043 0.000 0.822 58 A HN 0.891 nan 8.150 nan 0.000 0.444 59 I N -2.597 117.969 120.570 -0.007 0.000 2.252 59 I HA -0.111 4.060 4.170 0.000 0.000 0.245 59 I C 1.984 178.223 176.117 0.204 0.000 1.102 59 I CA 1.422 62.760 61.300 0.063 0.000 1.385 59 I CB -0.728 37.330 38.000 0.097 0.000 1.064 59 I HN 0.043 nan 8.210 nan 0.000 0.414 60 V N 2.249 122.247 119.914 0.140 0.000 2.358 60 V HA -0.259 3.862 4.120 0.000 0.000 0.246 60 V C 2.546 178.742 176.094 0.170 0.000 1.047 60 V CA 2.442 64.844 62.300 0.171 0.000 1.035 60 V CB -1.293 30.562 31.823 0.054 0.000 0.658 60 V HN 0.547 nan 8.190 nan 0.000 0.452 61 N N 0.980 119.734 118.700 0.090 0.000 2.166 61 N HA -0.188 4.553 4.740 0.000 0.000 0.186 61 N C 1.756 177.299 175.510 0.057 0.000 1.019 61 N CA 2.178 55.271 53.050 0.072 0.000 0.856 61 N CB -0.387 38.124 38.487 0.041 0.000 0.993 61 N HN 0.679 nan 8.380 nan 0.000 0.426 62 I N -2.555 118.024 120.570 0.014 0.000 2.252 62 I HA -0.111 4.059 4.170 0.000 0.000 0.245 62 I C 1.568 177.621 176.117 -0.107 0.000 1.102 62 I CA 1.191 62.437 61.300 -0.089 0.000 1.385 62 I CB -0.627 37.251 38.000 -0.203 0.000 1.064 62 I HN -0.114 nan 8.210 nan 0.000 0.414 63 F N 1.603 121.516 119.950 -0.062 0.000 2.126 63 F HA -0.097 4.430 4.527 0.000 0.000 0.299 63 F C 2.776 178.560 175.800 -0.027 0.000 1.096 63 F CA 1.687 59.647 58.000 -0.068 0.000 1.255 63 F CB -0.450 38.511 39.000 -0.065 0.000 0.997 63 F HN -0.095 nan 8.300 nan 0.000 0.479 64 R N -0.325 120.298 120.500 0.204 0.000 2.105 64 R HA -0.140 4.201 4.340 0.000 0.000 0.239 64 R C 2.318 178.677 176.300 0.099 0.000 1.135 64 R CA 1.569 57.765 56.100 0.160 0.000 0.967 64 R CB -0.704 29.700 30.300 0.174 0.000 0.861 64 R HN 0.176 nan 8.270 nan 0.000 0.442 65 S N 0.962 116.694 115.700 0.053 0.000 2.383 65 S HA -0.075 4.396 4.470 0.000 0.000 0.229 65 S C 0.985 175.582 174.600 -0.006 0.000 1.030 65 S CA 0.717 58.922 58.200 0.009 0.000 1.002 65 S CB -0.152 63.032 63.200 -0.026 0.000 0.829 65 S HN 0.149 nan 8.310 nan 0.000 0.467 66 I N 3.012 123.567 120.570 -0.025 0.000 2.598 66 I HA 0.112 4.282 4.170 0.000 0.000 0.284 66 I C -2.265 173.875 176.117 0.039 0.000 1.140 66 I CA -1.974 59.302 61.300 -0.041 0.000 1.420 66 I CB 0.360 38.303 38.000 -0.095 0.000 1.387 66 I HN 0.003 nan 8.210 nan 0.000 0.553 67 P HA 0.002 nan 4.420 nan 0.000 0.269 67 P C 0.388 177.784 177.300 0.159 0.000 1.217 67 P CA -0.102 63.044 63.100 0.076 0.000 0.783 67 P CB 0.392 32.098 31.700 0.010 0.000 0.898 68 F N 0.699 120.514 119.950 -0.224 0.000 2.126 68 F HA -0.174 4.353 4.527 0.000 0.000 0.299 68 F C 2.035 177.738 175.800 -0.163 0.000 1.096 68 F CA 1.510 59.262 58.000 -0.413 0.000 1.255 68 F CB -0.817 37.673 39.000 -0.850 0.000 0.997 68 F HN 0.179 nan 8.300 nan 0.000 0.479 69 I N -0.248 120.379 120.570 0.094 0.000 2.162 69 I HA -0.215 3.955 4.170 0.000 0.000 0.238 69 I C 2.598 178.775 176.117 0.100 0.000 1.076 69 I CA 0.999 62.345 61.300 0.077 0.000 1.353 69 I CB -1.634 36.382 38.000 0.027 0.000 1.063 69 I HN 0.107 nan 8.210 nan 0.000 0.408 70 I N 0.805 121.426 120.570 0.084 0.000 2.361 70 I HA -0.283 3.888 4.170 0.000 0.000 0.251 70 I C 2.539 178.745 176.117 0.147 0.000 1.133 70 I CA 1.074 62.432 61.300 0.098 0.000 1.413 70 I CB 0.131 38.164 38.000 0.055 0.000 1.073 70 I HN 0.179 nan 8.210 nan 0.000 0.424 71 L N 0.380 121.687 121.223 0.139 0.000 2.017 71 L HA -0.236 4.105 4.340 0.000 0.000 0.208 71 L C 2.342 179.359 176.870 0.246 0.000 1.073 71 L CA 1.674 56.616 54.840 0.169 0.000 0.745 71 L CB -0.207 41.961 42.059 0.182 0.000 0.894 71 L HN 0.248 nan 8.230 nan 0.000 0.432 72 L N -1.297 120.056 121.223 0.217 0.000 2.072 72 L HA -0.176 4.165 4.340 0.000 0.000 0.205 72 L C 2.579 179.551 176.870 0.170 0.000 1.079 72 L CA 0.999 55.950 54.840 0.185 0.000 0.752 72 L CB -0.560 41.587 42.059 0.148 0.000 0.906 72 L HN 0.239 nan 8.230 nan 0.000 0.436 73 V N -0.614 119.397 119.914 0.162 0.000 2.295 73 V HA -0.318 3.802 4.120 0.000 0.000 0.246 73 V C 2.138 178.338 176.094 0.175 0.000 1.049 73 V CA 2.080 64.457 62.300 0.129 0.000 1.024 73 V CB -0.350 31.539 31.823 0.110 0.000 0.648 73 V HN 0.668 nan 8.190 nan 0.000 0.447 74 W N 0.087 121.417 121.300 0.051 0.000 2.338 74 W HA -0.259 4.401 4.660 0.000 0.000 0.304 74 W C 2.273 178.852 176.519 0.101 0.000 1.212 74 W CA 2.569 59.955 57.345 0.069 0.000 1.264 74 W CB -0.270 29.226 29.460 0.059 0.000 1.142 74 W HN 0.342 nan 8.180 nan 0.000 0.512 75 M N 0.397 120.256 119.600 0.431 0.000 2.159 75 M HA -0.210 4.270 4.480 0.000 0.000 0.263 75 M C 1.882 178.226 176.300 0.073 0.000 1.063 75 M CA 1.709 57.190 55.300 0.302 0.000 1.110 75 M CB -0.856 31.915 32.600 0.285 0.000 1.374 75 M HN 0.028 nan 8.290 nan 0.000 0.411 76 I N 0.385 120.979 120.570 0.040 0.000 2.118 76 I HA -0.270 3.900 4.170 0.000 0.000 0.241 76 I C -0.481 175.580 176.117 -0.093 0.000 1.070 76 I CA 2.045 63.332 61.300 -0.022 0.000 1.327 76 I CB -2.607 35.380 38.000 -0.022 0.000 1.034 76 I HN 0.208 nan 8.210 nan 0.000 0.405 77 P HA -0.186 nan 4.420 nan 0.000 0.213 77 P C 1.813 178.889 177.300 -0.373 0.000 1.170 77 P CA 1.681 64.615 63.100 -0.277 0.000 0.902 77 P CB -0.157 31.345 31.700 -0.330 0.000 0.789 78 F N -1.336 118.445 119.950 -0.281 0.000 2.748 78 F HA -0.054 4.473 4.527 0.000 0.000 0.299 78 F C 2.094 177.826 175.800 -0.114 0.000 1.154 78 F CA 0.985 58.861 58.000 -0.208 0.000 1.446 78 F CB -1.109 37.735 39.000 -0.261 0.000 1.112 78 F HN -0.102 nan 8.300 nan 0.000 0.584 79 T N -0.801 113.753 114.554 0.001 0.000 2.746 79 T HA -0.221 4.129 4.350 0.000 0.000 0.267 79 T C 1.267 175.946 174.700 -0.035 0.000 1.039 79 T CA 0.597 62.694 62.100 -0.004 0.000 1.142 79 T CB -0.274 68.583 68.868 -0.019 0.000 0.866 79 T HN 0.072 nan 8.240 nan 0.000 0.444 80 R N 2.212 122.663 120.500 -0.081 0.000 2.399 80 R HA 0.261 4.602 4.340 0.000 0.000 0.324 80 R C -0.672 175.588 176.300 -0.066 0.000 1.030 80 R CA -0.072 55.979 56.100 -0.082 0.000 0.984 80 R CB -0.067 30.164 30.300 -0.115 0.000 0.961 80 R HN 0.239 nan 8.270 nan 0.000 0.433 81 V N 1.863 121.750 119.914 -0.046 0.000 3.181 81 V HA 0.327 4.447 4.120 0.000 0.000 0.308 81 V C 1.197 177.269 176.094 -0.036 0.000 1.214 81 V CA -1.082 61.199 62.300 -0.032 0.000 1.053 81 V CB 1.528 33.340 31.823 -0.018 0.000 1.069 81 V HN 0.476 nan 8.190 nan 0.000 0.441 82 I N 0.574 121.125 120.570 -0.031 0.000 2.226 82 I HA -0.138 4.032 4.170 0.000 0.000 0.245 82 I C 2.368 178.463 176.117 -0.036 0.000 1.100 82 I CA 1.780 63.060 61.300 -0.032 0.000 1.374 82 I CB -0.746 37.238 38.000 -0.026 0.000 1.057 82 I HN 0.620 nan 8.210 nan 0.000 0.413 83 V N 0.553 120.443 119.914 -0.040 0.000 2.343 83 V HA -0.060 4.060 4.120 0.000 0.000 0.247 83 V C 1.225 177.286 176.094 -0.054 0.000 1.051 83 V CA 1.481 63.750 62.300 -0.052 0.000 1.036 83 V CB -0.807 30.977 31.823 -0.065 0.000 0.654 83 V HN 0.507 nan 8.190 nan 0.000 0.451 84 G N -1.549 107.222 108.800 -0.049 0.000 2.662 84 G HA2 0.524 4.484 3.960 0.000 0.000 0.302 84 G HA3 0.524 4.484 3.960 0.000 0.000 0.302 84 G C -0.314 174.559 174.900 -0.045 0.000 1.389 84 G CA 0.021 45.092 45.100 -0.048 0.000 0.998 84 G HN 0.031 nan 8.290 nan 0.000 0.502 85 T N 0.256 114.783 114.554 -0.045 0.000 3.331 85 T HA 0.293 4.643 4.350 0.000 0.000 0.282 85 T C 1.083 175.754 174.700 -0.048 0.000 1.010 85 T CA 0.286 62.356 62.100 -0.049 0.000 0.928 85 T CB 0.108 68.948 68.868 -0.046 0.000 1.154 85 T HN 0.903 nan 8.240 nan 0.000 0.516 86 S N 0.655 116.329 115.700 -0.044 0.000 3.587 86 S HA -0.176 4.294 4.470 0.000 0.000 0.337 86 S C 1.248 175.826 174.600 -0.038 0.000 1.119 86 S CA 0.458 58.634 58.200 -0.041 0.000 0.976 86 S CB -2.042 61.130 63.200 -0.047 0.000 0.922 86 S HN 0.651 nan 8.310 nan 0.000 0.503 87 I N 0.087 120.636 120.570 -0.036 0.000 2.185 87 I HA 0.201 4.371 4.170 0.000 0.000 0.235 87 I C 1.929 178.028 176.117 -0.030 0.000 1.069 87 I CA 1.362 62.643 61.300 -0.032 0.000 1.354 87 I CB -0.324 37.658 38.000 -0.029 0.000 1.093 87 I HN 0.497 nan 8.210 nan 0.000 0.411 88 G N -0.691 108.091 108.800 -0.029 0.000 3.265 88 G HA2 0.326 4.286 3.960 0.000 0.000 0.171 88 G HA3 0.326 4.286 3.960 0.000 0.000 0.171 88 G C 0.492 175.374 174.900 -0.030 0.000 1.110 88 G CA -0.429 44.654 45.100 -0.027 0.000 0.855 88 G HN 0.078 nan 8.290 nan 0.000 0.658 89 L N 0.395 121.599 121.223 -0.031 0.000 2.017 89 L HA -0.096 4.244 4.340 0.000 0.000 0.208 89 L C 3.029 179.879 176.870 -0.033 0.000 1.073 89 L CA 1.956 56.775 54.840 -0.036 0.000 0.745 89 L CB -0.296 41.728 42.059 -0.057 0.000 0.894 89 L HN 0.619 nan 8.230 nan 0.000 0.432 90 Q N -0.015 119.761 119.800 -0.039 0.000 2.084 90 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 90 Q C 2.243 178.214 176.000 -0.049 0.000 0.978 90 Q CA 1.804 57.577 55.803 -0.050 0.000 0.844 90 Q CB -0.055 28.647 28.738 -0.060 0.000 0.898 90 Q HN 0.525 nan 8.270 nan 0.000 0.426 91 A N 0.531 123.326 122.820 -0.042 0.000 1.898 91 A HA -0.058 4.262 4.320 0.000 0.000 0.216 91 A C 2.232 179.796 177.584 -0.034 0.000 1.181 91 A CA 1.532 53.546 52.037 -0.039 0.000 0.620 91 A CB -0.821 18.157 19.000 -0.036 0.000 0.819 91 A HN 0.546 nan 8.150 nan 0.000 0.442 92 A N 0.623 123.425 122.820 -0.030 0.000 1.897 92 A HA -0.025 4.295 4.320 0.000 0.000 0.215 92 A C 2.143 179.704 177.584 -0.038 0.000 1.181 92 A CA 1.389 53.409 52.037 -0.028 0.000 0.620 92 A CB -0.776 18.211 19.000 -0.021 0.000 0.821 92 A HN 0.916 nan 8.150 nan 0.000 0.443 93 I N -0.822 119.738 120.570 -0.017 0.000 2.315 93 I HA -0.147 4.023 4.170 0.000 0.000 0.248 93 I C 2.164 178.276 176.117 -0.008 0.000 1.117 93 I CA 1.650 62.958 61.300 0.012 0.000 1.404 93 I CB -1.016 37.050 38.000 0.110 0.000 1.071 93 I HN 0.150 nan 8.210 nan 0.000 0.419 94 V N -0.306 119.594 119.914 -0.024 0.000 2.282 94 V HA -0.128 3.992 4.120 0.000 0.000 0.249 94 V C 0.020 176.060 176.094 -0.090 0.000 1.057 94 V CA 1.687 63.961 62.300 -0.044 0.000 1.032 94 V CB -2.913 28.880 31.823 -0.050 0.000 0.645 94 V HN 0.339 nan 8.190 nan 0.000 0.447 95 P HA -0.019 nan 4.420 nan 0.000 0.223 95 P C 1.930 179.075 177.300 -0.260 0.000 1.151 95 P CA 0.772 63.814 63.100 -0.097 0.000 0.787 95 P CB -0.080 31.605 31.700 -0.026 0.000 0.788 96 L N 0.115 121.132 121.223 -0.344 0.000 2.056 96 L HA -0.133 4.207 4.340 0.000 0.000 0.207 96 L C 2.276 178.710 176.870 -0.728 0.000 1.078 96 L CA 2.462 56.897 54.840 -0.674 0.000 0.749 96 L CB -1.751 40.050 42.059 -0.431 0.000 0.901 96 L HN 0.059 nan 8.230 nan 0.000 0.433 97 T N -3.877 110.359 114.554 -0.530 0.000 2.746 97 T HA -0.175 4.175 4.350 0.000 0.000 0.267 97 T C 1.856 176.053 174.700 -0.838 0.000 1.039 97 T CA 1.661 63.208 62.100 -0.922 0.000 1.142 97 T CB -1.116 67.571 68.868 -0.301 0.000 0.866 97 T HN 0.142 nan 8.240 nan 0.000 0.444 98 V N 2.011 121.639 119.914 -0.476 0.000 2.343 98 V HA -0.006 4.114 4.120 0.000 0.000 0.247 98 V C 3.137 179.003 176.094 -0.380 0.000 1.051 98 V CA 1.825 63.906 62.300 -0.367 0.000 1.036 98 V CB -1.526 30.175 31.823 -0.202 0.000 0.654 98 V HN 0.715 nan 8.190 nan 0.000 0.451 99 G N -0.555 107.978 108.800 -0.445 0.000 2.442 99 G HA2 -0.167 3.794 3.960 0.000 0.000 0.219 99 G HA3 -0.167 3.794 3.960 0.000 0.000 0.219 99 G C 1.536 176.228 174.900 -0.347 0.000 1.141 99 G CA 1.022 45.905 45.100 -0.360 0.000 0.763 99 G HN 0.639 nan 8.290 nan 0.000 0.554 100 A N 0.177 122.680 122.820 -0.528 0.000 2.220 100 A HA 0.682 5.002 4.320 0.000 0.000 0.211 100 A C 2.542 180.054 177.584 -0.120 0.000 1.176 100 A CA 1.292 53.178 52.037 -0.252 0.000 0.834 100 A CB -0.217 18.591 19.000 -0.320 0.000 0.868 100 A HN 0.552 nan 8.150 nan 0.000 0.488 101 A N 1.696 124.305 122.820 -0.353 0.000 1.841 101 A HA -0.083 4.238 4.320 0.000 0.000 0.216 101 A C 0.380 177.942 177.584 -0.036 0.000 1.199 101 A CA 1.948 53.887 52.037 -0.164 0.000 0.621 101 A CB -1.571 17.273 19.000 -0.261 0.000 0.835 101 A HN 0.458 nan 8.150 nan 0.000 0.445 102 P HA -0.137 nan 4.420 nan 0.000 0.221 102 P C 1.518 178.893 177.300 0.124 0.000 1.150 102 P CA 1.070 64.162 63.100 -0.013 0.000 0.800 102 P CB -0.212 31.464 31.700 -0.040 0.000 0.787 103 F N 2.960 122.906 119.950 -0.007 0.000 2.069 103 F HA -0.175 4.353 4.527 0.000 0.000 0.298 103 F C 2.114 177.952 175.800 0.062 0.000 1.113 103 F CA 1.490 59.517 58.000 0.046 0.000 1.214 103 F CB -1.016 38.020 39.000 0.059 0.000 0.978 103 F HN -0.207 nan 8.300 nan 0.000 0.474 104 I N -1.307 119.263 120.570 -0.001 0.000 2.928 104 I HA 0.107 4.277 4.170 0.000 0.000 0.266 104 I C 2.227 178.300 176.117 -0.073 0.000 1.234 104 I CA 1.038 62.263 61.300 -0.125 0.000 1.483 104 I CB -1.214 36.843 38.000 0.096 0.000 1.097 104 I HN 0.117 nan 8.210 nan 0.000 0.455 105 A N 2.259 125.074 122.820 -0.009 0.000 1.883 105 A HA -0.230 4.090 4.320 0.000 0.000 0.217 105 A C 2.611 180.181 177.584 -0.022 0.000 1.186 105 A CA 2.021 54.051 52.037 -0.012 0.000 0.624 105 A CB -0.730 18.270 19.000 0.000 0.000 0.822 105 A HN 0.531 nan 8.150 nan 0.000 0.444 106 R N -1.321 119.169 120.500 -0.017 0.000 2.148 106 R HA -0.069 4.271 4.340 0.000 0.000 0.227 106 R C 1.933 178.203 176.300 -0.051 0.000 1.103 106 R CA 1.319 57.414 56.100 -0.009 0.000 0.983 106 R CB -0.228 30.088 30.300 0.027 0.000 0.874 106 R HN 0.392 nan 8.270 nan 0.000 0.451 107 M N 0.093 119.623 119.600 -0.118 0.000 2.149 107 M HA -0.138 4.342 4.480 0.000 0.000 0.261 107 M C 2.215 178.458 176.300 -0.095 0.000 1.064 107 M CA 1.217 56.433 55.300 -0.141 0.000 1.102 107 M CB -0.654 31.817 32.600 -0.215 0.000 1.369 107 M HN 0.064 nan 8.290 nan 0.000 0.408 108 V N 0.281 120.143 119.914 -0.086 0.000 2.343 108 V HA -0.269 3.851 4.120 0.000 0.000 0.247 108 V C 2.398 178.467 176.094 -0.042 0.000 1.051 108 V CA 2.124 64.379 62.300 -0.075 0.000 1.036 108 V CB -0.834 30.946 31.823 -0.071 0.000 0.654 108 V HN 0.521 nan 8.190 nan 0.000 0.451 109 E N 0.424 120.613 120.200 -0.019 0.000 2.058 109 E HA -0.263 4.087 4.350 0.000 0.000 0.194 109 E C 1.955 178.551 176.600 -0.007 0.000 0.997 109 E CA 1.599 58.003 56.400 0.007 0.000 0.801 109 E CB -0.102 29.622 29.700 0.040 0.000 0.746 109 E HN 0.584 nan 8.360 nan 0.000 0.450 110 N N 0.030 118.718 118.700 -0.020 0.000 2.459 110 N HA -0.077 4.663 4.740 0.000 0.000 0.181 110 N C 1.260 176.754 175.510 -0.028 0.000 1.046 110 N CA 1.006 54.043 53.050 -0.023 0.000 0.904 110 N CB -0.044 38.428 38.487 -0.025 0.000 0.964 110 N HN 0.242 nan 8.380 nan 0.000 0.444 111 A N 0.357 123.156 122.820 -0.036 0.000 1.984 111 A HA 0.135 4.455 4.320 0.000 0.000 0.214 111 A C 2.239 179.806 177.584 -0.027 0.000 1.173 111 A CA 0.289 52.305 52.037 -0.035 0.000 0.673 111 A CB -0.322 18.649 19.000 -0.047 0.000 0.830 111 A HN 0.142 nan 8.150 nan 0.000 0.453 112 L N -0.353 120.856 121.223 -0.023 0.000 2.056 112 L HA -0.138 4.202 4.340 0.000 0.000 0.207 112 L C 2.436 179.298 176.870 -0.014 0.000 1.078 112 L CA 0.889 55.721 54.840 -0.013 0.000 0.749 112 L CB -0.528 41.530 42.059 -0.003 0.000 0.901 112 L HN 0.357 nan 8.230 nan 0.000 0.433 113 L N -0.650 120.562 121.223 -0.017 0.000 2.083 113 L HA -0.196 4.144 4.340 0.000 0.000 0.209 113 L C 2.728 179.585 176.870 -0.022 0.000 1.083 113 L CA 1.013 55.840 54.840 -0.022 0.000 0.752 113 L CB -0.585 41.461 42.059 -0.021 0.000 0.899 113 L HN 0.291 nan 8.230 nan 0.000 0.433 114 E N 0.400 120.588 120.200 -0.020 0.000 2.085 114 E HA -0.113 4.237 4.350 0.000 0.000 0.194 114 E C 0.807 177.396 176.600 -0.017 0.000 0.994 114 E CA 0.846 57.235 56.400 -0.019 0.000 0.801 114 E CB -0.217 29.472 29.700 -0.019 0.000 0.743 114 E HN 0.352 nan 8.360 nan 0.000 0.453 115 I N 1.800 122.360 120.570 -0.016 0.000 2.575 115 I HA 0.027 4.197 4.170 0.000 0.000 0.285 115 I C -2.054 174.053 176.117 -0.017 0.000 1.085 115 I CA -1.825 59.466 61.300 -0.014 0.000 1.403 115 I CB 0.165 38.158 38.000 -0.011 0.000 1.409 115 I HN -0.223 nan 8.210 nan 0.000 0.557 116 P HA -0.099 nan 4.420 nan 0.000 0.227 116 P C 0.596 177.884 177.300 -0.019 0.000 1.036 116 P CA 0.655 63.746 63.100 -0.016 0.000 1.080 116 P CB -0.088 31.604 31.700 -0.012 0.000 1.046 117 T N 1.191 115.730 114.554 -0.026 0.000 2.746 117 T HA -0.108 4.242 4.350 0.000 0.000 0.267 117 T C 1.786 176.467 174.700 -0.032 0.000 1.039 117 T CA 1.847 63.927 62.100 -0.034 0.000 1.142 117 T CB -0.243 68.601 68.868 -0.041 0.000 0.866 117 T HN 0.476 nan 8.240 nan 0.000 0.444 118 G N -0.662 108.122 108.800 -0.026 0.000 3.284 118 G HA2 0.438 4.398 3.960 0.000 0.000 0.236 118 G HA3 0.438 4.398 3.960 0.000 0.000 0.236 118 G C 0.961 175.850 174.900 -0.017 0.000 1.158 118 G CA -0.089 44.998 45.100 -0.023 0.000 0.774 118 G HN 0.433 nan 8.290 nan 0.000 0.545 119 L N -0.772 120.442 121.223 -0.015 0.000 2.860 119 L HA 0.301 4.641 4.340 0.000 0.000 0.251 119 L C 2.038 178.903 176.870 -0.008 0.000 1.041 119 L CA -0.213 54.620 54.840 -0.011 0.000 0.985 119 L CB -0.009 42.044 42.059 -0.010 0.000 1.656 119 L HN -0.068 nan 8.230 nan 0.000 0.526 120 I N 0.749 121.314 120.570 -0.008 0.000 2.353 120 I HA -0.139 4.031 4.170 0.000 0.000 0.248 120 I C 2.351 178.468 176.117 -0.001 0.000 1.119 120 I CA 1.376 62.674 61.300 -0.004 0.000 1.417 120 I CB -0.715 37.283 38.000 -0.004 0.000 1.078 120 I HN 0.302 nan 8.210 nan 0.000 0.421 121 E N 1.006 121.203 120.200 -0.007 0.000 2.268 121 E HA -0.067 4.283 4.350 0.000 0.000 0.195 121 E C 2.240 178.838 176.600 -0.003 0.000 0.995 121 E CA 0.997 57.393 56.400 -0.006 0.000 0.836 121 E CB -0.037 29.648 29.700 -0.025 0.000 0.763 121 E HN 0.426 nan 8.360 nan 0.000 0.491 122 A N 1.482 124.299 122.820 -0.006 0.000 2.067 122 A HA -0.145 4.175 4.320 0.000 0.000 0.219 122 A C 2.351 179.936 177.584 0.001 0.000 1.158 122 A CA 1.628 53.663 52.037 -0.004 0.000 0.661 122 A CB -0.441 18.556 19.000 -0.006 0.000 0.801 122 A HN 0.303 nan 8.150 nan 0.000 0.452 123 S N -0.359 115.343 115.700 0.004 0.000 2.474 123 S HA -0.151 4.319 4.470 0.000 0.000 0.235 123 S C 1.915 176.522 174.600 0.011 0.000 0.997 123 S CA 0.976 59.180 58.200 0.007 0.000 0.949 123 S CB -0.438 62.767 63.200 0.008 0.000 0.766 123 S HN 0.641 nan 8.310 nan 0.000 0.517 124 R N 1.417 121.925 120.500 0.014 0.000 2.105 124 R HA -0.041 4.299 4.340 0.000 0.000 0.239 124 R C 2.448 178.757 176.300 0.015 0.000 1.135 124 R CA 1.309 57.421 56.100 0.020 0.000 0.967 124 R CB -0.880 29.435 30.300 0.025 0.000 0.861 124 R HN 0.522 nan 8.270 nan 0.000 0.442 125 A N 1.119 123.944 122.820 0.009 0.000 1.917 125 A HA -0.267 4.053 4.320 0.000 0.000 0.219 125 A C 2.200 179.788 177.584 0.007 0.000 1.182 125 A CA 1.835 53.876 52.037 0.007 0.000 0.633 125 A CB -0.607 18.395 19.000 0.003 0.000 0.819 125 A HN 0.540 nan 8.150 nan 0.000 0.448 126 M N -1.704 117.901 119.600 0.007 0.000 2.117 126 M HA 0.094 4.575 4.480 0.000 0.000 0.262 126 M C 0.982 177.287 176.300 0.008 0.000 1.065 126 M CA 1.729 57.033 55.300 0.007 0.000 1.114 126 M CB -0.084 32.520 32.600 0.006 0.000 1.361 126 M HN 0.569 nan 8.290 nan 0.000 0.408 127 G N -1.065 107.742 108.800 0.011 0.000 2.359 127 G HA2 0.459 4.419 3.960 0.000 0.000 0.293 127 G HA3 0.459 4.419 3.960 0.000 0.000 0.293 127 G C -2.200 172.709 174.900 0.016 0.000 1.300 127 G CA -0.447 44.660 45.100 0.012 0.000 0.888 127 G HN 0.610 nan 8.290 nan 0.000 0.541 128 A N -1.135 121.694 122.820 0.015 0.000 2.539 128 A HA 0.893 5.213 4.320 0.000 0.000 0.296 128 A C -0.407 177.183 177.584 0.011 0.000 1.073 128 A CA 0.003 52.049 52.037 0.016 0.000 0.700 128 A CB 1.947 20.961 19.000 0.023 0.000 1.296 128 A HN 1.405 nan 8.150 nan 0.000 0.405 129 T N 3.757 118.316 114.554 0.009 0.000 3.410 129 T HA 0.424 4.774 4.350 0.000 0.000 0.328 129 T C -2.230 172.469 174.700 -0.001 0.000 1.567 129 T CA -0.689 61.413 62.100 0.003 0.000 1.626 129 T CB 0.347 69.217 68.868 0.004 0.000 0.939 129 T HN 0.508 nan 8.240 nan 0.000 0.656 130 P HA -0.313 nan 4.420 nan 0.000 0.258 130 P C 1.582 178.863 177.300 -0.032 0.000 0.950 130 P CA 0.975 64.064 63.100 -0.018 0.000 1.120 130 P CB 0.135 31.820 31.700 -0.026 0.000 0.775 131 M N -1.627 117.939 119.600 -0.056 0.000 2.159 131 M HA -0.153 4.327 4.480 0.000 0.000 0.263 131 M C 1.884 178.164 176.300 -0.033 0.000 1.063 131 M CA 1.928 57.188 55.300 -0.066 0.000 1.110 131 M CB -1.524 31.032 32.600 -0.073 0.000 1.374 131 M HN 0.233 nan 8.290 nan 0.000 0.411 132 Q N 0.503 120.290 119.800 -0.022 0.000 1.061 132 Q HA -0.150 4.190 4.340 0.000 0.000 0.758 132 Q C 2.075 178.074 176.000 -0.002 0.000 0.923 132 Q CA 1.293 57.091 55.803 -0.009 0.000 0.875 132 Q CB -0.784 27.950 28.738 -0.006 0.000 0.920 132 Q HN 0.352 nan 8.270 nan 0.000 0.274 133 I N 0.533 121.104 120.570 0.001 0.000 2.252 133 I HA -0.168 4.002 4.170 0.000 0.000 0.245 133 I C 2.581 178.702 176.117 0.007 0.000 1.102 133 I CA 0.752 62.055 61.300 0.006 0.000 1.385 133 I CB -1.314 36.690 38.000 0.005 0.000 1.064 133 I HN 0.062 nan 8.210 nan 0.000 0.414 134 V N 1.116 121.035 119.914 0.007 0.000 2.295 134 V HA -0.277 3.843 4.120 0.000 0.000 0.246 134 V C 2.696 178.799 176.094 0.014 0.000 1.049 134 V CA 1.815 64.122 62.300 0.012 0.000 1.024 134 V CB -0.680 31.152 31.823 0.016 0.000 0.648 134 V HN 0.279 nan 8.190 nan 0.000 0.447 135 R N 0.113 120.620 120.500 0.012 0.000 2.115 135 R HA -0.064 4.276 4.340 0.000 0.000 0.230 135 R C 2.246 178.552 176.300 0.009 0.000 1.111 135 R CA 1.036 57.144 56.100 0.012 0.000 0.976 135 R CB -0.524 29.779 30.300 0.004 0.000 0.870 135 R HN 0.472 nan 8.270 nan 0.000 0.445 136 K N 0.616 121.022 120.400 0.010 0.000 2.211 136 K HA -0.068 4.252 4.320 0.000 0.000 0.203 136 K C 0.990 177.600 176.600 0.016 0.000 1.050 136 K CA 1.461 57.757 56.287 0.015 0.000 0.945 136 K CB 0.306 32.816 32.500 0.016 0.000 0.732 136 K HN 0.229 nan 8.250 nan 0.000 0.451 137 V N -1.750 118.172 119.914 0.013 0.000 3.427 137 V HA 0.182 4.302 4.120 0.000 0.000 0.305 137 V C 1.074 177.175 176.094 0.010 0.000 1.412 137 V CA -0.012 62.295 62.300 0.012 0.000 1.086 137 V CB 0.109 31.938 31.823 0.010 0.000 0.964 137 V HN 0.083 nan 8.190 nan 0.000 0.439 138 L N -0.696 120.533 121.223 0.011 0.000 2.554 138 L HA 0.295 4.635 4.340 0.000 0.000 0.225 138 L C 2.180 179.053 176.870 0.005 0.000 1.104 138 L CA 0.380 55.225 54.840 0.009 0.000 0.866 138 L CB 0.067 42.135 42.059 0.015 0.000 1.047 138 L HN 0.291 nan 8.230 nan 0.000 0.468 139 L N 0.619 121.844 121.223 0.004 0.000 2.012 139 L HA -0.174 4.167 4.340 0.000 0.000 0.210 139 L C -0.203 176.666 176.870 -0.002 0.000 1.073 139 L CA 1.728 56.566 54.840 -0.003 0.000 0.748 139 L CB -1.580 40.481 42.059 0.002 0.000 0.891 139 L HN 0.186 nan 8.230 nan 0.000 0.431 140 P HA -0.215 nan 4.420 nan 0.000 0.218 140 P C 1.266 178.566 177.300 -0.001 0.000 1.150 140 P CA 1.263 64.366 63.100 0.005 0.000 0.841 140 P CB -0.017 31.687 31.700 0.007 0.000 0.784 141 E N -0.734 119.464 120.200 -0.002 0.000 2.077 141 E HA -0.130 4.220 4.350 0.000 0.000 0.193 141 E C 1.901 178.495 176.600 -0.010 0.000 0.989 141 E CA 1.553 57.950 56.400 -0.005 0.000 0.800 141 E CB -0.774 28.924 29.700 -0.003 0.000 0.746 141 E HN 0.227 nan 8.360 nan 0.000 0.452 142 A N 0.374 123.185 122.820 -0.014 0.000 2.251 142 A HA 0.118 4.438 4.320 0.000 0.000 0.209 142 A C 2.163 179.732 177.584 -0.025 0.000 1.187 142 A CA -0.083 51.941 52.037 -0.022 0.000 0.823 142 A CB -0.334 18.648 19.000 -0.030 0.000 0.846 142 A HN 0.121 nan 8.150 nan 0.000 0.486 143 L N 0.569 121.782 121.223 -0.016 0.000 2.021 143 L HA -0.168 4.172 4.340 0.000 0.000 0.215 143 L C -0.051 176.810 176.870 -0.014 0.000 1.074 143 L CA 2.189 57.022 54.840 -0.012 0.000 0.760 143 L CB -1.112 40.947 42.059 -0.000 0.000 0.889 143 L HN 0.305 nan 8.230 nan 0.000 0.433 144 P HA -0.206 nan 4.420 nan 0.000 0.214 144 P C 1.533 178.820 177.300 -0.022 0.000 1.163 144 P CA 2.361 65.452 63.100 -0.015 0.000 0.889 144 P CB -0.256 31.435 31.700 -0.014 0.000 0.790 145 G N 0.206 108.990 108.800 -0.027 0.000 2.418 145 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 145 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 145 G C 1.827 176.700 174.900 -0.044 0.000 1.158 145 G CA 0.587 45.666 45.100 -0.035 0.000 0.771 145 G HN 0.217 nan 8.290 nan 0.000 0.545 146 L N 0.172 121.367 121.223 -0.047 0.000 2.017 146 L HA -0.106 4.235 4.340 0.000 0.000 0.208 146 L C 3.017 179.863 176.870 -0.039 0.000 1.073 146 L CA 0.640 55.444 54.840 -0.059 0.000 0.745 146 L CB -0.565 41.454 42.059 -0.067 0.000 0.894 146 L HN 0.092 nan 8.230 nan 0.000 0.432 147 V N 0.179 120.081 119.914 -0.019 0.000 2.343 147 V HA -0.293 3.827 4.120 0.000 0.000 0.247 147 V C 2.250 178.335 176.094 -0.015 0.000 1.051 147 V CA 2.154 64.450 62.300 -0.007 0.000 1.036 147 V CB -0.773 31.049 31.823 -0.001 0.000 0.654 147 V HN 0.527 nan 8.190 nan 0.000 0.451 148 N N 0.650 119.337 118.700 -0.022 0.000 2.084 148 N HA -0.164 4.576 4.740 0.000 0.000 0.190 148 N C 1.749 177.242 175.510 -0.028 0.000 1.030 148 N CA 1.811 54.847 53.050 -0.024 0.000 0.849 148 N CB -0.349 38.121 38.487 -0.027 0.000 1.012 148 N HN 0.405 nan 8.380 nan 0.000 0.423 149 A N 0.366 123.158 122.820 -0.046 0.000 1.877 149 A HA 0.012 4.333 4.320 0.000 0.000 0.216 149 A C 2.387 179.938 177.584 -0.055 0.000 1.186 149 A CA 2.078 54.072 52.037 -0.072 0.000 0.620 149 A CB -1.428 17.510 19.000 -0.105 0.000 0.822 149 A HN 0.467 nan 8.150 nan 0.000 0.443 150 A N -1.071 121.723 122.820 -0.043 0.000 1.940 150 A HA -0.103 4.217 4.320 0.000 0.000 0.219 150 A C 2.291 179.877 177.584 0.003 0.000 1.176 150 A CA 2.354 54.375 52.037 -0.027 0.000 0.631 150 A CB -1.335 17.652 19.000 -0.021 0.000 0.814 150 A HN 0.451 nan 8.150 nan 0.000 0.446 151 T N 0.829 115.386 114.554 0.005 0.000 2.746 151 T HA -0.153 4.197 4.350 0.000 0.000 0.267 151 T C 1.809 176.541 174.700 0.053 0.000 1.039 151 T CA 1.740 63.854 62.100 0.023 0.000 1.142 151 T CB -0.587 68.287 68.868 0.009 0.000 0.866 151 T HN 0.736 nan 8.240 nan 0.000 0.444 152 I N 0.952 121.555 120.570 0.055 0.000 2.584 152 I HA -0.022 4.149 4.170 0.000 0.000 0.255 152 I C 2.656 178.891 176.117 0.197 0.000 1.145 152 I CA 1.300 62.665 61.300 0.108 0.000 1.462 152 I CB -1.203 36.849 38.000 0.088 0.000 1.102 152 I HN 0.191 nan 8.210 nan 0.000 0.433 153 T N 0.738 115.395 114.554 0.172 0.000 2.746 153 T HA -0.080 4.270 4.350 0.000 0.000 0.267 153 T C 1.924 176.808 174.700 0.307 0.000 1.039 153 T CA 1.393 63.694 62.100 0.337 0.000 1.142 153 T CB -0.878 68.130 68.868 0.235 0.000 0.866 153 T HN 0.448 nan 8.240 nan 0.000 0.444 154 L N 1.237 122.567 121.223 0.178 0.000 2.046 154 L HA 0.061 4.401 4.340 0.000 0.000 0.208 154 L C 2.848 179.815 176.870 0.163 0.000 1.077 154 L CA 1.673 56.599 54.840 0.144 0.000 0.747 154 L CB -0.779 41.324 42.059 0.073 0.000 0.896 154 L HN 0.433 nan 8.230 nan 0.000 0.432 155 I N -2.209 118.458 120.570 0.162 0.000 2.315 155 I HA -0.190 3.980 4.170 0.000 0.000 0.248 155 I C 2.628 178.855 176.117 0.183 0.000 1.117 155 I CA 1.722 63.112 61.300 0.151 0.000 1.404 155 I CB -0.928 37.151 38.000 0.133 0.000 1.071 155 I HN 0.239 nan 8.210 nan 0.000 0.419 156 T N 0.067 114.768 114.554 0.244 0.000 2.857 156 T HA -0.075 4.275 4.350 0.000 0.000 0.266 156 T C 1.921 176.822 174.700 0.336 0.000 1.048 156 T CA 1.089 63.358 62.100 0.280 0.000 1.139 156 T CB -0.688 68.377 68.868 0.329 0.000 0.874 156 T HN 0.362 nan 8.240 nan 0.000 0.455 157 L N 1.334 122.749 121.223 0.319 0.000 2.046 157 L HA 0.056 4.396 4.340 0.000 0.000 0.208 157 L C 2.598 179.628 176.870 0.266 0.000 1.077 157 L CA 1.280 56.294 54.840 0.291 0.000 0.747 157 L CB -0.755 41.483 42.059 0.299 0.000 0.896 157 L HN 0.153 nan 8.230 nan 0.000 0.432 158 V N 0.043 120.086 119.914 0.215 0.000 2.287 158 V HA -0.248 3.873 4.120 0.000 0.000 0.248 158 V C 2.585 178.789 176.094 0.183 0.000 1.053 158 V CA 1.949 64.350 62.300 0.168 0.000 1.027 158 V CB -1.441 30.459 31.823 0.128 0.000 0.646 158 V HN 0.649 nan 8.190 nan 0.000 0.447 159 G N -1.831 107.085 108.800 0.193 0.000 2.422 159 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 159 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 159 G C 1.528 176.585 174.900 0.262 0.000 1.146 159 G CA 1.092 46.292 45.100 0.167 0.000 0.769 159 G HN 0.524 nan 8.290 nan 0.000 0.547 160 Y N 1.764 122.228 120.300 0.273 0.000 2.128 160 Y HA -0.131 4.420 4.550 0.000 0.000 0.284 160 Y C 3.103 179.086 175.900 0.138 0.000 1.154 160 Y CA 1.412 59.708 58.100 0.325 0.000 1.149 160 Y CB -0.764 37.679 38.460 -0.028 0.000 0.976 160 Y HN 0.246 nan 8.280 nan 0.000 0.505 161 S N -0.260 115.679 115.700 0.399 0.000 2.382 161 S HA -0.177 4.293 4.470 0.000 0.000 0.228 161 S C 2.279 176.976 174.600 0.163 0.000 1.027 161 S CA 1.180 59.511 58.200 0.219 0.000 0.991 161 S CB -0.783 62.486 63.200 0.116 0.000 0.823 161 S HN 0.609 nan 8.310 nan 0.000 0.469 162 A N 1.694 124.603 122.820 0.148 0.000 1.908 162 A HA -0.076 4.244 4.320 0.000 0.000 0.218 162 A C 2.220 179.854 177.584 0.083 0.000 1.181 162 A CA 1.646 53.741 52.037 0.096 0.000 0.627 162 A CB -0.569 18.483 19.000 0.087 0.000 0.818 162 A HN 0.520 nan 8.150 nan 0.000 0.445 163 M N -0.560 119.106 119.600 0.110 0.000 2.117 163 M HA -0.101 4.379 4.480 0.000 0.000 0.262 163 M C 2.319 178.665 176.300 0.076 0.000 1.065 163 M CA 1.448 56.794 55.300 0.076 0.000 1.114 163 M CB -1.867 30.769 32.600 0.060 0.000 1.361 163 M HN 0.485 nan 8.290 nan 0.000 0.408 164 G N -0.260 108.636 108.800 0.161 0.000 2.440 164 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 164 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 164 G C 1.571 176.480 174.900 0.015 0.000 1.154 164 G CA 1.088 46.261 45.100 0.122 0.000 0.767 164 G HN 0.551 nan 8.290 nan 0.000 0.552 165 G N 1.184 109.988 108.800 0.008 0.000 2.440 165 G HA2 0.018 3.978 3.960 0.000 0.000 0.218 165 G HA3 0.018 3.978 3.960 0.000 0.000 0.218 165 G C 2.062 176.871 174.900 -0.152 0.000 1.154 165 G CA 1.445 46.516 45.100 -0.048 0.000 0.767 165 G HN 0.674 nan 8.290 nan 0.000 0.552 166 A N -0.459 122.267 122.820 -0.157 0.000 2.042 166 A HA 0.076 4.396 4.320 0.000 0.000 0.222 166 A C 2.084 179.319 177.584 -0.581 0.000 1.167 166 A CA 2.752 54.577 52.037 -0.354 0.000 0.649 166 A CB -0.349 18.558 19.000 -0.154 0.000 0.809 166 A HN 0.674 nan 8.150 nan 0.000 0.457 167 V N -4.221 115.506 119.914 -0.311 0.000 5.259 167 V HA 0.486 4.607 4.120 0.000 0.000 0.136 167 V C 2.293 178.285 176.094 -0.170 0.000 0.888 167 V CA 0.187 62.321 62.300 -0.276 0.000 1.412 167 V CB -1.051 30.664 31.823 -0.180 0.000 2.358 167 V HN 0.277 nan 8.190 nan 0.000 0.398 168 G N 0.490 109.233 108.800 -0.095 0.000 2.605 168 G HA2 0.205 4.165 3.960 0.000 0.000 0.222 168 G HA3 0.205 4.165 3.960 0.000 0.000 0.222 168 G C 0.437 175.302 174.900 -0.059 0.000 1.092 168 G CA 2.281 47.345 45.100 -0.060 0.000 0.730 168 G HN 1.529 nan 8.290 nan 0.000 0.588 169 A N -3.342 119.437 122.820 -0.068 0.000 2.696 169 A HA 0.723 5.044 4.320 0.000 0.000 0.296 169 A C 0.697 178.250 177.584 -0.050 0.000 1.043 169 A CA 0.479 52.484 52.037 -0.052 0.000 0.574 169 A CB -0.461 18.518 19.000 -0.036 0.000 1.509 169 A HN 2.055 nan 8.150 nan 0.000 0.670 170 G N -2.115 106.666 108.800 -0.033 0.000 2.806 170 G HA2 0.352 4.312 3.960 0.000 0.000 0.236 170 G HA3 0.352 4.312 3.960 0.000 0.000 0.236 170 G C 0.999 175.888 174.900 -0.018 0.000 1.387 170 G CA 1.031 46.118 45.100 -0.023 0.000 0.884 170 G HN 2.433 nan 8.290 nan 0.000 0.560 171 G N -2.041 106.761 108.800 0.002 0.000 2.535 171 G HA2 0.380 4.340 3.960 0.000 0.000 0.191 171 G HA3 0.380 4.340 3.960 0.000 0.000 0.191 171 G C 1.679 176.609 174.900 0.051 0.000 1.242 171 G CA 0.882 45.997 45.100 0.025 0.000 0.797 171 G HN 0.754 nan 8.290 nan 0.000 0.863 172 L N 1.412 122.664 121.223 0.050 0.000 2.046 172 L HA 0.044 4.384 4.340 0.000 0.000 0.208 172 L C 3.011 179.926 176.870 0.075 0.000 1.077 172 L CA 1.529 56.410 54.840 0.070 0.000 0.747 172 L CB -0.391 41.703 42.059 0.059 0.000 0.896 172 L HN 0.286 nan 8.230 nan 0.000 0.432 173 G N -1.065 107.767 108.800 0.052 0.000 2.418 173 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 173 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 173 G C 1.471 176.410 174.900 0.066 0.000 1.158 173 G CA 0.307 45.436 45.100 0.049 0.000 0.771 173 G HN 0.412 nan 8.290 nan 0.000 0.545 174 Q N -0.121 119.698 119.800 0.031 0.000 2.360 174 Q HA 0.207 4.547 4.340 0.000 0.000 0.202 174 Q C 2.406 178.500 176.000 0.157 0.000 0.915 174 Q CA -0.024 55.826 55.803 0.079 0.000 0.943 174 Q CB 0.101 28.788 28.738 -0.085 0.000 1.064 174 Q HN 0.818 nan 8.270 nan 0.000 0.511 175 I N -3.475 117.188 120.570 0.154 0.000 2.286 175 I HA 0.004 4.174 4.170 0.000 0.000 0.245 175 I C 1.998 178.289 176.117 0.289 0.000 1.104 175 I CA 1.520 62.951 61.300 0.219 0.000 1.397 175 I CB -0.657 37.464 38.000 0.202 0.000 1.072 175 I HN -0.026 nan 8.210 nan 0.000 0.417 176 G N 0.065 109.000 108.800 0.224 0.000 2.408 176 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 176 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 176 G C 1.673 176.674 174.900 0.168 0.000 1.150 176 G CA 0.816 46.041 45.100 0.209 0.000 0.776 176 G HN 0.542 nan 8.290 nan 0.000 0.542 177 Y N 0.953 121.266 120.300 0.021 0.000 2.224 177 Y HA -0.182 4.368 4.550 0.000 0.000 0.289 177 Y C 2.971 178.817 175.900 -0.091 0.000 1.146 177 Y CA 2.218 60.298 58.100 -0.033 0.000 1.182 177 Y CB -0.096 38.330 38.460 -0.057 0.000 0.983 177 Y HN 0.282 nan 8.280 nan 0.000 0.524 178 Q N -0.539 119.293 119.800 0.054 0.000 2.124 178 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 178 Q C 1.058 176.598 176.000 -0.768 0.000 0.977 178 Q CA 2.064 57.699 55.803 -0.279 0.000 0.850 178 Q CB -0.485 28.065 28.738 -0.314 0.000 0.901 178 Q HN 0.707 nan 8.270 nan 0.000 0.429 179 Y N -1.783 118.518 120.300 0.002 0.000 2.493 179 Y HA 0.365 4.915 4.550 0.001 0.000 0.275 179 Y C 1.461 177.266 175.900 -0.159 0.000 1.183 179 Y CA 0.141 58.207 58.100 -0.056 0.000 1.258 179 Y CB 0.560 39.020 38.460 0.001 0.000 1.108 179 Y HN 0.182 nan 8.280 nan 0.000 0.521 180 G N -1.276 107.400 108.800 -0.206 0.000 2.805 180 G HA2 -0.155 3.806 3.960 0.000 0.000 0.214 180 G HA3 -0.155 3.806 3.960 0.000 0.000 0.214 180 G C 1.196 175.888 174.900 -0.347 0.000 1.220 180 G CA 0.065 45.019 45.100 -0.244 0.000 0.854 180 G HN 0.352 nan 8.290 nan 0.000 0.623 181 Y N 1.742 121.649 120.300 -0.655 0.000 2.145 181 Y HA 0.026 4.576 4.550 0.000 0.000 0.286 181 Y C 1.324 176.946 175.900 -0.464 0.000 1.145 181 Y CA 1.487 59.209 58.100 -0.630 0.000 1.148 181 Y CB 0.080 37.861 38.460 -1.132 0.000 0.981 181 Y HN 0.166 nan 8.280 nan 0.000 0.507 182 I N -0.427 119.946 120.570 -0.329 0.000 2.697 182 I HA 0.762 4.932 4.170 0.000 0.000 0.279 182 I C -0.164 175.775 176.117 -0.297 0.000 1.171 182 I CA -0.224 60.908 61.300 -0.280 0.000 1.135 182 I CB 0.795 38.712 38.000 -0.138 0.000 1.445 182 I HN 0.218 nan 8.210 nan 0.000 0.541 183 G N 2.867 111.466 108.800 -0.336 0.000 2.347 183 G HA2 0.224 4.184 3.960 0.000 0.000 0.321 183 G HA3 0.224 4.184 3.960 0.000 0.000 0.321 183 G C -2.101 172.610 174.900 -0.315 0.000 1.412 183 G CA -0.906 44.083 45.100 -0.184 0.000 0.990 183 G HN 0.366 nan 8.290 nan 0.000 0.637 184 Y N 0.089 120.499 120.300 0.183 0.000 2.524 184 Y HA 0.788 5.338 4.550 0.000 0.000 0.347 184 Y C 0.102 176.114 175.900 0.186 0.000 1.005 184 Y CA -0.999 57.191 58.100 0.150 0.000 1.025 184 Y CB 3.007 41.511 38.460 0.073 0.000 1.275 184 Y HN 0.583 nan 8.280 nan 0.000 0.460 185 N N 0.755 119.610 118.700 0.260 0.000 3.127 185 N HA 0.261 5.001 4.740 0.000 0.000 0.239 185 N C -0.576 174.975 175.510 0.069 0.000 1.200 185 N CA -0.013 53.093 53.050 0.094 0.000 0.924 185 N CB 1.717 40.141 38.487 -0.105 0.000 1.583 185 N HN 0.822 nan 8.380 nan 0.000 0.645 186 A N 1.354 124.208 122.820 0.056 0.000 2.208 186 A HA 0.235 4.555 4.320 0.000 0.000 0.209 186 A C 1.654 179.247 177.584 0.015 0.000 1.161 186 A CA 1.905 53.968 52.037 0.042 0.000 0.782 186 A CB -0.293 18.730 19.000 0.038 0.000 0.816 186 A HN 0.732 nan 8.150 nan 0.000 0.477 187 T N -0.521 114.028 114.554 -0.009 0.000 2.896 187 T HA 0.179 4.529 4.350 0.000 0.000 0.238 187 T C 1.992 176.667 174.700 -0.041 0.000 1.045 187 T CA 2.271 64.353 62.100 -0.029 0.000 1.248 187 T CB -1.054 67.786 68.868 -0.046 0.000 0.955 187 T HN 0.653 nan 8.240 nan 0.000 0.416 188 V N -0.359 119.497 119.914 -0.097 0.000 2.358 188 V HA -0.038 4.082 4.120 0.000 0.000 0.246 188 V C 2.649 178.727 176.094 -0.026 0.000 1.047 188 V CA 2.156 64.402 62.300 -0.090 0.000 1.035 188 V CB -0.950 30.752 31.823 -0.201 0.000 0.658 188 V HN 0.622 nan 8.190 nan 0.000 0.452 189 M N 1.158 120.754 119.600 -0.007 0.000 2.117 189 M HA -0.176 4.304 4.480 0.000 0.000 0.262 189 M C 2.321 178.651 176.300 0.049 0.000 1.065 189 M CA 2.447 57.788 55.300 0.068 0.000 1.114 189 M CB -0.528 32.138 32.600 0.111 0.000 1.361 189 M HN 0.594 nan 8.290 nan 0.000 0.408 190 N N 0.113 118.832 118.700 0.032 0.000 2.120 190 N HA -0.173 4.568 4.740 0.000 0.000 0.188 190 N C 1.647 177.170 175.510 0.023 0.000 1.024 190 N CA 2.402 55.468 53.050 0.027 0.000 0.852 190 N CB -0.493 38.007 38.487 0.021 0.000 1.003 190 N HN 0.615 nan 8.380 nan 0.000 0.424 191 T N -1.922 112.643 114.554 0.018 0.000 2.904 191 T HA -0.002 4.348 4.350 0.000 0.000 0.267 191 T C 2.167 176.884 174.700 0.029 0.000 1.059 191 T CA 1.201 63.312 62.100 0.019 0.000 1.137 191 T CB -0.694 68.182 68.868 0.013 0.000 0.879 191 T HN -0.057 nan 8.240 nan 0.000 0.467 192 V N 1.699 121.636 119.914 0.039 0.000 2.343 192 V HA -0.076 4.045 4.120 0.000 0.000 0.247 192 V C 2.766 178.885 176.094 0.041 0.000 1.051 192 V CA 1.490 63.822 62.300 0.052 0.000 1.036 192 V CB -0.798 31.070 31.823 0.075 0.000 0.654 192 V HN 0.456 nan 8.190 nan 0.000 0.451 193 L N -0.488 120.755 121.223 0.034 0.000 1.989 193 L HA -0.169 4.171 4.340 0.000 0.000 0.211 193 L C 2.491 179.364 176.870 0.004 0.000 1.071 193 L CA 1.353 56.205 54.840 0.020 0.000 0.749 193 L CB -0.717 41.353 42.059 0.017 0.000 0.890 193 L HN 0.189 nan 8.230 nan 0.000 0.431 194 V N -0.131 119.787 119.914 0.007 0.000 2.407 194 V HA -0.287 3.834 4.120 0.000 0.000 0.248 194 V C 2.376 178.472 176.094 0.002 0.000 1.055 194 V CA 1.646 63.946 62.300 0.000 0.000 1.049 194 V CB -0.453 31.376 31.823 0.011 0.000 0.662 194 V HN 0.333 nan 8.190 nan 0.000 0.455 195 L N -0.271 120.963 121.223 0.018 0.000 2.017 195 L HA -0.152 4.188 4.340 0.000 0.000 0.208 195 L C 2.194 179.079 176.870 0.025 0.000 1.073 195 L CA 1.976 56.834 54.840 0.029 0.000 0.745 195 L CB -0.506 41.579 42.059 0.042 0.000 0.894 195 L HN 0.197 nan 8.230 nan 0.000 0.432 196 L N -1.803 119.431 121.223 0.018 0.000 2.093 196 L HA -0.161 4.179 4.340 0.000 0.000 0.208 196 L C 2.424 179.276 176.870 -0.030 0.000 1.085 196 L CA 0.797 55.645 54.840 0.012 0.000 0.755 196 L CB -0.566 41.505 42.059 0.019 0.000 0.904 196 L HN 0.112 nan 8.230 nan 0.000 0.435 197 V N 0.875 120.748 119.914 -0.069 0.000 2.343 197 V HA -0.282 3.838 4.120 0.000 0.000 0.247 197 V C 2.368 178.299 176.094 -0.272 0.000 1.051 197 V CA 2.208 64.396 62.300 -0.185 0.000 1.036 197 V CB -0.430 31.291 31.823 -0.170 0.000 0.654 197 V HN 0.539 nan 8.190 nan 0.000 0.451 198 I N -1.403 119.104 120.570 -0.105 0.000 2.353 198 I HA -0.130 4.040 4.170 0.000 0.000 0.248 198 I C 2.211 178.373 176.117 0.075 0.000 1.119 198 I CA 1.553 62.860 61.300 0.012 0.000 1.417 198 I CB -0.617 37.419 38.000 0.060 0.000 1.078 198 I HN 0.232 nan 8.210 nan 0.000 0.421 199 L N 0.715 121.964 121.223 0.043 0.000 2.046 199 L HA -0.099 4.241 4.340 0.000 0.000 0.208 199 L C 2.410 179.338 176.870 0.097 0.000 1.077 199 L CA 1.751 56.635 54.840 0.074 0.000 0.747 199 L CB -0.558 41.536 42.059 0.059 0.000 0.896 199 L HN 0.192 nan 8.230 nan 0.000 0.432 200 V N -1.177 118.773 119.914 0.059 0.000 2.358 200 V HA -0.328 3.792 4.120 0.000 0.000 0.246 200 V C 2.263 178.489 176.094 0.219 0.000 1.047 200 V CA 2.013 64.370 62.300 0.094 0.000 1.035 200 V CB -0.858 30.983 31.823 0.029 0.000 0.658 200 V HN 0.484 nan 8.190 nan 0.000 0.452 201 Y N -0.330 120.050 120.300 0.134 0.000 2.181 201 Y HA -0.220 4.331 4.550 0.000 0.000 0.288 201 Y C 2.459 178.566 175.900 0.344 0.000 1.146 201 Y CA 0.919 59.147 58.100 0.214 0.000 1.164 201 Y CB -0.120 38.516 38.460 0.293 0.000 0.982 201 Y HN 0.213 nan 8.280 nan 0.000 0.515 202 L N -0.598 120.884 121.223 0.431 0.000 2.046 202 L HA -0.274 4.066 4.340 0.000 0.000 0.208 202 L C 2.181 179.206 176.870 0.259 0.000 1.077 202 L CA 0.712 55.744 54.840 0.319 0.000 0.747 202 L CB -0.489 41.679 42.059 0.182 0.000 0.896 202 L HN 0.288 nan 8.230 nan 0.000 0.432 203 I N -0.045 120.645 120.570 0.200 0.000 2.163 203 I HA -0.333 3.837 4.170 0.000 0.000 0.243 203 I C 2.602 178.792 176.117 0.122 0.000 1.085 203 I CA 1.594 62.975 61.300 0.135 0.000 1.347 203 I CB -1.191 36.877 38.000 0.114 0.000 1.044 203 I HN 0.458 nan 8.210 nan 0.000 0.408 204 Q N 0.426 120.302 119.800 0.127 0.000 2.084 204 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 204 Q C 2.356 178.301 176.000 -0.091 0.000 0.978 204 Q CA 1.698 57.505 55.803 0.006 0.000 0.844 204 Q CB -0.197 28.521 28.738 -0.033 0.000 0.898 204 Q HN 0.382 nan 8.270 nan 0.000 0.426 205 F N 0.318 120.288 119.950 0.034 0.000 2.333 205 F HA -0.142 4.385 4.527 0.001 0.000 0.300 205 F C 2.292 178.098 175.800 0.010 0.000 1.083 205 F CA 0.846 58.850 58.000 0.008 0.000 1.395 205 F CB -0.362 38.640 39.000 0.003 0.000 1.056 205 F HN 0.209 nan 8.300 nan 0.000 0.529 206 A N 0.340 123.255 122.820 0.157 0.000 1.940 206 A HA -0.026 4.294 4.320 0.000 0.000 0.219 206 A C 2.016 179.629 177.584 0.047 0.000 1.176 206 A CA 1.148 53.239 52.037 0.091 0.000 0.631 206 A CB -1.449 17.590 19.000 0.064 0.000 0.814 206 A HN 0.278 nan 8.150 nan 0.000 0.446 207 G N 0.549 109.357 108.800 0.015 0.000 2.526 207 G HA2 0.414 4.374 3.960 0.000 0.000 0.293 207 G HA3 0.414 4.374 3.960 0.000 0.000 0.293 207 G C -0.740 174.152 174.900 -0.012 0.000 0.882 207 G CA 0.107 45.200 45.100 -0.012 0.000 1.656 207 G HN 0.351 nan 8.290 nan 0.000 0.474 208 D N 0.000 120.403 120.400 0.006 0.000 6.856 208 D HA 0.000 4.640 4.640 0.000 0.000 0.175 208 D CA 0.000 54.006 54.000 0.010 0.000 0.868 208 D CB 0.000 40.819 40.800 0.031 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683