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 2fvz_1_A DATA FIRST_RESID 16 DATA SEQUENCE WEECFQAAVQ LALRAGQIIR KALTEEXXXX XXXXXXXXXT ETDHLVEDLI DATA SEQUENCE ISELRERFPS HRFIAEEXXX XXAKcVLTHS PTWIIDPIDG TCNFVHRFPT DATA SEQUENCE VAVSIGFAVR QELEFGVIYH CTEERLYTGR RGRGAFCNGQ RLRVSGETDL DATA SEQUENCE SKALVLTEIG PKRDPATLKL FLSNMERLLH AKAHGVRVIG SSTLALCHLA DATA SEQUENCE SGAADAYYQF GLHcWDLAAA TVIIREAGGI VIDTSGGPLD LMACRVVAAS DATA SEQUENCE TREMAMLIAQ AL 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 16 W HA 0.000 nan 4.660 nan 0.000 0.303 16 W C 0.000 176.465 176.519 -0.090 0.000 1.175 16 W CA 0.000 57.315 57.345 -0.050 0.000 1.226 16 W CB 0.000 29.431 29.460 -0.049 0.000 1.126 17 E N 0.473 120.707 120.200 0.057 0.000 2.015 17 E HA -0.199 4.025 4.350 -0.210 0.000 0.191 17 E C 1.821 178.471 176.600 0.084 0.000 0.991 17 E CA 1.467 57.898 56.400 0.051 0.000 0.802 17 E CB -0.151 29.558 29.700 0.015 0.000 0.759 17 E HN 0.567 nan 8.360 nan 0.000 0.447 18 E N 0.327 120.579 120.200 0.087 0.000 2.171 18 E HA -0.192 4.032 4.350 -0.210 0.000 0.197 18 E C 2.012 178.745 176.600 0.222 0.000 0.997 18 E CA 1.102 57.587 56.400 0.143 0.000 0.810 18 E CB 0.052 29.854 29.700 0.170 0.000 0.738 18 E HN 0.197 nan 8.360 nan 0.000 0.467 19 C N -0.310 119.090 119.300 0.167 0.000 2.500 19 C HA -0.046 4.288 4.460 -0.210 0.000 0.279 19 C C 2.379 177.425 174.990 0.092 0.000 1.288 19 C CA 0.336 59.481 59.018 0.212 0.000 1.710 19 C CB -1.248 26.397 27.740 -0.158 0.000 2.052 19 C HN 0.557 nan 8.230 nan 0.000 0.488 20 F N 1.861 121.508 119.950 -0.505 0.000 2.120 20 F HA -0.251 4.149 4.527 -0.211 0.000 0.300 20 F C 2.572 178.159 175.800 -0.355 0.000 1.095 20 F CA 1.792 59.177 58.000 -1.025 0.000 1.249 20 F CB -0.265 38.182 39.000 -0.922 0.000 0.995 20 F HN 0.273 nan 8.300 nan 0.000 0.480 21 Q N 0.417 120.133 119.800 -0.140 0.000 2.167 21 Q HA -0.108 4.106 4.340 -0.210 0.000 0.202 21 Q C 2.484 178.429 176.000 -0.092 0.000 0.970 21 Q CA 1.256 56.979 55.803 -0.133 0.000 0.855 21 Q CB -0.905 27.838 28.738 0.009 0.000 0.911 21 Q HN 0.576 nan 8.270 nan 0.000 0.438 22 A N 1.239 124.095 122.820 0.060 0.000 1.969 22 A HA 0.034 4.228 4.320 -0.210 0.000 0.218 22 A C 2.343 179.980 177.584 0.088 0.000 1.169 22 A CA 1.496 53.609 52.037 0.128 0.000 0.635 22 A CB -0.454 18.751 19.000 0.341 0.000 0.810 22 A HN 0.350 nan 8.150 nan 0.000 0.445 23 A N -0.524 122.381 122.820 0.142 0.000 1.873 23 A HA 0.044 4.239 4.320 -0.210 0.000 0.215 23 A C 2.211 179.757 177.584 -0.064 0.000 1.186 23 A CA 1.660 53.811 52.037 0.190 0.000 0.616 23 A CB -0.878 18.387 19.000 0.441 0.000 0.823 23 A HN 0.336 nan 8.150 nan 0.000 0.442 24 V N -0.292 119.430 119.914 -0.321 0.000 2.295 24 V HA -0.305 3.689 4.120 -0.210 0.000 0.246 24 V C 2.690 178.669 176.094 -0.191 0.000 1.049 24 V CA 2.370 64.479 62.300 -0.317 0.000 1.024 24 V CB -0.863 30.692 31.823 -0.446 0.000 0.648 24 V HN 0.619 nan 8.190 nan 0.000 0.447 25 Q N -0.668 119.042 119.800 -0.149 0.000 2.124 25 Q HA -0.115 4.099 4.340 -0.210 0.000 0.202 25 Q C 2.138 178.083 176.000 -0.092 0.000 0.977 25 Q CA 1.590 57.327 55.803 -0.109 0.000 0.850 25 Q CB -0.176 28.517 28.738 -0.074 0.000 0.901 25 Q HN 0.551 nan 8.270 nan 0.000 0.429 26 L N -0.934 120.249 121.223 -0.066 0.000 2.127 26 L HA 0.010 4.224 4.340 -0.210 0.000 0.203 26 L C 2.260 179.111 176.870 -0.031 0.000 1.080 26 L CA 0.676 55.490 54.840 -0.044 0.000 0.768 26 L CB -0.401 41.638 42.059 -0.032 0.000 0.924 26 L HN 0.188 nan 8.230 nan 0.000 0.444 27 A N 0.606 123.412 122.820 -0.023 0.000 1.978 27 A HA -0.195 3.999 4.320 -0.210 0.000 0.220 27 A C 1.962 179.497 177.584 -0.081 0.000 1.170 27 A CA 2.018 54.062 52.037 0.011 0.000 0.636 27 A CB -0.543 18.486 19.000 0.048 0.000 0.810 27 A HN 0.425 nan 8.150 nan 0.000 0.448 28 L N -1.940 119.132 121.223 -0.252 0.000 2.416 28 L HA 0.321 4.535 4.340 -0.210 0.000 0.216 28 L C 2.013 178.783 176.870 -0.167 0.000 1.098 28 L CA 1.409 55.969 54.840 -0.468 0.000 0.840 28 L CB -0.837 40.821 42.059 -0.668 0.000 0.981 28 L HN 0.338 nan 8.230 nan 0.000 0.462 29 R N 1.451 121.894 120.500 -0.094 0.000 2.075 29 R HA 0.020 4.234 4.340 -0.210 0.000 0.232 29 R C 2.210 178.518 176.300 0.013 0.000 1.126 29 R CA 1.512 57.592 56.100 -0.034 0.000 0.963 29 R CB -0.469 29.809 30.300 -0.038 0.000 0.858 29 R HN 0.331 nan 8.270 nan 0.000 0.435 30 A N 0.452 123.287 122.820 0.025 0.000 1.877 30 A HA -0.044 4.150 4.320 -0.210 0.000 0.216 30 A C 2.462 180.128 177.584 0.137 0.000 1.186 30 A CA 1.619 53.696 52.037 0.068 0.000 0.620 30 A CB -1.511 17.530 19.000 0.069 0.000 0.822 30 A HN 0.588 nan 8.150 nan 0.000 0.443 31 G N -0.399 108.524 108.800 0.205 0.000 2.462 31 G HA2 -0.273 3.561 3.960 -0.210 0.000 0.220 31 G HA3 -0.273 3.561 3.960 -0.210 0.000 0.220 31 G C 1.615 176.699 174.900 0.307 0.000 1.121 31 G CA 1.174 46.522 45.100 0.412 0.000 0.758 31 G HN 0.765 nan 8.290 nan 0.000 0.559 32 Q N 0.045 119.950 119.800 0.176 0.000 2.083 32 Q HA 0.005 4.219 4.340 -0.210 0.000 0.198 32 Q C 2.441 178.505 176.000 0.108 0.000 0.969 32 Q CA 0.911 56.788 55.803 0.124 0.000 0.838 32 Q CB -0.343 28.433 28.738 0.063 0.000 0.900 32 Q HN 0.477 nan 8.270 nan 0.000 0.436 33 I N 0.669 121.298 120.570 0.099 0.000 2.361 33 I HA -0.243 3.801 4.170 -0.210 0.000 0.251 33 I C 2.111 178.310 176.117 0.136 0.000 1.133 33 I CA 0.998 62.354 61.300 0.092 0.000 1.413 33 I CB -0.073 37.968 38.000 0.068 0.000 1.073 33 I HN 0.270 nan 8.210 nan 0.000 0.424 34 I N -0.359 120.317 120.570 0.178 0.000 2.703 34 I HA -0.119 3.925 4.170 -0.210 0.000 0.259 34 I C 2.657 178.885 176.117 0.186 0.000 1.151 34 I CA 0.533 61.999 61.300 0.277 0.000 1.470 34 I CB -0.227 37.965 38.000 0.320 0.000 1.112 34 I HN 0.043 nan 8.210 nan 0.000 0.437 35 R N 1.144 121.717 120.500 0.122 0.000 2.070 35 R HA -0.167 4.047 4.340 -0.210 0.000 0.232 35 R C 2.230 178.548 176.300 0.031 0.000 1.138 35 R CA 1.560 57.690 56.100 0.051 0.000 0.936 35 R CB -0.117 30.221 30.300 0.062 0.000 0.839 35 R HN 0.158 nan 8.270 nan 0.000 0.429 36 K N -0.446 119.988 120.400 0.056 0.000 2.280 36 K HA -0.084 4.110 4.320 -0.210 0.000 0.202 36 K C 1.743 178.376 176.600 0.055 0.000 1.047 36 K CA 1.006 57.319 56.287 0.044 0.000 0.942 36 K CB 0.087 32.615 32.500 0.046 0.000 0.739 36 K HN 0.199 nan 8.250 nan 0.000 0.457 37 A N 0.665 123.546 122.820 0.102 0.000 1.970 37 A HA -0.018 4.176 4.320 -0.210 0.000 0.216 37 A C 1.897 179.529 177.584 0.080 0.000 1.170 37 A CA 0.605 52.744 52.037 0.171 0.000 0.645 37 A CB -0.193 19.019 19.000 0.353 0.000 0.816 37 A HN 0.169 nan 8.150 nan 0.000 0.447 38 L N -0.230 120.932 121.223 -0.103 0.000 2.201 38 L HA -0.121 4.093 4.340 -0.210 0.000 0.212 38 L C 2.537 179.308 176.870 -0.166 0.000 1.105 38 L CA 1.653 56.282 54.840 -0.351 0.000 0.775 38 L CB -0.720 41.096 42.059 -0.404 0.000 0.913 38 L HN 0.388 nan 8.230 nan 0.000 0.440 39 T N -0.994 113.514 114.554 -0.076 0.000 2.803 39 T HA -0.134 4.090 4.350 -0.210 0.000 0.269 39 T C 0.824 175.509 174.700 -0.025 0.000 1.052 39 T CA 0.553 62.627 62.100 -0.044 0.000 1.136 39 T CB -0.243 68.613 68.868 -0.019 0.000 0.864 39 T HN 0.402 nan 8.240 nan 0.000 0.467 40 E N 1.502 121.699 120.200 -0.004 0.000 2.478 40 E HA 0.103 4.327 4.350 -0.210 0.000 0.262 40 E C 0.478 177.081 176.600 0.006 0.000 1.243 40 E CA 0.167 56.576 56.400 0.016 0.000 1.039 40 E CB 0.397 30.128 29.700 0.051 0.000 0.983 40 E HN 0.536 nan 8.360 nan 0.000 0.479 56 E N 0.960 121.094 120.200 -0.109 0.000 2.046 56 E HA -0.041 4.183 4.350 -0.210 0.000 0.190 56 E C 1.882 178.441 176.600 -0.068 0.000 0.982 56 E CA 1.636 58.024 56.400 -0.019 0.000 0.800 56 E CB -0.006 29.695 29.700 0.002 0.000 0.756 56 E HN 0.280 nan 8.360 nan 0.000 0.449 57 T N 1.252 115.723 114.554 -0.139 0.000 2.684 57 T HA -0.211 4.013 4.350 -0.210 0.000 0.267 57 T C 1.558 176.153 174.700 -0.175 0.000 1.036 57 T CA 1.491 63.508 62.100 -0.140 0.000 1.148 57 T CB -0.411 68.339 68.868 -0.197 0.000 0.863 57 T HN 0.281 nan 8.240 nan 0.000 0.436 58 D N 0.669 120.893 120.400 -0.294 0.000 2.137 58 D HA -0.224 4.290 4.640 -0.210 0.000 0.189 58 D C 1.862 178.028 176.300 -0.223 0.000 0.998 58 D CA 1.666 55.482 54.000 -0.307 0.000 0.839 58 D CB -0.280 40.254 40.800 -0.442 0.000 0.962 58 D HN 0.445 nan 8.370 nan 0.000 0.446 59 H N 0.742 119.744 119.070 -0.112 0.000 2.290 59 H HA -0.091 4.339 4.556 -0.209 0.000 0.298 59 H C 2.467 177.742 175.328 -0.088 0.000 1.087 59 H CA 0.701 56.689 56.048 -0.100 0.000 1.291 59 H CB -0.876 28.833 29.762 -0.088 0.000 1.369 59 H HN 0.234 nan 8.280 nan 0.000 0.492 60 L N 0.363 121.616 121.223 0.049 0.000 2.010 60 L HA -0.244 3.970 4.340 -0.210 0.000 0.219 60 L C 2.523 179.383 176.870 -0.016 0.000 1.077 60 L CA 1.512 56.354 54.840 0.005 0.000 0.773 60 L CB -0.365 41.692 42.059 -0.003 0.000 0.892 60 L HN 0.085 nan 8.230 nan 0.000 0.436 61 V N -0.219 119.677 119.914 -0.030 0.000 2.358 61 V HA -0.294 3.700 4.120 -0.210 0.000 0.246 61 V C 2.412 178.484 176.094 -0.037 0.000 1.047 61 V CA 2.005 64.289 62.300 -0.027 0.000 1.035 61 V CB -0.509 31.298 31.823 -0.027 0.000 0.658 61 V HN 0.581 nan 8.190 nan 0.000 0.452 62 E N 0.724 120.893 120.200 -0.051 0.000 2.023 62 E HA -0.343 3.881 4.350 -0.210 0.000 0.196 62 E C 1.941 178.495 176.600 -0.076 0.000 1.003 62 E CA 2.070 58.431 56.400 -0.065 0.000 0.809 62 E CB -0.332 29.331 29.700 -0.062 0.000 0.755 62 E HN 0.633 nan 8.360 nan 0.000 0.449 63 D N 0.015 120.378 120.400 -0.061 0.000 2.264 63 D HA -0.140 4.375 4.640 -0.210 0.000 0.208 63 D C 2.004 178.252 176.300 -0.087 0.000 0.966 63 D CA 0.455 54.405 54.000 -0.084 0.000 0.864 63 D CB -0.128 40.633 40.800 -0.065 0.000 0.933 63 D HN 0.290 nan 8.370 nan 0.000 0.499 64 L N 0.225 121.409 121.223 -0.066 0.000 1.973 64 L HA -0.118 4.096 4.340 -0.210 0.000 0.208 64 L C 2.325 179.146 176.870 -0.082 0.000 1.073 64 L CA 1.280 56.082 54.840 -0.064 0.000 0.746 64 L CB -0.579 41.456 42.059 -0.041 0.000 0.891 64 L HN 0.105 nan 8.230 nan 0.000 0.433 65 I N 0.209 120.736 120.570 -0.071 0.000 2.127 65 I HA -0.382 3.662 4.170 -0.210 0.000 0.241 65 I C 2.548 178.592 176.117 -0.122 0.000 1.075 65 I CA 1.635 62.888 61.300 -0.078 0.000 1.334 65 I CB -0.268 37.713 38.000 -0.032 0.000 1.040 65 I HN 0.282 nan 8.210 nan 0.000 0.405 66 I N 0.533 121.012 120.570 -0.152 0.000 2.500 66 I HA -0.187 3.857 4.170 -0.210 0.000 0.252 66 I C 2.688 178.612 176.117 -0.321 0.000 1.142 66 I CA 1.342 62.467 61.300 -0.292 0.000 1.451 66 I CB -0.375 37.390 38.000 -0.392 0.000 1.093 66 I HN 0.337 nan 8.210 nan 0.000 0.430 67 S N 0.354 115.924 115.700 -0.217 0.000 2.406 67 S HA -0.213 4.131 4.470 -0.210 0.000 0.228 67 S C 1.824 176.327 174.600 -0.162 0.000 1.020 67 S CA 1.143 59.234 58.200 -0.182 0.000 0.965 67 S CB -0.282 62.836 63.200 -0.138 0.000 0.798 67 S HN 0.596 nan 8.310 nan 0.000 0.488 68 E N 1.398 121.501 120.200 -0.160 0.000 2.086 68 E HA 0.042 4.266 4.350 -0.210 0.000 0.190 68 E C 2.026 178.479 176.600 -0.245 0.000 0.975 68 E CA 0.489 56.783 56.400 -0.176 0.000 0.813 68 E CB -0.348 29.261 29.700 -0.152 0.000 0.768 68 E HN 0.542 nan 8.360 nan 0.000 0.457 69 L N 0.652 121.737 121.223 -0.229 0.000 2.083 69 L HA -0.152 4.062 4.340 -0.210 0.000 0.209 69 L C 2.928 179.773 176.870 -0.042 0.000 1.083 69 L CA 0.987 55.672 54.840 -0.258 0.000 0.752 69 L CB -0.521 41.288 42.059 -0.417 0.000 0.899 69 L HN 0.141 nan 8.230 nan 0.000 0.433 70 R N 0.305 120.842 120.500 0.061 0.000 2.147 70 R HA -0.207 4.007 4.340 -0.210 0.000 0.225 70 R C 1.959 178.252 176.300 -0.012 0.000 1.120 70 R CA 1.781 57.941 56.100 0.100 0.000 0.891 70 R CB -0.617 29.616 30.300 -0.112 0.000 0.822 70 R HN 0.252 nan 8.270 nan 0.000 0.433 71 E N 1.069 121.210 120.200 -0.098 0.000 2.438 71 E HA -0.095 4.129 4.350 -0.210 0.000 0.192 71 E C 1.444 177.922 176.600 -0.203 0.000 1.110 71 E CA 0.315 56.650 56.400 -0.108 0.000 0.893 71 E CB 0.071 29.718 29.700 -0.088 0.000 0.990 71 E HN 0.184 nan 8.360 nan 0.000 0.490 72 R N -0.774 119.494 120.500 -0.387 0.000 2.090 72 R HA 0.077 4.291 4.340 -0.210 0.000 0.219 72 R C 0.142 175.959 176.300 -0.804 0.000 1.100 72 R CA 0.746 56.417 56.100 -0.715 0.000 0.991 72 R CB 0.362 29.983 30.300 -1.132 0.000 0.893 72 R HN 0.019 nan 8.270 nan 0.000 0.443 73 F N 0.427 120.351 119.950 -0.042 0.000 2.660 73 F HA 0.391 4.792 4.527 -0.210 0.000 0.352 73 F C -1.869 173.893 175.800 -0.062 0.000 1.257 73 F CA -2.228 55.650 58.000 -0.203 0.000 1.200 73 F CB 1.675 40.193 39.000 -0.803 0.000 1.473 73 F HN -0.109 nan 8.300 nan 0.000 0.561 74 P HA -0.174 nan 4.420 nan 0.000 0.221 74 P C 1.316 178.743 177.300 0.212 0.000 1.145 74 P CA 1.380 64.561 63.100 0.135 0.000 0.795 74 P CB 0.245 31.992 31.700 0.079 0.000 0.775 75 S N -2.668 113.174 115.700 0.237 0.000 2.540 75 S HA 0.044 4.388 4.470 -0.210 0.000 0.218 75 S C 0.700 175.535 174.600 0.391 0.000 0.977 75 S CA -0.570 57.792 58.200 0.270 0.000 0.918 75 S CB -1.114 62.224 63.200 0.231 0.000 0.806 75 S HN 0.224 nan 8.310 nan 0.000 0.496 76 H N 1.444 120.705 119.070 0.318 0.000 2.660 76 H HA 0.405 4.836 4.556 -0.209 0.000 0.374 76 H C 0.288 175.740 175.328 0.207 0.000 1.291 76 H CA -0.884 55.319 56.048 0.258 0.000 1.437 76 H CB 0.547 30.546 29.762 0.395 0.000 1.509 76 H HN 0.151 nan 8.280 nan 0.000 0.614 77 R N 0.954 121.543 120.500 0.149 0.000 2.782 77 R HA 0.419 4.633 4.340 -0.210 0.000 0.258 77 R C -1.085 175.192 176.300 -0.039 0.000 1.055 77 R CA -0.659 55.522 56.100 0.136 0.000 1.065 77 R CB 0.583 30.907 30.300 0.040 0.000 1.172 77 R HN 0.404 nan 8.270 nan 0.000 0.510 78 F N -0.387 119.667 119.950 0.172 0.000 2.613 78 F HA 0.578 4.979 4.527 -0.210 0.000 0.314 78 F C 0.090 175.963 175.800 0.121 0.000 1.075 78 F CA -0.827 57.284 58.000 0.185 0.000 0.945 78 F CB 2.005 41.093 39.000 0.145 0.000 1.310 78 F HN 0.150 nan 8.300 nan 0.000 0.467 79 I N 2.228 122.989 120.570 0.319 0.000 2.642 79 I HA 0.466 4.510 4.170 -0.210 0.000 0.273 79 I C -0.872 175.401 176.117 0.259 0.000 1.208 79 I CA -0.090 61.371 61.300 0.268 0.000 1.037 79 I CB 0.981 39.130 38.000 0.248 0.000 1.253 79 I HN 0.665 nan 8.210 nan 0.000 0.504 80 A N 3.408 126.232 122.820 0.007 0.000 2.387 80 A HA 0.560 4.754 4.320 -0.210 0.000 0.298 80 A C 0.901 177.805 177.584 -1.133 0.000 1.165 80 A CA -0.446 51.298 52.037 -0.489 0.000 0.814 80 A CB 1.690 20.503 19.000 -0.312 0.000 1.357 80 A HN 0.671 nan 8.150 nan 0.000 0.443 81 E N -0.053 118.994 120.200 -1.922 0.000 2.012 81 E HA -0.155 4.069 4.350 -0.210 0.000 0.197 81 E C 0.172 176.443 176.600 -0.548 0.000 1.007 81 E CA 1.453 56.980 56.400 -1.456 0.000 0.816 81 E CB -0.083 29.062 29.700 -0.925 0.000 0.762 81 E HN 0.660 nan 8.360 nan 0.000 0.451 89 K N -0.916 119.543 120.400 0.098 0.000 1.806 89 K HA 0.675 4.869 4.320 -0.210 0.000 0.311 89 K C -0.111 176.562 176.600 0.121 0.000 0.951 89 K CA 0.767 57.111 56.287 0.096 0.000 0.480 89 K CB -0.078 32.453 32.500 0.052 0.000 3.433 89 K HN 1.653 nan 8.250 nan 0.000 1.224 90 c N 2.687 121.326 118.600 0.064 0.000 3.401 90 c HA 0.616 5.061 4.570 -0.210 0.000 0.204 90 c C -0.453 173.657 174.090 0.032 0.000 1.522 90 c CA -0.636 55.730 56.329 0.061 0.000 1.409 90 c CB -0.549 41.956 42.510 -0.008 0.000 1.967 90 c HN 0.426 nan 8.230 nan 0.000 0.496 91 V N 3.391 123.332 119.914 0.045 0.000 2.313 91 V HA 0.139 4.133 4.120 -0.210 0.000 0.252 91 V C 0.206 176.307 176.094 0.012 0.000 1.112 91 V CA -0.025 62.290 62.300 0.025 0.000 0.984 91 V CB 0.539 32.382 31.823 0.034 0.000 1.157 91 V HN 0.554 nan 8.190 nan 0.000 0.493 92 L N 7.241 128.453 121.223 -0.018 0.000 2.315 92 L HA 0.395 4.609 4.340 -0.210 0.000 0.283 92 L C 1.139 177.981 176.870 -0.046 0.000 1.089 92 L CA 0.669 55.473 54.840 -0.060 0.000 0.833 92 L CB 1.009 43.001 42.059 -0.111 0.000 1.170 92 L HN 0.794 nan 8.230 nan 0.000 0.442 93 T N 1.319 115.849 114.554 -0.039 0.000 3.332 93 T HA 0.084 4.308 4.350 -0.210 0.000 0.367 93 T C 0.859 175.565 174.700 0.010 0.000 1.244 93 T CA 0.429 62.543 62.100 0.023 0.000 0.977 93 T CB 0.023 68.904 68.868 0.022 0.000 1.784 93 T HN 0.677 nan 8.240 nan 0.000 0.553 94 H N -0.869 118.143 119.070 -0.098 0.000 2.755 94 H HA 0.452 4.883 4.556 -0.209 0.000 0.273 94 H C 0.473 175.715 175.328 -0.142 0.000 1.055 94 H CA -0.148 55.834 56.048 -0.111 0.000 1.191 94 H CB 0.253 29.975 29.762 -0.067 0.000 1.536 94 H HN 0.438 nan 8.280 nan 0.000 0.529 95 S N 1.356 117.018 115.700 -0.063 0.000 2.632 95 S HA 0.256 4.600 4.470 -0.210 0.000 0.271 95 S C -2.530 171.861 174.600 -0.348 0.000 1.260 95 S CA -1.473 56.650 58.200 -0.128 0.000 1.010 95 S CB 1.185 64.357 63.200 -0.047 0.000 0.965 95 S HN 0.039 nan 8.310 nan 0.000 0.534 96 P HA 0.146 nan 4.420 nan 0.000 0.260 96 P C -0.792 175.950 177.300 -0.931 0.000 1.207 96 P CA 0.416 62.954 63.100 -0.937 0.000 0.780 96 P CB -0.103 31.020 31.700 -0.961 0.000 0.789 97 T N 3.972 117.829 114.554 -1.162 0.000 2.824 97 T HA 0.340 4.564 4.350 -0.210 0.000 0.282 97 T C -0.813 173.361 174.700 -0.878 0.000 0.993 97 T CA -0.330 61.323 62.100 -0.745 0.000 0.967 97 T CB 0.559 69.145 68.868 -0.469 0.000 0.960 97 T HN 0.180 nan 8.240 nan 0.000 0.441 98 W N 2.962 123.952 121.300 -0.517 0.000 2.365 98 W HA 0.636 5.169 4.660 -0.210 0.000 0.316 98 W C -0.143 176.313 176.519 -0.105 0.000 1.164 98 W CA -0.766 56.414 57.345 -0.275 0.000 1.204 98 W CB 0.485 29.745 29.460 -0.333 0.000 1.213 98 W HN 0.414 nan 8.180 nan 0.000 0.539 99 I N 5.621 126.302 120.570 0.184 0.000 2.466 99 I HA 0.323 4.367 4.170 -0.210 0.000 0.279 99 I C -0.548 175.738 176.117 0.281 0.000 1.033 99 I CA -0.447 60.977 61.300 0.205 0.000 1.123 99 I CB 0.286 38.341 38.000 0.092 0.000 1.237 99 I HN 0.191 nan 8.210 nan 0.000 0.460 100 I N 4.386 125.132 120.570 0.294 0.000 2.509 100 I HA 0.388 4.432 4.170 -0.210 0.000 0.293 100 I C -0.949 175.238 176.117 0.117 0.000 1.020 100 I CA -0.483 60.957 61.300 0.234 0.000 1.088 100 I CB 2.372 40.511 38.000 0.231 0.000 1.267 100 I HN 0.428 nan 8.210 nan 0.000 0.430 101 D N 7.813 128.295 120.400 0.137 0.000 2.440 101 D HA 0.339 4.853 4.640 -0.210 0.000 0.252 101 D C -2.058 174.272 176.300 0.050 0.000 1.180 101 D CA -2.084 51.955 54.000 0.065 0.000 0.894 101 D CB 2.290 43.240 40.800 0.250 0.000 1.111 101 D HN 0.078 nan 8.370 nan 0.000 0.544 102 P HA -0.008 nan 4.420 nan 0.000 0.214 102 P C 0.052 177.363 177.300 0.017 0.000 1.163 102 P CA 1.141 64.237 63.100 -0.007 0.000 0.883 102 P CB 0.284 31.943 31.700 -0.068 0.000 0.788 103 I N -1.137 119.427 120.570 -0.010 0.000 2.439 103 I HA 0.312 4.356 4.170 -0.210 0.000 0.283 103 I C -0.701 175.445 176.117 0.049 0.000 1.023 103 I CA -0.886 60.424 61.300 0.017 0.000 1.100 103 I CB 1.756 39.719 38.000 -0.061 0.000 1.238 103 I HN -0.212 nan 8.210 nan 0.000 0.445 104 D N 5.139 125.589 120.400 0.083 0.000 2.329 104 D HA 0.581 5.095 4.640 -0.210 0.000 0.232 104 D C 0.617 176.966 176.300 0.081 0.000 1.088 104 D CA 0.206 54.261 54.000 0.092 0.000 0.835 104 D CB 1.404 42.259 40.800 0.093 0.000 1.078 104 D HN 0.854 nan 8.370 nan 0.000 0.495 105 G N 2.549 111.405 108.800 0.093 0.000 2.245 105 G HA2 -0.214 3.620 3.960 -0.210 0.000 0.130 105 G HA3 -0.214 3.620 3.960 -0.210 0.000 0.130 105 G C 1.117 176.111 174.900 0.156 0.000 1.040 105 G CA 0.101 45.270 45.100 0.114 0.000 0.713 105 G HN 0.518 nan 8.290 nan 0.000 0.488 106 T N -0.175 114.445 114.554 0.111 0.000 2.570 106 T HA -0.303 3.921 4.350 -0.210 0.000 0.266 106 T C 2.660 177.454 174.700 0.157 0.000 1.071 106 T CA 2.503 64.657 62.100 0.090 0.000 1.172 106 T CB -0.525 68.368 68.868 0.041 0.000 0.864 106 T HN 0.981 nan 8.240 nan 0.000 0.421 107 C N 1.970 121.348 119.300 0.131 0.000 2.413 107 C HA -0.131 4.203 4.460 -0.210 0.000 0.276 107 C C 2.699 177.827 174.990 0.229 0.000 1.236 107 C CA 1.180 60.293 59.018 0.159 0.000 1.735 107 C CB -1.651 26.131 27.740 0.070 0.000 2.031 107 C HN 0.519 nan 8.230 nan 0.000 0.474 108 N N -0.051 118.763 118.700 0.191 0.000 2.094 108 N HA -0.167 4.447 4.740 -0.210 0.000 0.191 108 N C 1.499 177.191 175.510 0.302 0.000 1.023 108 N CA 1.792 55.001 53.050 0.266 0.000 0.857 108 N CB -0.891 37.773 38.487 0.296 0.000 1.013 108 N HN 0.710 nan 8.380 nan 0.000 0.426 109 F N 1.444 121.476 119.950 0.137 0.000 2.065 109 F HA -0.272 4.128 4.527 -0.211 0.000 0.298 109 F C 2.330 178.193 175.800 0.105 0.000 1.112 109 F CA 1.809 59.870 58.000 0.102 0.000 1.212 109 F CB -0.357 38.679 39.000 0.061 0.000 0.975 109 F HN -0.027 nan 8.300 nan 0.000 0.476 110 V N -2.118 118.039 119.914 0.405 0.000 2.407 110 V HA -0.275 3.719 4.120 -0.210 0.000 0.248 110 V C 1.893 178.046 176.094 0.098 0.000 1.055 110 V CA 2.222 64.672 62.300 0.250 0.000 1.049 110 V CB -1.215 30.705 31.823 0.162 0.000 0.662 110 V HN 0.471 nan 8.190 nan 0.000 0.455 111 H N 0.845 119.983 119.070 0.113 0.000 2.543 111 H HA 0.248 4.679 4.556 -0.208 0.000 0.269 111 H C 0.441 175.824 175.328 0.092 0.000 1.005 111 H CA 0.330 56.434 56.048 0.093 0.000 1.146 111 H CB 0.105 29.922 29.762 0.091 0.000 1.353 111 H HN 0.388 nan 8.280 nan 0.000 0.595 112 R N -0.376 120.202 120.500 0.132 0.000 3.627 112 R HA -0.204 4.010 4.340 -0.210 0.000 0.281 112 R C -0.465 175.893 176.300 0.097 0.000 1.140 112 R CA 0.250 56.355 56.100 0.008 0.000 0.761 112 R CB -3.016 27.259 30.300 -0.042 0.000 1.181 112 R HN 0.217 nan 8.270 nan 0.000 0.472 113 F N 3.679 123.655 119.950 0.043 0.000 2.519 113 F HA 0.132 4.533 4.527 -0.211 0.000 0.375 113 F C -1.029 174.781 175.800 0.018 0.000 1.084 113 F CA -2.135 55.885 58.000 0.033 0.000 1.147 113 F CB 0.681 39.703 39.000 0.036 0.000 1.088 113 F HN -0.072 nan 8.300 nan 0.000 0.555 114 P HA 0.005 nan 4.420 nan 0.000 0.249 114 P C -0.724 176.551 177.300 -0.041 0.000 1.686 114 P CA 0.177 63.193 63.100 -0.140 0.000 0.873 114 P CB -0.390 31.205 31.700 -0.175 0.000 1.828 115 T N -0.160 114.398 114.554 0.008 0.000 3.327 115 T HA 0.334 4.559 4.350 -0.210 0.000 0.373 115 T C -0.093 174.592 174.700 -0.025 0.000 1.589 115 T CA -0.277 61.819 62.100 -0.006 0.000 1.497 115 T CB 0.531 69.461 68.868 0.104 0.000 1.032 115 T HN -0.144 nan 8.240 nan 0.000 0.640 116 V N 1.366 121.241 119.914 -0.066 0.000 2.914 116 V HA 1.007 5.001 4.120 -0.210 0.000 0.314 116 V C -0.499 175.577 176.094 -0.029 0.000 1.084 116 V CA -0.869 61.448 62.300 0.027 0.000 0.963 116 V CB 2.039 33.950 31.823 0.146 0.000 1.025 116 V HN 0.827 nan 8.190 nan 0.000 0.432 117 A N 2.553 125.395 122.820 0.036 0.000 2.604 117 A HA 0.859 5.053 4.320 -0.210 0.000 0.295 117 A C -1.487 176.163 177.584 0.111 0.000 1.067 117 A CA -0.522 51.542 52.037 0.045 0.000 0.683 117 A CB 1.835 20.823 19.000 -0.020 0.000 1.281 117 A HN 0.750 nan 8.150 nan 0.000 0.407 118 V N 0.878 120.891 119.914 0.164 0.000 2.547 118 V HA 0.812 4.806 4.120 -0.210 0.000 0.299 118 V C 0.406 176.611 176.094 0.186 0.000 1.040 118 V CA -0.324 62.078 62.300 0.170 0.000 0.913 118 V CB 1.589 33.526 31.823 0.190 0.000 0.992 118 V HN 1.117 nan 8.190 nan 0.000 0.449 119 S N 4.927 120.733 115.700 0.176 0.000 2.707 119 S HA 0.696 5.040 4.470 -0.210 0.000 0.303 119 S C -1.059 173.675 174.600 0.223 0.000 1.132 119 S CA -0.518 57.797 58.200 0.192 0.000 1.046 119 S CB 0.595 63.893 63.200 0.162 0.000 1.004 119 S HN 0.569 nan 8.310 nan 0.000 0.483 120 I N 4.578 125.306 120.570 0.264 0.000 2.390 120 I HA 0.479 4.523 4.170 -0.210 0.000 0.283 120 I C 0.790 177.098 176.117 0.317 0.000 1.016 120 I CA -0.628 60.876 61.300 0.340 0.000 1.151 120 I CB 1.588 39.846 38.000 0.431 0.000 1.293 120 I HN 0.743 nan 8.210 nan 0.000 0.458 121 G N 5.079 114.000 108.800 0.202 0.000 2.434 121 G HA2 0.661 4.495 3.960 -0.210 0.000 0.330 121 G HA3 0.661 4.495 3.960 -0.210 0.000 0.330 121 G C -1.604 173.163 174.900 -0.220 0.000 1.155 121 G CA -0.351 44.756 45.100 0.012 0.000 0.917 121 G HN 0.405 nan 8.290 nan 0.000 0.493 122 F N 0.891 120.354 119.950 -0.812 0.000 2.574 122 F HA 0.674 5.075 4.527 -0.210 0.000 0.313 122 F C -0.198 175.071 175.800 -0.885 0.000 1.130 122 F CA -0.785 56.491 58.000 -1.208 0.000 0.936 122 F CB 2.017 39.593 39.000 -2.374 0.000 1.219 122 F HN 0.733 nan 8.300 nan 0.000 0.445 123 A N 4.729 126.724 122.820 -1.374 0.000 2.355 123 A HA 0.892 5.086 4.320 -0.210 0.000 0.324 123 A C -1.781 175.060 177.584 -1.237 0.000 1.117 123 A CA -0.663 50.783 52.037 -0.984 0.000 0.785 123 A CB 1.582 20.193 19.000 -0.647 0.000 1.254 123 A HN 0.753 nan 8.150 nan 0.000 0.453 124 V N 1.254 120.694 119.914 -0.791 0.000 2.841 124 V HA 0.635 4.629 4.120 -0.210 0.000 0.310 124 V C 0.070 175.929 176.094 -0.391 0.000 1.090 124 V CA -1.182 60.731 62.300 -0.645 0.000 0.930 124 V CB 1.556 33.020 31.823 -0.597 0.000 1.014 124 V HN 0.928 nan 8.190 nan 0.000 0.425 125 R N 2.160 122.469 120.500 -0.319 0.000 3.422 125 R HA -0.195 4.019 4.340 -0.210 0.000 0.267 125 R C 0.654 176.602 176.300 -0.586 0.000 1.074 125 R CA 1.046 56.971 56.100 -0.291 0.000 0.718 125 R CB -1.889 28.346 30.300 -0.109 0.000 1.157 125 R HN 1.111 nan 8.270 nan 0.000 0.440 126 Q N -1.142 118.266 119.800 -0.654 0.000 2.434 126 Q HA -0.260 3.954 4.340 -0.210 0.000 0.299 126 Q C -0.626 175.144 176.000 -0.383 0.000 1.286 126 Q CA 1.710 57.162 55.803 -0.584 0.000 0.872 126 Q CB -0.257 27.972 28.738 -0.848 0.000 1.193 126 Q HN 0.434 nan 8.270 nan 0.000 0.466 127 E N -0.402 119.595 120.200 -0.338 0.000 2.317 127 E HA 0.495 4.719 4.350 -0.210 0.000 0.270 127 E C -1.147 175.293 176.600 -0.266 0.000 0.885 127 E CA -0.687 55.567 56.400 -0.243 0.000 0.760 127 E CB 1.308 30.901 29.700 -0.179 0.000 1.227 127 E HN 0.268 nan 8.360 nan 0.000 0.434 128 L N 3.377 124.479 121.223 -0.202 0.000 2.315 128 L HA 0.239 4.453 4.340 -0.210 0.000 0.283 128 L C 1.042 177.814 176.870 -0.163 0.000 1.089 128 L CA -0.112 54.601 54.840 -0.211 0.000 0.833 128 L CB 0.864 42.834 42.059 -0.147 0.000 1.170 128 L HN 0.600 nan 8.230 nan 0.000 0.442 129 E N 3.784 123.854 120.200 -0.216 0.000 2.033 129 E HA 0.066 4.290 4.350 -0.210 0.000 0.194 129 E C -0.144 176.502 176.600 0.077 0.000 0.960 129 E CA 1.049 57.403 56.400 -0.076 0.000 0.842 129 E CB 0.202 29.857 29.700 -0.076 0.000 0.816 129 E HN 0.347 nan 8.360 nan 0.000 0.468 130 F N -1.857 118.134 119.950 0.069 0.000 2.639 130 F HA 0.863 5.264 4.527 -0.210 0.000 0.339 130 F C 0.147 176.042 175.800 0.158 0.000 1.071 130 F CA -0.977 57.099 58.000 0.128 0.000 0.994 130 F CB 1.284 40.423 39.000 0.232 0.000 1.341 130 F HN 0.015 nan 8.300 nan 0.000 0.498 131 G N -0.106 109.013 108.800 0.533 0.000 2.719 131 G HA2 0.595 4.429 3.960 -0.210 0.000 0.298 131 G HA3 0.595 4.429 3.960 -0.210 0.000 0.298 131 G C -2.487 172.714 174.900 0.500 0.000 1.411 131 G CA -0.992 44.352 45.100 0.406 0.000 0.991 131 G HN 0.757 nan 8.290 nan 0.000 0.509 132 V N 2.405 122.565 119.914 0.410 0.000 2.524 132 V HA 0.475 4.469 4.120 -0.210 0.000 0.297 132 V C -0.570 175.699 176.094 0.290 0.000 1.035 132 V CA -0.465 62.032 62.300 0.328 0.000 0.867 132 V CB 1.396 33.347 31.823 0.213 0.000 1.004 132 V HN 0.677 nan 8.190 nan 0.000 0.426 133 I N 5.246 126.010 120.570 0.324 0.000 2.439 133 I HA 0.391 4.435 4.170 -0.210 0.000 0.283 133 I C -1.300 175.084 176.117 0.445 0.000 1.023 133 I CA -0.734 60.760 61.300 0.323 0.000 1.100 133 I CB 1.727 39.867 38.000 0.233 0.000 1.238 133 I HN 0.536 nan 8.210 nan 0.000 0.445 134 Y N 6.164 126.594 120.300 0.215 0.000 2.341 134 Y HA 0.293 4.718 4.550 -0.210 0.000 0.340 134 Y C 0.220 176.262 175.900 0.237 0.000 0.997 134 Y CA -0.672 57.548 58.100 0.201 0.000 1.149 134 Y CB 0.393 38.933 38.460 0.133 0.000 1.171 134 Y HN 0.434 nan 8.280 nan 0.000 0.494 135 H N 6.495 125.462 119.070 -0.173 0.000 3.157 135 H HA 0.132 4.562 4.556 -0.209 0.000 0.260 135 H C 0.715 175.650 175.328 -0.655 0.000 1.232 135 H CA -0.404 55.491 56.048 -0.255 0.000 1.488 135 H CB -0.030 29.698 29.762 -0.055 0.000 1.548 135 H HN 0.971 nan 8.280 nan 0.000 0.487 136 C N 2.761 121.929 119.300 -0.219 0.000 2.398 136 C HA -0.179 4.155 4.460 -0.210 0.000 0.276 136 C C 2.618 177.514 174.990 -0.156 0.000 1.222 136 C CA 1.412 60.273 59.018 -0.261 0.000 1.746 136 C CB -0.913 26.848 27.740 0.034 0.000 2.039 136 C HN 0.781 nan 8.230 nan 0.000 0.470 137 T N 1.096 115.660 114.554 0.016 0.000 2.569 137 T HA -0.146 4.078 4.350 -0.210 0.000 0.263 137 T C 1.540 176.070 174.700 -0.283 0.000 1.074 137 T CA 1.519 63.562 62.100 -0.095 0.000 1.176 137 T CB -0.335 68.540 68.868 0.011 0.000 0.863 137 T HN 0.596 nan 8.240 nan 0.000 0.410 138 E N 1.065 120.874 120.200 -0.652 0.000 2.502 138 E HA 0.037 4.261 4.350 -0.210 0.000 0.194 138 E C 0.155 176.561 176.600 -0.323 0.000 1.062 138 E CA 0.103 56.188 56.400 -0.526 0.000 0.867 138 E CB -0.215 29.053 29.700 -0.719 0.000 0.888 138 E HN 0.623 nan 8.360 nan 0.000 0.510 139 E N 0.819 120.821 120.200 -0.329 0.000 2.320 139 E HA -0.222 4.002 4.350 -0.210 0.000 0.234 139 E C -0.707 175.874 176.600 -0.033 0.000 1.183 139 E CA 0.304 56.617 56.400 -0.145 0.000 0.713 139 E CB -1.225 28.489 29.700 0.023 0.000 1.226 139 E HN 0.280 nan 8.360 nan 0.000 0.382 140 R N 0.942 121.356 120.500 -0.143 0.000 2.275 140 R HA 0.353 4.567 4.340 -0.210 0.000 0.326 140 R C 0.028 176.316 176.300 -0.020 0.000 0.973 140 R CA -0.754 55.269 56.100 -0.129 0.000 0.854 140 R CB 1.143 31.274 30.300 -0.281 0.000 1.156 140 R HN 0.083 nan 8.270 nan 0.000 0.487 141 L N 4.722 126.034 121.223 0.147 0.000 2.485 141 L HA 0.142 4.356 4.340 -0.210 0.000 0.279 141 L C -0.737 176.143 176.870 0.016 0.000 1.124 141 L CA 0.120 55.080 54.840 0.200 0.000 0.888 141 L CB -0.009 42.123 42.059 0.123 0.000 1.217 141 L HN 0.561 nan 8.230 nan 0.000 0.464 142 Y N 2.430 122.877 120.300 0.245 0.000 2.341 142 Y HA 0.282 4.709 4.550 -0.205 0.000 0.340 142 Y C 0.893 176.939 175.900 0.243 0.000 0.997 142 Y CA -0.545 57.684 58.100 0.215 0.000 1.149 142 Y CB 1.481 40.041 38.460 0.167 0.000 1.171 142 Y HN 0.515 nan 8.280 nan 0.000 0.494 143 T N -0.078 114.726 114.554 0.416 0.000 2.924 143 T HA 0.911 5.135 4.350 -0.210 0.000 0.291 143 T C -0.158 174.780 174.700 0.396 0.000 1.045 143 T CA -1.108 61.259 62.100 0.446 0.000 1.015 143 T CB 2.086 71.264 68.868 0.517 0.000 1.103 143 T HN 0.857 nan 8.240 nan 0.000 0.496 144 G N 1.512 110.537 108.800 0.375 0.000 2.552 144 G HA2 0.540 4.374 3.960 -0.210 0.000 0.288 144 G HA3 0.540 4.374 3.960 -0.210 0.000 0.288 144 G C -1.035 173.995 174.900 0.217 0.000 1.358 144 G CA -1.004 44.247 45.100 0.251 0.000 1.305 144 G HN 0.668 nan 8.290 nan 0.000 0.602 145 R N 1.723 122.290 120.500 0.111 0.000 2.604 145 R HA 0.465 4.679 4.340 -0.210 0.000 0.287 145 R C 0.129 176.468 176.300 0.064 0.000 0.970 145 R CA -1.117 55.018 56.100 0.058 0.000 0.946 145 R CB 2.047 32.284 30.300 -0.105 0.000 1.127 145 R HN 0.646 nan 8.270 nan 0.000 0.473 146 R N 0.629 121.169 120.500 0.067 0.000 2.488 146 R HA -0.010 4.204 4.340 -0.210 0.000 0.317 146 R C 0.775 177.096 176.300 0.035 0.000 0.941 146 R CA 1.796 57.921 56.100 0.042 0.000 1.076 146 R CB -0.253 30.068 30.300 0.034 0.000 0.917 146 R HN 0.962 nan 8.270 nan 0.000 0.407 147 G N 3.951 112.768 108.800 0.027 0.000 2.184 147 G HA2 -0.344 3.490 3.960 -0.210 0.000 0.264 147 G HA3 -0.344 3.490 3.960 -0.210 0.000 0.264 147 G C 0.577 175.496 174.900 0.031 0.000 0.975 147 G CA 0.598 45.712 45.100 0.023 0.000 0.642 147 G HN 0.694 nan 8.290 nan 0.000 0.536 148 R N 0.002 120.529 120.500 0.044 0.000 2.577 148 R HA 0.495 4.710 4.340 -0.210 0.000 0.344 148 R C 1.224 177.614 176.300 0.149 0.000 1.037 148 R CA 0.405 56.550 56.100 0.075 0.000 1.102 148 R CB 0.669 30.993 30.300 0.041 0.000 1.313 148 R HN 1.455 nan 8.270 nan 0.000 0.561 149 G N 0.849 109.689 108.800 0.066 0.000 2.796 149 G HA2 -0.015 3.819 3.960 -0.210 0.000 0.571 149 G HA3 -0.015 3.819 3.960 -0.210 0.000 0.571 149 G C -0.980 173.876 174.900 -0.074 0.000 1.370 149 G CA -0.533 44.534 45.100 -0.056 0.000 0.856 149 G HN 0.358 nan 8.290 nan 0.000 0.538 150 A N -0.435 122.155 122.820 -0.384 0.000 2.393 150 A HA 0.936 5.130 4.320 -0.210 0.000 0.306 150 A C -0.943 176.340 177.584 -0.502 0.000 1.050 150 A CA -0.490 51.431 52.037 -0.192 0.000 0.724 150 A CB 1.167 20.146 19.000 -0.036 0.000 1.248 150 A HN 1.509 nan 8.150 nan 0.000 0.424 151 F N 0.448 120.476 119.950 0.129 0.000 2.565 151 F HA 0.592 4.994 4.527 -0.208 0.000 0.313 151 F C 0.059 175.929 175.800 0.117 0.000 1.091 151 F CA -0.837 57.228 58.000 0.108 0.000 0.915 151 F CB 2.048 41.095 39.000 0.079 0.000 1.208 151 F HN 0.630 nan 8.300 nan 0.000 0.453 152 C N 4.439 123.869 119.300 0.218 0.000 2.301 152 C HA 0.523 4.857 4.460 -0.210 0.000 0.323 152 C C -0.453 174.552 174.990 0.025 0.000 1.265 152 C CA -0.759 58.263 59.018 0.006 0.000 1.503 152 C CB -1.126 26.540 27.740 -0.122 0.000 2.195 152 C HN 0.833 nan 8.230 nan 0.000 0.477 153 N N 4.668 123.369 118.700 0.002 0.000 2.629 153 N HA -0.164 4.450 4.740 -0.210 0.000 0.278 153 N C 0.940 176.484 175.510 0.056 0.000 1.102 153 N CA 1.910 54.972 53.050 0.020 0.000 0.759 153 N CB -1.005 37.477 38.487 -0.009 0.000 0.911 153 N HN 1.673 nan 8.380 nan 0.000 0.553 154 G N 0.088 108.930 108.800 0.069 0.000 3.329 154 G HA2 -0.378 3.456 3.960 -0.210 0.000 0.220 154 G HA3 -0.378 3.456 3.960 -0.210 0.000 0.220 154 G C 0.018 175.016 174.900 0.164 0.000 1.358 154 G CA 0.798 45.930 45.100 0.053 0.000 0.856 154 G HN 0.851 nan 8.290 nan 0.000 0.551 155 Q N 0.831 120.757 119.800 0.209 0.000 2.227 155 Q HA 0.773 4.987 4.340 -0.210 0.000 0.245 155 Q C 0.201 176.412 176.000 0.352 0.000 0.926 155 Q CA -0.824 55.140 55.803 0.268 0.000 0.895 155 Q CB 1.495 30.316 28.738 0.138 0.000 1.230 155 Q HN 0.495 nan 8.270 nan 0.000 0.450 156 R N 1.213 121.859 120.500 0.244 0.000 2.594 156 R HA 0.337 4.551 4.340 -0.210 0.000 0.272 156 R C -1.006 175.201 176.300 -0.155 0.000 1.074 156 R CA 0.071 56.033 56.100 -0.230 0.000 1.105 156 R CB 0.333 30.484 30.300 -0.248 0.000 1.008 156 R HN 0.710 nan 8.270 nan 0.000 0.472 157 L N 2.839 123.911 121.223 -0.252 0.000 2.322 157 L HA 0.696 4.910 4.340 -0.210 0.000 0.269 157 L C -0.319 176.494 176.870 -0.095 0.000 1.012 157 L CA -1.047 53.740 54.840 -0.088 0.000 0.815 157 L CB 1.842 43.898 42.059 -0.004 0.000 1.295 157 L HN 0.655 nan 8.230 nan 0.000 0.438 158 R N 0.505 120.984 120.500 -0.036 0.000 2.563 158 R HA 0.482 4.696 4.340 -0.210 0.000 0.262 158 R C -0.855 175.443 176.300 -0.004 0.000 1.128 158 R CA -0.663 55.419 56.100 -0.030 0.000 0.969 158 R CB 1.253 31.533 30.300 -0.033 0.000 1.251 158 R HN 0.444 nan 8.270 nan 0.000 0.442 159 V N 1.450 121.363 119.914 -0.002 0.000 3.960 159 V HA 0.217 4.211 4.120 -0.210 0.000 0.274 159 V C 0.971 177.072 176.094 0.012 0.000 0.973 159 V CA 0.930 63.236 62.300 0.010 0.000 0.981 159 V CB 0.576 32.405 31.823 0.010 0.000 1.222 159 V HN 1.023 nan 8.190 nan 0.000 0.437 160 S N -1.626 114.085 115.700 0.017 0.000 2.506 160 S HA 0.387 4.732 4.470 -0.210 0.000 0.230 160 S C 1.756 176.366 174.600 0.016 0.000 1.066 160 S CA 0.999 59.210 58.200 0.019 0.000 0.940 160 S CB 0.190 63.406 63.200 0.025 0.000 0.818 160 S HN 2.657 nan 8.310 nan 0.000 0.518 161 G N 1.202 110.011 108.800 0.016 0.000 2.179 161 G HA2 -0.291 3.543 3.960 -0.210 0.000 0.260 161 G HA3 -0.291 3.543 3.960 -0.210 0.000 0.260 161 G C -0.089 174.820 174.900 0.015 0.000 0.977 161 G CA 0.339 45.446 45.100 0.013 0.000 0.641 161 G HN 0.802 nan 8.290 nan 0.000 0.533 162 E N 1.225 121.438 120.200 0.021 0.000 2.465 162 E HA 0.412 4.636 4.350 -0.210 0.000 0.260 162 E C 1.569 178.181 176.600 0.019 0.000 0.980 162 E CA 1.197 57.611 56.400 0.023 0.000 0.927 162 E CB 0.480 30.202 29.700 0.035 0.000 0.934 162 E HN 0.545 nan 8.360 nan 0.000 0.459 163 T N 0.268 114.830 114.554 0.013 0.000 2.975 163 T HA 0.113 4.337 4.350 -0.210 0.000 0.257 163 T C 0.067 174.770 174.700 0.005 0.000 1.003 163 T CA -0.190 61.915 62.100 0.009 0.000 0.932 163 T CB 0.127 68.997 68.868 0.004 0.000 1.087 163 T HN 0.364 nan 8.240 nan 0.000 0.512 164 D N 1.483 121.886 120.400 0.005 0.000 2.428 164 D HA 0.257 4.771 4.640 -0.210 0.000 0.221 164 D C 1.067 177.369 176.300 0.003 0.000 1.123 164 D CA -0.787 53.212 54.000 -0.002 0.000 0.869 164 D CB 1.150 41.943 40.800 -0.011 0.000 1.032 164 D HN 0.018 nan 8.370 nan 0.000 0.506 165 L N 3.943 125.167 121.223 0.001 0.000 2.129 165 L HA -0.206 4.008 4.340 -0.210 0.000 0.212 165 L C 2.121 178.996 176.870 0.008 0.000 1.087 165 L CA 2.263 57.107 54.840 0.007 0.000 0.757 165 L CB -0.557 41.498 42.059 -0.005 0.000 0.896 165 L HN 0.521 nan 8.230 nan 0.000 0.434 166 S N -1.745 113.947 115.700 -0.014 0.000 2.474 166 S HA -0.182 4.162 4.470 -0.210 0.000 0.235 166 S C 1.812 176.376 174.600 -0.060 0.000 0.997 166 S CA 1.110 59.289 58.200 -0.035 0.000 0.949 166 S CB -0.324 62.843 63.200 -0.055 0.000 0.766 166 S HN 0.484 nan 8.310 nan 0.000 0.517 167 K N 1.015 121.397 120.400 -0.030 0.000 2.440 167 K HA 0.533 4.727 4.320 -0.210 0.000 0.206 167 K C 0.021 176.717 176.600 0.159 0.000 1.025 167 K CA 0.174 56.443 56.287 -0.031 0.000 1.135 167 K CB 0.880 33.366 32.500 -0.024 0.000 0.856 167 K HN 0.482 nan 8.250 nan 0.000 0.502 168 A N 0.562 123.472 122.820 0.151 0.000 2.340 168 A HA 0.584 4.778 4.320 -0.210 0.000 0.331 168 A C -1.449 176.219 177.584 0.140 0.000 1.140 168 A CA -0.677 51.441 52.037 0.135 0.000 0.801 168 A CB 0.812 19.859 19.000 0.080 0.000 1.234 168 A HN 0.185 nan 8.150 nan 0.000 0.469 169 L N 3.047 124.321 121.223 0.084 0.000 2.277 169 L HA 0.575 4.789 4.340 -0.210 0.000 0.284 169 L C -0.814 176.105 176.870 0.081 0.000 1.028 169 L CA -0.109 54.760 54.840 0.048 0.000 0.835 169 L CB 0.968 43.020 42.059 -0.012 0.000 1.215 169 L HN 0.391 nan 8.230 nan 0.000 0.425 170 V N 5.963 125.934 119.914 0.096 0.000 2.483 170 V HA 0.499 4.493 4.120 -0.210 0.000 0.295 170 V C -0.131 176.049 176.094 0.142 0.000 1.035 170 V CA -0.691 61.688 62.300 0.133 0.000 0.896 170 V CB 1.652 33.559 31.823 0.140 0.000 0.986 170 V HN 0.503 nan 8.190 nan 0.000 0.447 171 L N 3.549 124.878 121.223 0.178 0.000 2.334 171 L HA 0.907 5.121 4.340 -0.210 0.000 0.272 171 L C 0.155 176.934 176.870 -0.152 0.000 1.020 171 L CA 0.479 55.428 54.840 0.182 0.000 0.812 171 L CB 1.921 44.225 42.059 0.408 0.000 1.264 171 L HN 0.934 nan 8.230 nan 0.000 0.439 172 T N 0.316 114.742 114.554 -0.214 0.000 2.700 172 T HA 0.582 4.806 4.350 -0.210 0.000 0.307 172 T C -1.875 172.747 174.700 -0.131 0.000 1.580 172 T CA -0.610 61.128 62.100 -0.604 0.000 0.992 172 T CB 1.302 69.499 68.868 -1.119 0.000 1.577 172 T HN 0.526 nan 8.240 nan 0.000 0.496 173 E N 0.594 120.745 120.200 -0.082 0.000 2.408 173 E HA 0.429 4.653 4.350 -0.210 0.000 0.275 173 E C 1.072 177.764 176.600 0.153 0.000 0.935 173 E CA -0.598 55.851 56.400 0.082 0.000 0.775 173 E CB 2.055 31.803 29.700 0.080 0.000 1.277 173 E HN 0.718 nan 8.360 nan 0.000 0.455 174 I N 0.347 120.899 120.570 -0.029 0.000 2.060 174 I HA 0.145 4.189 4.170 -0.210 0.000 0.233 174 I C 1.171 177.124 176.117 -0.273 0.000 1.054 174 I CA 1.039 62.045 61.300 -0.491 0.000 1.318 174 I CB -0.382 37.290 38.000 -0.547 0.000 1.054 174 I HN 0.652 nan 8.210 nan 0.000 0.395 175 G N -0.190 108.513 108.800 -0.161 0.000 2.375 175 G HA2 0.063 3.897 3.960 -0.210 0.000 0.663 175 G HA3 0.063 3.897 3.960 -0.210 0.000 0.663 175 G C -2.633 172.224 174.900 -0.072 0.000 1.391 175 G CA -0.412 44.637 45.100 -0.085 0.000 0.949 175 G HN 0.074 nan 8.290 nan 0.000 0.646 176 P HA 0.083 nan 4.420 nan 0.000 0.211 176 P C 0.516 177.810 177.300 -0.009 0.000 1.191 176 P CA 0.746 63.851 63.100 0.008 0.000 0.909 176 P CB -0.029 31.712 31.700 0.069 0.000 0.770 177 K N 0.815 121.219 120.400 0.006 0.000 2.543 177 K HA -0.071 4.123 4.320 -0.210 0.000 0.279 177 K C 0.379 176.959 176.600 -0.033 0.000 1.001 177 K CA 0.489 56.775 56.287 -0.003 0.000 1.088 177 K CB 0.195 32.700 32.500 0.007 0.000 0.863 177 K HN -0.061 nan 8.250 nan 0.000 0.488 178 R N 2.076 122.559 120.500 -0.029 0.000 2.652 178 R HA 0.044 4.258 4.340 -0.210 0.000 0.372 178 R C -0.840 175.442 176.300 -0.030 0.000 1.104 178 R CA -0.656 55.416 56.100 -0.046 0.000 1.072 178 R CB -0.799 29.474 30.300 -0.046 0.000 1.367 178 R HN 0.847 nan 8.270 nan 0.000 0.577 179 D N -1.337 119.052 120.400 -0.018 0.000 2.443 179 D HA 0.025 4.539 4.640 -0.210 0.000 0.239 179 D C -1.588 174.705 176.300 -0.011 0.000 1.136 179 D CA -1.189 52.805 54.000 -0.010 0.000 0.879 179 D CB 1.096 41.894 40.800 -0.004 0.000 1.195 179 D HN -0.122 nan 8.370 nan 0.000 0.443 180 P HA -0.102 nan 4.420 nan 0.000 0.225 180 P C 0.822 178.120 177.300 -0.003 0.000 1.148 180 P CA 1.418 64.515 63.100 -0.005 0.000 0.779 180 P CB 0.090 31.787 31.700 -0.004 0.000 0.780 181 A N -0.478 122.338 122.820 -0.006 0.000 1.935 181 A HA -0.086 4.109 4.320 -0.210 0.000 0.214 181 A C 2.175 179.753 177.584 -0.010 0.000 1.178 181 A CA 1.952 53.983 52.037 -0.011 0.000 0.640 181 A CB -1.658 17.334 19.000 -0.012 0.000 0.825 181 A HN 0.305 nan 8.150 nan 0.000 0.447 182 T N -2.309 112.244 114.554 -0.003 0.000 2.942 182 T HA 0.009 4.233 4.350 -0.210 0.000 0.265 182 T C 1.587 176.314 174.700 0.045 0.000 1.062 182 T CA 1.224 63.330 62.100 0.010 0.000 1.139 182 T CB -0.282 68.590 68.868 0.006 0.000 0.883 182 T HN 0.069 nan 8.240 nan 0.000 0.468 183 L N 0.487 121.726 121.223 0.026 0.000 2.109 183 L HA 0.258 4.472 4.340 -0.210 0.000 0.207 183 L C 2.654 179.591 176.870 0.111 0.000 1.086 183 L CA 1.322 56.194 54.840 0.053 0.000 0.760 183 L CB -0.776 41.281 42.059 -0.003 0.000 0.910 183 L HN 0.077 nan 8.230 nan 0.000 0.437 184 K N -0.203 120.227 120.400 0.050 0.000 2.025 184 K HA -0.086 4.108 4.320 -0.210 0.000 0.207 184 K C 1.986 178.599 176.600 0.020 0.000 1.049 184 K CA 0.917 57.223 56.287 0.032 0.000 0.933 184 K CB -0.910 31.590 32.500 0.000 0.000 0.714 184 K HN 0.101 nan 8.250 nan 0.000 0.438 185 L N 0.421 121.644 121.223 -0.000 0.000 1.976 185 L HA -0.273 3.941 4.340 -0.210 0.000 0.223 185 L C 2.120 178.992 176.870 0.004 0.000 1.081 185 L CA 2.185 56.994 54.840 -0.052 0.000 0.784 185 L CB -1.094 40.913 42.059 -0.087 0.000 0.896 185 L HN 0.209 nan 8.230 nan 0.000 0.438 186 F N 0.551 120.467 119.950 -0.056 0.000 2.045 186 F HA -0.354 4.062 4.527 -0.185 0.000 0.297 186 F C 2.366 178.171 175.800 0.008 0.000 1.114 186 F CA 2.552 60.545 58.000 -0.010 0.000 1.207 186 F CB -0.303 38.688 39.000 -0.015 0.000 0.964 186 F HN 0.156 nan 8.300 nan 0.000 0.486 187 L N -0.139 121.126 121.223 0.069 0.000 2.201 187 L HA -0.176 4.038 4.340 -0.210 0.000 0.212 187 L C 2.408 179.228 176.870 -0.085 0.000 1.105 187 L CA 1.159 55.980 54.840 -0.032 0.000 0.775 187 L CB -1.011 41.086 42.059 0.064 0.000 0.913 187 L HN 0.159 nan 8.230 nan 0.000 0.440 188 S N 0.093 115.748 115.700 -0.074 0.000 2.355 188 S HA -0.111 4.233 4.470 -0.210 0.000 0.222 188 S C 1.751 176.278 174.600 -0.122 0.000 1.031 188 S CA 1.228 59.370 58.200 -0.096 0.000 0.993 188 S CB -0.521 62.619 63.200 -0.101 0.000 0.859 188 S HN 0.454 nan 8.310 nan 0.000 0.453 189 N N 1.364 119.985 118.700 -0.132 0.000 2.244 189 N HA 0.094 4.708 4.740 -0.210 0.000 0.183 189 N C 1.677 177.094 175.510 -0.154 0.000 1.016 189 N CA 0.905 53.870 53.050 -0.141 0.000 0.866 189 N CB -0.367 38.112 38.487 -0.013 0.000 0.980 189 N HN 0.391 nan 8.380 nan 0.000 0.430 190 M N 0.698 120.211 119.600 -0.145 0.000 2.132 190 M HA -0.153 4.201 4.480 -0.210 0.000 0.263 190 M C 2.169 178.420 176.300 -0.080 0.000 1.065 190 M CA 1.297 56.524 55.300 -0.123 0.000 1.122 190 M CB -0.168 32.291 32.600 -0.236 0.000 1.365 190 M HN 0.029 nan 8.290 nan 0.000 0.411 191 E N 0.859 121.012 120.200 -0.078 0.000 2.058 191 E HA -0.208 4.017 4.350 -0.210 0.000 0.194 191 E C 1.821 178.410 176.600 -0.019 0.000 0.997 191 E CA 1.773 58.152 56.400 -0.036 0.000 0.801 191 E CB -0.135 29.522 29.700 -0.072 0.000 0.746 191 E HN 0.375 nan 8.360 nan 0.000 0.450 192 R N -0.053 120.403 120.500 -0.074 0.000 2.091 192 R HA -0.121 4.093 4.340 -0.210 0.000 0.238 192 R C 2.338 178.601 176.300 -0.061 0.000 1.136 192 R CA 1.382 57.440 56.100 -0.070 0.000 0.959 192 R CB -0.578 29.651 30.300 -0.119 0.000 0.856 192 R HN 0.276 nan 8.270 nan 0.000 0.437 193 L N 0.520 121.676 121.223 -0.112 0.000 2.093 193 L HA -0.098 4.116 4.340 -0.210 0.000 0.208 193 L C 2.242 179.095 176.870 -0.027 0.000 1.085 193 L CA 1.186 55.964 54.840 -0.104 0.000 0.755 193 L CB -0.684 41.286 42.059 -0.149 0.000 0.904 193 L HN 0.191 nan 8.230 nan 0.000 0.435 194 L N -1.290 119.933 121.223 0.001 0.000 2.131 194 L HA -0.122 4.092 4.340 -0.210 0.000 0.206 194 L C 2.297 179.187 176.870 0.034 0.000 1.087 194 L CA 1.484 56.338 54.840 0.025 0.000 0.767 194 L CB -1.039 41.043 42.059 0.038 0.000 0.917 194 L HN 0.267 nan 8.230 nan 0.000 0.441 195 H N -1.188 117.856 119.070 -0.042 0.000 2.547 195 H HA 0.166 4.589 4.556 -0.222 0.000 0.272 195 H C 1.955 177.259 175.328 -0.040 0.000 0.989 195 H CA 0.786 56.812 56.048 -0.038 0.000 1.214 195 H CB 0.320 30.058 29.762 -0.041 0.000 1.389 195 H HN 0.283 nan 8.280 nan 0.000 0.577 196 A N 0.190 123.030 122.820 0.034 0.000 2.168 196 A HA -0.006 4.188 4.320 -0.210 0.000 0.215 196 A C 0.522 178.089 177.584 -0.027 0.000 1.152 196 A CA 0.531 52.564 52.037 -0.007 0.000 0.716 196 A CB 0.115 19.097 19.000 -0.030 0.000 0.794 196 A HN 0.266 nan 8.150 nan 0.000 0.465 197 K N -2.534 117.843 120.400 -0.038 0.000 3.294 197 K HA -0.123 4.072 4.320 -0.210 0.000 0.277 197 K C 0.078 176.666 176.600 -0.020 0.000 1.235 197 K CA 0.805 57.062 56.287 -0.050 0.000 0.818 197 K CB -2.916 29.547 32.500 -0.061 0.000 1.371 197 K HN 0.966 nan 8.250 nan 0.000 0.520 198 A N 0.047 122.869 122.820 0.004 0.000 2.477 198 A HA 0.187 4.381 4.320 -0.210 0.000 0.246 198 A C 1.498 179.138 177.584 0.093 0.000 1.078 198 A CA 0.627 52.690 52.037 0.043 0.000 0.770 198 A CB 0.064 19.090 19.000 0.043 0.000 1.011 198 A HN 0.465 nan 8.150 nan 0.000 0.494 199 H N 1.893 120.963 119.070 0.000 0.000 2.265 199 H HA -0.054 4.371 4.556 -0.218 0.000 0.293 199 H C 1.050 176.383 175.328 0.009 0.000 1.089 199 H CA 1.290 57.340 56.048 0.003 0.000 1.244 199 H CB 0.259 30.026 29.762 0.008 0.000 1.355 199 H HN 0.806 nan 8.280 nan 0.000 0.485 200 G N -0.825 108.049 108.800 0.123 0.000 2.720 200 G HA2 0.416 4.250 3.960 -0.210 0.000 0.295 200 G HA3 0.416 4.250 3.960 -0.210 0.000 0.295 200 G C -2.014 172.912 174.900 0.043 0.000 1.437 200 G CA -0.175 44.948 45.100 0.038 0.000 0.886 200 G HN 0.308 nan 8.290 nan 0.000 0.509 201 V N 1.136 121.076 119.914 0.044 0.000 2.769 201 V HA 0.928 4.923 4.120 -0.210 0.000 0.312 201 V C -0.984 175.144 176.094 0.057 0.000 1.058 201 V CA -1.022 61.312 62.300 0.057 0.000 0.952 201 V CB 1.848 33.703 31.823 0.054 0.000 1.019 201 V HN 0.763 nan 8.190 nan 0.000 0.445 202 R N 4.265 124.809 120.500 0.074 0.000 2.533 202 R HA 0.580 4.794 4.340 -0.210 0.000 0.288 202 R C -1.474 174.886 176.300 0.100 0.000 1.039 202 R CA -0.498 55.656 56.100 0.089 0.000 0.909 202 R CB 1.673 32.037 30.300 0.108 0.000 1.195 202 R HN 0.704 nan 8.270 nan 0.000 0.438 203 V N 3.942 123.914 119.914 0.097 0.000 2.483 203 V HA 0.504 4.498 4.120 -0.210 0.000 0.297 203 V C 0.400 176.546 176.094 0.087 0.000 1.027 203 V CA -0.512 61.847 62.300 0.098 0.000 0.855 203 V CB 1.365 33.253 31.823 0.109 0.000 0.995 203 V HN 0.878 nan 8.190 nan 0.000 0.424 204 I N 3.178 123.811 120.570 0.105 0.000 4.240 204 I HA 0.666 4.710 4.170 -0.210 0.000 0.331 204 I C 1.187 177.378 176.117 0.123 0.000 1.381 204 I CA 0.230 61.621 61.300 0.152 0.000 1.136 204 I CB 0.670 38.782 38.000 0.186 0.000 1.137 204 I HN 1.091 nan 8.210 nan 0.000 0.411 205 G N 1.861 110.692 108.800 0.052 0.000 2.149 205 G HA2 -0.245 3.589 3.960 -0.210 0.000 0.235 205 G HA3 -0.245 3.589 3.960 -0.210 0.000 0.235 205 G C 0.082 175.015 174.900 0.055 0.000 1.018 205 G CA 0.329 45.448 45.100 0.031 0.000 0.728 205 G HN 0.689 nan 8.290 nan 0.000 0.508 206 S N -0.840 114.883 115.700 0.039 0.000 2.599 206 S HA 0.596 4.940 4.470 -0.210 0.000 0.269 206 S C 1.174 175.751 174.600 -0.039 0.000 1.135 206 S CA 0.774 58.972 58.200 -0.002 0.000 1.027 206 S CB 0.708 63.878 63.200 -0.051 0.000 1.129 206 S HN 1.204 nan 8.310 nan 0.000 0.458 207 S N 2.954 118.637 115.700 -0.028 0.000 2.395 207 S HA -0.106 4.238 4.470 -0.210 0.000 0.225 207 S C 2.159 176.607 174.600 -0.254 0.000 1.027 207 S CA 1.510 59.639 58.200 -0.119 0.000 0.965 207 S CB -1.209 61.975 63.200 -0.026 0.000 0.812 207 S HN 0.953 nan 8.310 nan 0.000 0.482 208 T N 2.705 117.169 114.554 -0.150 0.000 2.635 208 T HA -0.068 4.156 4.350 -0.210 0.000 0.267 208 T C 1.835 176.379 174.700 -0.260 0.000 1.040 208 T CA 1.529 63.534 62.100 -0.159 0.000 1.156 208 T CB -1.038 67.796 68.868 -0.057 0.000 0.863 208 T HN 0.365 nan 8.240 nan 0.000 0.430 209 L N 1.154 122.211 121.223 -0.277 0.000 2.156 209 L HA 0.118 4.332 4.340 -0.210 0.000 0.208 209 L C 3.394 179.953 176.870 -0.518 0.000 1.095 209 L CA 0.925 55.515 54.840 -0.417 0.000 0.770 209 L CB -0.969 40.836 42.059 -0.424 0.000 0.914 209 L HN 0.385 nan 8.230 nan 0.000 0.439 210 A N 0.661 123.259 122.820 -0.371 0.000 1.917 210 A HA -0.198 3.996 4.320 -0.210 0.000 0.219 210 A C 2.258 179.658 177.584 -0.306 0.000 1.182 210 A CA 1.713 53.587 52.037 -0.272 0.000 0.633 210 A CB -0.673 18.242 19.000 -0.142 0.000 0.819 210 A HN 0.390 nan 8.150 nan 0.000 0.448 211 L N -1.338 119.616 121.223 -0.449 0.000 2.131 211 L HA -0.144 4.070 4.340 -0.210 0.000 0.206 211 L C 2.596 179.308 176.870 -0.265 0.000 1.087 211 L CA 0.743 55.353 54.840 -0.382 0.000 0.767 211 L CB -0.518 41.286 42.059 -0.424 0.000 0.917 211 L HN 0.460 nan 8.230 nan 0.000 0.441 212 C N -0.923 118.148 119.300 -0.381 0.000 2.425 212 C HA -0.157 4.177 4.460 -0.210 0.000 0.277 212 C C 2.749 177.592 174.990 -0.244 0.000 1.280 212 C CA 0.300 59.005 59.018 -0.521 0.000 1.744 212 C CB -1.131 25.863 27.740 -1.243 0.000 1.989 212 C HN 0.508 nan 8.230 nan 0.000 0.491 213 H N 0.224 119.173 119.070 -0.203 0.000 2.319 213 H HA -0.112 4.315 4.556 -0.214 0.000 0.297 213 H C 2.227 177.533 175.328 -0.037 0.000 1.097 213 H CA 1.263 57.276 56.048 -0.060 0.000 1.285 213 H CB -0.921 28.829 29.762 -0.020 0.000 1.368 213 H HN 0.246 nan 8.280 nan 0.000 0.495 214 L N 0.584 121.855 121.223 0.079 0.000 1.963 214 L HA -0.243 3.971 4.340 -0.210 0.000 0.220 214 L C 2.432 179.317 176.870 0.025 0.000 1.076 214 L CA 2.149 57.014 54.840 0.042 0.000 0.772 214 L CB -1.343 40.720 42.059 0.007 0.000 0.892 214 L HN 0.311 nan 8.230 nan 0.000 0.435 215 A N -0.838 121.977 122.820 -0.008 0.000 1.986 215 A HA -0.234 3.960 4.320 -0.210 0.000 0.220 215 A C 2.396 180.000 177.584 0.034 0.000 1.171 215 A CA 2.286 54.325 52.037 0.003 0.000 0.640 215 A CB -0.675 18.318 19.000 -0.012 0.000 0.811 215 A HN 0.706 nan 8.150 nan 0.000 0.451 216 S N -2.718 113.023 115.700 0.067 0.000 2.524 216 S HA 0.388 4.732 4.470 -0.210 0.000 0.216 216 S C 1.421 176.056 174.600 0.059 0.000 0.987 216 S CA 1.144 59.401 58.200 0.095 0.000 0.909 216 S CB 0.100 63.409 63.200 0.181 0.000 0.781 216 S HN 1.904 nan 8.310 nan 0.000 0.521 217 G N 0.466 109.293 108.800 0.046 0.000 2.218 217 G HA2 -0.189 3.645 3.960 -0.210 0.000 0.216 217 G HA3 -0.189 3.645 3.960 -0.210 0.000 0.216 217 G C 1.071 175.982 174.900 0.019 0.000 0.994 217 G CA 0.075 45.193 45.100 0.030 0.000 0.637 217 G HN 1.217 nan 8.290 nan 0.000 0.505 218 A N -0.141 122.684 122.820 0.010 0.000 2.125 218 A HA 0.645 4.839 4.320 -0.210 0.000 0.219 218 A C 1.488 179.046 177.584 -0.042 0.000 1.156 218 A CA 2.345 54.346 52.037 -0.060 0.000 0.671 218 A CB -0.274 18.612 19.000 -0.191 0.000 0.794 218 A HN 2.259 nan 8.150 nan 0.000 0.459 219 A N -1.609 121.226 122.820 0.024 0.000 2.569 219 A HA 0.608 4.802 4.320 -0.210 0.000 0.290 219 A C -0.800 176.821 177.584 0.062 0.000 1.136 219 A CA -0.174 51.893 52.037 0.051 0.000 0.710 219 A CB 0.678 19.738 19.000 0.099 0.000 1.303 219 A HN 0.054 nan 8.150 nan 0.000 0.413 220 D N -0.265 120.178 120.400 0.073 0.000 2.500 220 D HA 0.481 4.995 4.640 -0.210 0.000 0.217 220 D C 0.099 176.448 176.300 0.081 0.000 1.159 220 D CA 1.164 55.204 54.000 0.067 0.000 0.828 220 D CB 1.189 42.026 40.800 0.061 0.000 1.039 220 D HN 1.005 nan 8.370 nan 0.000 0.512 221 A N 0.401 123.289 122.820 0.114 0.000 2.581 221 A HA 0.527 4.721 4.320 -0.210 0.000 0.294 221 A C -2.290 175.431 177.584 0.229 0.000 1.035 221 A CA -0.794 51.327 52.037 0.140 0.000 0.684 221 A CB 1.205 20.268 19.000 0.105 0.000 1.282 221 A HN 0.065 nan 8.150 nan 0.000 0.417 222 Y N 0.831 121.185 120.300 0.090 0.000 2.513 222 Y HA 0.699 5.137 4.550 -0.187 0.000 0.340 222 Y C -1.251 174.744 175.900 0.158 0.000 1.055 222 Y CA -0.684 57.472 58.100 0.092 0.000 1.020 222 Y CB 1.860 40.331 38.460 0.018 0.000 1.301 222 Y HN 1.401 nan 8.280 nan 0.000 0.453 223 Y N 2.513 122.356 120.300 -0.761 0.000 2.625 223 Y HA 0.768 5.315 4.550 -0.005 0.000 0.338 223 Y C -1.723 173.771 175.900 -0.677 0.000 1.123 223 Y CA -1.035 56.751 58.100 -0.523 0.000 1.046 223 Y CB 1.802 40.125 38.460 -0.229 0.000 1.299 223 Y HN 0.792 nan 8.280 nan 0.000 0.464 224 Q N 1.694 121.267 119.800 -0.377 0.000 2.776 224 Q HA 0.418 4.632 4.340 -0.210 0.000 0.248 224 Q C -2.655 173.244 176.000 -0.170 0.000 0.990 224 Q CA -0.518 55.125 55.803 -0.266 0.000 0.953 224 Q CB 1.314 29.893 28.738 -0.265 0.000 1.801 224 Q HN 0.716 nan 8.270 nan 0.000 0.448 225 F N 1.193 121.124 119.950 -0.031 0.000 2.469 225 F HA 0.693 5.074 4.527 -0.244 0.000 0.332 225 F C 1.090 176.855 175.800 -0.058 0.000 1.103 225 F CA 0.318 58.306 58.000 -0.019 0.000 0.979 225 F CB 2.428 41.438 39.000 0.018 0.000 1.137 225 F HN 0.798 nan 8.300 nan 0.000 0.463 226 G N 2.803 111.632 108.800 0.047 0.000 2.212 226 G HA2 -0.209 3.625 3.960 -0.210 0.000 0.255 226 G HA3 -0.209 3.625 3.960 -0.210 0.000 0.255 226 G C -0.726 174.031 174.900 -0.238 0.000 1.062 226 G CA 0.048 45.109 45.100 -0.066 0.000 0.815 226 G HN 0.890 nan 8.290 nan 0.000 0.497 227 L N -1.297 119.762 121.223 -0.272 0.000 2.341 227 L HA 0.899 5.113 4.340 -0.210 0.000 0.278 227 L C 0.360 176.941 176.870 -0.482 0.000 1.005 227 L CA -1.467 53.142 54.840 -0.385 0.000 0.818 227 L CB 0.846 42.806 42.059 -0.166 0.000 1.259 227 L HN 0.192 nan 8.230 nan 0.000 0.418 228 H N 1.640 120.477 119.070 -0.388 0.000 2.745 228 H HA 0.106 4.538 4.556 -0.207 0.000 0.373 228 H C 1.265 176.118 175.328 -0.791 0.000 1.226 228 H CA 0.050 55.625 56.048 -0.789 0.000 1.435 228 H CB 0.672 29.538 29.762 -1.493 0.000 1.461 228 H HN 0.901 nan 8.280 nan 0.000 0.616 229 c N -0.048 118.153 118.600 -0.665 0.000 2.514 229 c HA 0.016 4.460 4.570 -0.210 0.000 0.271 229 c C 1.898 175.886 174.090 -0.170 0.000 1.399 229 c CA -0.380 55.760 56.329 -0.316 0.000 1.765 229 c CB -1.578 40.826 42.510 -0.177 0.000 1.893 229 c HN 1.008 nan 8.230 nan 0.000 0.531 230 W N 1.375 122.721 121.300 0.076 0.000 2.465 230 W HA 0.182 4.719 4.660 -0.204 0.000 0.268 230 W C 1.331 177.883 176.519 0.056 0.000 1.242 230 W CA 0.844 58.226 57.345 0.062 0.000 1.248 230 W CB -0.977 28.522 29.460 0.065 0.000 1.118 230 W HN 0.139 nan 8.180 nan 0.000 0.587 231 D N 0.502 120.923 120.400 0.034 0.000 2.355 231 D HA -0.023 4.492 4.640 -0.210 0.000 0.218 231 D C 1.748 178.036 176.300 -0.021 0.000 1.004 231 D CA 0.593 54.625 54.000 0.053 0.000 0.880 231 D CB 0.271 41.085 40.800 0.023 0.000 0.911 231 D HN 0.163 nan 8.370 nan 0.000 0.528 232 L N 0.076 121.273 121.223 -0.043 0.000 2.526 232 L HA 0.338 4.552 4.340 -0.210 0.000 0.210 232 L C 2.037 178.882 176.870 -0.041 0.000 1.048 232 L CA 0.614 55.415 54.840 -0.064 0.000 0.852 232 L CB -0.852 41.153 42.059 -0.090 0.000 1.128 232 L HN -0.122 nan 8.230 nan 0.000 0.482 233 A N 0.215 123.025 122.820 -0.017 0.000 1.841 233 A HA -0.183 4.011 4.320 -0.210 0.000 0.216 233 A C 2.417 179.995 177.584 -0.011 0.000 1.199 233 A CA 2.511 54.533 52.037 -0.026 0.000 0.621 233 A CB -1.297 17.692 19.000 -0.018 0.000 0.835 233 A HN 0.460 nan 8.150 nan 0.000 0.445 234 A N -0.373 122.467 122.820 0.034 0.000 1.892 234 A HA 0.061 4.255 4.320 -0.210 0.000 0.218 234 A C 2.548 180.161 177.584 0.049 0.000 1.188 234 A CA 2.726 54.806 52.037 0.072 0.000 0.631 234 A CB -1.229 17.849 19.000 0.129 0.000 0.822 234 A HN 1.294 nan 8.150 nan 0.000 0.447 235 A N -1.193 121.629 122.820 0.003 0.000 1.978 235 A HA -0.077 4.117 4.320 -0.210 0.000 0.220 235 A C 2.282 179.843 177.584 -0.039 0.000 1.170 235 A CA 2.331 54.341 52.037 -0.046 0.000 0.636 235 A CB -1.187 17.742 19.000 -0.118 0.000 0.810 235 A HN 0.483 nan 8.150 nan 0.000 0.448 236 T N -0.216 114.318 114.554 -0.033 0.000 2.668 236 T HA -0.117 4.107 4.350 -0.210 0.000 0.262 236 T C 1.908 176.600 174.700 -0.014 0.000 1.045 236 T CA 1.589 63.670 62.100 -0.033 0.000 1.152 236 T CB -0.643 68.201 68.868 -0.041 0.000 0.864 236 T HN 0.168 nan 8.240 nan 0.000 0.419 237 V N 1.565 121.479 119.914 -0.000 0.000 2.278 237 V HA -0.223 3.771 4.120 -0.210 0.000 0.251 237 V C 2.389 178.506 176.094 0.039 0.000 1.062 237 V CA 1.660 63.973 62.300 0.021 0.000 1.038 237 V CB -0.807 31.045 31.823 0.048 0.000 0.646 237 V HN 0.436 nan 8.190 nan 0.000 0.447 238 I N -0.427 120.176 120.570 0.056 0.000 2.113 238 I HA -0.259 3.785 4.170 -0.210 0.000 0.238 238 I C 2.320 178.449 176.117 0.019 0.000 1.070 238 I CA 1.965 63.303 61.300 0.062 0.000 1.332 238 I CB -0.384 37.663 38.000 0.078 0.000 1.044 238 I HN 0.200 nan 8.210 nan 0.000 0.402 239 I N 0.115 120.681 120.570 -0.007 0.000 2.151 239 I HA -0.352 3.692 4.170 -0.210 0.000 0.243 239 I C 2.766 178.878 176.117 -0.009 0.000 1.080 239 I CA 1.564 62.854 61.300 -0.016 0.000 1.339 239 I CB -0.632 37.349 38.000 -0.031 0.000 1.039 239 I HN 0.219 nan 8.210 nan 0.000 0.409 240 R N 0.630 121.126 120.500 -0.008 0.000 2.082 240 R HA -0.173 4.041 4.340 -0.210 0.000 0.234 240 R C 2.317 178.611 176.300 -0.009 0.000 1.136 240 R CA 1.451 57.546 56.100 -0.008 0.000 0.935 240 R CB -0.236 30.058 30.300 -0.009 0.000 0.842 240 R HN 0.277 nan 8.270 nan 0.000 0.430 241 E N 0.134 120.332 120.200 -0.004 0.000 2.209 241 E HA -0.163 4.061 4.350 -0.210 0.000 0.196 241 E C 1.536 178.111 176.600 -0.042 0.000 0.993 241 E CA 1.227 57.619 56.400 -0.014 0.000 0.819 241 E CB -0.102 29.599 29.700 0.003 0.000 0.745 241 E HN 0.367 nan 8.360 nan 0.000 0.477 242 A N -0.475 122.324 122.820 -0.034 0.000 2.238 242 A HA 0.281 4.475 4.320 -0.210 0.000 0.208 242 A C 1.626 179.192 177.584 -0.030 0.000 1.177 242 A CA 1.094 53.105 52.037 -0.044 0.000 0.804 242 A CB -0.036 18.951 19.000 -0.022 0.000 0.823 242 A HN 0.268 nan 8.150 nan 0.000 0.482 243 G N -2.429 106.358 108.800 -0.022 0.000 2.163 243 G HA2 0.002 3.836 3.960 -0.210 0.000 0.213 243 G HA3 0.002 3.836 3.960 -0.210 0.000 0.213 243 G C 0.691 175.587 174.900 -0.007 0.000 0.991 243 G CA 0.193 45.284 45.100 -0.015 0.000 0.653 243 G HN 1.261 nan 8.290 nan 0.000 0.518 244 G N -0.855 107.942 108.800 -0.005 0.000 2.531 244 G HA2 0.709 4.543 3.960 -0.210 0.000 0.281 244 G HA3 0.709 4.543 3.960 -0.210 0.000 0.281 244 G C -0.434 174.466 174.900 0.000 0.000 1.382 244 G CA -0.574 44.527 45.100 0.002 0.000 1.045 244 G HN 0.476 nan 8.290 nan 0.000 0.533 245 I N -0.557 120.017 120.570 0.005 0.000 2.769 245 I HA 0.449 4.493 4.170 -0.210 0.000 0.298 245 I C -0.796 175.324 176.117 0.006 0.000 1.128 245 I CA -0.959 60.343 61.300 0.002 0.000 1.031 245 I CB 1.625 39.627 38.000 0.003 0.000 1.235 245 I HN 0.125 nan 8.210 nan 0.000 0.423 246 V N 6.090 126.003 119.914 -0.003 0.000 2.524 246 V HA 0.562 4.556 4.120 -0.210 0.000 0.297 246 V C -0.085 176.001 176.094 -0.014 0.000 1.035 246 V CA -0.473 61.825 62.300 -0.004 0.000 0.867 246 V CB 2.193 34.007 31.823 -0.015 0.000 1.004 246 V HN 0.657 nan 8.190 nan 0.000 0.426 247 I N 0.127 120.689 120.570 -0.013 0.000 3.239 247 I HA 0.735 4.779 4.170 -0.210 0.000 0.314 247 I C -0.389 175.703 176.117 -0.043 0.000 1.126 247 I CA -0.961 60.323 61.300 -0.026 0.000 0.973 247 I CB 2.218 40.206 38.000 -0.019 0.000 1.252 247 I HN 0.545 nan 8.210 nan 0.000 0.463 248 D N 1.153 121.523 120.400 -0.050 0.000 2.400 248 D HA 0.035 4.549 4.640 -0.210 0.000 0.238 248 D C 1.145 177.395 176.300 -0.082 0.000 1.157 248 D CA 0.392 54.349 54.000 -0.072 0.000 0.889 248 D CB 1.461 42.228 40.800 -0.054 0.000 1.199 248 D HN 0.693 nan 8.370 nan 0.000 0.436 249 T N 0.577 115.044 114.554 -0.146 0.000 2.803 249 T HA -0.202 4.023 4.350 -0.210 0.000 0.269 249 T C 1.836 176.518 174.700 -0.031 0.000 1.052 249 T CA 1.997 64.004 62.100 -0.154 0.000 1.136 249 T CB -0.461 68.158 68.868 -0.414 0.000 0.864 249 T HN 0.503 nan 8.240 nan 0.000 0.467 250 S N -0.559 115.133 115.700 -0.014 0.000 2.515 250 S HA 0.246 4.591 4.470 -0.210 0.000 0.231 250 S C 1.903 176.502 174.600 -0.001 0.000 0.987 250 S CA 1.162 59.370 58.200 0.012 0.000 0.936 250 S CB -0.386 62.822 63.200 0.013 0.000 0.766 250 S HN 0.917 nan 8.310 nan 0.000 0.528 251 G N 0.220 109.012 108.800 -0.013 0.000 2.232 251 G HA2 -0.101 3.733 3.960 -0.210 0.000 0.226 251 G HA3 -0.101 3.733 3.960 -0.210 0.000 0.226 251 G C 0.530 175.421 174.900 -0.014 0.000 0.996 251 G CA -0.043 45.050 45.100 -0.013 0.000 0.626 251 G HN 1.046 nan 8.290 nan 0.000 0.509 252 G N 0.741 109.532 108.800 -0.015 0.000 2.570 252 G HA2 0.554 4.389 3.960 -0.210 0.000 0.276 252 G HA3 0.554 4.389 3.960 -0.210 0.000 0.276 252 G C -1.955 172.932 174.900 -0.021 0.000 1.346 252 G CA -0.288 44.803 45.100 -0.015 0.000 1.034 252 G HN 0.315 nan 8.290 nan 0.000 0.512 253 P HA 0.171 nan 4.420 nan 0.000 0.272 253 P C 0.025 177.305 177.300 -0.033 0.000 1.230 253 P CA -0.584 62.501 63.100 -0.025 0.000 0.788 253 P CB 0.615 32.301 31.700 -0.023 0.000 0.949 254 L N 2.189 123.389 121.223 -0.038 0.000 2.485 254 L HA 0.165 4.379 4.340 -0.210 0.000 0.275 254 L C 0.050 176.890 176.870 -0.050 0.000 1.207 254 L CA 0.860 55.671 54.840 -0.048 0.000 0.855 254 L CB -0.123 41.906 42.059 -0.050 0.000 1.114 254 L HN 0.298 nan 8.230 nan 0.000 0.485 255 D N 3.665 124.031 120.400 -0.057 0.000 2.421 255 D HA 0.145 4.659 4.640 -0.210 0.000 0.254 255 D C 0.582 176.843 176.300 -0.064 0.000 1.238 255 D CA -0.529 53.439 54.000 -0.053 0.000 0.919 255 D CB 1.028 41.803 40.800 -0.043 0.000 1.152 255 D HN 0.445 nan 8.370 nan 0.000 0.552 256 L N 3.141 124.324 121.223 -0.066 0.000 2.137 256 L HA -0.052 4.162 4.340 -0.210 0.000 0.213 256 L C 1.947 178.770 176.870 -0.079 0.000 1.085 256 L CA 1.725 56.519 54.840 -0.077 0.000 0.760 256 L CB -0.395 41.621 42.059 -0.071 0.000 0.893 256 L HN 0.679 nan 8.230 nan 0.000 0.434 257 M N -2.399 117.167 119.600 -0.057 0.000 2.556 257 M HA 0.048 4.402 4.480 -0.210 0.000 0.245 257 M C 1.839 178.108 176.300 -0.052 0.000 1.128 257 M CA 0.607 55.879 55.300 -0.047 0.000 1.069 257 M CB 0.026 32.612 32.600 -0.023 0.000 1.469 257 M HN 0.259 nan 8.290 nan 0.000 0.494 258 A N -1.114 121.669 122.820 -0.061 0.000 2.119 258 A HA -0.050 4.144 4.320 -0.210 0.000 0.216 258 A C 1.401 178.934 177.584 -0.084 0.000 1.152 258 A CA 0.485 52.486 52.037 -0.060 0.000 0.708 258 A CB -0.678 18.284 19.000 -0.063 0.000 0.805 258 A HN 0.661 nan 8.150 nan 0.000 0.460 259 C N -0.785 118.445 119.300 -0.117 0.000 4.356 259 C HA -0.130 4.204 4.460 -0.210 0.000 0.296 259 C C 0.804 175.693 174.990 -0.168 0.000 1.424 259 C CA 1.129 60.052 59.018 -0.158 0.000 2.000 259 C CB -2.740 24.912 27.740 -0.147 0.000 1.262 259 C HN 0.859 nan 8.230 nan 0.000 0.789 260 R N -1.346 119.042 120.500 -0.187 0.000 2.795 260 R HA 0.913 5.127 4.340 -0.210 0.000 0.268 260 R C -1.381 174.789 176.300 -0.217 0.000 1.041 260 R CA -0.675 55.254 56.100 -0.286 0.000 0.927 260 R CB 1.948 31.950 30.300 -0.496 0.000 1.235 260 R HN 0.408 nan 8.270 nan 0.000 0.463 261 V N 0.122 119.895 119.914 -0.234 0.000 3.167 261 V HA 0.507 4.501 4.120 -0.210 0.000 0.293 261 V C -1.847 174.209 176.094 -0.064 0.000 1.379 261 V CA -0.643 61.602 62.300 -0.093 0.000 1.019 261 V CB 2.633 34.474 31.823 0.031 0.000 1.115 261 V HN 0.598 nan 8.190 nan 0.000 0.442 262 V N 4.837 124.745 119.914 -0.010 0.000 2.447 262 V HA 0.855 4.849 4.120 -0.210 0.000 0.292 262 V C 0.120 176.256 176.094 0.068 0.000 1.021 262 V CA 0.110 62.435 62.300 0.041 0.000 0.850 262 V CB 1.412 33.238 31.823 0.005 0.000 1.005 262 V HN 1.241 nan 8.190 nan 0.000 0.426 263 A N 4.199 127.101 122.820 0.137 0.000 2.318 263 A HA 1.019 5.213 4.320 -0.210 0.000 0.324 263 A C -0.090 177.557 177.584 0.105 0.000 1.170 263 A CA 0.028 52.127 52.037 0.104 0.000 0.810 263 A CB 1.567 20.625 19.000 0.097 0.000 1.198 263 A HN 1.395 nan 8.150 nan 0.000 0.484 264 A N 0.775 123.632 122.820 0.062 0.000 2.569 264 A HA 0.703 4.897 4.320 -0.210 0.000 0.290 264 A C 0.835 178.442 177.584 0.038 0.000 1.136 264 A CA 0.208 52.278 52.037 0.056 0.000 0.710 264 A CB 0.442 19.467 19.000 0.042 0.000 1.303 264 A HN 1.500 nan 8.150 nan 0.000 0.413 265 S N -0.560 115.162 115.700 0.037 0.000 2.436 265 S HA 0.173 4.518 4.470 -0.210 0.000 0.228 265 S C 0.782 175.393 174.600 0.018 0.000 1.014 265 S CA 1.222 59.438 58.200 0.026 0.000 0.950 265 S CB -0.500 62.718 63.200 0.030 0.000 0.784 265 S HN 1.636 nan 8.310 nan 0.000 0.504 266 T N -1.045 113.519 114.554 0.018 0.000 2.900 266 T HA 0.533 4.757 4.350 -0.210 0.000 0.303 266 T C 0.109 174.815 174.700 0.009 0.000 1.142 266 T CA -1.027 61.079 62.100 0.011 0.000 1.007 266 T CB 2.292 71.165 68.868 0.010 0.000 1.156 266 T HN 0.068 nan 8.240 nan 0.000 0.490 267 R N 0.304 120.807 120.500 0.005 0.000 2.237 267 R HA -0.051 4.163 4.340 -0.210 0.000 0.219 267 R C 1.183 177.483 176.300 0.001 0.000 1.080 267 R CA 1.455 57.556 56.100 0.002 0.000 0.995 267 R CB -0.186 30.113 30.300 -0.001 0.000 0.875 267 R HN 0.753 nan 8.270 nan 0.000 0.462 268 E N 0.481 120.682 120.200 0.002 0.000 2.006 268 E HA -0.199 4.025 4.350 -0.210 0.000 0.192 268 E C 1.719 178.320 176.600 0.001 0.000 0.993 268 E CA 1.581 57.981 56.400 0.000 0.000 0.808 268 E CB -0.332 29.368 29.700 0.000 0.000 0.764 268 E HN 0.166 nan 8.360 nan 0.000 0.449 269 M N 1.273 120.877 119.600 0.006 0.000 2.088 269 M HA -0.197 4.157 4.480 -0.210 0.000 0.256 269 M C 2.100 178.404 176.300 0.007 0.000 1.071 269 M CA 2.200 57.505 55.300 0.009 0.000 1.097 269 M CB -0.767 31.845 32.600 0.020 0.000 1.315 269 M HN 0.133 nan 8.290 nan 0.000 0.406 270 A N -0.688 122.138 122.820 0.010 0.000 1.948 270 A HA -0.213 3.981 4.320 -0.210 0.000 0.220 270 A C 2.128 179.710 177.584 -0.003 0.000 1.177 270 A CA 2.277 54.319 52.037 0.009 0.000 0.636 270 A CB -0.700 18.306 19.000 0.010 0.000 0.815 270 A HN 0.594 nan 8.150 nan 0.000 0.449 271 M N -0.658 118.939 119.600 -0.005 0.000 2.123 271 M HA 0.067 4.421 4.480 -0.210 0.000 0.263 271 M C 1.978 178.269 176.300 -0.015 0.000 1.069 271 M CA 1.151 56.446 55.300 -0.009 0.000 1.133 271 M CB -0.863 31.733 32.600 -0.008 0.000 1.356 271 M HN 0.373 nan 8.290 nan 0.000 0.415 272 L N -1.075 120.139 121.223 -0.015 0.000 2.079 272 L HA -0.247 3.967 4.340 -0.210 0.000 0.210 272 L C 2.180 179.029 176.870 -0.036 0.000 1.081 272 L CA 1.116 55.943 54.840 -0.021 0.000 0.752 272 L CB -0.606 41.442 42.059 -0.017 0.000 0.896 272 L HN 0.251 nan 8.230 nan 0.000 0.433 273 I N -0.692 119.855 120.570 -0.039 0.000 2.277 273 I HA -0.166 3.879 4.170 -0.210 0.000 0.243 273 I C 2.611 178.681 176.117 -0.078 0.000 1.094 273 I CA 1.147 62.403 61.300 -0.073 0.000 1.393 273 I CB -0.342 37.622 38.000 -0.060 0.000 1.078 273 I HN 0.113 nan 8.210 nan 0.000 0.417 274 A N -0.503 122.291 122.820 -0.043 0.000 2.067 274 A HA -0.211 3.983 4.320 -0.210 0.000 0.219 274 A C 2.139 179.711 177.584 -0.020 0.000 1.158 274 A CA 1.367 53.389 52.037 -0.025 0.000 0.661 274 A CB -0.402 18.589 19.000 -0.015 0.000 0.801 274 A HN 0.362 nan 8.150 nan 0.000 0.452 275 Q N 0.432 120.215 119.800 -0.028 0.000 1.946 275 Q HA 0.233 4.447 4.340 -0.210 0.000 0.199 275 Q C 1.205 177.184 176.000 -0.036 0.000 0.979 275 Q CA 1.153 56.941 55.803 -0.025 0.000 0.834 275 Q CB -0.722 28.002 28.738 -0.023 0.000 0.899 275 Q HN 0.549 nan 8.270 nan 0.000 0.431 276 A N 0.210 123.000 122.820 -0.051 0.000 2.580 276 A HA 0.384 4.578 4.320 -0.210 0.000 0.244 276 A C 0.413 177.943 177.584 -0.090 0.000 1.045 276 A CA 0.538 52.533 52.037 -0.069 0.000 0.761 276 A CB -1.708 17.243 19.000 -0.082 0.000 0.962 276 A HN 1.307 nan 8.150 nan 0.000 0.512 277 L N 0.000 121.173 121.223 -0.083 0.000 2.949 277 L HA 0.000 4.214 4.340 -0.210 0.000 0.249 277 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 277 L CB 0.000 41.993 42.059 -0.110 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502