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 2vei_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGXXXLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.019 0.000 1.055 2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 2 S CB 0.000 63.213 63.200 0.021 0.000 0.593 3 K N 1.964 122.376 120.400 0.021 0.000 2.382 3 K HA 0.377 4.697 4.320 -0.000 0.000 0.275 3 K C -1.961 174.677 176.600 0.063 0.000 1.009 3 K CA -1.057 55.248 56.287 0.030 0.000 0.970 3 K CB -0.011 32.500 32.500 0.018 0.000 0.934 3 K HN 0.471 nan 8.250 nan 0.000 0.479 4 P HA -0.044 nan 4.420 nan 0.000 0.277 4 P C -0.861 176.508 177.300 0.116 0.000 1.276 4 P CA -0.492 62.661 63.100 0.087 0.000 0.788 4 P CB 0.451 32.203 31.700 0.088 0.000 1.114 5 Q N 1.117 120.985 119.800 0.113 0.000 2.262 5 Q HA 0.046 4.386 4.340 -0.000 0.000 0.298 5 Q C -1.856 174.228 176.000 0.141 0.000 1.083 5 Q CA -1.136 54.738 55.803 0.119 0.000 0.962 5 Q CB -0.010 28.787 28.738 0.099 0.000 1.104 5 Q HN 0.243 nan 8.270 nan 0.000 0.376 6 P HA 0.143 nan 4.420 nan 0.000 0.272 6 P C -0.664 176.691 177.300 0.093 0.000 1.240 6 P CA 0.176 63.381 63.100 0.174 0.000 0.791 6 P CB 0.736 32.540 31.700 0.173 0.000 0.978 7 I N 0.284 120.910 120.570 0.094 0.000 2.465 7 I HA 0.504 4.674 4.170 -0.000 0.000 0.291 7 I C -0.155 175.997 176.117 0.059 0.000 1.014 7 I CA -0.951 60.376 61.300 0.045 0.000 1.093 7 I CB 2.057 40.117 38.000 0.100 0.000 1.267 7 I HN 0.276 nan 8.210 nan 0.000 0.431 8 A N 5.201 128.020 122.820 -0.002 0.000 2.285 8 A HA 0.886 5.206 4.320 -0.000 0.000 0.310 8 A C -0.536 177.170 177.584 0.205 0.000 1.266 8 A CA -0.436 51.676 52.037 0.125 0.000 0.832 8 A CB 0.898 19.833 19.000 -0.108 0.000 1.163 8 A HN 0.762 nan 8.150 nan 0.000 0.499 9 A N 1.845 124.803 122.820 0.230 0.000 2.355 9 A HA 0.894 5.214 4.320 -0.000 0.000 0.317 9 A C -0.096 177.376 177.584 -0.186 0.000 1.094 9 A CA 0.018 52.063 52.037 0.014 0.000 0.764 9 A CB 1.344 20.347 19.000 0.005 0.000 1.230 9 A HN 2.178 nan 8.150 nan 0.000 0.448 10 A N 2.315 124.827 122.820 -0.513 0.000 2.371 10 A HA 0.726 5.046 4.320 -0.000 0.000 0.311 10 A C -0.842 176.576 177.584 -0.277 0.000 1.068 10 A CA -0.728 50.916 52.037 -0.655 0.000 0.744 10 A CB 1.038 19.155 19.000 -1.471 0.000 1.239 10 A HN 0.699 nan 8.150 nan 0.000 0.435 11 N N 1.849 120.449 118.700 -0.167 0.000 2.419 11 N HA 0.182 4.922 4.740 -0.000 0.000 0.277 11 N C -0.957 174.562 175.510 0.015 0.000 1.006 11 N CA -0.222 52.788 53.050 -0.067 0.000 0.923 11 N CB 1.330 39.746 38.487 -0.118 0.000 1.140 11 N HN 0.820 nan 8.380 nan 0.000 0.488 12 W N 3.835 125.080 121.300 -0.091 0.000 2.304 12 W HA 0.123 4.783 4.660 -0.000 0.000 0.313 12 W C 0.317 176.808 176.519 -0.047 0.000 1.323 12 W CA -0.193 57.114 57.345 -0.065 0.000 1.223 12 W CB 0.809 30.237 29.460 -0.053 0.000 1.237 12 W HN 0.390 nan 8.180 nan 0.000 0.535 16 G N 0.652 109.491 108.800 0.065 0.000 2.408 16 G HA2 0.417 4.377 3.960 -0.000 0.000 0.682 16 G HA3 0.417 4.377 3.960 -0.000 0.000 0.682 16 G C -0.248 174.868 174.900 0.359 0.000 1.303 16 G CA 0.079 45.283 45.100 0.174 0.000 0.966 16 G HN 2.212 nan 8.290 nan 0.000 0.560 17 S N 0.095 115.947 115.700 0.253 0.000 2.584 17 S HA 0.540 5.010 4.470 -0.000 0.000 0.270 17 S C -0.907 173.767 174.600 0.124 0.000 1.346 17 S CA 0.039 58.347 58.200 0.180 0.000 1.018 17 S CB 1.623 64.886 63.200 0.105 0.000 0.899 17 S HN 0.458 nan 8.310 nan 0.000 0.542 18 P HA -0.074 nan 4.420 nan 0.000 0.216 18 P C 0.764 177.993 177.300 -0.119 0.000 1.150 18 P CA 1.175 64.246 63.100 -0.049 0.000 0.837 18 P CB -0.037 31.682 31.700 0.032 0.000 0.786 19 D N -0.839 119.533 120.400 -0.047 0.000 2.123 19 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 19 D C 2.133 178.387 176.300 -0.078 0.000 0.992 19 D CA 1.842 55.806 54.000 -0.059 0.000 0.833 19 D CB -0.739 40.047 40.800 -0.022 0.000 0.954 19 D HN 0.213 nan 8.370 nan 0.000 0.455 20 S N 0.295 115.983 115.700 -0.020 0.000 2.382 20 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 20 S C 2.006 176.537 174.600 -0.115 0.000 1.027 20 S CA 0.748 58.968 58.200 0.034 0.000 0.991 20 S CB -0.544 62.786 63.200 0.217 0.000 0.823 20 S HN 0.225 nan 8.310 nan 0.000 0.469 21 L N 1.932 122.885 121.223 -0.449 0.000 2.056 21 L HA 0.109 4.449 4.340 -0.000 0.000 0.207 21 L C 2.639 179.213 176.870 -0.493 0.000 1.078 21 L CA 2.102 56.406 54.840 -0.892 0.000 0.749 21 L CB -1.297 39.869 42.059 -1.488 0.000 0.901 21 L HN 0.432 nan 8.230 nan 0.000 0.433 22 S N -0.732 114.758 115.700 -0.350 0.000 2.383 22 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 22 S C 1.876 176.342 174.600 -0.224 0.000 1.030 22 S CA 1.674 59.727 58.200 -0.245 0.000 1.002 22 S CB -0.328 62.770 63.200 -0.169 0.000 0.829 22 S HN 0.658 nan 8.310 nan 0.000 0.467 23 E N 0.325 120.404 120.200 -0.201 0.000 2.150 23 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 23 E C 2.053 178.489 176.600 -0.274 0.000 0.985 23 E CA 1.070 57.361 56.400 -0.182 0.000 0.814 23 E CB -0.156 29.474 29.700 -0.118 0.000 0.752 23 E HN 0.497 nan 8.360 nan 0.000 0.466 24 L N 0.552 121.563 121.223 -0.354 0.000 2.093 24 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 24 L C 2.355 178.636 176.870 -0.982 0.000 1.085 24 L CA 0.803 55.256 54.840 -0.644 0.000 0.755 24 L CB -0.276 41.498 42.059 -0.476 0.000 0.904 24 L HN 0.175 nan 8.230 nan 0.000 0.435 25 I N -0.190 120.054 120.570 -0.545 0.000 2.226 25 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 25 I C 2.103 178.044 176.117 -0.294 0.000 1.100 25 I CA 1.159 62.253 61.300 -0.342 0.000 1.374 25 I CB -0.430 37.448 38.000 -0.204 0.000 1.057 25 I HN 0.268 nan 8.210 nan 0.000 0.413 26 D N 0.893 121.136 120.400 -0.261 0.000 2.104 26 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 26 D C 2.206 178.402 176.300 -0.175 0.000 0.994 26 D CA 1.085 54.976 54.000 -0.181 0.000 0.830 26 D CB -0.329 40.382 40.800 -0.148 0.000 0.959 26 D HN 0.244 nan 8.370 nan 0.000 0.452 27 L N 0.080 121.145 121.223 -0.263 0.000 1.989 27 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 27 L C 2.268 179.104 176.870 -0.057 0.000 1.071 27 L CA 1.516 56.241 54.840 -0.192 0.000 0.749 27 L CB -0.377 41.505 42.059 -0.294 0.000 0.890 27 L HN -0.047 nan 8.230 nan 0.000 0.431 28 F N 0.608 120.495 119.950 -0.105 0.000 2.126 28 F HA -0.212 4.315 4.527 0.000 0.000 0.299 28 F C 2.456 178.139 175.800 -0.194 0.000 1.096 28 F CA 0.968 58.832 58.000 -0.227 0.000 1.255 28 F CB -1.605 37.072 39.000 -0.539 0.000 0.997 28 F HN 0.253 nan 8.300 nan 0.000 0.479 29 N N 0.015 118.709 118.700 -0.011 0.000 2.289 29 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 29 N C 1.768 177.299 175.510 0.036 0.000 1.016 29 N CA 1.466 54.513 53.050 -0.006 0.000 0.872 29 N CB -0.548 37.903 38.487 -0.061 0.000 0.973 29 N HN 0.343 nan 8.380 nan 0.000 0.433 30 S N -1.667 114.057 115.700 0.039 0.000 2.577 30 S HA 0.157 4.627 4.470 -0.000 0.000 0.219 30 S C 0.439 175.086 174.600 0.079 0.000 0.962 30 S CA -0.449 57.771 58.200 0.034 0.000 0.921 30 S CB -0.003 63.200 63.200 0.006 0.000 0.789 30 S HN -0.080 nan 8.310 nan 0.000 0.497 31 T N 2.930 117.580 114.554 0.159 0.000 2.767 31 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 31 T C -0.207 174.638 174.700 0.242 0.000 0.963 31 T CA -0.319 61.885 62.100 0.173 0.000 1.019 31 T CB 1.378 70.349 68.868 0.171 0.000 0.923 31 T HN 0.224 nan 8.240 nan 0.000 0.468 32 S N 3.329 119.121 115.700 0.153 0.000 2.510 32 S HA 0.345 4.815 4.470 -0.000 0.000 0.279 32 S C 0.110 174.811 174.600 0.168 0.000 1.284 32 S CA -0.432 57.859 58.200 0.151 0.000 1.059 32 S CB -0.089 63.159 63.200 0.080 0.000 0.901 32 S HN 0.517 nan 8.310 nan 0.000 0.491 33 I N 3.683 124.379 120.570 0.210 0.000 2.493 33 I HA 0.275 4.445 4.170 -0.000 0.000 0.279 33 I C 0.197 176.353 176.117 0.066 0.000 1.045 33 I CA -0.452 60.909 61.300 0.101 0.000 1.106 33 I CB 1.466 39.465 38.000 -0.000 0.000 1.216 33 I HN 0.482 nan 8.210 nan 0.000 0.459 34 N N 3.151 121.908 118.700 0.096 0.000 2.409 34 N HA -0.007 4.733 4.740 -0.000 0.000 0.174 34 N C 0.571 176.135 175.510 0.090 0.000 1.037 34 N CA 0.631 53.735 53.050 0.089 0.000 0.898 34 N CB 0.114 38.658 38.487 0.095 0.000 1.010 34 N HN 0.617 nan 8.380 nan 0.000 0.445 35 H N -0.138 118.935 119.070 0.006 0.000 2.499 35 H HA 0.282 4.838 4.556 -0.000 0.000 0.352 35 H C -0.772 174.557 175.328 0.003 0.000 1.237 35 H CA -0.446 55.603 56.048 0.001 0.000 1.343 35 H CB 0.520 30.273 29.762 -0.014 0.000 1.578 35 H HN -0.161 nan 8.280 nan 0.000 0.577 36 D N 0.815 121.225 120.400 0.016 0.000 2.338 36 D HA 0.297 4.937 4.640 -0.000 0.000 0.255 36 D C -0.902 175.345 176.300 -0.088 0.000 1.237 36 D CA -0.046 53.932 54.000 -0.036 0.000 0.883 36 D CB -0.008 40.817 40.800 0.041 0.000 1.087 36 D HN 0.431 nan 8.370 nan 0.000 0.485 37 V N 3.514 123.308 119.914 -0.200 0.000 3.000 37 V HA 0.403 4.523 4.120 -0.000 0.000 0.300 37 V C -1.812 174.172 176.094 -0.183 0.000 1.251 37 V CA -0.789 61.391 62.300 -0.199 0.000 0.972 37 V CB 2.191 33.786 31.823 -0.381 0.000 1.065 37 V HN 0.522 nan 8.190 nan 0.000 0.431 38 Q N 4.502 124.218 119.800 -0.139 0.000 2.314 38 Q HA 0.598 4.938 4.340 -0.000 0.000 0.259 38 Q C -0.987 174.805 176.000 -0.346 0.000 0.951 38 Q CA -0.084 55.600 55.803 -0.199 0.000 0.909 38 Q CB 1.170 29.852 28.738 -0.093 0.000 1.236 38 Q HN 0.923 nan 8.270 nan 0.000 0.444 39 C N 3.212 122.189 119.300 -0.540 0.000 2.365 39 C HA 0.843 5.303 4.460 -0.000 0.000 0.351 39 C C -0.513 174.043 174.990 -0.723 0.000 1.240 39 C CA -0.776 57.773 59.018 -0.781 0.000 2.062 39 C CB 0.764 27.523 27.740 -1.636 0.000 2.387 39 C HN 0.663 nan 8.230 nan 0.000 0.537 40 V N 3.172 122.780 119.914 -0.511 0.000 2.623 40 V HA 0.448 4.568 4.120 -0.000 0.000 0.304 40 V C -0.568 175.395 176.094 -0.218 0.000 1.054 40 V CA -0.427 61.624 62.300 -0.415 0.000 0.882 40 V CB 1.728 33.278 31.823 -0.454 0.000 1.002 40 V HN 0.670 nan 8.190 nan 0.000 0.424 41 V N 4.064 123.930 119.914 -0.080 0.000 2.357 41 V HA 0.799 4.918 4.120 -0.000 0.000 0.284 41 V C 0.386 176.486 176.094 0.010 0.000 1.018 41 V CA -0.303 61.995 62.300 -0.002 0.000 0.841 41 V CB 1.581 33.506 31.823 0.170 0.000 0.991 41 V HN 1.014 nan 8.190 nan 0.000 0.437 42 A N 4.514 127.337 122.820 0.004 0.000 2.330 42 A HA 0.954 5.274 4.320 -0.000 0.000 0.327 42 A C 0.026 177.666 177.584 0.094 0.000 1.155 42 A CA -0.220 51.845 52.037 0.047 0.000 0.803 42 A CB 1.485 20.502 19.000 0.029 0.000 1.208 42 A HN 1.058 nan 8.150 nan 0.000 0.477 43 S N 0.586 116.356 115.700 0.117 0.000 2.638 43 S HA 0.779 5.249 4.470 -0.000 0.000 0.274 43 S C 0.037 174.733 174.600 0.161 0.000 1.157 43 S CA 0.011 58.325 58.200 0.189 0.000 0.826 43 S CB 0.692 64.010 63.200 0.197 0.000 1.139 43 S HN 1.601 nan 8.310 nan 0.000 0.474 44 T N -0.603 114.076 114.554 0.210 0.000 2.795 44 T HA 0.228 4.578 4.350 -0.000 0.000 0.314 44 T C 0.826 175.598 174.700 0.120 0.000 1.069 44 T CA -0.181 62.007 62.100 0.146 0.000 1.071 44 T CB -0.245 68.701 68.868 0.130 0.000 0.988 44 T HN 0.656 nan 8.240 nan 0.000 0.543 45 F N 1.062 120.987 119.950 -0.041 0.000 2.134 45 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 45 F C 2.471 178.216 175.800 -0.092 0.000 1.097 45 F CA 1.637 59.591 58.000 -0.077 0.000 1.264 45 F CB -0.561 38.352 39.000 -0.145 0.000 1.001 45 F HN 0.409 nan 8.300 nan 0.000 0.479 46 V N 0.219 120.170 119.914 0.062 0.000 2.453 46 V HA -0.324 3.796 4.120 -0.000 0.000 0.252 46 V C 2.155 178.119 176.094 -0.217 0.000 1.068 46 V CA 2.329 64.574 62.300 -0.091 0.000 1.070 46 V CB -0.751 30.948 31.823 -0.207 0.000 0.664 46 V HN 0.450 nan 8.190 nan 0.000 0.461 47 H N -1.431 117.618 119.070 -0.036 0.000 2.551 47 H HA 0.138 4.694 4.556 -0.000 0.000 0.266 47 H C 1.975 177.228 175.328 -0.124 0.000 0.964 47 H CA 0.524 56.514 56.048 -0.097 0.000 1.180 47 H CB 0.237 29.913 29.762 -0.144 0.000 1.408 47 H HN 0.322 nan 8.280 nan 0.000 0.563 48 L N 1.027 122.206 121.223 -0.073 0.000 2.042 48 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 48 L C 2.616 179.463 176.870 -0.038 0.000 1.076 48 L CA 1.616 56.407 54.840 -0.080 0.000 0.749 48 L CB -1.239 40.702 42.059 -0.197 0.000 0.893 48 L HN 0.196 nan 8.230 nan 0.000 0.432 49 A N -0.776 122.021 122.820 -0.038 0.000 1.865 49 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 49 A C 2.402 179.975 177.584 -0.019 0.000 1.191 49 A CA 2.220 54.256 52.037 -0.002 0.000 0.623 49 A CB -0.608 18.408 19.000 0.027 0.000 0.826 49 A HN 0.487 nan 8.150 nan 0.000 0.444 50 M N 0.416 120.005 119.600 -0.018 0.000 2.117 50 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 50 M C 2.247 178.510 176.300 -0.061 0.000 1.065 50 M CA 2.648 57.924 55.300 -0.040 0.000 1.114 50 M CB -0.588 31.984 32.600 -0.046 0.000 1.361 50 M HN 0.579 nan 8.290 nan 0.000 0.408 51 T N -1.176 113.342 114.554 -0.061 0.000 2.777 51 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 51 T C 1.861 176.540 174.700 -0.036 0.000 1.040 51 T CA 1.075 63.139 62.100 -0.060 0.000 1.141 51 T CB -0.419 68.420 68.868 -0.050 0.000 0.868 51 T HN 0.361 nan 8.240 nan 0.000 0.444 52 K N 1.114 121.496 120.400 -0.030 0.000 2.063 52 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 52 K C 2.348 178.923 176.600 -0.041 0.000 1.048 52 K CA 1.679 57.945 56.287 -0.034 0.000 0.928 52 K CB -0.400 32.067 32.500 -0.055 0.000 0.713 52 K HN 0.651 nan 8.250 nan 0.000 0.442 53 E N 0.469 120.643 120.200 -0.044 0.000 2.150 53 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 53 E C 1.673 178.246 176.600 -0.046 0.000 0.985 53 E CA 0.896 57.269 56.400 -0.044 0.000 0.814 53 E CB 0.298 29.974 29.700 -0.040 0.000 0.752 53 E HN 0.193 nan 8.360 nan 0.000 0.466 54 R N -0.620 119.848 120.500 -0.053 0.000 2.316 54 R HA 0.150 4.490 4.340 -0.000 0.000 0.201 54 R C 0.079 176.340 176.300 -0.064 0.000 0.888 54 R CA -0.340 55.722 56.100 -0.062 0.000 1.041 54 R CB 0.359 30.612 30.300 -0.078 0.000 1.115 54 R HN 0.063 nan 8.270 nan 0.000 0.559 55 L N 2.008 123.198 121.223 -0.055 0.000 2.360 55 L HA 0.061 4.401 4.340 -0.000 0.000 0.276 55 L C 0.898 177.745 176.870 -0.038 0.000 1.121 55 L CA 0.586 55.392 54.840 -0.056 0.000 0.845 55 L CB 1.431 43.473 42.059 -0.028 0.000 1.143 55 L HN 0.058 nan 8.230 nan 0.000 0.452 56 S N 2.253 117.924 115.700 -0.048 0.000 2.604 56 S HA 0.132 4.602 4.470 -0.000 0.000 0.235 56 S C 0.688 175.274 174.600 -0.023 0.000 1.043 56 S CA -0.234 57.944 58.200 -0.037 0.000 0.997 56 S CB -0.419 62.748 63.200 -0.055 0.000 0.956 56 S HN 0.727 nan 8.310 nan 0.000 0.535 57 H N 4.838 123.848 119.070 -0.100 0.000 3.046 57 H HA 0.204 4.760 4.556 -0.000 0.000 0.303 57 H C -1.710 173.668 175.328 0.083 0.000 1.002 57 H CA -0.686 55.340 56.048 -0.037 0.000 1.460 57 H CB 1.484 31.150 29.762 -0.159 0.000 1.493 57 H HN 0.195 nan 8.280 nan 0.000 0.559 58 P HA -0.026 nan 4.420 nan 0.000 0.233 58 P C 0.296 177.735 177.300 0.232 0.000 1.167 58 P CA 0.857 64.020 63.100 0.105 0.000 0.770 58 P CB 0.351 32.042 31.700 -0.015 0.000 0.837 59 K N -1.066 119.643 120.400 0.516 0.000 2.437 59 K HA 0.208 4.528 4.320 -0.000 0.000 0.205 59 K C -0.218 176.432 176.600 0.082 0.000 1.026 59 K CA -0.180 56.249 56.287 0.236 0.000 1.153 59 K CB 0.016 32.590 32.500 0.125 0.000 0.863 59 K HN 0.074 nan 8.250 nan 0.000 0.502 60 F N 0.790 120.744 119.950 0.007 0.000 2.480 60 F HA 0.325 4.852 4.527 -0.000 0.000 0.329 60 F C 0.209 175.947 175.800 -0.104 0.000 1.091 60 F CA -1.222 56.724 58.000 -0.089 0.000 0.972 60 F CB 1.495 40.473 39.000 -0.037 0.000 1.150 60 F HN -0.285 nan 8.300 nan 0.000 0.467 61 V N 0.734 120.596 119.914 -0.088 0.000 3.102 61 V HA 0.674 4.794 4.120 -0.000 0.000 0.312 61 V C -0.726 175.301 176.094 -0.111 0.000 1.135 61 V CA -1.104 61.119 62.300 -0.129 0.000 1.022 61 V CB 2.160 33.760 31.823 -0.372 0.000 1.056 61 V HN 0.591 nan 8.190 nan 0.000 0.436 62 I N 1.897 122.460 120.570 -0.012 0.000 2.412 62 I HA 0.813 4.983 4.170 -0.000 0.000 0.296 62 I C 0.359 176.546 176.117 0.116 0.000 0.987 62 I CA -0.462 60.866 61.300 0.046 0.000 1.180 62 I CB 1.733 39.774 38.000 0.068 0.000 1.340 62 I HN 1.022 nan 8.210 nan 0.000 0.455 63 A N 4.532 127.428 122.820 0.125 0.000 2.380 63 A HA 0.899 5.219 4.320 -0.000 0.000 0.315 63 A C -0.490 177.201 177.584 0.179 0.000 1.101 63 A CA -0.687 51.485 52.037 0.226 0.000 0.771 63 A CB 1.448 20.587 19.000 0.232 0.000 1.287 63 A HN 0.758 nan 8.150 nan 0.000 0.436 64 A N 0.242 123.188 122.820 0.211 0.000 2.363 64 A HA 0.436 4.756 4.320 -0.000 0.000 0.270 64 A C 0.824 178.461 177.584 0.089 0.000 1.121 64 A CA 0.051 52.178 52.037 0.150 0.000 0.800 64 A CB 0.345 19.448 19.000 0.171 0.000 1.052 64 A HN 1.002 nan 8.150 nan 0.000 0.493 65 Q N 1.244 121.079 119.800 0.059 0.000 2.230 65 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 65 Q C 0.221 176.199 176.000 -0.038 0.000 0.963 65 Q CA 1.392 57.199 55.803 0.006 0.000 0.866 65 Q CB -0.014 28.728 28.738 0.006 0.000 0.931 65 Q HN 0.929 nan 8.270 nan 0.000 0.452 66 N N -1.873 116.806 118.700 -0.035 0.000 2.745 66 N HA 0.328 5.068 4.740 -0.000 0.000 0.256 66 N C -1.692 173.771 175.510 -0.077 0.000 1.268 66 N CA -0.307 52.699 53.050 -0.073 0.000 0.887 66 N CB 0.963 39.383 38.487 -0.112 0.000 1.575 66 N HN 0.008 nan 8.380 nan 0.000 0.496 67 A N 0.150 122.907 122.820 -0.105 0.000 2.271 67 A HA 0.750 5.070 4.320 -0.000 0.000 0.288 67 A C 0.904 178.428 177.584 -0.099 0.000 1.094 67 A CA 0.273 52.244 52.037 -0.111 0.000 0.828 67 A CB 0.435 19.351 19.000 -0.140 0.000 1.091 67 A HN 0.840 nan 8.150 nan 0.000 0.493 68 G N 0.069 108.818 108.800 -0.085 0.000 3.287 68 G HA2 0.251 4.211 3.960 -0.000 0.000 0.172 68 G HA3 0.251 4.211 3.960 -0.000 0.000 0.172 68 G C 0.188 175.051 174.900 -0.062 0.000 1.922 68 G CA -0.247 44.804 45.100 -0.081 0.000 0.952 68 G HN 0.792 nan 8.290 nan 0.000 0.520 69 N N -0.256 118.416 118.700 -0.048 0.000 2.515 69 N HA 0.460 5.200 4.740 -0.000 0.000 0.279 69 N C 1.226 176.714 175.510 -0.037 0.000 1.164 69 N CA 0.143 53.172 53.050 -0.034 0.000 0.982 69 N CB 1.787 40.261 38.487 -0.023 0.000 1.170 69 N HN 0.381 nan 8.380 nan 0.000 0.474 70 A N 0.827 123.626 122.820 -0.034 0.000 1.978 70 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 70 A C 1.309 178.882 177.584 -0.017 0.000 1.170 70 A CA 1.523 53.538 52.037 -0.037 0.000 0.636 70 A CB -0.331 18.650 19.000 -0.032 0.000 0.810 70 A HN 0.689 nan 8.150 nan 0.000 0.448 71 D N -0.143 120.252 120.400 -0.009 0.000 2.264 71 D HA 0.155 4.795 4.640 -0.000 0.000 0.208 71 D C 1.090 177.398 176.300 0.012 0.000 0.966 71 D CA 1.098 55.100 54.000 0.003 0.000 0.864 71 D CB -0.175 40.625 40.800 0.000 0.000 0.933 71 D HN 0.513 nan 8.370 nan 0.000 0.499 81 A N 0.855 123.787 122.820 0.188 0.000 1.908 81 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 81 A C 2.337 180.006 177.584 0.142 0.000 1.181 81 A CA 2.535 54.667 52.037 0.157 0.000 0.627 81 A CB -0.651 18.404 19.000 0.091 0.000 0.818 81 A HN 0.559 nan 8.150 nan 0.000 0.445 82 S N -0.569 115.208 115.700 0.128 0.000 2.402 82 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 82 S C 1.810 176.528 174.600 0.197 0.000 1.021 82 S CA 1.369 59.645 58.200 0.126 0.000 0.974 82 S CB -0.517 62.733 63.200 0.082 0.000 0.800 82 S HN 0.391 nan 8.310 nan 0.000 0.484 83 L N 1.725 123.094 121.223 0.244 0.000 2.109 83 L HA 0.181 4.521 4.340 -0.000 0.000 0.207 83 L C 2.408 179.495 176.870 0.362 0.000 1.086 83 L CA 1.829 56.879 54.840 0.351 0.000 0.760 83 L CB -0.855 41.429 42.059 0.375 0.000 0.910 83 L HN 0.277 nan 8.230 nan 0.000 0.437 84 K N -0.065 120.473 120.400 0.231 0.000 2.032 84 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 84 K C 1.697 178.287 176.600 -0.018 0.000 1.048 84 K CA 2.036 58.233 56.287 -0.150 0.000 0.927 84 K CB -0.430 31.882 32.500 -0.314 0.000 0.712 84 K HN 0.353 nan 8.250 nan 0.000 0.441 85 D N -0.578 119.864 120.400 0.071 0.000 2.224 85 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 85 D C 1.570 177.935 176.300 0.108 0.000 0.965 85 D CA 0.661 54.700 54.000 0.064 0.000 0.852 85 D CB -0.251 40.595 40.800 0.076 0.000 0.947 85 D HN 0.240 nan 8.370 nan 0.000 0.494 86 F N 0.647 120.633 119.950 0.060 0.000 2.161 86 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 86 F C 1.660 177.483 175.800 0.038 0.000 1.089 86 F CA 2.018 60.069 58.000 0.084 0.000 1.282 86 F CB 0.199 39.309 39.000 0.182 0.000 1.010 86 F HN 0.097 nan 8.300 nan 0.000 0.485 87 G N -0.670 108.134 108.800 0.006 0.000 2.559 87 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.202 87 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.202 87 G C -0.520 174.379 174.900 -0.003 0.000 0.992 87 G CA -0.098 44.937 45.100 -0.108 0.000 0.764 87 G HN 0.273 nan 8.290 nan 0.000 0.525 88 V N 1.942 121.934 119.914 0.130 0.000 2.530 88 V HA 0.352 4.472 4.120 -0.000 0.000 0.282 88 V C 0.782 176.867 176.094 -0.015 0.000 1.048 88 V CA -0.169 62.238 62.300 0.177 0.000 0.997 88 V CB 1.486 33.535 31.823 0.376 0.000 0.987 88 V HN 0.283 nan 8.190 nan 0.000 0.477 89 N N 2.344 121.106 118.700 0.105 0.000 2.227 89 N HA 0.110 4.850 4.740 -0.000 0.000 0.196 89 N C -0.451 175.192 175.510 0.222 0.000 1.142 89 N CA 0.224 53.284 53.050 0.016 0.000 0.887 89 N CB 0.739 39.300 38.487 0.123 0.000 1.022 89 N HN 0.653 nan 8.380 nan 0.000 0.500 90 W N 0.668 122.115 121.300 0.245 0.000 2.864 90 W HA 0.674 5.334 4.660 -0.000 0.000 0.343 90 W C -0.583 176.128 176.519 0.320 0.000 1.109 90 W CA -0.512 57.003 57.345 0.283 0.000 1.192 90 W CB 1.501 31.046 29.460 0.140 0.000 1.426 90 W HN -0.330 nan 8.180 nan 0.000 0.529 91 I N 1.419 122.218 120.570 0.383 0.000 2.841 91 I HA 0.495 4.665 4.170 -0.000 0.000 0.298 91 I C -1.580 174.588 176.117 0.084 0.000 1.304 91 I CA -0.980 60.396 61.300 0.127 0.000 1.019 91 I CB 1.746 39.599 38.000 -0.246 0.000 1.282 91 I HN 0.061 nan 8.210 nan 0.000 0.432 92 V N 7.296 127.239 119.914 0.050 0.000 2.370 92 V HA 0.503 4.623 4.120 -0.000 0.000 0.279 92 V C -0.152 175.929 176.094 -0.022 0.000 1.029 92 V CA -0.366 61.953 62.300 0.033 0.000 0.870 92 V CB 1.238 33.082 31.823 0.035 0.000 0.984 92 V HN 0.451 nan 8.190 nan 0.000 0.451 93 L N 3.236 124.440 121.223 -0.032 0.000 2.341 93 L HA 0.787 5.127 4.340 -0.000 0.000 0.267 93 L C 1.158 178.012 176.870 -0.026 0.000 1.009 93 L CA -0.374 54.435 54.840 -0.051 0.000 0.819 93 L CB 1.883 43.886 42.059 -0.093 0.000 1.323 93 L HN 0.812 nan 8.230 nan 0.000 0.425 94 G N -0.189 108.598 108.800 -0.023 0.000 2.155 94 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 94 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 94 G C 0.338 175.215 174.900 -0.037 0.000 0.983 94 G CA 0.142 45.225 45.100 -0.029 0.000 0.676 94 G HN 0.791 nan 8.290 nan 0.000 0.528 95 H N 1.287 120.295 119.070 -0.103 0.000 2.972 95 H HA 0.239 4.795 4.556 -0.000 0.000 0.343 95 H C 2.159 177.369 175.328 -0.196 0.000 1.054 95 H CA 1.120 57.080 56.048 -0.147 0.000 1.412 95 H CB 0.919 30.605 29.762 -0.127 0.000 1.385 95 H HN 0.385 nan 8.280 nan 0.000 0.600 96 S N 3.186 118.439 115.700 -0.744 0.000 2.392 96 S HA -0.233 4.237 4.470 -0.000 0.000 0.232 96 S C 1.574 175.822 174.600 -0.587 0.000 1.041 96 S CA 1.662 59.406 58.200 -0.761 0.000 1.026 96 S CB -0.239 62.246 63.200 -1.192 0.000 0.845 96 S HN 0.778 nan 8.310 nan 0.000 0.465 97 E N 0.895 120.998 120.200 -0.161 0.000 2.085 97 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 97 E C 2.541 179.298 176.600 0.262 0.000 0.994 97 E CA 1.144 57.615 56.400 0.117 0.000 0.801 97 E CB -0.083 29.809 29.700 0.321 0.000 0.743 97 E HN 0.418 nan 8.360 nan 0.000 0.453 98 R N 0.479 121.107 120.500 0.212 0.000 2.073 98 R HA 0.004 4.344 4.340 -0.000 0.000 0.229 98 R C 2.233 178.648 176.300 0.192 0.000 1.120 98 R CA 0.870 57.121 56.100 0.251 0.000 0.967 98 R CB -0.397 29.962 30.300 0.098 0.000 0.862 98 R HN 0.181 nan 8.270 nan 0.000 0.436 99 R N -0.716 119.835 120.500 0.084 0.000 2.092 99 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 99 R C 2.031 178.435 176.300 0.172 0.000 1.119 99 R CA 1.211 57.371 56.100 0.100 0.000 0.970 99 R CB -0.129 30.209 30.300 0.063 0.000 0.864 99 R HN 0.228 nan 8.270 nan 0.000 0.440 100 W N -0.537 120.612 121.300 -0.252 0.000 2.441 100 W HA 0.012 4.672 4.660 -0.000 0.000 0.302 100 W C 1.473 177.754 176.519 -0.398 0.000 1.191 100 W CA 0.675 57.721 57.345 -0.498 0.000 1.327 100 W CB -0.537 28.286 29.460 -1.063 0.000 1.128 100 W HN 0.082 nan 8.180 nan 0.000 0.522 101 Y N -4.236 116.190 120.300 0.210 0.000 2.444 101 Y HA 0.082 4.632 4.550 0.000 0.000 0.252 101 Y C 0.726 176.432 175.900 -0.324 0.000 1.091 101 Y CA 0.174 58.216 58.100 -0.096 0.000 1.276 101 Y CB 0.022 38.355 38.460 -0.210 0.000 1.170 101 Y HN -0.238 nan 8.280 nan 0.000 0.517 102 Y N -0.390 120.023 120.300 0.189 0.000 2.682 102 Y HA 0.418 4.968 4.550 -0.000 0.000 0.251 102 Y C 1.396 177.337 175.900 0.070 0.000 1.172 102 Y CA -0.198 57.971 58.100 0.116 0.000 1.186 102 Y CB 1.091 39.609 38.460 0.097 0.000 1.216 102 Y HN 0.133 nan 8.280 nan 0.000 0.540 103 G N 0.637 109.527 108.800 0.151 0.000 2.153 103 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 103 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 103 G C -0.095 174.853 174.900 0.081 0.000 0.994 103 G CA -0.066 45.089 45.100 0.092 0.000 0.698 103 G HN 0.462 nan 8.290 nan 0.000 0.521 104 E N 2.153 122.411 120.200 0.097 0.000 1.932 104 E HA 0.330 4.680 4.350 -0.000 0.000 0.275 104 E C 1.232 177.857 176.600 0.042 0.000 1.159 104 E CA 0.337 56.774 56.400 0.062 0.000 0.905 104 E CB 0.273 30.009 29.700 0.060 0.000 1.059 104 E HN 0.552 nan 8.360 nan 0.000 0.400 105 T N 0.477 115.048 114.554 0.029 0.000 2.766 105 T HA 0.035 4.385 4.350 -0.000 0.000 0.295 105 T C 1.202 175.907 174.700 0.008 0.000 1.024 105 T CA -0.675 61.436 62.100 0.019 0.000 1.018 105 T CB 0.697 69.573 68.868 0.014 0.000 1.002 105 T HN 0.168 nan 8.240 nan 0.000 0.532 106 N N 0.891 119.592 118.700 0.003 0.000 2.094 106 N HA -0.118 4.622 4.740 -0.000 0.000 0.191 106 N C 1.733 177.238 175.510 -0.008 0.000 1.023 106 N CA 1.513 54.558 53.050 -0.007 0.000 0.857 106 N CB -0.533 37.948 38.487 -0.009 0.000 1.013 106 N HN 0.701 nan 8.380 nan 0.000 0.426 107 E N 0.319 120.518 120.200 -0.001 0.000 2.107 107 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 107 E C 2.057 178.654 176.600 -0.005 0.000 0.982 107 E CA 0.349 56.748 56.400 -0.000 0.000 0.809 107 E CB -0.131 29.572 29.700 0.005 0.000 0.756 107 E HN 0.394 nan 8.360 nan 0.000 0.459 108 I N -0.123 120.445 120.570 -0.003 0.000 2.252 108 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 108 I C 2.006 178.112 176.117 -0.019 0.000 1.102 108 I CA 0.616 61.912 61.300 -0.006 0.000 1.385 108 I CB -0.218 37.786 38.000 0.006 0.000 1.064 108 I HN -0.003 nan 8.210 nan 0.000 0.414 109 V N 1.291 121.193 119.914 -0.020 0.000 2.287 109 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 109 V C 2.785 178.849 176.094 -0.050 0.000 1.053 109 V CA 2.126 64.404 62.300 -0.036 0.000 1.027 109 V CB -1.087 30.715 31.823 -0.034 0.000 0.646 109 V HN 0.506 nan 8.190 nan 0.000 0.447 110 A N 0.034 122.829 122.820 -0.040 0.000 1.883 110 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 110 A C 1.995 179.549 177.584 -0.049 0.000 1.186 110 A CA 2.269 54.279 52.037 -0.044 0.000 0.624 110 A CB -0.782 18.206 19.000 -0.021 0.000 0.822 110 A HN 0.554 nan 8.150 nan 0.000 0.444 111 D N -0.265 120.114 120.400 -0.035 0.000 2.123 111 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 111 D C 1.960 178.229 176.300 -0.051 0.000 0.992 111 D CA 1.512 55.492 54.000 -0.034 0.000 0.833 111 D CB -0.291 40.496 40.800 -0.021 0.000 0.954 111 D HN 0.525 nan 8.370 nan 0.000 0.455 112 K N 0.335 120.697 120.400 -0.062 0.000 2.057 112 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 112 K C 2.226 178.755 176.600 -0.119 0.000 1.049 112 K CA 0.587 56.821 56.287 -0.089 0.000 0.931 112 K CB -0.176 32.267 32.500 -0.094 0.000 0.714 112 K HN 0.012 nan 8.250 nan 0.000 0.440 113 V N 1.562 121.407 119.914 -0.116 0.000 2.255 113 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 113 V C 2.416 178.429 176.094 -0.135 0.000 1.051 113 V CA 2.161 64.375 62.300 -0.143 0.000 1.018 113 V CB -0.733 30.997 31.823 -0.155 0.000 0.641 113 V HN 0.377 nan 8.190 nan 0.000 0.445 114 A N -0.188 122.568 122.820 -0.108 0.000 1.902 114 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 114 A C 2.395 179.946 177.584 -0.056 0.000 1.181 114 A CA 2.142 54.127 52.037 -0.086 0.000 0.623 114 A CB -0.780 18.184 19.000 -0.059 0.000 0.818 114 A HN 0.589 nan 8.150 nan 0.000 0.443 115 A N -0.285 122.506 122.820 -0.050 0.000 1.930 115 A HA 0.217 4.537 4.320 -0.000 0.000 0.217 115 A C 2.475 180.062 177.584 0.005 0.000 1.175 115 A CA 1.911 53.935 52.037 -0.021 0.000 0.627 115 A CB -0.900 18.085 19.000 -0.025 0.000 0.815 115 A HN 0.985 nan 8.150 nan 0.000 0.443 116 A N -0.451 122.335 122.820 -0.056 0.000 1.873 116 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 116 A C 2.217 179.880 177.584 0.132 0.000 1.186 116 A CA 1.736 53.752 52.037 -0.034 0.000 0.616 116 A CB -1.005 17.801 19.000 -0.323 0.000 0.823 116 A HN 0.377 nan 8.150 nan 0.000 0.442 117 V N 0.012 119.927 119.914 0.002 0.000 2.287 117 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 117 V C 3.031 179.133 176.094 0.013 0.000 1.053 117 V CA 2.068 64.359 62.300 -0.015 0.000 1.027 117 V CB -1.241 30.527 31.823 -0.092 0.000 0.646 117 V HN 0.615 nan 8.190 nan 0.000 0.447 118 A N -1.028 121.801 122.820 0.015 0.000 2.019 118 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 118 A C 2.347 179.954 177.584 0.039 0.000 1.164 118 A CA 1.935 53.982 52.037 0.018 0.000 0.644 118 A CB -0.446 18.562 19.000 0.013 0.000 0.805 118 A HN 0.491 nan 8.150 nan 0.000 0.449 119 S N -1.834 113.922 115.700 0.093 0.000 2.593 119 S HA 0.346 4.816 4.470 -0.000 0.000 0.217 119 S C 1.318 175.926 174.600 0.014 0.000 0.966 119 S CA 0.834 59.093 58.200 0.099 0.000 0.914 119 S CB 0.070 63.407 63.200 0.229 0.000 0.776 119 S HN 1.573 nan 8.310 nan 0.000 0.523 120 G N 0.831 109.642 108.800 0.018 0.000 2.131 120 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.223 120 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.223 120 G C -0.037 174.781 174.900 -0.137 0.000 0.990 120 G CA -0.579 44.477 45.100 -0.072 0.000 0.671 120 G HN 0.401 nan 8.290 nan 0.000 0.521 121 F N 0.757 120.643 119.950 -0.107 0.000 2.410 121 F HA 0.642 5.169 4.527 -0.000 0.000 0.334 121 F C 1.289 176.904 175.800 -0.309 0.000 1.134 121 F CA -0.419 57.483 58.000 -0.165 0.000 1.227 121 F CB 0.675 39.605 39.000 -0.117 0.000 1.194 121 F HN -0.066 nan 8.300 nan 0.000 0.571 122 M N 2.794 122.177 119.600 -0.361 0.000 2.216 122 M HA 0.328 4.808 4.480 -0.000 0.000 0.356 122 M C -0.756 175.246 176.300 -0.497 0.000 1.205 122 M CA -0.407 54.433 55.300 -0.767 0.000 1.122 122 M CB 1.135 32.542 32.600 -1.988 0.000 1.571 122 M HN 0.173 nan 8.290 nan 0.000 0.464 123 V N 5.106 124.814 119.914 -0.344 0.000 2.540 123 V HA 0.497 4.617 4.120 -0.000 0.000 0.302 123 V C -0.183 175.871 176.094 -0.067 0.000 1.035 123 V CA -0.673 61.535 62.300 -0.153 0.000 0.873 123 V CB 2.271 33.999 31.823 -0.159 0.000 0.992 123 V HN 0.689 nan 8.190 nan 0.000 0.428 124 I N 4.289 124.890 120.570 0.051 0.000 2.307 124 I HA 0.618 4.788 4.170 -0.000 0.000 0.289 124 I C 0.446 176.576 176.117 0.022 0.000 1.021 124 I CA -0.216 61.136 61.300 0.087 0.000 1.224 124 I CB 1.388 39.492 38.000 0.174 0.000 1.376 124 I HN 0.692 nan 8.210 nan 0.000 0.470 125 A N 6.273 129.088 122.820 -0.008 0.000 2.271 125 A HA 0.566 4.886 4.320 -0.000 0.000 0.317 125 A C -0.503 177.066 177.584 -0.025 0.000 1.245 125 A CA -0.392 51.624 52.037 -0.036 0.000 0.857 125 A CB 0.572 19.527 19.000 -0.073 0.000 1.175 125 A HN 0.768 nan 8.150 nan 0.000 0.512 126 C N 3.334 122.611 119.300 -0.039 0.000 2.388 126 C HA 0.708 5.168 4.460 -0.000 0.000 0.362 126 C C 0.395 175.331 174.990 -0.089 0.000 1.266 126 C CA -0.349 58.625 59.018 -0.073 0.000 2.028 126 C CB -0.965 26.712 27.740 -0.104 0.000 2.440 126 C HN 0.740 nan 8.230 nan 0.000 0.547 127 I N 0.813 121.329 120.570 -0.090 0.000 2.969 127 I HA 1.022 5.192 4.170 -0.000 0.000 0.307 127 I C -0.192 175.867 176.117 -0.096 0.000 1.149 127 I CA -0.449 60.814 61.300 -0.062 0.000 1.008 127 I CB 2.329 40.323 38.000 -0.010 0.000 1.232 127 I HN 0.791 nan 8.210 nan 0.000 0.435 128 G N 2.667 111.436 108.800 -0.052 0.000 2.384 128 G HA2 0.339 4.299 3.960 -0.000 0.000 0.300 128 G HA3 0.339 4.299 3.960 -0.000 0.000 0.300 128 G C -1.984 172.954 174.900 0.064 0.000 1.582 128 G CA -0.679 44.381 45.100 -0.067 0.000 0.875 128 G HN 0.981 nan 8.290 nan 0.000 0.628 129 E N 0.155 120.483 120.200 0.214 0.000 2.222 129 E HA 0.634 4.984 4.350 -0.000 0.000 0.272 129 E C 0.551 177.333 176.600 0.304 0.000 0.982 129 E CA -0.156 56.380 56.400 0.228 0.000 0.842 129 E CB 1.414 31.238 29.700 0.206 0.000 1.144 129 E HN 0.776 nan 8.360 nan 0.000 0.397 130 T N -0.040 114.664 114.554 0.251 0.000 2.754 130 T HA 0.072 4.422 4.350 -0.000 0.000 0.286 130 T C 1.263 176.134 174.700 0.285 0.000 0.997 130 T CA -0.598 61.676 62.100 0.290 0.000 0.982 130 T CB 0.536 69.510 68.868 0.176 0.000 1.027 130 T HN 0.413 nan 8.240 nan 0.000 0.529 131 L N 0.725 122.118 121.223 0.283 0.000 2.046 131 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 131 L C 2.664 179.604 176.870 0.117 0.000 1.077 131 L CA 1.826 56.814 54.840 0.246 0.000 0.747 131 L CB -1.484 40.708 42.059 0.222 0.000 0.896 131 L HN 0.766 nan 8.230 nan 0.000 0.432 132 Q N -0.194 119.651 119.800 0.075 0.000 2.084 132 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 132 Q C 2.163 178.176 176.000 0.022 0.000 0.978 132 Q CA 2.047 57.867 55.803 0.028 0.000 0.844 132 Q CB -0.216 28.520 28.738 -0.005 0.000 0.898 132 Q HN 0.601 nan 8.270 nan 0.000 0.426 133 E N -0.014 120.210 120.200 0.039 0.000 2.072 133 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 133 E C 2.029 178.635 176.600 0.009 0.000 0.985 133 E CA 0.860 57.279 56.400 0.031 0.000 0.801 133 E CB -0.103 29.631 29.700 0.056 0.000 0.750 133 E HN 0.193 nan 8.360 nan 0.000 0.452 134 R N 1.189 121.690 120.500 0.002 0.000 2.081 134 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 134 R C 1.944 178.189 176.300 -0.093 0.000 1.131 134 R CA 1.506 57.544 56.100 -0.103 0.000 0.960 134 R CB 0.052 30.184 30.300 -0.280 0.000 0.856 134 R HN 0.148 nan 8.270 nan 0.000 0.436 135 E N -0.135 120.037 120.200 -0.047 0.000 2.150 135 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 135 E C 1.565 178.147 176.600 -0.030 0.000 0.985 135 E CA 1.460 57.837 56.400 -0.037 0.000 0.814 135 E CB 0.104 29.799 29.700 -0.008 0.000 0.752 135 E HN 0.430 nan 8.360 nan 0.000 0.466 136 S N -0.881 114.806 115.700 -0.022 0.000 2.603 136 S HA 0.167 4.637 4.470 -0.000 0.000 0.220 136 S C 1.414 176.001 174.600 -0.021 0.000 0.967 136 S CA 0.285 58.475 58.200 -0.017 0.000 0.920 136 S CB 0.512 63.706 63.200 -0.010 0.000 0.773 136 S HN 0.336 nan 8.310 nan 0.000 0.529 137 G N 1.755 110.535 108.800 -0.033 0.000 2.137 137 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.237 137 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.237 137 G C 0.497 175.382 174.900 -0.025 0.000 1.002 137 G CA 0.099 45.178 45.100 -0.034 0.000 0.702 137 G HN 0.548 nan 8.290 nan 0.000 0.515 138 R N -0.231 120.258 120.500 -0.020 0.000 2.586 138 R HA 0.218 4.558 4.340 -0.000 0.000 0.336 138 R C 1.991 178.293 176.300 0.004 0.000 1.060 138 R CA 0.451 56.548 56.100 -0.005 0.000 1.079 138 R CB 0.022 30.323 30.300 0.002 0.000 1.317 138 R HN 0.301 nan 8.270 nan 0.000 0.568 139 T N 1.458 116.008 114.554 -0.007 0.000 2.597 139 T HA -0.271 4.079 4.350 -0.000 0.000 0.267 139 T C 2.021 176.736 174.700 0.024 0.000 1.053 139 T CA 2.125 64.235 62.100 0.017 0.000 1.165 139 T CB -0.076 68.780 68.868 -0.020 0.000 0.863 139 T HN 0.424 nan 8.240 nan 0.000 0.427 140 A N 0.490 123.312 122.820 0.002 0.000 1.873 140 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 140 A C 2.591 180.174 177.584 -0.002 0.000 1.186 140 A CA 1.573 53.610 52.037 0.001 0.000 0.616 140 A CB -1.188 17.815 19.000 0.005 0.000 0.823 140 A HN 0.342 nan 8.150 nan 0.000 0.442 141 V N -0.273 119.644 119.914 0.005 0.000 2.343 141 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 141 V C 2.439 178.527 176.094 -0.009 0.000 1.051 141 V CA 2.433 64.735 62.300 0.003 0.000 1.036 141 V CB -0.360 31.469 31.823 0.010 0.000 0.654 141 V HN 0.325 nan 8.190 nan 0.000 0.451 142 V N -0.488 119.429 119.914 0.004 0.000 2.270 142 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 142 V C 2.466 178.556 176.094 -0.007 0.000 1.043 142 V CA 2.106 64.412 62.300 0.009 0.000 1.014 142 V CB -0.307 31.539 31.823 0.038 0.000 0.645 142 V HN 0.438 nan 8.190 nan 0.000 0.447 143 V N -0.112 119.807 119.914 0.009 0.000 2.343 143 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 143 V C 2.239 178.253 176.094 -0.133 0.000 1.051 143 V CA 1.879 64.178 62.300 -0.002 0.000 1.036 143 V CB -0.503 31.367 31.823 0.078 0.000 0.654 143 V HN 0.446 nan 8.190 nan 0.000 0.451 144 L N -0.589 120.525 121.223 -0.181 0.000 2.217 144 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 144 L C 2.545 179.187 176.870 -0.379 0.000 1.107 144 L CA 1.395 55.990 54.840 -0.409 0.000 0.783 144 L CB -0.938 40.930 42.059 -0.318 0.000 0.919 144 L HN 0.336 nan 8.230 nan 0.000 0.442 145 T N -0.715 113.737 114.554 -0.171 0.000 2.788 145 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 145 T C 1.924 176.549 174.700 -0.125 0.000 1.044 145 T CA 1.259 63.295 62.100 -0.107 0.000 1.139 145 T CB -0.090 68.754 68.868 -0.040 0.000 0.867 145 T HN 0.386 nan 8.240 nan 0.000 0.454 146 Q N 0.079 119.804 119.800 -0.125 0.000 2.046 146 Q HA 0.073 4.413 4.340 -0.000 0.000 0.200 146 Q C 2.352 178.269 176.000 -0.139 0.000 0.975 146 Q CA 1.079 56.825 55.803 -0.096 0.000 0.836 146 Q CB -0.227 28.473 28.738 -0.063 0.000 0.896 146 Q HN 0.466 nan 8.270 nan 0.000 0.428 147 I N 0.308 120.728 120.570 -0.250 0.000 2.439 147 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 147 I C 2.065 177.961 176.117 -0.369 0.000 1.139 147 I CA 0.612 61.731 61.300 -0.301 0.000 1.438 147 I CB -0.047 37.730 38.000 -0.370 0.000 1.085 147 I HN 0.139 nan 8.210 nan 0.000 0.427 148 A N 0.692 123.218 122.820 -0.491 0.000 1.902 148 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 148 A C 2.466 180.094 177.584 0.074 0.000 1.181 148 A CA 1.715 53.694 52.037 -0.098 0.000 0.623 148 A CB -0.905 18.126 19.000 0.051 0.000 0.818 148 A HN 0.524 nan 8.150 nan 0.000 0.443 149 A N -0.082 122.739 122.820 0.001 0.000 1.902 149 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 149 A C 2.117 179.720 177.584 0.032 0.000 1.181 149 A CA 1.537 53.588 52.037 0.023 0.000 0.623 149 A CB -0.596 18.402 19.000 -0.005 0.000 0.818 149 A HN 0.498 nan 8.150 nan 0.000 0.443 150 I N -0.275 120.301 120.570 0.011 0.000 2.226 150 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 150 I C 2.933 179.084 176.117 0.056 0.000 1.100 150 I CA 1.102 62.398 61.300 -0.007 0.000 1.374 150 I CB -0.278 37.690 38.000 -0.053 0.000 1.057 150 I HN 0.351 nan 8.210 nan 0.000 0.413 151 A N 0.441 123.396 122.820 0.225 0.000 1.969 151 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 151 A C 2.351 180.105 177.584 0.283 0.000 1.169 151 A CA 1.613 53.911 52.037 0.435 0.000 0.635 151 A CB -0.517 18.950 19.000 0.777 0.000 0.810 151 A HN 0.354 nan 8.150 nan 0.000 0.445 152 K N -0.385 120.138 120.400 0.205 0.000 2.211 152 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 152 K C 0.961 177.618 176.600 0.094 0.000 1.047 152 K CA 1.422 57.794 56.287 0.143 0.000 0.935 152 K CB 0.021 32.587 32.500 0.111 0.000 0.728 152 K HN 0.208 nan 8.250 nan 0.000 0.452 153 K N 0.234 120.673 120.400 0.065 0.000 2.374 153 K HA 0.186 4.506 4.320 -0.000 0.000 0.196 153 K C 0.295 176.902 176.600 0.011 0.000 1.023 153 K CA 0.137 56.441 56.287 0.027 0.000 1.103 153 K CB 0.436 32.936 32.500 -0.001 0.000 0.848 153 K HN 0.166 nan 8.250 nan 0.000 0.528 154 L N 1.127 122.371 121.223 0.035 0.000 2.334 154 L HA 0.353 4.693 4.340 -0.000 0.000 0.270 154 L C 0.357 177.294 176.870 0.111 0.000 1.018 154 L CA -0.921 53.924 54.840 0.008 0.000 0.811 154 L CB 1.160 43.135 42.059 -0.141 0.000 1.271 154 L HN -0.228 nan 8.230 nan 0.000 0.443 155 K N 0.679 121.137 120.400 0.097 0.000 2.211 155 K HA 0.271 4.591 4.320 -0.000 0.000 0.237 155 K C 0.390 177.144 176.600 0.257 0.000 1.002 155 K CA -0.750 55.625 56.287 0.146 0.000 0.885 155 K CB 1.695 34.245 32.500 0.085 0.000 1.136 155 K HN 0.390 nan 8.250 nan 0.000 0.448 156 K N 1.003 121.545 120.400 0.236 0.000 2.074 156 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 156 K C 1.660 178.435 176.600 0.292 0.000 1.048 156 K CA 1.814 58.269 56.287 0.279 0.000 0.926 156 K CB -0.101 32.465 32.500 0.109 0.000 0.713 156 K HN 0.628 nan 8.250 nan 0.000 0.444 157 A N 1.224 124.145 122.820 0.167 0.000 2.015 157 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 157 A C 1.434 179.083 177.584 0.108 0.000 1.163 157 A CA 1.755 53.862 52.037 0.117 0.000 0.646 157 A CB -0.322 18.718 19.000 0.067 0.000 0.806 157 A HN 0.361 nan 8.150 nan 0.000 0.448 158 D N -1.080 119.372 120.400 0.087 0.000 2.219 158 D HA -0.151 4.489 4.640 -0.000 0.000 0.205 158 D C 1.387 177.630 176.300 -0.095 0.000 0.970 158 D CA 0.773 54.747 54.000 -0.044 0.000 0.851 158 D CB -0.363 40.350 40.800 -0.145 0.000 0.943 158 D HN 0.748 nan 8.370 nan 0.000 0.488 159 W N 1.787 123.094 121.300 0.011 0.000 2.392 159 W HA -0.026 4.634 4.660 0.000 0.000 0.279 159 W C 2.485 179.006 176.519 0.005 0.000 1.225 159 W CA 0.934 58.288 57.345 0.015 0.000 1.233 159 W CB -0.398 29.080 29.460 0.030 0.000 1.122 159 W HN -0.068 nan 8.180 nan 0.000 0.561 160 A N 0.141 123.065 122.820 0.173 0.000 2.076 160 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 160 A C 1.853 179.444 177.584 0.011 0.000 1.160 160 A CA 1.413 53.504 52.037 0.089 0.000 0.653 160 A CB -0.337 18.701 19.000 0.064 0.000 0.801 160 A HN 0.136 nan 8.150 nan 0.000 0.455 161 K N -0.754 119.617 120.400 -0.047 0.000 2.358 161 K HA 0.299 4.619 4.320 -0.000 0.000 0.200 161 K C -0.510 175.979 176.600 -0.185 0.000 1.030 161 K CA 0.125 56.329 56.287 -0.138 0.000 1.097 161 K CB 0.752 33.170 32.500 -0.136 0.000 0.862 161 K HN 0.279 nan 8.250 nan 0.000 0.534 162 V N 1.496 121.333 119.914 -0.129 0.000 2.628 162 V HA 0.391 4.511 4.120 -0.000 0.000 0.306 162 V C -0.232 175.858 176.094 -0.006 0.000 1.045 162 V CA -0.908 61.304 62.300 -0.146 0.000 0.905 162 V CB 2.345 33.969 31.823 -0.332 0.000 0.997 162 V HN -0.229 nan 8.190 nan 0.000 0.436 163 V N 4.966 124.884 119.914 0.006 0.000 2.709 163 V HA 0.528 4.648 4.120 -0.000 0.000 0.308 163 V C -0.659 175.482 176.094 0.078 0.000 1.062 163 V CA -0.611 61.744 62.300 0.093 0.000 0.901 163 V CB 2.204 34.117 31.823 0.150 0.000 1.003 163 V HN 0.583 nan 8.190 nan 0.000 0.425 164 I N 3.365 123.996 120.570 0.102 0.000 2.359 164 I HA 0.627 4.797 4.170 -0.000 0.000 0.294 164 I C 0.444 176.587 176.117 0.043 0.000 0.987 164 I CA -0.327 61.014 61.300 0.069 0.000 1.225 164 I CB 1.564 39.619 38.000 0.092 0.000 1.366 164 I HN 0.733 nan 8.210 nan 0.000 0.466 165 A N 6.842 129.674 122.820 0.021 0.000 2.258 165 A HA 0.350 4.670 4.320 -0.000 0.000 0.316 165 A C -0.954 176.611 177.584 -0.032 0.000 1.279 165 A CA -0.499 51.538 52.037 -0.000 0.000 0.876 165 A CB 0.264 19.263 19.000 -0.001 0.000 1.170 165 A HN 0.574 nan 8.150 nan 0.000 0.520 166 Y N 2.409 122.610 120.300 -0.166 0.000 2.539 166 Y HA 0.303 4.853 4.550 0.000 0.000 0.352 166 Y C 0.447 176.252 175.900 -0.157 0.000 1.004 166 Y CA -0.030 57.980 58.100 -0.149 0.000 1.278 166 Y CB 0.379 38.729 38.460 -0.183 0.000 1.136 166 Y HN 0.710 nan 8.280 nan 0.000 0.528 167 E N 9.177 128.933 120.200 -0.740 0.000 2.115 167 E HA 0.260 4.610 4.350 -0.000 0.000 0.282 167 E C -2.478 173.510 176.600 -1.020 0.000 0.987 167 E CA -2.602 53.345 56.400 -0.755 0.000 0.797 167 E CB 0.821 30.182 29.700 -0.566 0.000 1.086 167 E HN 0.402 nan 8.360 nan 0.000 0.397 168 P HA 0.009 nan 4.420 nan 0.000 0.244 168 P C 0.737 177.485 177.300 -0.921 0.000 1.769 168 P CA -0.011 62.520 63.100 -0.949 0.000 1.102 168 P CB 0.599 31.810 31.700 -0.815 0.000 1.937 169 V N 2.639 122.241 119.914 -0.519 0.000 2.392 169 V HA -0.206 3.914 4.120 -0.000 0.000 0.249 169 V C 2.377 178.423 176.094 -0.080 0.000 1.059 169 V CA 1.933 64.061 62.300 -0.287 0.000 1.051 169 V CB -1.404 30.351 31.823 -0.113 0.000 0.658 169 V HN 0.534 nan 8.190 nan 0.000 0.455 170 W N 1.126 122.454 121.300 0.046 0.000 2.321 170 W HA -0.178 4.482 4.660 0.000 0.000 0.285 170 W C 1.974 178.540 176.519 0.079 0.000 1.213 170 W CA 1.285 58.682 57.345 0.087 0.000 1.205 170 W CB -1.141 28.373 29.460 0.089 0.000 1.134 170 W HN 0.332 nan 8.180 nan 0.000 0.549 171 A N 0.828 123.373 122.820 -0.458 0.000 2.238 171 A HA 0.214 4.534 4.320 -0.000 0.000 0.210 171 A C 1.028 178.504 177.584 -0.180 0.000 1.179 171 A CA -0.217 51.599 52.037 -0.367 0.000 0.827 171 A CB -0.603 17.926 19.000 -0.785 0.000 0.856 171 A HN 0.185 nan 8.150 nan 0.000 0.488 172 I N 0.345 120.817 120.570 -0.164 0.000 2.683 172 I HA 0.213 4.383 4.170 -0.000 0.000 0.286 172 I C 1.591 177.711 176.117 0.005 0.000 1.175 172 I CA 1.341 62.577 61.300 -0.108 0.000 1.429 172 I CB 0.352 38.253 38.000 -0.165 0.000 1.371 172 I HN 0.459 nan 8.210 nan 0.000 0.569 173 G N 3.848 112.649 108.800 0.002 0.000 2.179 173 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 173 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 173 G C 0.836 175.760 174.900 0.039 0.000 0.977 173 G CA 0.701 45.824 45.100 0.037 0.000 0.641 173 G HN 0.743 nan 8.290 nan 0.000 0.533 174 T N -2.533 112.039 114.554 0.029 0.000 3.037 174 T HA 0.434 4.784 4.350 -0.000 0.000 0.251 174 T C 2.427 177.148 174.700 0.036 0.000 1.079 174 T CA 1.606 63.734 62.100 0.046 0.000 1.067 174 T CB 0.289 69.200 68.868 0.072 0.000 0.948 174 T HN 2.162 nan 8.240 nan 0.000 0.496 175 G N 1.277 110.087 108.800 0.017 0.000 2.155 175 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 175 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 175 G C -0.123 174.792 174.900 0.026 0.000 0.983 175 G CA 0.467 45.577 45.100 0.017 0.000 0.676 175 G HN 0.702 nan 8.290 nan 0.000 0.528 176 K N -0.574 119.843 120.400 0.029 0.000 2.259 176 K HA 0.712 5.032 4.320 -0.000 0.000 0.252 176 K C -0.181 176.441 176.600 0.036 0.000 0.936 176 K CA -0.809 55.508 56.287 0.050 0.000 0.810 176 K CB 3.086 35.639 32.500 0.089 0.000 1.143 176 K HN 0.247 nan 8.250 nan 0.000 0.427 177 V N 2.029 121.982 119.914 0.065 0.000 2.617 177 V HA 0.624 4.744 4.120 -0.000 0.000 0.298 177 V C -0.337 175.840 176.094 0.137 0.000 1.048 177 V CA -0.550 61.809 62.300 0.098 0.000 0.964 177 V CB 1.389 33.264 31.823 0.088 0.000 1.004 177 V HN 0.939 nan 8.190 nan 0.000 0.466 178 A N 4.332 127.278 122.820 0.210 0.000 2.520 178 A HA 0.440 4.760 4.320 -0.000 0.000 0.235 178 A C 0.719 178.399 177.584 0.160 0.000 1.065 178 A CA 0.594 52.834 52.037 0.338 0.000 0.764 178 A CB -0.227 19.096 19.000 0.539 0.000 1.002 178 A HN 1.397 nan 8.150 nan 0.000 0.502 179 T N 0.359 115.019 114.554 0.177 0.000 2.860 179 T HA 0.354 4.704 4.350 -0.000 0.000 0.299 179 T C -1.828 172.888 174.700 0.027 0.000 1.045 179 T CA -1.059 61.089 62.100 0.079 0.000 1.071 179 T CB 0.530 69.445 68.868 0.079 0.000 0.985 179 T HN 0.368 nan 8.240 nan 0.000 0.537 180 P HA -0.143 nan 4.420 nan 0.000 0.217 180 P C 1.670 178.953 177.300 -0.029 0.000 1.151 180 P CA 1.303 64.375 63.100 -0.048 0.000 0.849 180 P CB 0.016 31.694 31.700 -0.037 0.000 0.787 181 Q N -0.833 118.967 119.800 0.000 0.000 2.084 181 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 181 Q C 2.386 178.402 176.000 0.026 0.000 0.978 181 Q CA 1.416 57.221 55.803 0.005 0.000 0.844 181 Q CB -0.451 28.292 28.738 0.009 0.000 0.898 181 Q HN 0.405 nan 8.270 nan 0.000 0.426 182 Q N -0.174 119.670 119.800 0.074 0.000 2.046 182 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 182 Q C 2.133 178.243 176.000 0.182 0.000 0.975 182 Q CA 1.289 57.176 55.803 0.140 0.000 0.836 182 Q CB -0.176 28.718 28.738 0.261 0.000 0.896 182 Q HN 0.394 nan 8.270 nan 0.000 0.428 183 A N 0.733 123.653 122.820 0.167 0.000 1.877 183 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 183 A C 2.056 179.630 177.584 -0.016 0.000 1.186 183 A CA 1.733 53.863 52.037 0.155 0.000 0.620 183 A CB -0.658 18.309 19.000 -0.056 0.000 0.822 183 A HN 0.283 nan 8.150 nan 0.000 0.443 184 Q N 0.273 120.022 119.800 -0.085 0.000 2.096 184 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 184 Q C 1.927 177.916 176.000 -0.020 0.000 0.982 184 Q CA 2.487 58.237 55.803 -0.087 0.000 0.850 184 Q CB -0.461 28.231 28.738 -0.076 0.000 0.901 184 Q HN 0.770 nan 8.270 nan 0.000 0.422 185 E N -0.940 119.253 120.200 -0.012 0.000 2.058 185 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 185 E C 1.766 178.340 176.600 -0.044 0.000 0.997 185 E CA 1.215 57.603 56.400 -0.019 0.000 0.801 185 E CB -0.313 29.376 29.700 -0.018 0.000 0.746 185 E HN 0.450 nan 8.360 nan 0.000 0.450 186 A N 1.054 123.818 122.820 -0.093 0.000 1.858 186 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 186 A C 2.014 179.483 177.584 -0.191 0.000 1.190 186 A CA 1.756 53.610 52.037 -0.305 0.000 0.617 186 A CB -1.084 17.357 19.000 -0.931 0.000 0.827 186 A HN 0.455 nan 8.150 nan 0.000 0.443 187 H N -0.805 118.136 119.070 -0.215 0.000 2.353 187 H HA -0.092 4.464 4.556 -0.000 0.000 0.300 187 H C 2.552 177.849 175.328 -0.052 0.000 1.090 187 H CA 1.095 57.090 56.048 -0.088 0.000 1.327 187 H CB -0.066 29.681 29.762 -0.025 0.000 1.383 187 H HN 0.568 nan 8.280 nan 0.000 0.508 188 A N 1.582 124.450 122.820 0.079 0.000 1.933 188 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 188 A C 2.484 180.086 177.584 0.030 0.000 1.175 188 A CA 1.532 53.593 52.037 0.039 0.000 0.628 188 A CB -0.650 18.359 19.000 0.015 0.000 0.814 188 A HN 0.395 nan 8.150 nan 0.000 0.444 189 L N -1.645 119.585 121.223 0.012 0.000 2.093 189 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 189 L C 2.119 179.027 176.870 0.062 0.000 1.085 189 L CA 1.538 56.395 54.840 0.028 0.000 0.755 189 L CB -0.811 41.252 42.059 0.005 0.000 0.904 189 L HN 0.269 nan 8.230 nan 0.000 0.435 190 I N -0.074 120.509 120.570 0.023 0.000 2.127 190 I HA -0.257 3.913 4.170 -0.000 0.000 0.241 190 I C 3.013 179.202 176.117 0.120 0.000 1.075 190 I CA 1.663 62.991 61.300 0.048 0.000 1.334 190 I CB -0.353 37.639 38.000 -0.013 0.000 1.040 190 I HN 0.302 nan 8.210 nan 0.000 0.405 191 R N 0.426 120.972 120.500 0.077 0.000 2.096 191 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 191 R C 2.568 178.904 176.300 0.061 0.000 1.127 191 R CA 1.742 57.881 56.100 0.065 0.000 0.968 191 R CB -0.225 30.100 30.300 0.042 0.000 0.861 191 R HN 0.331 nan 8.270 nan 0.000 0.440 192 S N -0.482 115.259 115.700 0.068 0.000 2.383 192 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 192 S C 1.663 176.304 174.600 0.068 0.000 1.030 192 S CA 1.332 59.560 58.200 0.048 0.000 1.002 192 S CB -0.401 62.827 63.200 0.047 0.000 0.829 192 S HN 0.634 nan 8.310 nan 0.000 0.467 193 W N 1.434 122.703 121.300 -0.051 0.000 2.381 193 W HA -0.029 4.631 4.660 0.000 0.000 0.301 193 W C 2.027 178.489 176.519 -0.096 0.000 1.205 193 W CA 1.335 58.648 57.345 -0.053 0.000 1.285 193 W CB -0.377 29.067 29.460 -0.028 0.000 1.133 193 W HN 0.125 nan 8.180 nan 0.000 0.521 194 V N -0.022 120.030 119.914 0.230 0.000 2.343 194 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 194 V C 2.428 178.367 176.094 -0.259 0.000 1.051 194 V CA 2.128 64.398 62.300 -0.050 0.000 1.036 194 V CB -1.333 30.452 31.823 -0.064 0.000 0.654 194 V HN 0.302 nan 8.190 nan 0.000 0.451 195 S N -0.518 115.085 115.700 -0.162 0.000 2.370 195 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 195 S C 2.317 176.787 174.600 -0.216 0.000 1.033 195 S CA 2.235 60.335 58.200 -0.167 0.000 1.011 195 S CB -0.319 62.822 63.200 -0.098 0.000 0.852 195 S HN 0.639 nan 8.310 nan 0.000 0.457 196 S N 0.091 115.637 115.700 -0.257 0.000 2.377 196 S HA 0.078 4.547 4.470 -0.000 0.000 0.223 196 S C 1.877 176.253 174.600 -0.373 0.000 1.030 196 S CA 0.604 58.640 58.200 -0.274 0.000 0.970 196 S CB -0.246 62.807 63.200 -0.245 0.000 0.830 196 S HN 0.421 nan 8.310 nan 0.000 0.473 197 K N 0.478 120.516 120.400 -0.603 0.000 2.211 197 K HA 0.198 4.518 4.320 -0.000 0.000 0.201 197 K C 1.689 177.997 176.600 -0.487 0.000 1.052 197 K CA 0.607 56.475 56.287 -0.697 0.000 0.973 197 K CB -0.027 31.615 32.500 -1.431 0.000 0.766 197 K HN 0.428 nan 8.250 nan 0.000 0.466 198 I N -0.968 119.314 120.570 -0.480 0.000 3.443 198 I HA 0.188 4.358 4.170 -0.000 0.000 0.277 198 I C 0.953 176.890 176.117 -0.300 0.000 1.169 198 I CA 0.486 61.543 61.300 -0.405 0.000 1.419 198 I CB -0.240 37.343 38.000 -0.695 0.000 1.331 198 I HN 0.058 nan 8.210 nan 0.000 0.458 199 G N 0.004 108.632 108.800 -0.287 0.000 2.368 199 G HA2 0.377 4.337 3.960 -0.000 0.000 0.301 199 G HA3 0.377 4.337 3.960 -0.000 0.000 0.301 199 G C 0.270 175.071 174.900 -0.166 0.000 1.640 199 G CA -0.122 44.863 45.100 -0.192 0.000 0.941 199 G HN 0.186 nan 8.290 nan 0.000 0.695 200 A N 0.666 123.416 122.820 -0.117 0.000 1.877 200 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 200 A C 1.936 179.478 177.584 -0.070 0.000 1.186 200 A CA 2.672 54.656 52.037 -0.088 0.000 0.620 200 A CB -0.389 18.572 19.000 -0.066 0.000 0.822 200 A HN 0.612 nan 8.150 nan 0.000 0.443 201 D N -0.541 119.823 120.400 -0.060 0.000 2.144 201 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 201 D C 2.029 178.307 176.300 -0.037 0.000 0.978 201 D CA 1.180 55.158 54.000 -0.036 0.000 0.833 201 D CB -0.344 40.442 40.800 -0.024 0.000 0.961 201 D HN 0.176 nan 8.370 nan 0.000 0.470 202 V N 1.127 120.996 119.914 -0.074 0.000 2.295 202 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 202 V C 2.453 178.496 176.094 -0.084 0.000 1.049 202 V CA 1.863 64.111 62.300 -0.087 0.000 1.024 202 V CB -0.756 30.929 31.823 -0.231 0.000 0.648 202 V HN 0.203 nan 8.190 nan 0.000 0.447 203 A N 0.357 123.107 122.820 -0.118 0.000 1.933 203 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 203 A C 2.413 179.985 177.584 -0.020 0.000 1.175 203 A CA 1.903 53.894 52.037 -0.076 0.000 0.628 203 A CB -1.194 17.754 19.000 -0.086 0.000 0.814 203 A HN 0.542 nan 8.150 nan 0.000 0.444 204 G N -0.786 108.003 108.800 -0.018 0.000 2.422 204 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 204 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 204 G C 1.362 176.277 174.900 0.026 0.000 1.146 204 G CA 0.957 46.059 45.100 0.003 0.000 0.769 204 G HN 0.486 nan 8.290 nan 0.000 0.547 205 E N -0.515 119.706 120.200 0.035 0.000 2.385 205 E HA 0.091 4.441 4.350 -0.000 0.000 0.194 205 E C 0.719 177.373 176.600 0.089 0.000 1.013 205 E CA -0.413 56.024 56.400 0.061 0.000 0.866 205 E CB 0.016 29.755 29.700 0.065 0.000 0.832 205 E HN 0.342 nan 8.360 nan 0.000 0.500 206 L N 2.131 123.408 121.223 0.091 0.000 2.462 206 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 206 L C -0.176 176.768 176.870 0.122 0.000 1.166 206 L CA 0.117 55.038 54.840 0.135 0.000 0.880 206 L CB 0.389 42.534 42.059 0.143 0.000 1.142 206 L HN -0.289 nan 8.230 nan 0.000 0.473 207 R N 5.629 126.213 120.500 0.140 0.000 2.234 207 R HA 0.508 4.848 4.340 -0.000 0.000 0.324 207 R C -0.840 175.534 176.300 0.123 0.000 1.054 207 R CA 0.116 56.296 56.100 0.132 0.000 0.912 207 R CB 0.443 30.833 30.300 0.150 0.000 1.030 207 R HN 0.617 nan 8.270 nan 0.000 0.455 208 I N 5.333 125.967 120.570 0.107 0.000 2.382 208 I HA 0.269 4.439 4.170 -0.000 0.000 0.285 208 I C -0.403 175.773 176.117 0.099 0.000 1.007 208 I CA -0.498 60.829 61.300 0.045 0.000 1.142 208 I CB 0.907 38.887 38.000 -0.034 0.000 1.289 208 I HN 0.292 nan 8.210 nan 0.000 0.453 209 L N 5.510 126.782 121.223 0.082 0.000 2.343 209 L HA 0.370 4.710 4.340 -0.000 0.000 0.275 209 L C -0.536 176.501 176.870 0.278 0.000 1.056 209 L CA -0.930 54.002 54.840 0.154 0.000 0.804 209 L CB 0.976 43.102 42.059 0.112 0.000 1.203 209 L HN 0.454 nan 8.230 nan 0.000 0.440 210 Y N 0.835 121.271 120.300 0.227 0.000 2.486 210 Y HA 0.343 4.893 4.550 -0.000 0.000 0.348 210 Y C 0.836 176.895 175.900 0.264 0.000 1.000 210 Y CA -0.595 57.715 58.100 0.351 0.000 1.253 210 Y CB 1.161 39.806 38.460 0.309 0.000 1.140 210 Y HN 0.586 nan 8.280 nan 0.000 0.526 211 G N 4.382 112.952 108.800 -0.382 0.000 3.814 211 G HA2 0.409 4.369 3.960 -0.000 0.000 0.293 211 G HA3 0.409 4.369 3.960 -0.000 0.000 0.293 211 G C 0.058 174.668 174.900 -0.483 0.000 1.243 211 G CA 0.043 44.961 45.100 -0.303 0.000 1.053 211 G HN 0.947 nan 8.290 nan 0.000 0.562 212 G N 0.115 108.485 108.800 -0.717 0.000 2.481 212 G HA2 0.510 4.470 3.960 -0.000 0.000 0.315 212 G HA3 0.510 4.470 3.960 -0.000 0.000 0.315 212 G C 0.183 175.075 174.900 -0.012 0.000 1.231 212 G CA -0.286 44.577 45.100 -0.396 0.000 0.968 212 G HN 0.526 nan 8.290 nan 0.000 0.482 213 S N -0.961 114.740 115.700 0.001 0.000 2.560 213 S HA 0.494 4.964 4.470 -0.000 0.000 0.284 213 S C -0.068 174.602 174.600 0.116 0.000 1.327 213 S CA -0.428 57.804 58.200 0.053 0.000 1.055 213 S CB 1.529 64.733 63.200 0.007 0.000 0.868 213 S HN 1.444 nan 8.310 nan 0.000 0.506 214 V N 2.381 122.345 119.914 0.083 0.000 3.147 214 V HA 0.536 4.656 4.120 -0.000 0.000 0.299 214 V C -1.322 174.753 176.094 -0.032 0.000 1.302 214 V CA -0.855 61.470 62.300 0.042 0.000 1.015 214 V CB 2.340 34.198 31.823 0.058 0.000 1.086 214 V HN 1.239 nan 8.190 nan 0.000 0.437 215 N N 3.169 121.841 118.700 -0.047 0.000 2.491 215 N HA 0.535 5.275 4.740 -0.000 0.000 0.279 215 N C 1.057 176.502 175.510 -0.108 0.000 1.236 215 N CA 0.116 53.133 53.050 -0.055 0.000 0.982 215 N CB 1.004 39.476 38.487 -0.025 0.000 1.194 215 N HN 0.697 nan 8.380 nan 0.000 0.582 216 G N -0.316 108.433 108.800 -0.085 0.000 2.459 216 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 216 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 216 G C 1.226 176.069 174.900 -0.095 0.000 1.183 216 G CA 0.963 46.000 45.100 -0.105 0.000 0.776 216 G HN 0.681 nan 8.290 nan 0.000 0.552 217 K N 0.174 120.538 120.400 -0.059 0.000 2.026 217 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 217 K C 2.401 178.977 176.600 -0.040 0.000 1.048 217 K CA 1.343 57.606 56.287 -0.040 0.000 0.929 217 K CB -0.153 32.333 32.500 -0.023 0.000 0.713 217 K HN 0.161 nan 8.250 nan 0.000 0.439 218 N N 0.835 119.505 118.700 -0.051 0.000 2.166 218 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 218 N C 1.623 177.094 175.510 -0.064 0.000 1.019 218 N CA 1.282 54.304 53.050 -0.047 0.000 0.856 218 N CB -0.432 38.031 38.487 -0.041 0.000 0.993 218 N HN 0.275 nan 8.380 nan 0.000 0.426 219 A N 1.307 124.030 122.820 -0.163 0.000 1.877 219 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 219 A C 2.269 179.878 177.584 0.042 0.000 1.186 219 A CA 1.528 53.376 52.037 -0.314 0.000 0.620 219 A CB -0.571 17.958 19.000 -0.784 0.000 0.822 219 A HN 0.265 nan 8.150 nan 0.000 0.443 220 R N -0.865 119.639 120.500 0.006 0.000 2.091 220 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 220 R C 2.108 178.481 176.300 0.123 0.000 1.136 220 R CA 2.134 58.281 56.100 0.080 0.000 0.959 220 R CB -0.560 29.747 30.300 0.011 0.000 0.856 220 R HN 0.508 nan 8.270 nan 0.000 0.437 221 T N 1.198 115.793 114.554 0.068 0.000 2.821 221 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 221 T C 1.772 176.508 174.700 0.060 0.000 1.046 221 T CA 1.100 63.229 62.100 0.049 0.000 1.139 221 T CB -0.070 68.807 68.868 0.014 0.000 0.871 221 T HN 0.168 nan 8.240 nan 0.000 0.454 222 L N -0.398 120.884 121.223 0.098 0.000 2.083 222 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 222 L C 2.349 179.287 176.870 0.112 0.000 1.083 222 L CA 1.401 56.289 54.840 0.080 0.000 0.752 222 L CB -0.479 41.660 42.059 0.134 0.000 0.899 222 L HN 0.261 nan 8.230 nan 0.000 0.433 223 Y N 0.834 121.237 120.300 0.171 0.000 2.421 223 Y HA -0.213 4.337 4.550 -0.000 0.000 0.292 223 Y C 2.539 178.450 175.900 0.018 0.000 1.136 223 Y CA 1.176 59.330 58.100 0.090 0.000 1.255 223 Y CB -0.154 38.426 38.460 0.199 0.000 0.991 223 Y HN 0.237 nan 8.280 nan 0.000 0.552 224 Q N -0.164 119.656 119.800 0.032 0.000 2.291 224 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 224 Q C 0.403 176.331 176.000 -0.119 0.000 0.976 224 Q CA 0.507 56.286 55.803 -0.040 0.000 0.875 224 Q CB -0.078 28.663 28.738 0.006 0.000 0.927 224 Q HN 0.380 nan 8.270 nan 0.000 0.450 225 Q N 0.615 120.329 119.800 -0.144 0.000 2.364 225 Q HA -0.029 4.311 4.340 -0.000 0.000 0.267 225 Q C 0.760 176.644 176.000 -0.193 0.000 0.999 225 Q CA 0.365 56.076 55.803 -0.154 0.000 0.886 225 Q CB 0.622 29.261 28.738 -0.166 0.000 1.243 225 Q HN 0.270 nan 8.270 nan 0.000 0.415 226 R N 2.322 122.743 120.500 -0.132 0.000 2.105 226 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 226 R C -0.032 176.201 176.300 -0.112 0.000 1.135 226 R CA 1.682 57.715 56.100 -0.112 0.000 0.967 226 R CB 0.381 30.641 30.300 -0.067 0.000 0.861 226 R HN 0.571 nan 8.270 nan 0.000 0.442 227 D N 0.154 120.496 120.400 -0.096 0.000 2.440 227 D HA 0.099 4.739 4.640 -0.000 0.000 0.216 227 D C -0.721 175.601 176.300 0.037 0.000 1.150 227 D CA 0.006 53.998 54.000 -0.014 0.000 0.832 227 D CB 1.120 41.951 40.800 0.052 0.000 0.992 227 D HN -0.014 nan 8.370 nan 0.000 0.502 228 V N 1.631 121.454 119.914 -0.152 0.000 2.383 228 V HA 0.167 4.287 4.120 -0.000 0.000 0.275 228 V C 0.555 176.534 176.094 -0.191 0.000 1.036 228 V CA -0.283 61.907 62.300 -0.184 0.000 0.889 228 V CB 1.221 32.822 31.823 -0.370 0.000 0.985 228 V HN 0.029 nan 8.190 nan 0.000 0.459 229 N N 3.426 122.136 118.700 0.017 0.000 2.235 229 N HA 0.524 5.264 4.740 -0.000 0.000 0.231 229 N C 0.461 176.090 175.510 0.199 0.000 1.177 229 N CA 0.349 53.468 53.050 0.116 0.000 0.874 229 N CB 1.173 39.732 38.487 0.120 0.000 1.097 229 N HN 0.916 nan 8.380 nan 0.000 0.518 230 G N 0.181 108.966 108.800 -0.026 0.000 2.278 230 G HA2 0.110 4.070 3.960 -0.000 0.000 0.265 230 G HA3 0.110 4.070 3.960 -0.000 0.000 0.265 230 G C -1.962 172.545 174.900 -0.656 0.000 1.329 230 G CA -0.997 43.948 45.100 -0.258 0.000 1.017 230 G HN 0.027 nan 8.290 nan 0.000 0.472 231 F N -0.824 119.270 119.950 0.239 0.000 2.619 231 F HA 0.751 5.278 4.527 -0.000 0.000 0.308 231 F C -0.465 175.435 175.800 0.167 0.000 1.097 231 F CA -0.751 57.393 58.000 0.240 0.000 0.953 231 F CB 2.313 41.454 39.000 0.236 0.000 1.287 231 F HN 0.532 nan 8.300 nan 0.000 0.446 232 L N 4.583 125.984 121.223 0.298 0.000 2.372 232 L HA 0.882 5.222 4.340 -0.000 0.000 0.273 232 L C -1.016 175.921 176.870 0.112 0.000 0.989 232 L CA -0.559 54.372 54.840 0.151 0.000 0.841 232 L CB 1.136 43.243 42.059 0.080 0.000 1.225 232 L HN 0.518 nan 8.230 nan 0.000 0.414 233 V N 1.697 121.651 119.914 0.066 0.000 3.105 233 V HA 1.004 5.124 4.120 -0.000 0.000 0.311 233 V C 0.434 176.489 176.094 -0.064 0.000 1.287 233 V CA -0.237 62.084 62.300 0.035 0.000 1.066 233 V CB 0.906 32.794 31.823 0.109 0.000 1.105 233 V HN 0.760 nan 8.190 nan 0.000 0.462 239 K N 3.118 123.670 120.400 0.254 0.000 2.499 239 K HA 0.760 5.080 4.320 -0.000 0.000 0.277 239 K C -2.697 174.097 176.600 0.322 0.000 1.025 239 K CA -1.700 54.729 56.287 0.236 0.000 0.900 239 K CB 1.395 33.970 32.500 0.124 0.000 1.494 239 K HN 0.023 nan 8.250 nan 0.000 0.442 240 P HA -0.187 nan 4.420 nan 0.000 0.217 240 P C 0.164 177.610 177.300 0.243 0.000 1.151 240 P CA 1.482 64.697 63.100 0.193 0.000 0.849 240 P CB 0.103 31.860 31.700 0.094 0.000 0.787 241 E N -2.197 118.119 120.200 0.194 0.000 2.516 241 E HA -0.094 4.256 4.350 -0.000 0.000 0.199 241 E C 1.357 178.071 176.600 0.191 0.000 1.069 241 E CA 0.184 56.672 56.400 0.146 0.000 0.876 241 E CB -1.133 28.620 29.700 0.089 0.000 0.843 241 E HN 0.248 nan 8.360 nan 0.000 0.530 242 F N 0.409 120.435 119.950 0.127 0.000 2.250 242 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 242 F C 1.706 177.518 175.800 0.019 0.000 1.077 242 F CA 0.756 58.793 58.000 0.062 0.000 1.348 242 F CB -0.193 38.856 39.000 0.081 0.000 1.040 242 F HN -0.105 nan 8.300 nan 0.000 0.509 243 V N 0.537 120.463 119.914 0.019 0.000 2.324 243 V HA -0.344 3.776 4.120 -0.000 0.000 0.250 243 V C 2.129 178.136 176.094 -0.145 0.000 1.060 243 V CA 2.321 64.571 62.300 -0.084 0.000 1.042 243 V CB -0.720 31.160 31.823 0.095 0.000 0.650 243 V HN 0.276 nan 8.190 nan 0.000 0.450 244 D N -0.104 120.248 120.400 -0.080 0.000 2.178 244 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 244 D C 2.105 178.310 176.300 -0.157 0.000 0.974 244 D CA 0.984 54.930 54.000 -0.091 0.000 0.841 244 D CB -0.132 40.638 40.800 -0.050 0.000 0.953 244 D HN 0.327 nan 8.370 nan 0.000 0.478 245 I N 0.934 121.384 120.570 -0.200 0.000 2.315 245 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 245 I C 2.502 178.456 176.117 -0.272 0.000 1.117 245 I CA 0.688 61.833 61.300 -0.259 0.000 1.404 245 I CB -0.822 37.115 38.000 -0.105 0.000 1.071 245 I HN 0.008 nan 8.210 nan 0.000 0.419 246 I N 0.760 121.067 120.570 -0.438 0.000 2.179 246 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 246 I C 2.540 178.582 176.117 -0.125 0.000 1.088 246 I CA 1.235 62.315 61.300 -0.366 0.000 1.357 246 I CB -0.385 37.290 38.000 -0.541 0.000 1.051 246 I HN 0.136 nan 8.210 nan 0.000 0.409 247 K N 0.940 121.266 120.400 -0.124 0.000 2.147 247 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 247 K C 2.115 178.622 176.600 -0.154 0.000 1.049 247 K CA 1.477 57.713 56.287 -0.084 0.000 0.936 247 K CB -0.334 32.121 32.500 -0.075 0.000 0.722 247 K HN 0.334 nan 8.250 nan 0.000 0.446 248 A N 1.528 124.259 122.820 -0.149 0.000 2.172 248 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 248 A C 1.969 179.418 177.584 -0.225 0.000 1.154 248 A CA 1.710 53.672 52.037 -0.126 0.000 0.701 248 A CB -0.651 18.271 19.000 -0.131 0.000 0.789 248 A HN 0.447 nan 8.150 nan 0.000 0.465 249 T N -2.379 111.963 114.554 -0.354 0.000 3.144 249 T HA 0.189 4.539 4.350 -0.000 0.000 0.249 249 T C 0.712 174.946 174.700 -0.777 0.000 1.089 249 T CA -0.173 61.409 62.100 -0.864 0.000 0.989 249 T CB -0.246 68.381 68.868 -0.402 0.000 0.992 249 T HN 0.570 nan 8.240 nan 0.000 0.540 250 Q N 0.000 119.355 119.800 -0.741 0.000 2.315 250 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 250 Q CA 0.000 55.301 55.803 -0.837 0.000 1.022 250 Q CB 0.000 28.392 28.738 -0.577 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481