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 3g7b_1_B DATA FIRST_RESID 24 DATA SEQUENCE GLEAVRKRPG MYIGSTSERG LHHLVWEIVD NSIDEALAGY ANQIEVVIEK DATA SEQUENCE DNWIKVTDNG RGIPVDIQEK MGRPAVEVIL TXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXSSVVNA LSQDLEVYVH RNETIYHQAY KKGVPQFDLK EVGTTDKTGT DATA SEQUENCE VIRFKADGEI FTETTVYNYE TLQQRIRELA FLNKGIQITL RDERDEENVR DATA SEQUENCE EDSYHYE 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.977 3.960 0.029 0.000 0.244 24 G C 0.000 174.867 174.900 -0.056 0.000 0.946 24 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 25 L N 1.726 122.910 121.223 -0.065 0.000 2.217 25 L HA 0.150 4.507 4.340 0.029 0.000 0.211 25 L C 2.975 179.791 176.870 -0.091 0.000 1.107 25 L CA 2.316 57.098 54.840 -0.096 0.000 0.783 25 L CB -1.511 40.499 42.059 -0.081 0.000 0.919 25 L HN 0.508 nan 8.230 nan 0.000 0.442 26 E N 0.585 120.751 120.200 -0.057 0.000 2.160 26 E HA -0.156 4.212 4.350 0.029 0.000 0.195 26 E C 2.358 178.933 176.600 -0.042 0.000 0.991 26 E CA 1.369 57.743 56.400 -0.044 0.000 0.810 26 E CB -0.556 29.128 29.700 -0.026 0.000 0.742 26 E HN 0.526 nan 8.360 nan 0.000 0.466 27 A N 0.272 123.070 122.820 -0.036 0.000 1.933 27 A HA 0.016 4.353 4.320 0.029 0.000 0.218 27 A C 2.708 180.292 177.584 -0.000 0.000 1.175 27 A CA 1.797 53.837 52.037 0.006 0.000 0.628 27 A CB -0.406 18.619 19.000 0.042 0.000 0.814 27 A HN 0.474 nan 8.150 nan 0.000 0.444 28 V N -0.245 119.572 119.914 -0.161 0.000 2.379 28 V HA -0.193 3.944 4.120 0.029 0.000 0.245 28 V C 2.533 178.543 176.094 -0.140 0.000 1.044 28 V CA 1.986 64.086 62.300 -0.333 0.000 1.036 28 V CB -0.763 30.691 31.823 -0.616 0.000 0.664 28 V HN 0.516 nan 8.190 nan 0.000 0.453 29 R N 0.104 120.533 120.500 -0.118 0.000 2.148 29 R HA -0.093 4.265 4.340 0.029 0.000 0.227 29 R C 2.259 178.523 176.300 -0.060 0.000 1.103 29 R CA 0.989 57.035 56.100 -0.090 0.000 0.983 29 R CB -0.209 30.045 30.300 -0.077 0.000 0.874 29 R HN 0.500 nan 8.270 nan 0.000 0.451 30 K N 0.105 120.486 120.400 -0.031 0.000 2.167 30 K HA -0.005 4.332 4.320 0.029 0.000 0.203 30 K C 0.665 177.266 176.600 0.002 0.000 1.052 30 K CA 0.805 57.083 56.287 -0.014 0.000 0.956 30 K CB 0.292 32.791 32.500 -0.002 0.000 0.735 30 K HN -0.007 nan 8.250 nan 0.000 0.451 31 R N 0.456 120.982 120.500 0.043 0.000 2.653 31 R HA 0.122 4.480 4.340 0.029 0.000 0.269 31 R C -2.185 174.184 176.300 0.114 0.000 1.603 31 R CA -1.113 55.021 56.100 0.058 0.000 1.671 31 R CB 1.017 31.353 30.300 0.061 0.000 1.300 31 R HN -0.004 nan 8.270 nan 0.000 0.668 32 P HA -0.199 nan 4.420 nan 0.000 0.216 32 P C 1.362 178.699 177.300 0.062 0.000 1.153 32 P CA 1.610 64.725 63.100 0.025 0.000 0.858 32 P CB 0.280 31.898 31.700 -0.137 0.000 0.789 33 G N -0.228 108.572 108.800 0.000 0.000 2.462 33 G HA2 -0.230 3.748 3.960 0.029 0.000 0.220 33 G HA3 -0.230 3.748 3.960 0.029 0.000 0.220 33 G C 1.524 176.412 174.900 -0.020 0.000 1.121 33 G CA 0.735 45.825 45.100 -0.017 0.000 0.758 33 G HN 0.139 nan 8.290 nan 0.000 0.559 34 M N -0.704 118.884 119.600 -0.021 0.000 2.319 34 M HA 0.093 4.591 4.480 0.029 0.000 0.265 34 M C 1.947 178.107 176.300 -0.233 0.000 1.068 34 M CA 0.892 56.101 55.300 -0.152 0.000 1.118 34 M CB -0.641 31.809 32.600 -0.250 0.000 1.395 34 M HN 0.389 nan 8.290 nan 0.000 0.435 35 Y N -1.439 118.837 120.300 -0.039 0.000 2.503 35 Y HA 0.171 4.731 4.550 0.017 0.000 0.277 35 Y C 2.189 178.067 175.900 -0.036 0.000 1.102 35 Y CA 0.604 58.691 58.100 -0.021 0.000 1.261 35 Y CB 0.431 38.886 38.460 -0.008 0.000 1.096 35 Y HN 0.067 nan 8.280 nan 0.000 0.546 36 I N -1.611 118.999 120.570 0.068 0.000 4.456 36 I HA 0.310 4.497 4.170 0.029 0.000 0.329 36 I C 0.246 176.224 176.117 -0.231 0.000 1.313 36 I CA 0.244 61.493 61.300 -0.085 0.000 1.205 36 I CB 0.707 38.757 38.000 0.082 0.000 1.179 36 I HN 0.159 nan 8.210 nan 0.000 0.419 37 G N 3.011 111.746 108.800 -0.108 0.000 3.144 37 G HA2 -0.151 3.826 3.960 0.029 0.000 0.247 37 G HA3 -0.151 3.826 3.960 0.029 0.000 0.247 37 G C 0.071 174.951 174.900 -0.033 0.000 0.899 37 G CA 0.325 45.374 45.100 -0.085 0.000 0.822 37 G HN 1.289 nan 8.290 nan 0.000 0.362 38 S N -0.466 115.224 115.700 -0.017 0.000 3.400 38 S HA 0.146 4.634 4.470 0.029 0.000 0.854 38 S C 0.748 175.358 174.600 0.017 0.000 1.167 38 S CA 1.152 59.354 58.200 0.004 0.000 0.985 38 S CB -1.174 62.046 63.200 0.033 0.000 0.666 38 S HN 2.622 nan 8.310 nan 0.000 0.276 39 T N -1.321 113.221 114.554 -0.020 0.000 3.243 39 T HA 0.553 4.920 4.350 0.029 0.000 0.264 39 T C 0.823 175.594 174.700 0.117 0.000 1.000 39 T CA 0.194 62.254 62.100 -0.067 0.000 0.901 39 T CB -0.588 68.098 68.868 -0.304 0.000 1.083 39 T HN 1.534 nan 8.240 nan 0.000 0.559 40 S N 0.635 116.414 115.700 0.131 0.000 2.640 40 S HA 0.285 4.773 4.470 0.029 0.000 0.262 40 S C 1.293 176.004 174.600 0.186 0.000 1.232 40 S CA -0.497 57.783 58.200 0.133 0.000 0.988 40 S CB 1.101 64.358 63.200 0.095 0.000 1.034 40 S HN 0.396 nan 8.310 nan 0.000 0.569 41 E N 0.496 120.783 120.200 0.145 0.000 2.147 41 E HA -0.297 4.071 4.350 0.029 0.000 0.199 41 E C 2.135 178.909 176.600 0.291 0.000 1.005 41 E CA 1.518 58.022 56.400 0.174 0.000 0.810 41 E CB -0.182 29.619 29.700 0.169 0.000 0.736 41 E HN 0.620 nan 8.360 nan 0.000 0.460 42 R N 0.159 120.796 120.500 0.229 0.000 2.096 42 R HA -0.119 4.239 4.340 0.029 0.000 0.240 42 R C 2.216 178.694 176.300 0.297 0.000 1.139 42 R CA 2.310 58.556 56.100 0.242 0.000 0.952 42 R CB -1.251 29.143 30.300 0.156 0.000 0.854 42 R HN 0.255 nan 8.270 nan 0.000 0.436 43 G N -0.021 108.938 108.800 0.265 0.000 2.464 43 G HA2 -0.139 3.838 3.960 0.029 0.000 0.217 43 G HA3 -0.139 3.838 3.960 0.029 0.000 0.217 43 G C 1.355 176.465 174.900 0.350 0.000 1.138 43 G CA 0.507 45.797 45.100 0.316 0.000 0.793 43 G HN 0.349 nan 8.290 nan 0.000 0.539 44 L N 0.190 121.514 121.223 0.169 0.000 2.017 44 L HA -0.030 4.328 4.340 0.029 0.000 0.208 44 L C 2.568 179.334 176.870 -0.173 0.000 1.073 44 L CA 2.024 56.660 54.840 -0.339 0.000 0.745 44 L CB -0.484 41.222 42.059 -0.588 0.000 0.894 44 L HN 0.312 nan 8.230 nan 0.000 0.432 45 H N -2.629 116.467 119.070 0.044 0.000 2.462 45 H HA -0.132 4.439 4.556 0.026 0.000 0.292 45 H C 2.012 177.195 175.328 -0.241 0.000 1.049 45 H CA 1.413 57.451 56.048 -0.017 0.000 1.334 45 H CB -0.170 29.672 29.762 0.134 0.000 1.404 45 H HN 0.524 nan 8.280 nan 0.000 0.544 46 H N 0.518 119.676 119.070 0.147 0.000 2.387 46 H HA -0.121 4.453 4.556 0.031 0.000 0.299 46 H C 1.893 177.252 175.328 0.052 0.000 1.099 46 H CA 1.427 57.618 56.048 0.239 0.000 1.315 46 H CB -0.228 29.694 29.762 0.267 0.000 1.380 46 H HN 0.242 nan 8.280 nan 0.000 0.513 47 L N -0.729 120.529 121.223 0.059 0.000 1.990 47 L HA -0.245 4.112 4.340 0.029 0.000 0.213 47 L C 2.492 179.269 176.870 -0.156 0.000 1.072 47 L CA 1.476 56.270 54.840 -0.077 0.000 0.755 47 L CB -0.726 41.283 42.059 -0.083 0.000 0.889 47 L HN 0.221 nan 8.230 nan 0.000 0.432 48 V N -1.073 118.729 119.914 -0.187 0.000 2.287 48 V HA -0.308 3.829 4.120 0.029 0.000 0.248 48 V C 2.153 178.077 176.094 -0.283 0.000 1.053 48 V CA 2.230 64.345 62.300 -0.308 0.000 1.027 48 V CB -0.863 30.517 31.823 -0.740 0.000 0.646 48 V HN 0.519 nan 8.190 nan 0.000 0.447 49 W N -0.172 121.110 121.300 -0.030 0.000 2.350 49 W HA -0.115 4.549 4.660 0.007 0.000 0.289 49 W C 2.560 178.984 176.519 -0.157 0.000 1.215 49 W CA 0.474 57.753 57.345 -0.109 0.000 1.236 49 W CB -0.220 29.134 29.460 -0.177 0.000 1.130 49 W HN 0.207 nan 8.180 nan 0.000 0.541 50 E N 0.328 120.507 120.200 -0.036 0.000 2.047 50 E HA -0.177 4.190 4.350 0.029 0.000 0.191 50 E C 2.118 178.711 176.600 -0.012 0.000 0.987 50 E CA 1.096 57.464 56.400 -0.053 0.000 0.799 50 E CB -0.490 29.159 29.700 -0.086 0.000 0.752 50 E HN 0.234 nan 8.360 nan 0.000 0.449 51 I N 0.936 121.490 120.570 -0.026 0.000 2.179 51 I HA -0.186 4.001 4.170 0.029 0.000 0.242 51 I C 2.555 178.707 176.117 0.058 0.000 1.088 51 I CA 0.825 62.131 61.300 0.010 0.000 1.357 51 I CB -1.380 36.645 38.000 0.043 0.000 1.051 51 I HN -0.084 nan 8.210 nan 0.000 0.409 52 V N 0.897 120.868 119.914 0.095 0.000 2.427 52 V HA -0.228 3.909 4.120 0.029 0.000 0.248 52 V C 2.216 178.380 176.094 0.116 0.000 1.051 52 V CA 1.638 64.017 62.300 0.131 0.000 1.048 52 V CB -0.667 31.293 31.823 0.228 0.000 0.666 52 V HN 0.275 nan 8.190 nan 0.000 0.456 53 D N 0.574 121.043 120.400 0.115 0.000 2.133 53 D HA -0.160 4.498 4.640 0.029 0.000 0.195 53 D C 2.050 178.381 176.300 0.052 0.000 0.997 53 D CA 1.282 55.325 54.000 0.072 0.000 0.840 53 D CB -0.317 40.516 40.800 0.056 0.000 0.947 53 D HN 0.377 nan 8.370 nan 0.000 0.452 54 N N -0.184 118.544 118.700 0.046 0.000 2.188 54 N HA -0.051 4.706 4.740 0.029 0.000 0.184 54 N C 1.801 177.338 175.510 0.045 0.000 1.018 54 N CA 0.512 53.584 53.050 0.036 0.000 0.858 54 N CB -0.309 38.192 38.487 0.024 0.000 0.989 54 N HN -0.006 nan 8.380 nan 0.000 0.426 55 S N 0.938 116.670 115.700 0.055 0.000 2.402 55 S HA 0.034 4.522 4.470 0.029 0.000 0.229 55 S C 1.904 176.538 174.600 0.057 0.000 1.021 55 S CA 0.428 58.663 58.200 0.058 0.000 0.974 55 S CB -0.024 63.214 63.200 0.063 0.000 0.800 55 S HN 0.240 nan 8.310 nan 0.000 0.484 56 I N 2.216 122.819 120.570 0.056 0.000 2.226 56 I HA -0.165 4.023 4.170 0.029 0.000 0.245 56 I C 1.933 178.077 176.117 0.045 0.000 1.100 56 I CA 1.331 62.660 61.300 0.047 0.000 1.374 56 I CB -1.346 36.678 38.000 0.040 0.000 1.057 56 I HN 0.226 nan 8.210 nan 0.000 0.413 57 D N 0.999 121.425 120.400 0.045 0.000 2.104 57 D HA -0.199 4.459 4.640 0.029 0.000 0.194 57 D C 2.076 178.415 176.300 0.066 0.000 0.994 57 D CA 1.125 55.152 54.000 0.046 0.000 0.830 57 D CB -0.221 40.603 40.800 0.039 0.000 0.959 57 D HN 0.289 nan 8.370 nan 0.000 0.452 58 E N 0.460 120.704 120.200 0.073 0.000 2.160 58 E HA -0.148 4.220 4.350 0.029 0.000 0.195 58 E C 1.979 178.660 176.600 0.135 0.000 0.991 58 E CA 0.792 57.257 56.400 0.109 0.000 0.810 58 E CB -0.118 29.635 29.700 0.087 0.000 0.742 58 E HN 0.237 nan 8.360 nan 0.000 0.466 59 A N 0.790 123.662 122.820 0.087 0.000 1.872 59 A HA -0.094 4.244 4.320 0.029 0.000 0.214 59 A C 2.348 179.960 177.584 0.047 0.000 1.187 59 A CA 0.838 52.914 52.037 0.065 0.000 0.614 59 A CB -0.585 18.442 19.000 0.045 0.000 0.826 59 A HN 0.192 nan 8.150 nan 0.000 0.442 60 L N -0.673 120.576 121.223 0.044 0.000 2.141 60 L HA -0.143 4.214 4.340 0.029 0.000 0.209 60 L C 2.890 179.781 176.870 0.036 0.000 1.094 60 L CA 0.877 55.734 54.840 0.028 0.000 0.763 60 L CB -0.555 41.518 42.059 0.024 0.000 0.908 60 L HN 0.425 nan 8.230 nan 0.000 0.437 61 A N -0.177 122.694 122.820 0.084 0.000 2.178 61 A HA 0.091 4.428 4.320 0.029 0.000 0.218 61 A C 1.861 179.477 177.584 0.054 0.000 1.157 61 A CA 1.237 53.357 52.037 0.139 0.000 0.689 61 A CB -0.533 18.621 19.000 0.256 0.000 0.787 61 A HN 0.587 nan 8.150 nan 0.000 0.465 62 G N -3.582 105.195 108.800 -0.038 0.000 2.184 62 G HA2 -0.281 3.696 3.960 0.029 0.000 0.206 62 G HA3 -0.281 3.696 3.960 0.029 0.000 0.206 62 G C 0.525 175.204 174.900 -0.369 0.000 0.995 62 G CA 0.510 45.461 45.100 -0.249 0.000 0.651 62 G HN 0.496 nan 8.290 nan 0.000 0.511 63 Y N 0.445 120.754 120.300 0.016 0.000 2.506 63 Y HA 0.648 5.212 4.550 0.023 0.000 0.287 63 Y C 2.086 177.995 175.900 0.015 0.000 1.147 63 Y CA 0.680 58.790 58.100 0.017 0.000 1.241 63 Y CB 0.115 38.587 38.460 0.020 0.000 1.279 63 Y HN 0.472 nan 8.280 nan 0.000 0.527 64 A N 1.390 124.309 122.820 0.164 0.000 2.354 64 A HA 0.273 4.611 4.320 0.029 0.000 0.269 64 A C 0.418 178.030 177.584 0.047 0.000 1.109 64 A CA 0.096 52.187 52.037 0.090 0.000 0.800 64 A CB -0.309 18.738 19.000 0.078 0.000 1.045 64 A HN 0.676 nan 8.150 nan 0.000 0.489 65 N N 0.380 119.093 118.700 0.022 0.000 2.143 65 N HA 0.122 4.879 4.740 0.029 0.000 0.229 65 N C -0.606 174.875 175.510 -0.048 0.000 1.294 65 N CA -0.239 52.807 53.050 -0.007 0.000 0.883 65 N CB 0.557 39.045 38.487 0.001 0.000 1.148 65 N HN 0.652 nan 8.380 nan 0.000 0.511 66 Q N 1.315 121.099 119.800 -0.027 0.000 2.274 66 Q HA 0.507 4.864 4.340 0.029 0.000 0.268 66 Q C -1.506 174.487 176.000 -0.011 0.000 1.015 66 Q CA -0.395 55.383 55.803 -0.042 0.000 0.775 66 Q CB 2.889 31.602 28.738 -0.042 0.000 1.256 66 Q HN 0.243 nan 8.270 nan 0.000 0.442 67 I N 1.413 121.981 120.570 -0.004 0.000 2.498 67 I HA 0.402 4.590 4.170 0.029 0.000 0.290 67 I C -0.581 175.550 176.117 0.023 0.000 1.032 67 I CA -0.589 60.724 61.300 0.021 0.000 1.073 67 I CB 2.183 40.209 38.000 0.043 0.000 1.251 67 I HN 0.531 nan 8.210 nan 0.000 0.426 68 E N 5.741 125.953 120.200 0.020 0.000 2.210 68 E HA 0.605 4.973 4.350 0.029 0.000 0.266 68 E C -1.833 174.776 176.600 0.014 0.000 0.883 68 E CA -0.633 55.777 56.400 0.016 0.000 0.761 68 E CB 2.575 32.275 29.700 -0.000 0.000 1.156 68 E HN 0.356 nan 8.360 nan 0.000 0.412 69 V N 4.628 124.547 119.914 0.008 0.000 2.407 69 V HA 0.348 4.485 4.120 0.029 0.000 0.291 69 V C -0.508 175.559 176.094 -0.045 0.000 1.018 69 V CA -0.756 61.528 62.300 -0.026 0.000 0.842 69 V CB 1.562 33.366 31.823 -0.032 0.000 0.996 69 V HN 0.474 nan 8.190 nan 0.000 0.426 70 V N 6.147 126.020 119.914 -0.069 0.000 2.448 70 V HA 0.499 4.636 4.120 0.029 0.000 0.295 70 V C -0.099 175.932 176.094 -0.104 0.000 1.025 70 V CA -0.516 61.749 62.300 -0.057 0.000 0.859 70 V CB 2.042 33.843 31.823 -0.037 0.000 0.988 70 V HN 0.713 nan 8.190 nan 0.000 0.431 71 I N 4.452 124.979 120.570 -0.071 0.000 2.281 71 I HA 0.325 4.512 4.170 0.029 0.000 0.293 71 I C 0.630 176.747 176.117 -0.001 0.000 1.085 71 I CA -0.065 61.189 61.300 -0.077 0.000 1.257 71 I CB 0.240 38.233 38.000 -0.011 0.000 1.430 71 I HN 0.674 nan 8.210 nan 0.000 0.489 72 E N 4.089 124.296 120.200 0.012 0.000 2.322 72 E HA 0.393 4.760 4.350 0.029 0.000 0.257 72 E C 0.509 177.162 176.600 0.087 0.000 1.155 72 E CA -0.812 55.609 56.400 0.034 0.000 0.936 72 E CB 0.490 30.192 29.700 0.003 0.000 1.130 72 E HN 0.556 nan 8.360 nan 0.000 0.465 73 K N 1.200 121.638 120.400 0.064 0.000 2.559 73 K HA -0.090 4.247 4.320 0.029 0.000 0.279 73 K C 0.215 176.938 176.600 0.204 0.000 0.967 73 K CA 0.722 57.065 56.287 0.094 0.000 1.000 73 K CB -0.505 32.025 32.500 0.050 0.000 0.890 73 K HN 0.719 nan 8.250 nan 0.000 0.501 74 D N -0.098 120.404 120.400 0.171 0.000 3.079 74 D HA -0.197 4.460 4.640 0.029 0.000 0.214 74 D C -0.113 176.280 176.300 0.155 0.000 1.145 74 D CA 1.537 55.650 54.000 0.189 0.000 0.958 74 D CB -1.719 39.263 40.800 0.304 0.000 1.117 74 D HN 0.947 nan 8.370 nan 0.000 0.416 75 N N -1.543 117.252 118.700 0.159 0.000 2.740 75 N HA -0.242 4.515 4.740 0.029 0.000 0.248 75 N C -0.612 174.952 175.510 0.090 0.000 1.062 75 N CA 1.116 54.258 53.050 0.154 0.000 0.704 75 N CB -1.273 37.292 38.487 0.131 0.000 0.968 75 N HN 0.460 nan 8.380 nan 0.000 0.547 76 W N 0.470 121.729 121.300 -0.069 0.000 2.137 76 W HA 0.347 5.023 4.660 0.027 0.000 0.344 76 W C 0.956 177.256 176.519 -0.364 0.000 1.286 76 W CA -0.048 57.186 57.345 -0.185 0.000 1.240 76 W CB 0.387 29.773 29.460 -0.123 0.000 1.141 76 W HN 0.005 nan 8.180 nan 0.000 0.579 77 I N 2.593 122.877 120.570 -0.476 0.000 2.474 77 I HA 0.282 4.469 4.170 0.029 0.000 0.294 77 I C -0.351 175.543 176.117 -0.370 0.000 1.005 77 I CA -1.361 59.550 61.300 -0.648 0.000 1.113 77 I CB 1.646 38.920 38.000 -1.209 0.000 1.289 77 I HN 0.340 nan 8.210 nan 0.000 0.436 78 K N 5.404 125.697 120.400 -0.178 0.000 2.426 78 K HA 0.645 4.982 4.320 0.029 0.000 0.254 78 K C -1.794 174.798 176.600 -0.013 0.000 0.936 78 K CA -0.450 55.818 56.287 -0.032 0.000 0.801 78 K CB 1.961 34.456 32.500 -0.008 0.000 1.139 78 K HN 0.376 nan 8.250 nan 0.000 0.424 79 V N 3.409 123.358 119.914 0.059 0.000 2.409 79 V HA 0.394 4.531 4.120 0.029 0.000 0.291 79 V C -0.571 175.567 176.094 0.073 0.000 1.020 79 V CA -0.635 61.702 62.300 0.061 0.000 0.848 79 V CB 1.704 33.582 31.823 0.092 0.000 0.990 79 V HN 0.844 nan 8.190 nan 0.000 0.430 80 T N 4.330 118.910 114.554 0.044 0.000 2.824 80 T HA 0.657 5.024 4.350 0.029 0.000 0.282 80 T C -0.836 173.879 174.700 0.025 0.000 0.993 80 T CA -0.582 61.539 62.100 0.035 0.000 0.967 80 T CB 1.566 70.435 68.868 0.002 0.000 0.960 80 T HN 0.964 nan 8.240 nan 0.000 0.441 81 D N 0.435 120.852 120.400 0.028 0.000 2.559 81 D HA 0.326 4.984 4.640 0.029 0.000 0.250 81 D C -0.272 176.033 176.300 0.008 0.000 1.135 81 D CA -1.092 52.922 54.000 0.023 0.000 0.955 81 D CB 0.777 41.603 40.800 0.043 0.000 1.442 81 D HN 0.539 nan 8.370 nan 0.000 0.471 82 N N -0.557 118.150 118.700 0.012 0.000 2.535 82 N HA 0.320 5.077 4.740 0.029 0.000 0.294 82 N C 0.431 175.974 175.510 0.055 0.000 1.408 82 N CA -1.010 52.047 53.050 0.012 0.000 0.927 82 N CB 0.940 39.426 38.487 -0.002 0.000 1.276 82 N HN 0.432 nan 8.380 nan 0.000 0.505 83 G N 1.106 109.946 108.800 0.067 0.000 2.580 83 G HA2 0.047 4.024 3.960 0.029 0.000 0.225 83 G HA3 0.047 4.024 3.960 0.029 0.000 0.225 83 G C 0.820 175.756 174.900 0.059 0.000 1.521 83 G CA -0.529 44.629 45.100 0.097 0.000 1.068 83 G HN 0.271 nan 8.290 nan 0.000 0.564 84 R N -0.553 119.938 120.500 -0.015 0.000 2.280 84 R HA 0.326 4.683 4.340 0.029 0.000 0.195 84 R C 0.941 177.233 176.300 -0.013 0.000 0.935 84 R CA 0.652 56.707 56.100 -0.075 0.000 1.033 84 R CB 0.146 30.280 30.300 -0.277 0.000 0.964 84 R HN 0.901 nan 8.270 nan 0.000 0.489 85 G N 1.601 110.413 108.800 0.019 0.000 2.895 85 G HA2 -0.200 3.777 3.960 0.029 0.000 0.686 85 G HA3 -0.200 3.777 3.960 0.029 0.000 0.686 85 G C -0.368 174.538 174.900 0.009 0.000 1.108 85 G CA -1.003 44.129 45.100 0.054 0.000 0.761 85 G HN 0.108 nan 8.290 nan 0.000 0.611 86 I N 3.540 124.123 120.570 0.022 0.000 2.668 86 I HA 0.096 4.283 4.170 0.029 0.000 0.285 86 I C -1.397 174.692 176.117 -0.047 0.000 1.168 86 I CA -1.197 60.098 61.300 -0.009 0.000 1.424 86 I CB 0.624 38.628 38.000 0.006 0.000 1.377 86 I HN 0.250 nan 8.210 nan 0.000 0.560 87 P HA -0.067 nan 4.420 nan 0.000 0.267 87 P C 0.528 177.750 177.300 -0.130 0.000 1.200 87 P CA 0.089 63.133 63.100 -0.093 0.000 0.772 87 P CB 0.531 32.188 31.700 -0.072 0.000 0.855 88 V N -1.442 118.349 119.914 -0.205 0.000 3.477 88 V HA 0.139 4.276 4.120 0.029 0.000 0.297 88 V C 0.341 176.326 176.094 -0.182 0.000 1.433 88 V CA -0.193 61.948 62.300 -0.266 0.000 1.052 88 V CB -0.579 30.875 31.823 -0.615 0.000 0.895 88 V HN 0.451 nan 8.190 nan 0.000 0.438 89 D N 1.459 121.784 120.400 -0.125 0.000 2.414 89 D HA 0.077 4.734 4.640 0.029 0.000 0.242 89 D C 0.082 176.352 176.300 -0.051 0.000 1.129 89 D CA -0.387 53.569 54.000 -0.074 0.000 0.885 89 D CB 1.617 42.386 40.800 -0.052 0.000 1.198 89 D HN 0.103 nan 8.370 nan 0.000 0.437 90 I N 1.239 121.789 120.570 -0.032 0.000 2.598 90 I HA -0.081 4.106 4.170 0.029 0.000 0.284 90 I C 1.092 177.199 176.117 -0.018 0.000 1.140 90 I CA 0.309 61.597 61.300 -0.020 0.000 1.420 90 I CB -0.140 37.855 38.000 -0.009 0.000 1.387 90 I HN 0.506 nan 8.210 nan 0.000 0.553 91 Q N 5.087 124.877 119.800 -0.017 0.000 2.369 91 Q HA 0.173 4.530 4.340 0.029 0.000 0.247 91 Q C 0.295 176.289 176.000 -0.009 0.000 1.083 91 Q CA -0.250 55.545 55.803 -0.014 0.000 0.905 91 Q CB 0.335 29.064 28.738 -0.014 0.000 1.305 91 Q HN 0.736 nan 8.270 nan 0.000 0.465 92 E N 2.984 123.179 120.200 -0.008 0.000 2.175 92 E HA 0.191 4.558 4.350 0.029 0.000 0.247 92 E C 0.424 177.021 176.600 -0.004 0.000 1.259 92 E CA 0.813 57.211 56.400 -0.005 0.000 0.969 92 E CB -0.343 29.355 29.700 -0.004 0.000 1.051 92 E HN 0.847 nan 8.360 nan 0.000 0.448 93 K N 1.027 121.425 120.400 -0.004 0.000 2.387 93 K HA 0.145 4.483 4.320 0.029 0.000 0.166 93 K C 1.549 178.147 176.600 -0.003 0.000 2.438 93 K CA 1.099 57.383 56.287 -0.004 0.000 1.319 93 K CB -0.792 31.705 32.500 -0.005 0.000 2.710 93 K HN 0.901 nan 8.250 nan 0.000 0.450 94 M N -2.537 117.061 119.600 -0.003 0.000 2.312 94 M HA 0.412 4.910 4.480 0.029 0.000 0.260 94 M C 1.557 177.856 176.300 -0.002 0.000 1.253 94 M CA 2.190 57.489 55.300 -0.002 0.000 1.114 94 M CB 1.239 33.838 32.600 -0.003 0.000 1.660 94 M HN 1.443 nan 8.290 nan 0.000 0.581 95 G N 2.093 110.892 108.800 -0.003 0.000 2.168 95 G HA2 -0.129 3.849 3.960 0.029 0.000 0.197 95 G HA3 -0.129 3.849 3.960 0.029 0.000 0.197 95 G C -0.464 174.435 174.900 -0.002 0.000 0.997 95 G CA -0.319 44.780 45.100 -0.001 0.000 0.658 95 G HN 0.416 nan 8.290 nan 0.000 0.513 96 R N 0.434 120.931 120.500 -0.004 0.000 2.457 96 R HA 0.545 4.902 4.340 0.029 0.000 0.284 96 R C -2.585 173.709 176.300 -0.010 0.000 1.024 96 R CA -2.700 53.397 56.100 -0.004 0.000 1.025 96 R CB 0.025 30.324 30.300 -0.002 0.000 1.063 96 R HN 0.093 nan 8.270 nan 0.000 0.493 97 P HA -0.001 nan 4.420 nan 0.000 0.266 97 P C 0.256 177.539 177.300 -0.029 0.000 1.195 97 P CA 0.257 63.339 63.100 -0.030 0.000 0.768 97 P CB 0.556 32.235 31.700 -0.035 0.000 0.838 98 A N 3.448 126.242 122.820 -0.042 0.000 1.917 98 A HA -0.209 4.129 4.320 0.029 0.000 0.219 98 A C 2.159 179.723 177.584 -0.033 0.000 1.182 98 A CA 2.268 54.282 52.037 -0.038 0.000 0.633 98 A CB -1.650 17.322 19.000 -0.047 0.000 0.819 98 A HN 0.471 nan 8.150 nan 0.000 0.448 99 V N 0.005 119.897 119.914 -0.037 0.000 2.427 99 V HA -0.244 3.893 4.120 0.029 0.000 0.248 99 V C 2.348 178.451 176.094 0.015 0.000 1.051 99 V CA 2.807 65.097 62.300 -0.016 0.000 1.048 99 V CB -0.399 31.417 31.823 -0.012 0.000 0.666 99 V HN 0.804 nan 8.190 nan 0.000 0.456 100 E N -0.442 119.778 120.200 0.033 0.000 2.051 100 E HA -0.185 4.183 4.350 0.029 0.000 0.192 100 E C 2.172 178.788 176.600 0.028 0.000 0.991 100 E CA 1.973 58.421 56.400 0.079 0.000 0.799 100 E CB -0.126 29.606 29.700 0.052 0.000 0.748 100 E HN 0.493 nan 8.360 nan 0.000 0.449 101 V N 1.302 121.216 119.914 0.001 0.000 2.324 101 V HA -0.299 3.839 4.120 0.029 0.000 0.250 101 V C 2.401 178.474 176.094 -0.035 0.000 1.060 101 V CA 1.953 64.243 62.300 -0.015 0.000 1.042 101 V CB -0.442 31.370 31.823 -0.017 0.000 0.650 101 V HN 0.349 nan 8.190 nan 0.000 0.450 102 I N -1.015 119.530 120.570 -0.041 0.000 2.286 102 I HA -0.173 4.014 4.170 0.029 0.000 0.245 102 I C 2.282 178.338 176.117 -0.102 0.000 1.104 102 I CA 0.934 62.199 61.300 -0.058 0.000 1.397 102 I CB -0.303 37.669 38.000 -0.048 0.000 1.072 102 I HN 0.229 nan 8.210 nan 0.000 0.417 103 L N 0.584 121.723 121.223 -0.140 0.000 2.093 103 L HA -0.063 4.295 4.340 0.029 0.000 0.208 103 L C 1.749 178.437 176.870 -0.303 0.000 1.085 103 L CA 1.470 56.130 54.840 -0.301 0.000 0.755 103 L CB -1.586 40.151 42.059 -0.536 0.000 0.904 103 L HN 0.418 nan 8.230 nan 0.000 0.435 129 S N 1.905 117.510 115.700 -0.159 0.000 2.505 129 S HA 0.363 4.850 4.470 0.029 0.000 0.276 129 S C 1.544 176.037 174.600 -0.179 0.000 1.274 129 S CA -0.392 57.710 58.200 -0.163 0.000 1.053 129 S CB 0.775 63.851 63.200 -0.207 0.000 0.919 129 S HN 0.148 nan 8.310 nan 0.000 0.490 130 V N 6.150 125.973 119.914 -0.151 0.000 2.343 130 V HA -0.137 4.000 4.120 0.029 0.000 0.247 130 V C 2.412 178.416 176.094 -0.150 0.000 1.051 130 V CA 1.954 64.157 62.300 -0.162 0.000 1.036 130 V CB -0.812 30.970 31.823 -0.068 0.000 0.654 130 V HN 0.844 nan 8.190 nan 0.000 0.451 131 V N 0.783 120.589 119.914 -0.180 0.000 2.287 131 V HA -0.310 3.828 4.120 0.029 0.000 0.248 131 V C 2.432 178.351 176.094 -0.291 0.000 1.053 131 V CA 2.516 64.637 62.300 -0.298 0.000 1.027 131 V CB -0.994 30.543 31.823 -0.476 0.000 0.646 131 V HN 0.621 nan 8.190 nan 0.000 0.447 132 N N 0.529 119.070 118.700 -0.265 0.000 2.104 132 N HA -0.153 4.604 4.740 0.029 0.000 0.190 132 N C 1.765 177.180 175.510 -0.158 0.000 1.024 132 N CA 1.837 54.744 53.050 -0.238 0.000 0.853 132 N CB -0.395 37.886 38.487 -0.344 0.000 1.008 132 N HN 0.441 nan 8.380 nan 0.000 0.424 133 A N 0.276 123.000 122.820 -0.159 0.000 1.933 133 A HA -0.027 4.310 4.320 0.029 0.000 0.218 133 A C 1.844 179.381 177.584 -0.079 0.000 1.175 133 A CA 1.029 52.989 52.037 -0.128 0.000 0.628 133 A CB -0.522 18.371 19.000 -0.178 0.000 0.814 133 A HN 0.359 nan 8.150 nan 0.000 0.444 134 L N -0.025 121.166 121.223 -0.054 0.000 2.728 134 L HA 0.201 4.559 4.340 0.029 0.000 0.235 134 L C -0.180 176.761 176.870 0.119 0.000 1.197 134 L CA -0.270 54.600 54.840 0.049 0.000 0.992 134 L CB 0.141 42.277 42.059 0.129 0.000 1.263 134 L HN 0.067 nan 8.230 nan 0.000 0.484 135 S N 0.254 115.968 115.700 0.024 0.000 2.478 135 S HA 0.160 4.647 4.470 0.029 0.000 0.312 135 S C 0.966 175.576 174.600 0.017 0.000 1.094 135 S CA -0.696 57.527 58.200 0.038 0.000 1.081 135 S CB 1.767 64.987 63.200 0.033 0.000 1.007 135 S HN 0.352 nan 8.310 nan 0.000 0.475 136 Q N 1.534 121.333 119.800 -0.002 0.000 2.291 136 Q HA 0.026 4.384 4.340 0.029 0.000 0.205 136 Q C -0.496 175.505 176.000 0.001 0.000 0.970 136 Q CA 1.050 56.849 55.803 -0.007 0.000 0.876 136 Q CB 0.006 28.731 28.738 -0.021 0.000 0.935 136 Q HN 0.516 nan 8.270 nan 0.000 0.455 137 D N 0.207 120.585 120.400 -0.037 0.000 2.753 137 D HA 0.550 5.208 4.640 0.029 0.000 0.224 137 D C -1.668 174.706 176.300 0.124 0.000 1.213 137 D CA -0.557 53.480 54.000 0.061 0.000 0.833 137 D CB 2.546 43.421 40.800 0.125 0.000 1.607 137 D HN 0.085 nan 8.370 nan 0.000 0.463 138 L N 0.787 122.173 121.223 0.272 0.000 2.513 138 L HA 0.398 4.755 4.340 0.029 0.000 0.261 138 L C -1.588 175.528 176.870 0.410 0.000 0.945 138 L CA -0.363 54.690 54.840 0.354 0.000 0.848 138 L CB 2.388 44.571 42.059 0.207 0.000 1.334 138 L HN 0.308 nan 8.230 nan 0.000 0.407 139 E N 3.199 123.654 120.200 0.425 0.000 2.266 139 E HA 0.601 4.969 4.350 0.029 0.000 0.268 139 E C -1.631 175.151 176.600 0.303 0.000 0.879 139 E CA -0.814 55.788 56.400 0.336 0.000 0.762 139 E CB 3.371 33.323 29.700 0.421 0.000 1.199 139 E HN 0.314 nan 8.360 nan 0.000 0.422 140 V N 3.430 123.457 119.914 0.189 0.000 2.656 140 V HA 0.478 4.615 4.120 0.029 0.000 0.307 140 V C -1.904 174.257 176.094 0.112 0.000 1.051 140 V CA -0.506 61.919 62.300 0.208 0.000 0.893 140 V CB 0.989 32.932 31.823 0.200 0.000 0.999 140 V HN 0.608 nan 8.190 nan 0.000 0.426 141 Y N 4.344 124.817 120.300 0.290 0.000 2.331 141 Y HA 0.661 5.227 4.550 0.027 0.000 0.334 141 Y C -0.028 176.022 175.900 0.250 0.000 0.960 141 Y CA -0.785 57.469 58.100 0.256 0.000 1.130 141 Y CB 2.230 40.800 38.460 0.183 0.000 1.164 141 Y HN 0.411 nan 8.280 nan 0.000 0.458 142 V N 3.937 124.067 119.914 0.360 0.000 2.417 142 V HA 0.284 4.421 4.120 0.029 0.000 0.291 142 V C -0.350 175.927 176.094 0.306 0.000 1.024 142 V CA -0.890 61.607 62.300 0.329 0.000 0.861 142 V CB 0.979 32.932 31.823 0.218 0.000 0.985 142 V HN 0.732 nan 8.190 nan 0.000 0.436 143 H N 6.024 125.222 119.070 0.214 0.000 2.640 143 H HA 0.639 5.212 4.556 0.028 0.000 0.297 143 H C -0.199 175.233 175.328 0.173 0.000 1.073 143 H CA -0.408 55.750 56.048 0.183 0.000 1.305 143 H CB 1.034 30.863 29.762 0.112 0.000 1.404 143 H HN 0.524 nan 8.280 nan 0.000 0.459 144 R N 1.740 122.425 120.500 0.309 0.000 2.692 144 R HA 0.108 4.466 4.340 0.029 0.000 0.269 144 R C -0.219 176.238 176.300 0.262 0.000 1.030 144 R CA -1.040 55.198 56.100 0.230 0.000 0.882 144 R CB 1.393 31.776 30.300 0.139 0.000 1.250 144 R HN 0.663 nan 8.270 nan 0.000 0.465 145 N N 1.539 120.337 118.700 0.164 0.000 2.725 145 N HA -0.199 4.559 4.740 0.029 0.000 0.249 145 N C -0.836 174.741 175.510 0.112 0.000 1.103 145 N CA 1.556 54.692 53.050 0.144 0.000 0.707 145 N CB -0.904 37.709 38.487 0.210 0.000 1.043 145 N HN 0.842 nan 8.380 nan 0.000 0.553 146 E N -2.913 117.346 120.200 0.099 0.000 2.805 146 E HA -0.212 4.156 4.350 0.029 0.000 0.266 146 E C -0.479 176.129 176.600 0.014 0.000 1.092 146 E CA 1.800 58.238 56.400 0.063 0.000 0.781 146 E CB -1.544 28.181 29.700 0.043 0.000 1.379 146 E HN 0.645 nan 8.360 nan 0.000 0.433 147 T N -0.426 114.129 114.554 0.000 0.000 2.907 147 T HA 0.715 5.082 4.350 0.029 0.000 0.292 147 T C 0.366 174.890 174.700 -0.294 0.000 1.043 147 T CA -0.725 61.249 62.100 -0.211 0.000 1.003 147 T CB 1.566 70.172 68.868 -0.436 0.000 1.084 147 T HN 0.059 nan 8.240 nan 0.000 0.483 148 I N 2.567 122.893 120.570 -0.406 0.000 2.339 148 I HA 0.379 4.566 4.170 0.029 0.000 0.290 148 I C -1.036 174.892 176.117 -0.315 0.000 0.994 148 I CA -0.789 60.298 61.300 -0.355 0.000 1.191 148 I CB 0.721 38.534 38.000 -0.310 0.000 1.343 148 I HN 0.591 nan 8.210 nan 0.000 0.458 149 Y N 4.725 125.036 120.300 0.018 0.000 2.387 149 Y HA 0.481 5.049 4.550 0.031 0.000 0.336 149 Y C 0.124 176.102 175.900 0.130 0.000 1.067 149 Y CA -0.588 57.555 58.100 0.071 0.000 1.114 149 Y CB 1.436 39.927 38.460 0.051 0.000 1.208 149 Y HN 0.489 nan 8.280 nan 0.000 0.458 150 H N 2.462 121.604 119.070 0.120 0.000 2.806 150 H HA 0.477 5.050 4.556 0.028 0.000 0.367 150 H C -1.697 173.658 175.328 0.045 0.000 1.136 150 H CA -0.694 55.321 56.048 -0.055 0.000 1.178 150 H CB 2.232 31.911 29.762 -0.140 0.000 1.718 150 H HN 0.806 nan 8.280 nan 0.000 0.540 151 Q N 2.646 122.037 119.800 -0.680 0.000 2.435 151 Q HA 0.618 4.976 4.340 0.029 0.000 0.282 151 Q C -2.106 173.206 176.000 -1.146 0.000 1.020 151 Q CA -0.761 54.477 55.803 -0.942 0.000 0.820 151 Q CB 2.716 31.081 28.738 -0.622 0.000 1.436 151 Q HN 0.726 nan 8.270 nan 0.000 0.395 152 A N 1.697 123.621 122.820 -1.493 0.000 2.423 152 A HA 0.884 5.221 4.320 0.029 0.000 0.304 152 A C -1.993 175.002 177.584 -0.981 0.000 1.104 152 A CA -0.353 51.179 52.037 -0.841 0.000 0.757 152 A CB 1.077 19.849 19.000 -0.380 0.000 1.313 152 A HN 0.602 nan 8.150 nan 0.000 0.423 153 Y N -0.282 119.911 120.300 -0.179 0.000 2.581 153 Y HA 0.633 5.206 4.550 0.037 0.000 0.345 153 Y C -0.127 175.745 175.900 -0.047 0.000 1.036 153 Y CA -0.808 57.216 58.100 -0.128 0.000 1.042 153 Y CB 2.332 40.729 38.460 -0.105 0.000 1.289 153 Y HN 0.569 nan 8.280 nan 0.000 0.471 154 K N 1.226 121.692 120.400 0.111 0.000 2.545 154 K HA 0.354 4.691 4.320 0.029 0.000 0.252 154 K C -0.985 175.647 176.600 0.052 0.000 0.948 154 K CA -1.036 55.296 56.287 0.075 0.000 0.827 154 K CB 1.613 34.143 32.500 0.050 0.000 1.128 154 K HN 0.569 nan 8.250 nan 0.000 0.429 155 K N 1.312 121.733 120.400 0.034 0.000 3.156 155 K HA -0.287 4.051 4.320 0.029 0.000 0.266 155 K C 0.598 177.193 176.600 -0.008 0.000 0.966 155 K CA 0.711 57.000 56.287 0.003 0.000 0.719 155 K CB -1.534 30.964 32.500 -0.002 0.000 1.333 155 K HN 1.208 nan 8.250 nan 0.000 0.468 156 G N -1.573 107.223 108.800 -0.007 0.000 2.184 156 G HA2 -0.325 3.653 3.960 0.029 0.000 0.264 156 G HA3 -0.325 3.653 3.960 0.029 0.000 0.264 156 G C 0.155 175.084 174.900 0.049 0.000 0.975 156 G CA 0.176 45.250 45.100 -0.042 0.000 0.642 156 G HN 0.304 nan 8.290 nan 0.000 0.536 157 V N 1.994 121.962 119.914 0.090 0.000 2.370 157 V HA 0.464 4.601 4.120 0.029 0.000 0.279 157 V C -1.848 174.297 176.094 0.084 0.000 1.029 157 V CA -1.856 60.493 62.300 0.082 0.000 0.870 157 V CB 1.707 33.547 31.823 0.027 0.000 0.984 157 V HN 0.065 nan 8.190 nan 0.000 0.451 158 P HA 0.103 nan 4.420 nan 0.000 0.267 158 P C 0.250 177.374 177.300 -0.295 0.000 1.205 158 P CA 0.073 62.995 63.100 -0.296 0.000 0.765 158 P CB 0.504 32.077 31.700 -0.211 0.000 0.828 159 Q N 2.149 121.662 119.800 -0.479 0.000 2.408 159 Q HA 0.194 4.551 4.340 0.029 0.000 0.205 159 Q C 0.273 176.225 176.000 -0.081 0.000 0.919 159 Q CA 0.718 56.377 55.803 -0.240 0.000 0.932 159 Q CB -0.071 28.571 28.738 -0.160 0.000 1.058 159 Q HN 0.611 nan 8.270 nan 0.000 0.517 160 F N -3.075 116.759 119.950 -0.195 0.000 2.842 160 F HA 0.363 4.909 4.527 0.032 0.000 0.319 160 F C -1.427 174.277 175.800 -0.160 0.000 1.159 160 F CA -1.769 56.143 58.000 -0.146 0.000 0.902 160 F CB 0.351 39.276 39.000 -0.125 0.000 1.311 160 F HN -0.359 nan 8.300 nan 0.000 0.453 161 D N 2.153 122.677 120.400 0.206 0.000 2.424 161 D HA 0.180 4.838 4.640 0.029 0.000 0.244 161 D C 0.058 176.468 176.300 0.183 0.000 1.134 161 D CA 0.068 54.133 54.000 0.109 0.000 0.881 161 D CB 1.319 42.169 40.800 0.082 0.000 1.191 161 D HN 0.718 nan 8.370 nan 0.000 0.445 162 L N 2.932 124.194 121.223 0.066 0.000 2.706 162 L HA -0.151 4.206 4.340 0.029 0.000 0.282 162 L C 0.461 177.432 176.870 0.168 0.000 1.219 162 L CA 0.910 55.810 54.840 0.101 0.000 0.935 162 L CB -0.220 41.883 42.059 0.073 0.000 1.204 162 L HN 0.367 nan 8.230 nan 0.000 0.491 163 K N 3.863 124.383 120.400 0.200 0.000 2.371 163 K HA 0.558 4.896 4.320 0.029 0.000 0.251 163 K C -0.961 175.704 176.600 0.109 0.000 0.934 163 K CA -0.835 55.530 56.287 0.131 0.000 0.798 163 K CB 1.565 34.094 32.500 0.049 0.000 1.204 163 K HN 0.496 nan 8.250 nan 0.000 0.427 164 E N 1.548 121.758 120.200 0.017 0.000 2.316 164 E HA 0.054 4.422 4.350 0.029 0.000 0.275 164 E C 0.444 176.998 176.600 -0.077 0.000 1.029 164 E CA -0.456 55.864 56.400 -0.133 0.000 0.871 164 E CB 1.252 30.834 29.700 -0.196 0.000 1.022 164 E HN 0.566 nan 8.360 nan 0.000 0.418 165 V N -0.436 119.429 119.914 -0.082 0.000 3.451 165 V HA 0.495 4.633 4.120 0.029 0.000 0.288 165 V C 0.524 176.581 176.094 -0.061 0.000 1.502 165 V CA 0.387 62.666 62.300 -0.035 0.000 1.026 165 V CB 0.536 32.384 31.823 0.041 0.000 0.840 165 V HN 0.662 nan 8.190 nan 0.000 0.437 166 G N 0.433 109.169 108.800 -0.108 0.000 2.490 166 G HA2 0.582 4.559 3.960 0.029 0.000 0.308 166 G HA3 0.582 4.559 3.960 0.029 0.000 0.308 166 G C -0.779 174.047 174.900 -0.124 0.000 1.286 166 G CA 0.265 45.307 45.100 -0.097 0.000 0.825 166 G HN 0.682 nan 8.290 nan 0.000 0.479 167 T N -3.039 111.464 114.554 -0.084 0.000 2.907 167 T HA 0.827 5.195 4.350 0.029 0.000 0.290 167 T C -0.579 174.107 174.700 -0.023 0.000 1.066 167 T CA -0.392 61.668 62.100 -0.066 0.000 1.012 167 T CB 2.130 70.974 68.868 -0.040 0.000 1.184 167 T HN 1.393 nan 8.240 nan 0.000 0.522 168 T N -0.019 114.544 114.554 0.016 0.000 2.957 168 T HA 0.410 4.778 4.350 0.029 0.000 0.336 168 T C -1.262 173.488 174.700 0.083 0.000 1.462 168 T CA -0.431 61.724 62.100 0.092 0.000 1.073 168 T CB 1.515 70.522 68.868 0.230 0.000 1.319 168 T HN 0.831 nan 8.240 nan 0.000 0.485 169 D N 1.980 122.428 120.400 0.080 0.000 2.402 169 D HA 0.266 4.923 4.640 0.029 0.000 0.216 169 D C 0.227 176.567 176.300 0.068 0.000 1.128 169 D CA -0.151 53.886 54.000 0.062 0.000 0.833 169 D CB 0.316 41.140 40.800 0.040 0.000 0.971 169 D HN 0.405 nan 8.370 nan 0.000 0.503 170 K N -0.305 120.152 120.400 0.096 0.000 2.306 170 K HA 0.620 4.957 4.320 0.029 0.000 0.236 170 K C -0.191 176.480 176.600 0.119 0.000 1.013 170 K CA -0.822 55.505 56.287 0.066 0.000 0.857 170 K CB 1.819 34.308 32.500 -0.018 0.000 1.214 170 K HN 0.056 nan 8.250 nan 0.000 0.449 171 T N -1.981 112.622 114.554 0.083 0.000 2.908 171 T HA 0.867 5.234 4.350 0.029 0.000 0.290 171 T C 0.107 174.845 174.700 0.064 0.000 1.034 171 T CA -0.645 61.529 62.100 0.122 0.000 1.010 171 T CB 1.850 70.775 68.868 0.095 0.000 1.068 171 T HN 0.812 nan 8.240 nan 0.000 0.481 172 G N 0.386 109.255 108.800 0.116 0.000 2.343 172 G HA2 0.473 4.451 3.960 0.029 0.000 0.289 172 G HA3 0.473 4.451 3.960 0.029 0.000 0.289 172 G C -1.329 173.661 174.900 0.151 0.000 1.295 172 G CA -0.678 44.464 45.100 0.071 0.000 0.869 172 G HN 0.902 nan 8.290 nan 0.000 0.522 173 T N -0.293 114.336 114.554 0.124 0.000 2.886 173 T HA 0.653 5.021 4.350 0.029 0.000 0.292 173 T C -0.732 174.071 174.700 0.172 0.000 1.012 173 T CA -0.451 61.754 62.100 0.176 0.000 0.982 173 T CB 1.968 70.913 68.868 0.128 0.000 1.018 173 T HN 0.829 nan 8.240 nan 0.000 0.451 174 V N 4.196 124.262 119.914 0.253 0.000 2.495 174 V HA 0.566 4.704 4.120 0.029 0.000 0.298 174 V C -0.743 175.526 176.094 0.292 0.000 1.031 174 V CA -0.868 61.581 62.300 0.248 0.000 0.871 174 V CB 1.682 33.669 31.823 0.274 0.000 0.988 174 V HN 0.725 nan 8.190 nan 0.000 0.432 175 I N 4.950 125.667 120.570 0.245 0.000 2.447 175 I HA 0.540 4.728 4.170 0.029 0.000 0.287 175 I C -0.090 176.215 176.117 0.314 0.000 1.023 175 I CA -0.496 60.972 61.300 0.280 0.000 1.083 175 I CB 1.954 40.097 38.000 0.237 0.000 1.245 175 I HN 0.559 nan 8.210 nan 0.000 0.434 176 R N 6.616 127.343 120.500 0.379 0.000 2.445 176 R HA 0.715 5.073 4.340 0.029 0.000 0.308 176 R C -1.168 175.476 176.300 0.574 0.000 0.961 176 R CA -0.595 55.749 56.100 0.407 0.000 0.862 176 R CB 2.102 32.636 30.300 0.388 0.000 1.144 176 R HN 0.516 nan 8.270 nan 0.000 0.447 177 F N -0.646 119.489 119.950 0.308 0.000 2.591 177 F HA 0.544 5.092 4.527 0.036 0.000 0.309 177 F C -1.067 174.568 175.800 -0.276 0.000 1.098 177 F CA -1.322 56.703 58.000 0.043 0.000 0.937 177 F CB 1.631 40.620 39.000 -0.018 0.000 1.250 177 F HN 0.197 nan 8.300 nan 0.000 0.447 178 K N 2.947 122.965 120.400 -0.637 0.000 2.307 178 K HA 0.784 5.121 4.320 0.029 0.000 0.263 178 K C -0.282 176.187 176.600 -0.218 0.000 0.973 178 K CA -0.690 55.161 56.287 -0.726 0.000 0.846 178 K CB 1.544 33.243 32.500 -1.335 0.000 1.100 178 K HN 1.051 nan 8.250 nan 0.000 0.438 179 A N 3.410 126.184 122.820 -0.076 0.000 2.520 179 A HA -0.023 4.314 4.320 0.029 0.000 0.235 179 A C -0.130 177.472 177.584 0.030 0.000 1.065 179 A CA 0.062 52.084 52.037 -0.025 0.000 0.764 179 A CB 0.118 18.895 19.000 -0.371 0.000 1.002 179 A HN 0.858 nan 8.150 nan 0.000 0.502 180 D N 2.025 122.538 120.400 0.188 0.000 2.346 180 D HA 0.206 4.864 4.640 0.029 0.000 0.260 180 D C 1.506 177.920 176.300 0.190 0.000 1.252 180 D CA 0.964 55.046 54.000 0.137 0.000 0.895 180 D CB 0.840 41.702 40.800 0.103 0.000 1.097 180 D HN 0.538 nan 8.370 nan 0.000 0.489 181 G N 3.655 112.505 108.800 0.084 0.000 2.462 181 G HA2 -0.245 3.733 3.960 0.029 0.000 0.220 181 G HA3 -0.245 3.733 3.960 0.029 0.000 0.220 181 G C 1.119 176.053 174.900 0.057 0.000 1.121 181 G CA 0.331 45.476 45.100 0.075 0.000 0.758 181 G HN 0.596 nan 8.290 nan 0.000 0.559 182 E N -0.246 119.972 120.200 0.030 0.000 2.478 182 E HA 0.035 4.402 4.350 0.029 0.000 0.198 182 E C 1.849 178.422 176.600 -0.045 0.000 1.046 182 E CA 0.104 56.501 56.400 -0.005 0.000 0.870 182 E CB 0.120 29.815 29.700 -0.008 0.000 0.818 182 E HN 0.430 nan 8.360 nan 0.000 0.527 183 I N -0.616 119.915 120.570 -0.065 0.000 3.300 183 I HA -0.003 4.185 4.170 0.029 0.000 0.279 183 I C 0.670 176.544 176.117 -0.405 0.000 1.172 183 I CA 0.562 61.701 61.300 -0.268 0.000 1.431 183 I CB -0.045 37.703 38.000 -0.421 0.000 1.240 183 I HN -0.014 nan 8.210 nan 0.000 0.453 184 F N 2.880 122.805 119.950 -0.042 0.000 2.753 184 F HA 0.147 4.689 4.527 0.024 0.000 0.314 184 F C 0.936 176.706 175.800 -0.049 0.000 1.215 184 F CA -0.648 57.322 58.000 -0.049 0.000 1.243 184 F CB -0.305 38.649 39.000 -0.075 0.000 1.400 184 F HN -0.100 nan 8.300 nan 0.000 0.548 185 T N -2.418 112.163 114.554 0.044 0.000 2.752 185 T HA 0.434 4.801 4.350 0.029 0.000 0.295 185 T C 0.402 175.122 174.700 0.032 0.000 0.923 185 T CA 0.159 62.276 62.100 0.028 0.000 1.112 185 T CB 1.789 70.656 68.868 -0.002 0.000 0.884 185 T HN 0.724 nan 8.240 nan 0.000 0.525 186 E N 1.640 121.860 120.200 0.034 0.000 1.781 186 E HA -0.073 4.294 4.350 0.029 0.000 0.247 186 E C -0.372 176.243 176.600 0.025 0.000 1.036 186 E CA 0.450 56.869 56.400 0.032 0.000 1.730 186 E CB -0.672 29.056 29.700 0.046 0.000 3.862 186 E HN 0.791 nan 8.360 nan 0.000 0.915 187 T N -0.389 114.179 114.554 0.025 0.000 3.097 187 T HA 0.406 4.773 4.350 0.029 0.000 0.332 187 T C -0.436 174.209 174.700 -0.091 0.000 1.269 187 T CA 0.207 62.293 62.100 -0.024 0.000 1.076 187 T CB 1.495 70.348 68.868 -0.025 0.000 1.209 187 T HN 0.291 nan 8.240 nan 0.000 0.474 188 T N 1.067 115.532 114.554 -0.148 0.000 3.215 188 T HA 0.443 4.810 4.350 0.029 0.000 0.271 188 T C 0.070 174.517 174.700 -0.423 0.000 1.012 188 T CA -0.260 61.655 62.100 -0.309 0.000 0.899 188 T CB -0.119 68.630 68.868 -0.199 0.000 1.089 188 T HN 0.365 nan 8.240 nan 0.000 0.552 189 V N 2.356 122.078 119.914 -0.320 0.000 2.394 189 V HA 0.441 4.578 4.120 0.029 0.000 0.282 189 V C -0.506 175.423 176.094 -0.275 0.000 1.031 189 V CA -1.250 60.917 62.300 -0.223 0.000 0.881 189 V CB 0.302 32.089 31.823 -0.060 0.000 0.982 189 V HN 0.431 nan 8.190 nan 0.000 0.451 190 Y N 2.766 123.014 120.300 -0.088 0.000 2.314 190 Y HA 0.211 4.777 4.550 0.027 0.000 0.334 190 Y C 0.781 176.786 175.900 0.176 0.000 1.266 190 Y CA 0.031 58.093 58.100 -0.063 0.000 1.391 190 Y CB 0.598 38.980 38.460 -0.130 0.000 1.306 190 Y HN 0.676 nan 8.280 nan 0.000 0.558 191 N N 0.791 119.854 118.700 0.605 0.000 2.476 191 N HA 0.085 4.843 4.740 0.029 0.000 0.257 191 N C 0.187 175.884 175.510 0.313 0.000 0.970 191 N CA -0.384 52.885 53.050 0.363 0.000 0.938 191 N CB 0.373 39.000 38.487 0.232 0.000 1.144 191 N HN 0.671 nan 8.380 nan 0.000 0.500 192 Y N 3.229 123.631 120.300 0.169 0.000 2.081 192 Y HA -0.277 4.293 4.550 0.033 0.000 0.280 192 Y C 2.395 178.373 175.900 0.130 0.000 1.163 192 Y CA 2.875 61.057 58.100 0.137 0.000 1.135 192 Y CB -0.314 38.207 38.460 0.101 0.000 0.970 192 Y HN 0.763 nan 8.280 nan 0.000 0.498 193 E N -0.687 119.695 120.200 0.303 0.000 2.118 193 E HA -0.220 4.147 4.350 0.029 0.000 0.195 193 E C 1.994 178.648 176.600 0.089 0.000 0.992 193 E CA 2.112 58.632 56.400 0.198 0.000 0.804 193 E CB -1.574 28.223 29.700 0.162 0.000 0.741 193 E HN 0.616 nan 8.360 nan 0.000 0.458 194 T N 0.751 115.346 114.554 0.068 0.000 2.674 194 T HA -0.046 4.322 4.350 0.029 0.000 0.265 194 T C 2.179 176.960 174.700 0.136 0.000 1.039 194 T CA 1.324 63.439 62.100 0.025 0.000 1.150 194 T CB -0.327 68.430 68.868 -0.186 0.000 0.864 194 T HN 0.363 nan 8.240 nan 0.000 0.427 195 L N 0.908 122.221 121.223 0.150 0.000 2.012 195 L HA -0.182 4.176 4.340 0.029 0.000 0.210 195 L C 2.974 179.917 176.870 0.122 0.000 1.073 195 L CA 1.593 56.561 54.840 0.214 0.000 0.748 195 L CB -0.659 41.392 42.059 -0.013 0.000 0.891 195 L HN 0.356 nan 8.230 nan 0.000 0.431 196 Q N 0.179 119.923 119.800 -0.093 0.000 2.061 196 Q HA -0.317 4.041 4.340 0.029 0.000 0.204 196 Q C 2.255 178.233 176.000 -0.036 0.000 0.984 196 Q CA 2.150 57.908 55.803 -0.074 0.000 0.846 196 Q CB -0.144 28.555 28.738 -0.064 0.000 0.902 196 Q HN 0.505 nan 8.270 nan 0.000 0.421 197 Q N -0.270 119.524 119.800 -0.011 0.000 2.084 197 Q HA -0.231 4.127 4.340 0.029 0.000 0.202 197 Q C 2.106 178.034 176.000 -0.121 0.000 0.978 197 Q CA 1.659 57.429 55.803 -0.056 0.000 0.844 197 Q CB -0.015 28.707 28.738 -0.026 0.000 0.898 197 Q HN 0.136 nan 8.270 nan 0.000 0.426 198 R N 0.251 120.689 120.500 -0.104 0.000 2.119 198 R HA 0.016 4.373 4.340 0.029 0.000 0.222 198 R C 1.932 178.091 176.300 -0.235 0.000 1.088 198 R CA 0.945 56.872 56.100 -0.288 0.000 0.984 198 R CB -0.333 29.564 30.300 -0.671 0.000 0.884 198 R HN 0.335 nan 8.270 nan 0.000 0.447 199 I N 0.563 121.102 120.570 -0.052 0.000 2.226 199 I HA -0.221 3.966 4.170 0.029 0.000 0.245 199 I C 2.375 178.356 176.117 -0.226 0.000 1.100 199 I CA 1.273 62.557 61.300 -0.028 0.000 1.374 199 I CB -0.758 37.282 38.000 0.066 0.000 1.057 199 I HN 0.315 nan 8.210 nan 0.000 0.413 200 R N 1.071 121.289 120.500 -0.469 0.000 2.073 200 R HA -0.182 4.176 4.340 0.029 0.000 0.234 200 R C 2.146 178.323 176.300 -0.205 0.000 1.134 200 R CA 1.546 57.240 56.100 -0.676 0.000 0.952 200 R CB 0.007 29.931 30.300 -0.626 0.000 0.850 200 R HN 0.433 nan 8.270 nan 0.000 0.433 201 E N 0.372 120.474 120.200 -0.163 0.000 2.077 201 E HA -0.199 4.169 4.350 0.029 0.000 0.193 201 E C 2.173 178.764 176.600 -0.015 0.000 0.989 201 E CA 1.215 57.577 56.400 -0.064 0.000 0.800 201 E CB -0.119 29.515 29.700 -0.111 0.000 0.746 201 E HN 0.347 nan 8.360 nan 0.000 0.452 202 L N 0.727 121.909 121.223 -0.068 0.000 2.012 202 L HA -0.212 4.146 4.340 0.029 0.000 0.210 202 L C 2.648 179.537 176.870 0.031 0.000 1.073 202 L CA 1.160 55.978 54.840 -0.036 0.000 0.748 202 L CB -0.533 41.504 42.059 -0.037 0.000 0.891 202 L HN 0.144 nan 8.230 nan 0.000 0.431 203 A N -0.453 122.426 122.820 0.098 0.000 1.933 203 A HA -0.267 4.070 4.320 0.029 0.000 0.218 203 A C 2.195 179.944 177.584 0.274 0.000 1.175 203 A CA 1.544 53.731 52.037 0.251 0.000 0.628 203 A CB -0.822 18.422 19.000 0.406 0.000 0.814 203 A HN 0.450 nan 8.150 nan 0.000 0.444 204 F N -0.311 119.570 119.950 -0.116 0.000 2.206 204 F HA -0.068 4.476 4.527 0.028 0.000 0.298 204 F C 1.675 177.315 175.800 -0.267 0.000 1.090 204 F CA 1.020 58.689 58.000 -0.551 0.000 1.323 204 F CB 0.092 38.703 39.000 -0.649 0.000 1.028 204 F HN 0.122 nan 8.300 nan 0.000 0.492 205 L N 0.123 121.215 121.223 -0.219 0.000 2.240 205 L HA -0.019 4.338 4.340 0.029 0.000 0.211 205 L C 0.200 176.954 176.870 -0.193 0.000 1.106 205 L CA 1.130 55.818 54.840 -0.252 0.000 0.793 205 L CB -0.971 41.025 42.059 -0.106 0.000 0.927 205 L HN 0.156 nan 8.230 nan 0.000 0.446 206 N N 0.557 119.195 118.700 -0.103 0.000 2.918 206 N HA 0.101 4.858 4.740 0.029 0.000 0.270 206 N C -0.447 175.068 175.510 0.008 0.000 1.536 206 N CA -0.153 52.869 53.050 -0.046 0.000 0.877 206 N CB 0.874 39.356 38.487 -0.009 0.000 1.190 206 N HN 0.210 nan 8.380 nan 0.000 0.492 207 K N -0.315 120.074 120.400 -0.018 0.000 2.469 207 K HA 0.099 4.436 4.320 0.029 0.000 0.274 207 K C 1.181 177.853 176.600 0.119 0.000 0.983 207 K CA 0.766 57.103 56.287 0.083 0.000 0.974 207 K CB 0.538 33.055 32.500 0.029 0.000 0.913 207 K HN 0.585 nan 8.250 nan 0.000 0.493 208 G N 1.297 110.232 108.800 0.225 0.000 2.234 208 G HA2 -0.202 3.775 3.960 0.029 0.000 0.235 208 G HA3 -0.202 3.775 3.960 0.029 0.000 0.235 208 G C 0.063 175.059 174.900 0.159 0.000 0.997 208 G CA -0.408 44.839 45.100 0.244 0.000 0.623 208 G HN 0.447 nan 8.290 nan 0.000 0.514 209 I N 1.892 122.515 120.570 0.088 0.000 2.352 209 I HA 0.336 4.524 4.170 0.029 0.000 0.290 209 I C 0.696 176.740 176.117 -0.121 0.000 1.036 209 I CA -0.732 60.559 61.300 -0.014 0.000 1.336 209 I CB 1.101 39.120 38.000 0.031 0.000 1.407 209 I HN 0.357 nan 8.210 nan 0.000 0.497 210 Q N 6.867 126.468 119.800 -0.332 0.000 2.314 210 Q HA 0.477 4.834 4.340 0.029 0.000 0.257 210 Q C -1.156 174.796 176.000 -0.080 0.000 0.975 210 Q CA -0.259 55.334 55.803 -0.350 0.000 0.933 210 Q CB 0.777 29.222 28.738 -0.488 0.000 1.195 210 Q HN 0.569 nan 8.270 nan 0.000 0.426 211 I N 3.766 124.363 120.570 0.044 0.000 2.389 211 I HA 0.306 4.494 4.170 0.029 0.000 0.288 211 I C -0.549 175.657 176.117 0.148 0.000 0.999 211 I CA -0.691 60.671 61.300 0.104 0.000 1.129 211 I CB 2.058 40.148 38.000 0.150 0.000 1.288 211 I HN 0.505 nan 8.210 nan 0.000 0.444 212 T N 6.951 121.559 114.554 0.090 0.000 2.779 212 T HA 0.484 4.851 4.350 0.029 0.000 0.280 212 T C -0.584 174.166 174.700 0.083 0.000 0.987 212 T CA -0.401 61.747 62.100 0.079 0.000 0.966 212 T CB 1.662 70.547 68.868 0.028 0.000 0.933 212 T HN 0.257 nan 8.240 nan 0.000 0.442 213 L N 3.886 125.173 121.223 0.107 0.000 2.307 213 L HA 0.743 5.101 4.340 0.029 0.000 0.284 213 L C -0.223 176.716 176.870 0.115 0.000 1.023 213 L CA -0.471 54.408 54.840 0.066 0.000 0.810 213 L CB 1.027 43.083 42.059 -0.005 0.000 1.231 213 L HN 0.625 nan 8.230 nan 0.000 0.423 214 R N 3.053 123.615 120.500 0.104 0.000 2.574 214 R HA 0.405 4.762 4.340 0.029 0.000 0.288 214 R C -1.665 174.734 176.300 0.164 0.000 1.004 214 R CA -0.595 55.594 56.100 0.148 0.000 0.895 214 R CB 1.307 31.648 30.300 0.069 0.000 1.191 214 R HN 0.695 nan 8.270 nan 0.000 0.444 215 D N 3.347 123.890 120.400 0.238 0.000 2.392 215 D HA 0.076 4.733 4.640 0.029 0.000 0.228 215 D C -0.251 176.094 176.300 0.075 0.000 1.074 215 D CA -0.331 53.779 54.000 0.183 0.000 0.838 215 D CB 1.304 42.258 40.800 0.256 0.000 1.067 215 D HN 0.728 nan 8.370 nan 0.000 0.511 216 E N 2.836 123.066 120.200 0.050 0.000 2.734 216 E HA 0.177 4.544 4.350 0.029 0.000 0.211 216 E C 0.999 177.614 176.600 0.024 0.000 0.991 216 E CA -0.417 55.997 56.400 0.024 0.000 1.065 216 E CB 0.361 30.066 29.700 0.008 0.000 1.047 216 E HN 0.249 nan 8.360 nan 0.000 0.470 217 R N 1.064 121.589 120.500 0.042 0.000 2.117 217 R HA -0.109 4.248 4.340 0.029 0.000 0.243 217 R C 0.426 176.745 176.300 0.031 0.000 1.143 217 R CA 1.582 57.711 56.100 0.048 0.000 0.968 217 R CB -0.135 30.205 30.300 0.066 0.000 0.863 217 R HN 0.145 nan 8.270 nan 0.000 0.444 218 D N 0.700 121.112 120.400 0.020 0.000 2.427 218 D HA -0.025 4.632 4.640 0.029 0.000 0.226 218 D C 0.803 177.103 176.300 0.001 0.000 1.076 218 D CA -0.212 53.794 54.000 0.009 0.000 0.849 218 D CB 0.944 41.746 40.800 0.003 0.000 1.052 218 D HN 0.137 nan 8.370 nan 0.000 0.515 219 E N 3.080 123.280 120.200 0.000 0.000 2.333 219 E HA -0.185 4.182 4.350 0.029 0.000 0.198 219 E C 0.366 176.961 176.600 -0.008 0.000 1.007 219 E CA 0.956 57.353 56.400 -0.006 0.000 0.845 219 E CB -0.005 29.691 29.700 -0.008 0.000 0.766 219 E HN 0.630 nan 8.360 nan 0.000 0.507 220 E N 0.351 120.547 120.200 -0.008 0.000 2.442 220 E HA 0.023 4.391 4.350 0.029 0.000 0.195 220 E C 0.163 176.755 176.600 -0.014 0.000 1.030 220 E CA 0.103 56.497 56.400 -0.010 0.000 0.869 220 E CB 0.138 29.834 29.700 -0.007 0.000 0.857 220 E HN 0.049 nan 8.360 nan 0.000 0.505 221 N N 0.511 119.201 118.700 -0.016 0.000 2.751 221 N HA 0.070 4.827 4.740 0.029 0.000 0.238 221 N C -1.615 173.877 175.510 -0.031 0.000 1.351 221 N CA -0.104 52.931 53.050 -0.025 0.000 0.751 221 N CB 0.896 39.366 38.487 -0.028 0.000 1.342 221 N HN -0.243 nan 8.380 nan 0.000 0.540 222 V N 2.490 122.388 119.914 -0.027 0.000 2.546 222 V HA 0.483 4.620 4.120 0.029 0.000 0.284 222 V C 0.692 176.763 176.094 -0.038 0.000 1.050 222 V CA -0.484 61.802 62.300 -0.023 0.000 0.981 222 V CB 1.266 33.083 31.823 -0.010 0.000 0.990 222 V HN 0.423 nan 8.190 nan 0.000 0.474 223 R N 3.414 123.884 120.500 -0.050 0.000 2.562 223 R HA 0.636 4.993 4.340 0.029 0.000 0.298 223 R C -0.869 175.450 176.300 0.032 0.000 0.961 223 R CA -0.522 55.524 56.100 -0.090 0.000 0.881 223 R CB 1.728 31.838 30.300 -0.317 0.000 1.159 223 R HN 0.913 nan 8.270 nan 0.000 0.450 224 E N 2.651 122.887 120.200 0.060 0.000 2.343 224 E HA 0.260 4.627 4.350 0.029 0.000 0.278 224 E C -1.834 174.834 176.600 0.113 0.000 0.910 224 E CA -0.661 55.815 56.400 0.125 0.000 0.757 224 E CB 2.054 31.786 29.700 0.054 0.000 1.218 224 E HN 0.616 nan 8.360 nan 0.000 0.435 225 D N 1.239 121.722 120.400 0.139 0.000 2.780 225 D HA 0.381 5.039 4.640 0.029 0.000 0.242 225 D C -1.581 174.626 176.300 -0.156 0.000 1.135 225 D CA -0.314 53.677 54.000 -0.016 0.000 0.859 225 D CB 2.149 43.035 40.800 0.143 0.000 1.530 225 D HN 0.154 nan 8.370 nan 0.000 0.493 226 S N 1.622 117.080 115.700 -0.403 0.000 2.557 226 S HA 0.577 5.064 4.470 0.029 0.000 0.291 226 S C -1.780 172.499 174.600 -0.535 0.000 1.116 226 S CA -0.569 57.446 58.200 -0.308 0.000 0.992 226 S CB 0.313 63.431 63.200 -0.136 0.000 1.028 226 S HN 0.342 nan 8.310 nan 0.000 0.484 227 Y N 3.119 123.431 120.300 0.021 0.000 2.376 227 Y HA 0.589 5.157 4.550 0.031 0.000 0.340 227 Y C 0.035 175.953 175.900 0.030 0.000 0.965 227 Y CA -0.816 57.281 58.100 -0.004 0.000 1.078 227 Y CB 1.653 40.172 38.460 0.098 0.000 1.193 227 Y HN 0.706 nan 8.280 nan 0.000 0.452 228 H N 3.161 122.182 119.070 -0.082 0.000 3.221 228 H HA 0.312 4.886 4.556 0.030 0.000 0.324 228 H C -2.101 173.152 175.328 -0.126 0.000 1.212 228 H CA -1.397 54.630 56.048 -0.035 0.000 1.624 228 H CB 0.050 29.788 29.762 -0.040 0.000 1.899 228 H HN 0.672 nan 8.280 nan 0.000 0.538 229 Y N 1.895 122.385 120.300 0.318 0.000 2.320 229 Y HA 0.489 5.056 4.550 0.028 0.000 0.334 229 Y C 1.180 177.132 175.900 0.087 0.000 1.055 229 Y CA 0.227 58.431 58.100 0.172 0.000 1.143 229 Y CB 0.949 39.521 38.460 0.185 0.000 1.193 229 Y HN 0.733 nan 8.280 nan 0.000 0.477 230 E N 0.000 120.287 120.200 0.145 0.000 2.725 230 E HA 0.000 4.367 4.350 0.029 0.000 0.291 230 E CA 0.000 56.430 56.400 0.050 0.000 0.976 230 E CB 0.000 29.702 29.700 0.003 0.000 0.812 230 E HN 0.000 nan 8.360 nan 0.000 0.440