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 3a0h_1_O DATA FIRST_RESID 30 DATA SEQUENCE TLTYDDIVGT GLANKcPTLD DTARGAYPID SSQTYRIARL cLQPTTFLVK DATA SEQUENCE EEPKNKRQEA EFVPTKLVTR ETTSLDQIQG ELKVNSDGSL TFVEEDGIDF DATA SEQUENCE QPVTVQMAGG ERIPLLFTVK NLVASTQPNV TSITTSTDFK GEFNVPSYRT DATA SEQUENCE ANFLDPKGRG LASGYDSAIA LPQAKEEELA RANVKRFSLT KGQISLNVAK DATA SEQUENCE VDGRTGEIAG TFESEQLSDD DMGAHEPHEV KIQGVFYASI EP 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 30 T HA 0.000 nan 4.350 nan 0.000 0.228 30 T C 0.000 174.705 174.700 0.009 0.000 1.109 30 T CA 0.000 62.104 62.100 0.007 0.000 1.349 30 T CB 0.000 68.869 68.868 0.001 0.000 0.612 31 L N 3.614 124.843 121.223 0.009 0.000 2.289 31 L HA 0.710 5.050 4.340 0.000 0.000 0.285 31 L C 0.794 177.679 176.870 0.026 0.000 1.049 31 L CA -0.678 54.168 54.840 0.010 0.000 0.804 31 L CB 1.630 43.688 42.059 -0.002 0.000 1.195 31 L HN 0.343 nan 8.230 nan 0.000 0.428 32 T N -1.708 112.867 114.554 0.034 0.000 2.899 32 T HA 0.139 4.489 4.350 0.000 0.000 0.284 32 T C 0.958 175.713 174.700 0.091 0.000 1.004 32 T CA -0.349 61.793 62.100 0.069 0.000 1.043 32 T CB 0.805 69.714 68.868 0.069 0.000 1.013 32 T HN 0.553 nan 8.240 nan 0.000 0.518 33 Y N 0.964 121.269 120.300 0.008 0.000 2.165 33 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 33 Y C 2.128 178.033 175.900 0.008 0.000 1.155 33 Y CA 1.992 60.097 58.100 0.009 0.000 1.164 33 Y CB -0.276 38.189 38.460 0.009 0.000 0.978 33 Y HN 0.722 nan 8.280 nan 0.000 0.513 34 D N -0.181 120.387 120.400 0.279 0.000 2.378 34 D HA -0.129 4.511 4.640 0.000 0.000 0.222 34 D C 1.157 177.482 176.300 0.042 0.000 0.980 34 D CA 1.226 55.329 54.000 0.172 0.000 0.907 34 D CB -0.198 40.689 40.800 0.145 0.000 0.899 34 D HN 0.577 nan 8.370 nan 0.000 0.527 35 D N -1.330 119.078 120.400 0.012 0.000 2.379 35 D HA 0.151 4.791 4.640 0.000 0.000 0.218 35 D C 1.858 178.125 176.300 -0.055 0.000 1.006 35 D CA 0.229 54.221 54.000 -0.013 0.000 0.893 35 D CB 0.496 41.297 40.800 0.002 0.000 1.019 35 D HN 0.103 nan 8.370 nan 0.000 0.503 36 I N 0.058 120.568 120.570 -0.102 0.000 3.645 36 I HA 0.104 4.274 4.170 0.000 0.000 0.300 36 I C 0.439 176.426 176.117 -0.217 0.000 1.260 36 I CA -0.083 61.137 61.300 -0.133 0.000 1.365 36 I CB 1.062 38.994 38.000 -0.113 0.000 1.077 36 I HN -0.126 nan 8.210 nan 0.000 0.439 37 V N 1.882 121.581 119.914 -0.358 0.000 2.585 37 V HA 0.266 4.386 4.120 0.000 0.000 0.296 37 V C 1.186 177.168 176.094 -0.186 0.000 1.035 37 V CA 1.590 63.637 62.300 -0.421 0.000 1.084 37 V CB 0.513 31.949 31.823 -0.644 0.000 0.953 37 V HN 0.703 nan 8.190 nan 0.000 0.483 38 G N 4.195 112.916 108.800 -0.133 0.000 2.349 38 G HA2 -0.320 3.640 3.960 0.000 0.000 0.213 38 G HA3 -0.320 3.640 3.960 0.000 0.000 0.213 38 G C 1.019 175.886 174.900 -0.055 0.000 1.044 38 G CA 0.872 45.931 45.100 -0.068 0.000 0.633 38 G HN 1.393 nan 8.290 nan 0.000 0.506 39 T N -0.167 114.348 114.554 -0.065 0.000 2.929 39 T HA 0.307 4.657 4.350 0.000 0.000 0.271 39 T C 2.608 177.286 174.700 -0.037 0.000 1.085 39 T CA 1.885 63.957 62.100 -0.047 0.000 1.125 39 T CB -0.510 68.328 68.868 -0.049 0.000 0.874 39 T HN 2.413 nan 8.240 nan 0.000 0.494 40 G N 0.768 109.543 108.800 -0.041 0.000 2.198 40 G HA2 -0.208 3.752 3.960 0.000 0.000 0.257 40 G HA3 -0.208 3.752 3.960 0.000 0.000 0.257 40 G C 0.464 175.354 174.900 -0.018 0.000 1.042 40 G CA 0.284 45.370 45.100 -0.023 0.000 0.791 40 G HN 0.471 nan 8.290 nan 0.000 0.502 41 L N -0.119 121.085 121.223 -0.031 0.000 2.221 41 L HA 0.414 4.754 4.340 0.000 0.000 0.202 41 L C 2.829 179.693 176.870 -0.009 0.000 1.074 41 L CA 2.292 57.119 54.840 -0.021 0.000 0.795 41 L CB -1.124 40.914 42.059 -0.034 0.000 0.960 41 L HN 0.605 nan 8.230 nan 0.000 0.458 42 A N 0.154 122.959 122.820 -0.024 0.000 2.245 42 A HA -0.267 4.053 4.320 0.000 0.000 0.217 42 A C 1.797 179.398 177.584 0.028 0.000 1.171 42 A CA 1.866 53.901 52.037 -0.004 0.000 0.688 42 A CB -0.845 18.141 19.000 -0.023 0.000 0.781 42 A HN 0.634 nan 8.150 nan 0.000 0.479 43 N N -0.675 118.044 118.700 0.032 0.000 2.356 43 N HA 0.020 4.760 4.740 0.000 0.000 0.178 43 N C -0.085 175.472 175.510 0.078 0.000 1.075 43 N CA 0.367 53.453 53.050 0.061 0.000 0.889 43 N CB 0.104 38.625 38.487 0.057 0.000 0.999 43 N HN 0.437 nan 8.380 nan 0.000 0.464 44 K N 0.492 120.926 120.400 0.057 0.000 2.185 44 K HA 0.412 4.732 4.320 0.000 0.000 0.269 44 K C -0.675 175.964 176.600 0.065 0.000 0.987 44 K CA -0.897 55.428 56.287 0.062 0.000 0.865 44 K CB 1.504 34.022 32.500 0.031 0.000 1.090 44 K HN 0.153 nan 8.250 nan 0.000 0.450 45 c N 0.494 119.150 118.600 0.093 0.000 2.493 45 c HA 0.574 5.144 4.570 0.000 0.000 0.326 45 c C -2.550 171.584 174.090 0.073 0.000 1.200 45 c CA -2.521 53.872 56.329 0.106 0.000 1.739 45 c CB 0.518 43.129 42.510 0.169 0.000 2.300 45 c HN 0.675 nan 8.230 nan 0.000 0.500 46 P HA -0.059 nan 4.420 nan 0.000 0.268 46 P C 0.117 177.243 177.300 -0.290 0.000 1.122 46 P CA 1.367 64.348 63.100 -0.198 0.000 0.747 46 P CB 0.233 31.707 31.700 -0.376 0.000 0.711 47 T N 2.443 116.833 114.554 -0.273 0.000 2.938 47 T HA 0.747 5.097 4.350 0.000 0.000 0.285 47 T C -0.112 174.423 174.700 -0.276 0.000 1.028 47 T CA -0.845 61.121 62.100 -0.224 0.000 1.005 47 T CB 1.004 69.792 68.868 -0.134 0.000 1.157 47 T HN 0.175 nan 8.240 nan 0.000 0.550 48 L N 1.386 122.492 121.223 -0.195 0.000 2.406 48 L HA 0.426 4.766 4.340 0.000 0.000 0.272 48 L C -0.662 176.147 176.870 -0.102 0.000 0.980 48 L CA -1.063 53.681 54.840 -0.160 0.000 0.831 48 L CB 1.970 43.944 42.059 -0.142 0.000 1.253 48 L HN 0.578 nan 8.230 nan 0.000 0.406 49 D N 1.439 121.790 120.400 -0.082 0.000 2.361 49 D HA -0.011 4.629 4.640 0.000 0.000 0.239 49 D C 0.356 176.629 176.300 -0.045 0.000 1.200 49 D CA 0.080 54.045 54.000 -0.058 0.000 0.915 49 D CB 1.064 41.835 40.800 -0.048 0.000 1.170 49 D HN 0.435 nan 8.370 nan 0.000 0.444 50 D N 0.862 121.241 120.400 -0.036 0.000 2.906 50 D HA -0.048 4.592 4.640 0.000 0.000 0.237 50 D C 0.067 176.355 176.300 -0.019 0.000 1.201 50 D CA 0.590 54.574 54.000 -0.027 0.000 0.998 50 D CB -0.147 40.639 40.800 -0.023 0.000 1.183 50 D HN 0.192 nan 8.370 nan 0.000 0.436 51 T N -0.549 113.994 114.554 -0.018 0.000 3.228 51 T HA 0.310 4.660 4.350 0.000 0.000 0.278 51 T C 0.607 175.305 174.700 -0.003 0.000 1.014 51 T CA -0.433 61.662 62.100 -0.009 0.000 0.904 51 T CB 0.859 69.722 68.868 -0.008 0.000 1.110 51 T HN 0.173 nan 8.240 nan 0.000 0.541 52 A N 1.909 124.724 122.820 -0.007 0.000 2.239 52 A HA 0.853 5.173 4.320 0.000 0.000 0.303 52 A C 1.194 178.781 177.584 0.006 0.000 1.114 52 A CA -0.273 51.764 52.037 -0.001 0.000 0.871 52 A CB 0.488 19.480 19.000 -0.014 0.000 1.201 52 A HN 0.553 nan 8.150 nan 0.000 0.506 53 R N -2.125 118.383 120.500 0.014 0.000 2.851 53 R HA -0.118 4.222 4.340 0.000 0.000 0.476 53 R C 0.354 176.670 176.300 0.027 0.000 0.540 53 R CA 0.947 57.058 56.100 0.019 0.000 1.384 53 R CB -2.238 28.069 30.300 0.012 0.000 2.051 53 R HN 1.757 nan 8.270 nan 0.000 0.360 54 G N 1.814 110.633 108.800 0.031 0.000 2.519 54 G HA2 0.600 4.560 3.960 0.000 0.000 0.306 54 G HA3 0.600 4.560 3.960 0.000 0.000 0.306 54 G C 0.569 175.504 174.900 0.059 0.000 0.965 54 G CA 0.208 45.330 45.100 0.037 0.000 1.291 54 G HN 0.631 nan 8.290 nan 0.000 0.450 55 A N 2.870 125.723 122.820 0.055 0.000 2.555 55 A HA 0.282 4.602 4.320 0.000 0.000 0.233 55 A C -0.201 177.446 177.584 0.104 0.000 1.060 55 A CA -0.069 52.015 52.037 0.079 0.000 0.759 55 A CB 0.125 19.157 19.000 0.053 0.000 0.995 55 A HN 0.809 nan 8.150 nan 0.000 0.506 56 Y N 4.286 124.594 120.300 0.013 0.000 2.336 56 Y HA 0.400 4.951 4.550 0.000 0.000 0.335 56 Y C -1.893 174.007 175.900 -0.000 0.000 1.046 56 Y CA -2.325 55.780 58.100 0.008 0.000 1.198 56 Y CB 1.059 39.515 38.460 -0.006 0.000 1.182 56 Y HN 0.477 nan 8.280 nan 0.000 0.502 57 P HA 0.044 nan 4.420 nan 0.000 0.266 57 P C -0.458 176.638 177.300 -0.339 0.000 1.419 57 P CA 0.098 62.983 63.100 -0.358 0.000 1.112 57 P CB -0.330 31.197 31.700 -0.289 0.000 1.438 58 I N 0.651 121.144 120.570 -0.129 0.000 2.575 58 I HA 0.262 4.432 4.170 0.000 0.000 0.285 58 I C 0.711 176.915 176.117 0.144 0.000 1.085 58 I CA 0.219 61.496 61.300 -0.038 0.000 1.403 58 I CB 0.549 38.505 38.000 -0.074 0.000 1.409 58 I HN 0.047 nan 8.210 nan 0.000 0.557 59 D N 2.575 123.225 120.400 0.416 0.000 2.296 59 D HA 0.007 4.647 4.640 0.000 0.000 0.248 59 D C 1.157 177.559 176.300 0.169 0.000 1.162 59 D CA 1.834 55.980 54.000 0.244 0.000 0.956 59 D CB 0.851 41.766 40.800 0.192 0.000 1.011 59 D HN 0.811 nan 8.370 nan 0.000 0.404 60 S N -2.437 113.377 115.700 0.191 0.000 1.734 60 S HA -0.096 4.374 4.470 0.000 0.000 0.246 60 S C 0.655 175.305 174.600 0.083 0.000 1.279 60 S CA 0.940 59.214 58.200 0.124 0.000 1.101 60 S CB -1.523 61.725 63.200 0.079 0.000 1.382 60 S HN 0.166 nan 8.310 nan 0.000 0.598 61 S N 0.889 116.630 115.700 0.067 0.000 2.603 61 S HA 0.396 4.866 4.470 0.000 0.000 0.232 61 S C -0.088 174.495 174.600 -0.028 0.000 1.016 61 S CA -0.301 57.911 58.200 0.019 0.000 0.976 61 S CB 0.637 63.843 63.200 0.010 0.000 0.921 61 S HN 0.455 nan 8.310 nan 0.000 0.516 62 Q N 0.683 120.451 119.800 -0.053 0.000 2.340 62 Q HA 0.334 4.674 4.340 0.000 0.000 0.268 62 Q C 0.756 176.624 176.000 -0.220 0.000 1.031 62 Q CA -0.111 55.525 55.803 -0.278 0.000 0.804 62 Q CB 1.819 30.134 28.738 -0.705 0.000 1.286 62 Q HN 0.138 nan 8.270 nan 0.000 0.448 63 T N 1.984 116.430 114.554 -0.181 0.000 2.652 63 T HA -0.117 4.233 4.350 0.000 0.000 0.267 63 T C -0.331 174.431 174.700 0.103 0.000 1.039 63 T CA 1.343 63.427 62.100 -0.028 0.000 1.153 63 T CB -0.266 68.587 68.868 -0.025 0.000 0.863 63 T HN 0.594 nan 8.240 nan 0.000 0.428 64 Y N 0.793 121.141 120.300 0.080 0.000 2.557 64 Y HA -0.165 4.385 4.550 0.000 0.000 0.028 64 Y C 0.338 176.289 175.900 0.085 0.000 1.751 64 Y CA 0.176 58.333 58.100 0.095 0.000 1.382 64 Y CB -0.116 38.420 38.460 0.126 0.000 2.030 64 Y HN 0.394 nan 8.280 nan 0.000 0.262 65 R N 3.261 123.913 120.500 0.253 0.000 2.799 65 R HA 0.801 5.141 4.340 0.000 0.000 0.270 65 R C -1.407 174.969 176.300 0.126 0.000 1.010 65 R CA -0.941 55.264 56.100 0.175 0.000 0.916 65 R CB 1.580 31.951 30.300 0.119 0.000 1.228 65 R HN 0.578 nan 8.270 nan 0.000 0.469 66 I N 1.623 122.267 120.570 0.122 0.000 2.498 66 I HA 0.458 4.628 4.170 0.000 0.000 0.301 66 I C -0.193 175.909 176.117 -0.024 0.000 0.984 66 I CA -0.935 60.357 61.300 -0.013 0.000 1.204 66 I CB 1.929 39.827 38.000 -0.169 0.000 1.362 66 I HN 0.658 nan 8.210 nan 0.000 0.471 67 A N 5.302 128.065 122.820 -0.094 0.000 2.318 67 A HA 0.583 4.903 4.320 0.000 0.000 0.317 67 A C 0.043 177.534 177.584 -0.155 0.000 1.159 67 A CA -0.778 51.211 52.037 -0.080 0.000 0.799 67 A CB 0.613 19.584 19.000 -0.048 0.000 1.194 67 A HN 0.937 nan 8.150 nan 0.000 0.479 68 R N 1.099 121.527 120.500 -0.118 0.000 2.607 68 R HA -0.160 4.180 4.340 0.000 0.000 0.261 68 R C -0.804 175.337 176.300 -0.265 0.000 0.918 68 R CA 0.689 56.701 56.100 -0.147 0.000 0.760 68 R CB -1.723 28.522 30.300 -0.092 0.000 1.899 68 R HN 1.129 nan 8.270 nan 0.000 0.528 69 L N 4.093 125.154 121.223 -0.269 0.000 2.361 69 L HA 0.401 4.741 4.340 0.000 0.000 0.278 69 L C -0.287 176.453 176.870 -0.217 0.000 1.113 69 L CA -0.556 54.084 54.840 -0.334 0.000 0.849 69 L CB 1.264 43.045 42.059 -0.463 0.000 1.155 69 L HN 0.633 nan 8.230 nan 0.000 0.452 70 c N 7.002 125.526 118.600 -0.128 0.000 2.379 70 c HA 0.660 5.230 4.570 0.000 0.000 0.323 70 c C -0.393 173.789 174.090 0.154 0.000 1.262 70 c CA -0.929 55.403 56.329 0.004 0.000 1.581 70 c CB 0.204 42.760 42.510 0.077 0.000 2.221 70 c HN 0.872 nan 8.230 nan 0.000 0.497 71 L N 6.380 127.662 121.223 0.098 0.000 2.318 71 L HA 0.476 4.816 4.340 0.000 0.000 0.277 71 L C -0.144 177.015 176.870 0.482 0.000 1.008 71 L CA -0.053 54.943 54.840 0.259 0.000 0.846 71 L CB 1.035 42.890 42.059 -0.340 0.000 1.220 71 L HN 0.728 nan 8.230 nan 0.000 0.423 72 Q N 6.334 126.496 119.800 0.603 0.000 2.257 72 Q HA 0.556 4.896 4.340 0.000 0.000 0.255 72 Q C -2.601 173.693 176.000 0.490 0.000 0.920 72 Q CA -1.489 54.577 55.803 0.438 0.000 0.927 72 Q CB 2.470 31.363 28.738 0.258 0.000 1.229 72 Q HN 0.264 nan 8.270 nan 0.000 0.433 73 P HA 0.304 nan 4.420 nan 0.000 0.290 73 P C -0.841 176.561 177.300 0.169 0.000 1.307 73 P CA -0.363 62.927 63.100 0.317 0.000 0.948 73 P CB 2.605 34.562 31.700 0.428 0.000 1.312 74 T N -2.161 112.455 114.554 0.102 0.000 3.236 74 T HA 0.142 4.492 4.350 0.000 0.000 0.265 74 T C -0.124 174.621 174.700 0.074 0.000 0.912 74 T CA 0.637 62.765 62.100 0.048 0.000 0.946 74 T CB -0.374 68.484 68.868 -0.016 0.000 1.241 74 T HN 0.358 nan 8.240 nan 0.000 0.513 75 T N 2.863 117.483 114.554 0.110 0.000 2.821 75 T HA 0.604 4.954 4.350 0.000 0.000 0.307 75 T C -1.475 173.373 174.700 0.247 0.000 1.034 75 T CA -0.291 61.877 62.100 0.114 0.000 0.953 75 T CB 0.167 69.028 68.868 -0.011 0.000 0.968 75 T HN 0.086 nan 8.240 nan 0.000 0.462 76 F N 3.603 123.484 119.950 -0.115 0.000 2.388 76 F HA 0.521 5.048 4.527 0.000 0.000 0.358 76 F C 0.013 175.756 175.800 -0.095 0.000 1.122 76 F CA -1.681 56.250 58.000 -0.115 0.000 1.056 76 F CB 0.792 39.737 39.000 -0.091 0.000 1.155 76 F HN 0.299 nan 8.300 nan 0.000 0.461 77 L N 4.349 125.561 121.223 -0.017 0.000 2.333 77 L HA 0.592 4.932 4.340 0.000 0.000 0.280 77 L C -0.721 176.187 176.870 0.064 0.000 1.004 77 L CA -1.001 53.812 54.840 -0.046 0.000 0.820 77 L CB 2.015 43.907 42.059 -0.279 0.000 1.247 77 L HN 0.144 nan 8.230 nan 0.000 0.416 78 V N 3.429 123.467 119.914 0.207 0.000 2.333 78 V HA 0.153 4.273 4.120 0.000 0.000 0.274 78 V C 0.459 176.774 176.094 0.369 0.000 1.028 78 V CA -0.741 61.728 62.300 0.283 0.000 0.851 78 V CB 1.231 33.181 31.823 0.212 0.000 1.000 78 V HN 0.636 nan 8.190 nan 0.000 0.456 79 K N 4.514 125.160 120.400 0.410 0.000 2.402 79 K HA -0.013 4.307 4.320 0.000 0.000 0.279 79 K C 0.456 177.010 176.600 -0.076 0.000 1.082 79 K CA 0.065 56.314 56.287 -0.063 0.000 1.080 79 K CB 0.269 32.436 32.500 -0.554 0.000 0.899 79 K HN 0.796 nan 8.250 nan 0.000 0.469 80 E N 4.112 124.283 120.200 -0.049 0.000 2.498 80 E HA -0.094 4.256 4.350 0.000 0.000 0.252 80 E C -0.532 175.973 176.600 -0.158 0.000 1.025 80 E CA -0.122 56.242 56.400 -0.060 0.000 0.938 80 E CB 0.483 30.174 29.700 -0.015 0.000 0.947 80 E HN 0.392 nan 8.360 nan 0.000 0.478 81 E N 5.757 125.810 120.200 -0.246 0.000 2.562 81 E HA 0.009 4.359 4.350 0.000 0.000 0.241 81 E C -2.142 174.374 176.600 -0.140 0.000 1.136 81 E CA -1.111 55.126 56.400 -0.273 0.000 0.952 81 E CB 0.078 29.590 29.700 -0.314 0.000 0.975 81 E HN 0.397 nan 8.360 nan 0.000 0.494 82 P HA -0.017 nan 4.420 nan 0.000 0.268 82 P C -0.097 177.166 177.300 -0.062 0.000 1.205 82 P CA 0.052 63.101 63.100 -0.085 0.000 0.771 82 P CB 0.635 32.282 31.700 -0.090 0.000 0.858 83 K N 1.730 122.105 120.400 -0.042 0.000 2.156 83 K HA 0.097 4.417 4.320 0.000 0.000 0.242 83 K C 1.396 177.978 176.600 -0.029 0.000 1.033 83 K CA -0.492 55.778 56.287 -0.028 0.000 0.878 83 K CB 0.079 32.568 32.500 -0.018 0.000 1.057 83 K HN 0.249 nan 8.250 nan 0.000 0.505 84 N N 1.192 119.879 118.700 -0.021 0.000 2.149 84 N HA -0.125 4.615 4.740 0.000 0.000 0.188 84 N C -0.435 175.061 175.510 -0.022 0.000 1.019 84 N CA 1.018 54.056 53.050 -0.021 0.000 0.857 84 N CB -0.246 38.233 38.487 -0.014 0.000 0.997 84 N HN 0.458 nan 8.380 nan 0.000 0.426 85 K N 0.733 121.121 120.400 -0.020 0.000 2.484 85 K HA 0.037 4.358 4.320 0.000 0.000 0.280 85 K C 0.436 177.020 176.600 -0.026 0.000 1.013 85 K CA -0.005 56.270 56.287 -0.020 0.000 1.029 85 K CB 0.482 32.972 32.500 -0.017 0.000 0.902 85 K HN -0.259 nan 8.250 nan 0.000 0.481 86 R N 2.206 122.691 120.500 -0.025 0.000 3.298 86 R HA -0.014 4.326 4.340 0.000 0.000 0.249 86 R C -0.518 175.765 176.300 -0.028 0.000 1.563 86 R CA 0.111 56.194 56.100 -0.028 0.000 1.378 86 R CB -0.531 29.755 30.300 -0.024 0.000 1.250 86 R HN 0.834 nan 8.270 nan 0.000 0.580 87 Q N 0.153 119.936 119.800 -0.028 0.000 2.357 87 Q HA 0.212 4.552 4.340 0.000 0.000 0.266 87 Q C -1.001 174.980 176.000 -0.031 0.000 1.021 87 Q CA -0.817 54.971 55.803 -0.025 0.000 0.784 87 Q CB 1.457 30.184 28.738 -0.018 0.000 1.243 87 Q HN 0.186 nan 8.270 nan 0.000 0.465 88 E N 1.955 122.134 120.200 -0.035 0.000 1.121 88 E HA -0.270 4.080 4.350 0.000 0.000 0.340 88 E C -1.086 175.479 176.600 -0.059 0.000 1.411 88 E CA 0.351 56.726 56.400 -0.043 0.000 1.268 88 E CB -0.156 29.527 29.700 -0.027 0.000 0.516 88 E HN 0.800 nan 8.360 nan 0.000 0.350 89 A N 4.699 127.465 122.820 -0.089 0.000 2.445 89 A HA 0.187 4.508 4.320 0.000 0.000 0.242 89 A C 0.328 177.831 177.584 -0.135 0.000 1.075 89 A CA -0.053 51.913 52.037 -0.119 0.000 0.777 89 A CB 0.675 19.579 19.000 -0.160 0.000 1.013 89 A HN 0.629 nan 8.150 nan 0.000 0.493 90 E N -0.097 120.033 120.200 -0.117 0.000 2.232 90 E HA 0.479 4.829 4.350 0.000 0.000 0.265 90 E C -1.432 175.124 176.600 -0.074 0.000 1.001 90 E CA -0.371 55.987 56.400 -0.070 0.000 0.870 90 E CB 1.198 30.896 29.700 -0.002 0.000 1.175 90 E HN 0.530 nan 8.360 nan 0.000 0.407 91 F N 1.564 121.512 119.950 -0.004 0.000 2.449 91 F HA 0.182 4.710 4.527 0.000 0.000 0.344 91 F C -0.091 175.717 175.800 0.012 0.000 1.180 91 F CA -0.767 57.235 58.000 0.003 0.000 1.209 91 F CB 0.818 39.819 39.000 0.003 0.000 1.440 91 F HN 0.059 nan 8.300 nan 0.000 0.526 92 V N 3.721 123.772 119.914 0.227 0.000 3.237 92 V HA 0.115 4.235 4.120 0.000 0.000 0.305 92 V C -1.906 174.253 176.094 0.110 0.000 1.096 92 V CA -1.086 61.294 62.300 0.133 0.000 1.130 92 V CB 0.426 32.310 31.823 0.101 0.000 1.048 92 V HN 0.374 nan 8.190 nan 0.000 0.484 93 P HA 0.385 nan 4.420 nan 0.000 0.293 93 P C -0.967 176.363 177.300 0.051 0.000 1.291 93 P CA -0.274 62.855 63.100 0.048 0.000 0.867 93 P CB 1.737 33.454 31.700 0.027 0.000 1.074 94 T N -0.769 113.816 114.554 0.052 0.000 2.924 94 T HA 0.549 4.899 4.350 0.000 0.000 0.291 94 T C -0.257 174.440 174.700 -0.005 0.000 1.045 94 T CA -0.962 61.162 62.100 0.040 0.000 1.015 94 T CB 1.419 70.329 68.868 0.071 0.000 1.103 94 T HN 0.175 nan 8.240 nan 0.000 0.496 95 K N 1.249 121.638 120.400 -0.018 0.000 2.201 95 K HA 0.527 4.847 4.320 0.000 0.000 0.278 95 K C -0.457 176.091 176.600 -0.087 0.000 1.027 95 K CA -0.893 55.365 56.287 -0.049 0.000 0.909 95 K CB 1.200 33.684 32.500 -0.028 0.000 1.062 95 K HN 0.480 nan 8.250 nan 0.000 0.465 96 L N 3.612 124.751 121.223 -0.140 0.000 2.397 96 L HA 0.071 4.411 4.340 0.000 0.000 0.271 96 L C 0.249 177.060 176.870 -0.099 0.000 1.148 96 L CA 0.431 55.159 54.840 -0.187 0.000 0.825 96 L CB 1.106 43.015 42.059 -0.249 0.000 1.117 96 L HN 0.575 nan 8.230 nan 0.000 0.456 97 V N 1.134 121.004 119.914 -0.073 0.000 3.355 97 V HA 0.091 4.211 4.120 0.000 0.000 0.210 97 V C 0.643 176.728 176.094 -0.015 0.000 1.157 97 V CA 0.740 63.024 62.300 -0.027 0.000 1.336 97 V CB -0.116 31.708 31.823 0.001 0.000 1.317 97 V HN 0.940 nan 8.190 nan 0.000 0.503 98 T N 3.163 117.722 114.554 0.010 0.000 2.695 98 T HA -0.017 4.333 4.350 0.000 0.000 0.264 98 T C 0.386 175.093 174.700 0.011 0.000 0.993 98 T CA -0.357 61.759 62.100 0.027 0.000 1.248 98 T CB -0.757 68.149 68.868 0.063 0.000 0.946 98 T HN 0.581 nan 8.240 nan 0.000 0.526 99 R N 2.981 123.484 120.500 0.006 0.000 2.480 99 R HA 0.024 4.364 4.340 0.000 0.000 0.303 99 R C 0.268 176.577 176.300 0.014 0.000 0.985 99 R CA -0.171 55.928 56.100 -0.001 0.000 1.051 99 R CB 0.056 30.355 30.300 -0.001 0.000 0.935 99 R HN 0.702 nan 8.270 nan 0.000 0.410 100 E N -0.051 120.155 120.200 0.009 0.000 3.760 100 E HA -0.272 4.078 4.350 0.000 0.000 0.317 100 E C 0.911 177.550 176.600 0.064 0.000 0.730 100 E CA 2.201 58.620 56.400 0.032 0.000 1.106 100 E CB -1.593 28.121 29.700 0.025 0.000 1.574 100 E HN 0.923 nan 8.360 nan 0.000 0.451 101 T N -1.732 112.865 114.554 0.073 0.000 3.400 101 T HA 0.050 4.400 4.350 0.000 0.000 0.254 101 T C 1.358 176.151 174.700 0.155 0.000 1.153 101 T CA 1.588 63.751 62.100 0.104 0.000 1.012 101 T CB 0.005 68.935 68.868 0.103 0.000 0.994 101 T HN 0.294 nan 8.240 nan 0.000 0.555 102 T N -0.032 114.622 114.554 0.166 0.000 2.866 102 T HA 0.168 4.518 4.350 0.000 0.000 0.250 102 T C 1.153 176.078 174.700 0.375 0.000 1.033 102 T CA 0.593 62.860 62.100 0.278 0.000 1.145 102 T CB -0.440 68.564 68.868 0.226 0.000 0.866 102 T HN 0.436 nan 8.240 nan 0.000 0.434 103 S N 0.702 116.577 115.700 0.292 0.000 2.572 103 S HA 0.453 4.924 4.470 0.000 0.000 0.267 103 S C -0.549 174.151 174.600 0.166 0.000 1.361 103 S CA -0.320 58.060 58.200 0.300 0.000 1.009 103 S CB -0.097 63.239 63.200 0.226 0.000 0.888 103 S HN 0.547 nan 8.310 nan 0.000 0.553 104 L N 1.450 122.721 121.223 0.078 0.000 2.455 104 L HA 0.978 5.318 4.340 0.000 0.000 0.264 104 L C -0.843 175.968 176.870 -0.099 0.000 0.968 104 L CA -0.730 54.054 54.840 -0.093 0.000 0.827 104 L CB 2.153 44.030 42.059 -0.305 0.000 1.317 104 L HN 0.705 nan 8.230 nan 0.000 0.407 105 D N -0.369 119.965 120.400 -0.109 0.000 3.309 105 D HA 0.331 4.971 4.640 0.000 0.000 0.335 105 D C -0.519 175.715 176.300 -0.111 0.000 1.393 105 D CA -0.197 53.744 54.000 -0.097 0.000 0.963 105 D CB 0.304 41.087 40.800 -0.028 0.000 1.431 105 D HN 0.544 nan 8.370 nan 0.000 0.583 106 Q N -1.054 118.694 119.800 -0.087 0.000 2.503 106 Q HA -0.127 4.213 4.340 0.000 0.000 0.267 106 Q C -0.567 175.381 176.000 -0.087 0.000 1.030 106 Q CA 0.684 56.441 55.803 -0.075 0.000 1.041 106 Q CB -1.939 26.761 28.738 -0.064 0.000 1.406 106 Q HN 0.600 nan 8.270 nan 0.000 0.524 107 I N 1.844 122.353 120.570 -0.103 0.000 2.395 107 I HA 0.138 4.308 4.170 0.000 0.000 0.289 107 I C 0.932 177.046 176.117 -0.006 0.000 1.023 107 I CA 0.067 61.328 61.300 -0.066 0.000 1.350 107 I CB 0.973 38.922 38.000 -0.084 0.000 1.409 107 I HN 0.057 nan 8.210 nan 0.000 0.507 108 Q N 4.957 124.800 119.800 0.072 0.000 2.421 108 Q HA 0.894 5.234 4.340 0.000 0.000 0.280 108 Q C -0.851 175.281 176.000 0.220 0.000 1.085 108 Q CA -1.171 54.710 55.803 0.130 0.000 0.807 108 Q CB 3.055 31.822 28.738 0.048 0.000 1.405 108 Q HN 0.787 nan 8.270 nan 0.000 0.419 109 G N 0.799 109.798 108.800 0.331 0.000 2.473 109 G HA2 0.265 4.225 3.960 0.000 0.000 0.298 109 G HA3 0.265 4.225 3.960 0.000 0.000 0.298 109 G C -1.531 173.474 174.900 0.174 0.000 1.575 109 G CA -0.763 44.402 45.100 0.108 0.000 0.846 109 G HN 0.855 nan 8.290 nan 0.000 0.585 110 E N 0.175 120.393 120.200 0.030 0.000 2.452 110 E HA 0.214 4.564 4.350 0.000 0.000 0.261 110 E C -0.556 176.130 176.600 0.142 0.000 0.987 110 E CA -0.433 56.016 56.400 0.081 0.000 0.926 110 E CB 1.377 31.095 29.700 0.029 0.000 0.934 110 E HN 0.404 nan 8.360 nan 0.000 0.452 111 L N 3.965 125.320 121.223 0.219 0.000 2.287 111 L HA 0.284 4.624 4.340 0.000 0.000 0.280 111 L C -0.556 176.429 176.870 0.193 0.000 1.055 111 L CA -0.445 54.550 54.840 0.259 0.000 0.863 111 L CB 0.367 42.582 42.059 0.259 0.000 1.245 111 L HN 0.491 nan 8.230 nan 0.000 0.432 112 K N 3.032 123.515 120.400 0.139 0.000 2.382 112 K HA 0.314 4.634 4.320 0.000 0.000 0.275 112 K C -0.465 176.200 176.600 0.108 0.000 1.009 112 K CA -0.148 56.201 56.287 0.104 0.000 0.970 112 K CB 0.973 33.509 32.500 0.060 0.000 0.934 112 K HN 0.460 nan 8.250 nan 0.000 0.479 113 V N 3.351 123.328 119.914 0.105 0.000 2.271 113 V HA 0.047 4.167 4.120 0.000 0.000 0.259 113 V C -0.521 175.611 176.094 0.063 0.000 1.030 113 V CA -1.167 61.190 62.300 0.094 0.000 0.957 113 V CB -0.459 31.449 31.823 0.142 0.000 1.186 113 V HN 0.781 nan 8.190 nan 0.000 0.471 114 N N 1.205 119.931 118.700 0.042 0.000 2.381 114 N HA 0.296 5.036 4.740 0.000 0.000 0.254 114 N C 0.516 176.038 175.510 0.020 0.000 1.264 114 N CA -0.188 52.879 53.050 0.028 0.000 0.942 114 N CB 0.312 38.810 38.487 0.019 0.000 1.190 114 N HN 0.498 nan 8.380 nan 0.000 0.495 115 S N -1.042 114.667 115.700 0.016 0.000 2.525 115 S HA -0.067 4.403 4.470 0.000 0.000 0.282 115 S C 0.290 174.894 174.600 0.006 0.000 1.324 115 S CA 0.446 58.652 58.200 0.011 0.000 1.025 115 S CB -0.378 62.827 63.200 0.008 0.000 0.820 115 S HN 1.185 nan 8.310 nan 0.000 0.514 116 D N -1.594 118.809 120.400 0.005 0.000 3.076 116 D HA -0.114 4.526 4.640 0.000 0.000 0.218 116 D C 0.631 176.929 176.300 -0.003 0.000 1.156 116 D CA 2.019 56.019 54.000 -0.001 0.000 0.921 116 D CB -2.061 38.736 40.800 -0.005 0.000 1.113 116 D HN 2.128 nan 8.370 nan 0.000 0.418 117 G N -0.396 108.407 108.800 0.005 0.000 2.386 117 G HA2 0.009 3.969 3.960 0.000 0.000 0.295 117 G HA3 0.009 3.969 3.960 0.000 0.000 0.295 117 G C 0.196 175.090 174.900 -0.011 0.000 0.979 117 G CA 0.984 46.087 45.100 0.006 0.000 1.193 117 G HN 1.649 nan 8.290 nan 0.000 0.508 118 S N -0.518 115.172 115.700 -0.017 0.000 2.566 118 S HA 0.850 5.320 4.470 0.000 0.000 0.298 118 S C -0.236 174.344 174.600 -0.035 0.000 1.083 118 S CA -1.238 56.934 58.200 -0.047 0.000 0.978 118 S CB 2.510 65.678 63.200 -0.055 0.000 1.073 118 S HN 0.691 nan 8.310 nan 0.000 0.491 119 L N 1.737 122.917 121.223 -0.072 0.000 2.317 119 L HA 0.599 4.939 4.340 0.000 0.000 0.281 119 L C -0.351 176.530 176.870 0.018 0.000 1.024 119 L CA -0.587 54.248 54.840 -0.008 0.000 0.810 119 L CB 1.830 43.895 42.059 0.010 0.000 1.240 119 L HN 0.701 nan 8.230 nan 0.000 0.427 120 T N 2.476 117.083 114.554 0.089 0.000 2.812 120 T HA 0.422 4.772 4.350 0.000 0.000 0.282 120 T C -0.875 173.946 174.700 0.202 0.000 0.990 120 T CA -0.314 61.857 62.100 0.119 0.000 0.960 120 T CB 1.346 70.247 68.868 0.055 0.000 0.948 120 T HN 0.315 nan 8.240 nan 0.000 0.438 121 F N 4.335 124.356 119.950 0.118 0.000 2.388 121 F HA 0.659 5.186 4.527 0.000 0.000 0.358 121 F C -0.986 174.840 175.800 0.043 0.000 1.122 121 F CA -1.032 57.019 58.000 0.085 0.000 1.056 121 F CB 0.809 39.862 39.000 0.088 0.000 1.155 121 F HN 0.261 nan 8.300 nan 0.000 0.461 122 V N 6.836 126.311 119.914 -0.732 0.000 2.311 122 V HA 0.169 4.289 4.120 0.000 0.000 0.275 122 V C 0.072 175.585 176.094 -0.969 0.000 1.022 122 V CA -0.753 61.139 62.300 -0.681 0.000 0.830 122 V CB 0.988 32.636 31.823 -0.291 0.000 1.012 122 V HN 0.757 nan 8.190 nan 0.000 0.452 123 E N 4.517 124.100 120.200 -1.030 0.000 2.376 123 E HA 0.050 4.401 4.350 0.000 0.000 0.266 123 E C 0.717 177.158 176.600 -0.265 0.000 1.009 123 E CA 0.031 56.086 56.400 -0.575 0.000 0.902 123 E CB 1.119 30.693 29.700 -0.210 0.000 0.972 123 E HN 0.899 nan 8.360 nan 0.000 0.439 124 E N 3.701 123.808 120.200 -0.154 0.000 2.244 124 E HA 0.056 4.406 4.350 0.000 0.000 0.196 124 E C 0.399 176.961 176.600 -0.063 0.000 0.939 124 E CA 0.004 56.347 56.400 -0.095 0.000 0.884 124 E CB 0.362 30.022 29.700 -0.066 0.000 0.850 124 E HN 0.557 nan 8.360 nan 0.000 0.481 125 D N -0.728 119.641 120.400 -0.051 0.000 2.809 125 D HA 0.377 5.017 4.640 0.000 0.000 0.336 125 D C -0.518 175.743 176.300 -0.065 0.000 1.367 125 D CA 0.109 54.078 54.000 -0.052 0.000 0.815 125 D CB 1.157 41.937 40.800 -0.034 0.000 1.381 125 D HN 0.277 nan 8.370 nan 0.000 0.471 126 G N -0.432 108.310 108.800 -0.096 0.000 2.334 126 G HA2 0.165 4.125 3.960 0.000 0.000 0.566 126 G HA3 0.165 4.125 3.960 0.000 0.000 0.566 126 G C -0.931 173.819 174.900 -0.251 0.000 1.413 126 G CA -0.479 44.542 45.100 -0.132 0.000 0.993 126 G HN 0.576 nan 8.290 nan 0.000 0.642 127 I N 1.464 121.870 120.570 -0.273 0.000 2.494 127 I HA 0.250 4.420 4.170 0.000 0.000 0.289 127 I C 0.512 176.342 176.117 -0.478 0.000 1.106 127 I CA 0.585 61.617 61.300 -0.446 0.000 1.369 127 I CB 0.667 38.497 38.000 -0.283 0.000 1.410 127 I HN 0.680 nan 8.210 nan 0.000 0.523 128 D N 4.147 124.123 120.400 -0.706 0.000 2.480 128 D HA 0.010 4.650 4.640 0.000 0.000 0.276 128 D C 0.013 176.032 176.300 -0.469 0.000 1.294 128 D CA -0.233 53.445 54.000 -0.536 0.000 0.829 128 D CB -0.335 40.211 40.800 -0.424 0.000 1.242 128 D HN 0.418 nan 8.370 nan 0.000 0.513 129 F N 0.194 120.054 119.950 -0.150 0.000 2.532 129 F HA 0.615 5.142 4.527 0.000 0.000 0.313 129 F C -0.004 175.790 175.800 -0.010 0.000 1.301 129 F CA -1.306 56.636 58.000 -0.098 0.000 1.154 129 F CB 0.332 39.298 39.000 -0.056 0.000 1.335 129 F HN -0.343 nan 8.300 nan 0.000 0.542 130 Q N 4.488 124.413 119.800 0.209 0.000 2.296 130 Q HA 0.275 4.615 4.340 0.000 0.000 0.262 130 Q C -2.442 173.767 176.000 0.349 0.000 0.981 130 Q CA -2.466 53.512 55.803 0.291 0.000 0.905 130 Q CB 1.145 30.032 28.738 0.248 0.000 1.186 130 Q HN 0.259 nan 8.270 nan 0.000 0.399 131 P HA 0.132 nan 4.420 nan 0.000 0.292 131 P C -1.064 176.450 177.300 0.357 0.000 1.326 131 P CA -0.344 62.969 63.100 0.354 0.000 0.787 131 P CB 0.810 32.635 31.700 0.209 0.000 0.903 132 V N 1.138 121.286 119.914 0.390 0.000 2.864 132 V HA 0.796 4.916 4.120 0.000 0.000 0.314 132 V C -0.252 175.991 176.094 0.248 0.000 1.073 132 V CA -0.708 61.778 62.300 0.309 0.000 0.956 132 V CB 1.960 34.009 31.823 0.377 0.000 1.023 132 V HN 0.409 nan 8.190 nan 0.000 0.435 133 T N 2.703 117.352 114.554 0.159 0.000 2.985 133 T HA 0.583 4.933 4.350 0.000 0.000 0.315 133 T C -0.343 174.385 174.700 0.047 0.000 1.001 133 T CA -0.412 61.744 62.100 0.094 0.000 1.016 133 T CB 1.122 70.050 68.868 0.100 0.000 0.993 133 T HN 1.135 nan 8.240 nan 0.000 0.454 134 V N 1.807 121.751 119.914 0.050 0.000 2.716 134 V HA 0.626 4.746 4.120 0.000 0.000 0.304 134 V C -0.018 176.086 176.094 0.017 0.000 1.053 134 V CA -1.097 61.211 62.300 0.013 0.000 0.984 134 V CB 1.632 33.487 31.823 0.054 0.000 1.021 134 V HN 0.836 nan 8.190 nan 0.000 0.467 135 Q N 3.086 122.888 119.800 0.005 0.000 2.331 135 Q HA 0.408 4.748 4.340 0.000 0.000 0.257 135 Q C -0.072 175.942 176.000 0.023 0.000 0.957 135 Q CA -0.590 55.220 55.803 0.012 0.000 0.923 135 Q CB 1.159 29.900 28.738 0.006 0.000 1.212 135 Q HN 0.838 nan 8.270 nan 0.000 0.443 136 M N 1.707 121.327 119.600 0.034 0.000 2.081 136 M HA -0.036 4.444 4.480 0.000 0.000 0.259 136 M C 1.262 177.589 176.300 0.045 0.000 1.274 136 M CA 0.889 56.220 55.300 0.052 0.000 1.103 136 M CB 0.160 32.797 32.600 0.062 0.000 1.349 136 M HN 0.963 nan 8.290 nan 0.000 0.435 137 A N 1.344 124.197 122.820 0.054 0.000 1.849 137 A HA -0.088 4.232 4.320 0.000 0.000 0.217 137 A C 1.588 179.193 177.584 0.035 0.000 1.202 137 A CA 2.211 54.274 52.037 0.043 0.000 0.629 137 A CB -1.584 17.445 19.000 0.047 0.000 0.834 137 A HN 0.943 nan 8.150 nan 0.000 0.447 138 G N -1.993 106.830 108.800 0.039 0.000 2.434 138 G HA2 0.255 4.215 3.960 0.000 0.000 0.150 138 G HA3 0.255 4.215 3.960 0.000 0.000 0.150 138 G C 1.072 175.988 174.900 0.027 0.000 1.744 138 G CA 0.842 45.961 45.100 0.032 0.000 0.973 138 G HN 1.087 nan 8.290 nan 0.000 0.397 139 G N -1.126 107.689 108.800 0.026 0.000 3.228 139 G HA2 0.265 4.225 3.960 0.000 0.000 0.245 139 G HA3 0.265 4.225 3.960 0.000 0.000 0.245 139 G C 0.477 175.388 174.900 0.019 0.000 1.051 139 G CA -0.117 44.995 45.100 0.020 0.000 0.809 139 G HN 0.472 nan 8.290 nan 0.000 0.531 140 E N 0.885 121.099 120.200 0.024 0.000 2.604 140 E HA 0.006 4.356 4.350 0.000 0.000 0.267 140 E C -0.117 176.487 176.600 0.006 0.000 0.970 140 E CA 0.706 57.115 56.400 0.015 0.000 0.956 140 E CB 0.508 30.220 29.700 0.019 0.000 0.939 140 E HN 0.243 nan 8.360 nan 0.000 0.465 141 R N 3.019 123.516 120.500 -0.004 0.000 2.272 141 R HA 0.347 4.687 4.340 0.000 0.000 0.323 141 R C -0.460 175.822 176.300 -0.031 0.000 1.002 141 R CA -0.693 55.404 56.100 -0.004 0.000 0.900 141 R CB 0.504 30.807 30.300 0.006 0.000 1.151 141 R HN 0.321 nan 8.270 nan 0.000 0.507 142 I N 5.028 125.575 120.570 -0.039 0.000 2.321 142 I HA 0.344 4.514 4.170 0.000 0.000 0.291 142 I C -2.497 173.575 176.117 -0.076 0.000 0.998 142 I CA -2.394 58.854 61.300 -0.087 0.000 1.227 142 I CB 1.536 39.486 38.000 -0.084 0.000 1.368 142 I HN 0.395 nan 8.210 nan 0.000 0.466 143 P HA 0.456 nan 4.420 nan 0.000 0.307 143 P C -1.533 175.553 177.300 -0.358 0.000 1.412 143 P CA -0.611 62.299 63.100 -0.316 0.000 0.985 143 P CB 1.371 32.668 31.700 -0.670 0.000 1.098 144 L N 0.900 122.048 121.223 -0.125 0.000 2.277 144 L HA 0.746 5.086 4.340 0.000 0.000 0.254 144 L C -1.183 175.793 176.870 0.177 0.000 1.044 144 L CA -1.455 53.384 54.840 -0.001 0.000 0.842 144 L CB 1.795 43.894 42.059 0.066 0.000 1.422 144 L HN 0.069 nan 8.230 nan 0.000 0.422 145 L N 2.020 123.384 121.223 0.236 0.000 2.504 145 L HA 0.407 4.747 4.340 0.000 0.000 0.249 145 L C -0.507 176.541 176.870 0.296 0.000 1.120 145 L CA -0.313 54.713 54.840 0.311 0.000 0.997 145 L CB 0.084 42.314 42.059 0.286 0.000 1.349 145 L HN 0.572 nan 8.230 nan 0.000 0.439 146 F N 3.012 123.038 119.950 0.127 0.000 2.473 146 F HA 0.108 4.635 4.527 0.000 0.000 0.405 146 F C 0.369 176.177 175.800 0.013 0.000 0.988 146 F CA 0.911 58.943 58.000 0.053 0.000 1.096 146 F CB 0.315 39.368 39.000 0.089 0.000 0.944 146 F HN 0.504 nan 8.300 nan 0.000 0.530 147 T N 4.857 119.314 114.554 -0.161 0.000 2.885 147 T HA 0.333 4.683 4.350 0.000 0.000 0.322 147 T C -1.174 172.970 174.700 -0.926 0.000 1.387 147 T CA -0.600 61.209 62.100 -0.485 0.000 1.041 147 T CB 1.645 70.376 68.868 -0.228 0.000 1.287 147 T HN 0.430 nan 8.240 nan 0.000 0.491 148 V N 4.618 123.931 119.914 -1.001 0.000 2.647 148 V HA 0.515 4.635 4.120 0.000 0.000 0.305 148 V C -0.150 175.503 176.094 -0.735 0.000 1.162 148 V CA -0.376 61.110 62.300 -1.357 0.000 1.248 148 V CB -0.353 31.093 31.823 -0.627 0.000 1.508 148 V HN 0.732 nan 8.190 nan 0.000 0.647 149 K N 1.656 121.683 120.400 -0.621 0.000 2.098 149 K HA 0.433 4.753 4.320 0.000 0.000 0.257 149 K C 0.631 177.133 176.600 -0.163 0.000 0.999 149 K CA -0.308 55.809 56.287 -0.283 0.000 0.924 149 K CB 0.461 32.865 32.500 -0.160 0.000 1.028 149 K HN 0.477 nan 8.250 nan 0.000 0.466 150 N N 0.676 119.316 118.700 -0.099 0.000 2.693 150 N HA -0.228 4.512 4.740 0.000 0.000 0.249 150 N C -0.562 174.927 175.510 -0.035 0.000 1.119 150 N CA 0.553 53.566 53.050 -0.061 0.000 0.717 150 N CB -1.377 37.091 38.487 -0.032 0.000 1.071 150 N HN 0.406 nan 8.380 nan 0.000 0.555 151 L N 0.231 121.431 121.223 -0.039 0.000 2.455 151 L HA 0.281 4.622 4.340 0.000 0.000 0.272 151 L C 0.214 177.065 176.870 -0.032 0.000 1.174 151 L CA 0.155 55.026 54.840 0.051 0.000 0.869 151 L CB 1.066 43.193 42.059 0.113 0.000 1.130 151 L HN -0.004 nan 8.230 nan 0.000 0.474 152 V N 6.601 126.538 119.914 0.038 0.000 2.380 152 V HA 0.782 4.902 4.120 0.000 0.000 0.272 152 V C -0.201 175.948 176.094 0.091 0.000 1.011 152 V CA 0.165 62.467 62.300 0.004 0.000 0.826 152 V CB 0.924 32.739 31.823 -0.014 0.000 1.040 152 V HN 1.054 nan 8.190 nan 0.000 0.441 153 A N 4.712 127.647 122.820 0.192 0.000 2.324 153 A HA 0.948 5.269 4.320 0.000 0.000 0.330 153 A C 0.010 177.755 177.584 0.268 0.000 1.165 153 A CA -0.335 51.855 52.037 0.255 0.000 0.813 153 A CB 1.690 20.899 19.000 0.350 0.000 1.197 153 A HN 0.805 nan 8.150 nan 0.000 0.484 154 S N -0.584 115.203 115.700 0.145 0.000 2.667 154 S HA 0.851 5.321 4.470 0.000 0.000 0.292 154 S C 0.190 174.677 174.600 -0.189 0.000 1.126 154 S CA -0.028 58.174 58.200 0.004 0.000 0.881 154 S CB 1.930 65.125 63.200 -0.008 0.000 1.132 154 S HN 1.195 nan 8.310 nan 0.000 0.492 155 T N -0.895 113.451 114.554 -0.347 0.000 2.762 155 T HA 0.540 4.890 4.350 0.000 0.000 0.272 155 T C -0.763 173.807 174.700 -0.217 0.000 0.982 155 T CA -0.880 60.957 62.100 -0.438 0.000 1.013 155 T CB 0.457 68.880 68.868 -0.741 0.000 1.309 155 T HN 0.354 nan 8.240 nan 0.000 0.572 156 Q N 1.240 120.932 119.800 -0.179 0.000 2.474 156 Q HA 0.331 4.671 4.340 0.000 0.000 0.256 156 Q C -2.245 173.704 176.000 -0.084 0.000 1.048 156 Q CA -1.179 54.565 55.803 -0.099 0.000 0.922 156 Q CB 0.160 28.855 28.738 -0.071 0.000 1.288 156 Q HN 0.473 nan 8.270 nan 0.000 0.484 157 P HA 0.161 nan 4.420 nan 0.000 0.278 157 P C -0.773 176.510 177.300 -0.028 0.000 1.266 157 P CA -0.391 62.687 63.100 -0.037 0.000 0.807 157 P CB 0.473 32.158 31.700 -0.026 0.000 1.094 158 N N -2.317 116.372 118.700 -0.018 0.000 2.727 158 N HA -0.142 4.598 4.740 0.000 0.000 0.249 158 N C -0.850 174.653 175.510 -0.012 0.000 1.048 158 N CA 0.614 53.657 53.050 -0.011 0.000 0.714 158 N CB -1.574 36.908 38.487 -0.008 0.000 0.959 158 N HN 0.171 nan 8.380 nan 0.000 0.544 159 V N -0.404 119.500 119.914 -0.017 0.000 2.378 159 V HA 0.452 4.572 4.120 0.000 0.000 0.288 159 V C 0.860 176.951 176.094 -0.005 0.000 1.016 159 V CA -0.075 62.216 62.300 -0.016 0.000 0.840 159 V CB 1.696 33.496 31.823 -0.038 0.000 0.994 159 V HN 0.283 nan 8.190 nan 0.000 0.431 160 T N 4.196 118.751 114.554 0.002 0.000 3.054 160 T HA 0.298 4.648 4.350 0.000 0.000 0.255 160 T C 0.237 174.940 174.700 0.005 0.000 1.035 160 T CA 0.411 62.515 62.100 0.007 0.000 0.941 160 T CB 0.060 68.933 68.868 0.008 0.000 1.026 160 T HN 0.643 nan 8.240 nan 0.000 0.533 161 S N 0.917 116.626 115.700 0.014 0.000 2.572 161 S HA 0.502 4.972 4.470 0.000 0.000 0.274 161 S C -0.766 173.870 174.600 0.059 0.000 1.150 161 S CA -0.751 57.470 58.200 0.034 0.000 0.944 161 S CB 1.557 64.769 63.200 0.019 0.000 1.071 161 S HN 0.255 nan 8.310 nan 0.000 0.479 162 I N 2.724 123.361 120.570 0.111 0.000 2.379 162 I HA 0.451 4.621 4.170 0.000 0.000 0.290 162 I C 0.645 176.831 176.117 0.114 0.000 1.063 162 I CA 0.241 61.618 61.300 0.128 0.000 1.351 162 I CB 0.819 38.921 38.000 0.170 0.000 1.410 162 I HN 0.530 nan 8.210 nan 0.000 0.505 163 T N 2.092 116.702 114.554 0.094 0.000 2.754 163 T HA 0.178 4.528 4.350 0.000 0.000 0.296 163 T C 1.032 175.775 174.700 0.073 0.000 1.205 163 T CA -0.365 61.779 62.100 0.074 0.000 1.009 163 T CB 1.561 70.461 68.868 0.053 0.000 1.368 163 T HN 0.622 nan 8.240 nan 0.000 0.509 164 T N 1.531 116.117 114.554 0.054 0.000 2.882 164 T HA -0.128 4.222 4.350 0.000 0.000 0.268 164 T C 1.881 176.615 174.700 0.057 0.000 1.104 164 T CA 2.085 64.215 62.100 0.050 0.000 1.118 164 T CB -0.430 68.457 68.868 0.032 0.000 0.831 164 T HN 0.550 nan 8.240 nan 0.000 0.529 165 S N 0.978 116.709 115.700 0.051 0.000 2.325 165 S HA -0.028 4.442 4.470 0.000 0.000 0.213 165 S C 1.371 176.002 174.600 0.052 0.000 1.031 165 S CA 0.530 58.756 58.200 0.042 0.000 0.984 165 S CB -0.665 62.551 63.200 0.028 0.000 0.939 165 S HN 0.558 nan 8.310 nan 0.000 0.438 166 T N 3.755 118.341 114.554 0.054 0.000 2.816 166 T HA 0.125 4.476 4.350 0.000 0.000 0.342 166 T C -0.203 174.561 174.700 0.107 0.000 1.066 166 T CA 0.693 62.819 62.100 0.044 0.000 1.130 166 T CB -0.183 68.732 68.868 0.079 0.000 1.074 166 T HN 0.655 nan 8.240 nan 0.000 0.525 167 D N -0.636 119.788 120.400 0.040 0.000 2.653 167 D HA 0.394 5.034 4.640 0.000 0.000 0.258 167 D C -1.706 174.618 176.300 0.040 0.000 1.252 167 D CA -0.758 53.355 54.000 0.188 0.000 0.777 167 D CB 0.647 41.515 40.800 0.113 0.000 1.339 167 D HN 0.373 nan 8.370 nan 0.000 0.422 168 F N -0.100 119.876 119.950 0.043 0.000 2.539 168 F HA 0.521 5.048 4.527 0.000 0.000 0.318 168 F C 0.251 176.049 175.800 -0.003 0.000 1.135 168 F CA -0.509 57.499 58.000 0.015 0.000 0.915 168 F CB 2.410 41.402 39.000 -0.014 0.000 1.176 168 F HN 0.050 nan 8.300 nan 0.000 0.440 169 K N 1.641 122.119 120.400 0.130 0.000 2.422 169 K HA 0.894 5.215 4.320 0.000 0.000 0.251 169 K C -0.375 176.250 176.600 0.042 0.000 0.933 169 K CA -1.092 55.230 56.287 0.059 0.000 0.798 169 K CB 3.051 35.565 32.500 0.022 0.000 1.238 169 K HN 0.861 nan 8.250 nan 0.000 0.428 170 G N 1.009 109.808 108.800 -0.003 0.000 2.428 170 G HA2 0.215 4.175 3.960 0.000 0.000 0.304 170 G HA3 0.215 4.175 3.960 0.000 0.000 0.304 170 G C -1.480 173.378 174.900 -0.070 0.000 1.303 170 G CA -0.687 44.411 45.100 -0.002 0.000 0.825 170 G HN 0.465 nan 8.290 nan 0.000 0.484 171 E N -0.773 119.416 120.200 -0.018 0.000 2.267 171 E HA 0.684 5.035 4.350 0.000 0.000 0.258 171 E C -0.617 176.083 176.600 0.167 0.000 1.074 171 E CA -0.611 55.775 56.400 -0.023 0.000 0.915 171 E CB 1.886 31.594 29.700 0.013 0.000 1.186 171 E HN 0.343 nan 8.360 nan 0.000 0.439 172 F N -0.416 119.527 119.950 -0.012 0.000 3.064 172 F HA 0.441 4.968 4.527 0.000 0.000 0.353 172 F C -0.050 175.741 175.800 -0.015 0.000 1.393 172 F CA -0.979 57.010 58.000 -0.018 0.000 1.080 172 F CB 2.044 41.039 39.000 -0.009 0.000 1.619 172 F HN 0.340 nan 8.300 nan 0.000 0.465 173 N N 0.032 118.872 118.700 0.233 0.000 2.999 173 N HA 0.290 5.030 4.740 0.000 0.000 0.244 173 N C -2.172 173.372 175.510 0.057 0.000 1.106 173 N CA -0.251 52.855 53.050 0.093 0.000 1.018 173 N CB 2.557 41.061 38.487 0.029 0.000 1.600 173 N HN 0.061 nan 8.380 nan 0.000 0.621 174 V N 4.130 124.094 119.914 0.082 0.000 2.409 174 V HA 0.391 4.511 4.120 0.000 0.000 0.290 174 V C -1.496 174.647 176.094 0.082 0.000 1.017 174 V CA -1.069 61.284 62.300 0.088 0.000 0.841 174 V CB 1.350 33.257 31.823 0.140 0.000 1.003 174 V HN 0.548 nan 8.190 nan 0.000 0.426 175 P HA 0.106 nan 4.420 nan 0.000 0.208 175 P C 0.232 177.717 177.300 0.309 0.000 1.100 175 P CA 0.593 63.764 63.100 0.118 0.000 0.673 175 P CB 0.579 32.367 31.700 0.148 0.000 0.690 176 S N -4.290 111.663 115.700 0.421 0.000 2.565 176 S HA 0.254 4.725 4.470 0.000 0.000 0.269 176 S C 0.554 175.286 174.600 0.220 0.000 1.153 176 S CA -0.653 57.744 58.200 0.328 0.000 0.835 176 S CB 0.165 63.561 63.200 0.326 0.000 1.122 176 S HN 0.173 nan 8.310 nan 0.000 0.462 177 Y N 2.862 123.173 120.300 0.018 0.000 2.030 177 Y HA -0.078 4.472 4.550 0.000 0.000 0.272 177 Y C 1.194 177.049 175.900 -0.075 0.000 1.185 177 Y CA 2.166 60.255 58.100 -0.018 0.000 1.120 177 Y CB -0.105 38.332 38.460 -0.038 0.000 0.955 177 Y HN 0.626 nan 8.280 nan 0.000 0.495 178 R N 0.215 120.650 120.500 -0.108 0.000 2.532 178 R HA 0.249 4.589 4.340 0.000 0.000 0.272 178 R C 0.721 176.874 176.300 -0.245 0.000 1.032 178 R CA 0.033 55.987 56.100 -0.245 0.000 1.089 178 R CB 0.100 30.118 30.300 -0.470 0.000 1.098 178 R HN 0.128 nan 8.270 nan 0.000 0.526 179 T N 0.772 115.249 114.554 -0.128 0.000 4.169 179 T HA 0.086 4.436 4.350 0.000 0.000 0.413 179 T C 1.576 176.169 174.700 -0.180 0.000 1.164 179 T CA 0.631 62.688 62.100 -0.071 0.000 0.996 179 T CB 0.064 68.927 68.868 -0.008 0.000 1.636 179 T HN 0.664 nan 8.240 nan 0.000 0.511 180 A N 0.332 123.145 122.820 -0.012 0.000 1.901 180 A HA 0.201 4.522 4.320 0.000 0.000 0.210 180 A C 0.943 178.528 177.584 0.002 0.000 1.208 180 A CA 0.259 52.302 52.037 0.010 0.000 0.644 180 A CB -0.609 18.465 19.000 0.124 0.000 0.863 180 A HN 0.747 nan 8.150 nan 0.000 0.454 181 N N -1.711 117.006 118.700 0.029 0.000 2.408 181 N HA 0.568 5.309 4.740 0.000 0.000 0.260 181 N C -0.717 174.870 175.510 0.128 0.000 1.242 181 N CA 0.112 53.186 53.050 0.040 0.000 0.959 181 N CB 0.709 39.199 38.487 0.004 0.000 1.201 181 N HN 0.372 nan 8.380 nan 0.000 0.511 182 F N -0.781 119.121 119.950 -0.079 0.000 2.531 182 F HA 0.053 4.580 4.527 0.000 0.000 0.278 182 F C -2.306 173.456 175.800 -0.063 0.000 0.898 182 F CA -0.943 57.008 58.000 -0.081 0.000 0.921 182 F CB 0.079 39.016 39.000 -0.106 0.000 1.412 182 F HN 0.199 nan 8.300 nan 0.000 0.598 183 L N 5.936 127.084 121.223 -0.124 0.000 2.294 183 L HA 0.359 4.699 4.340 0.000 0.000 0.283 183 L C -0.427 176.525 176.870 0.136 0.000 1.015 183 L CA -0.646 54.219 54.840 0.042 0.000 0.831 183 L CB 0.925 42.932 42.059 -0.087 0.000 1.217 183 L HN 0.512 nan 8.230 nan 0.000 0.420 184 D N 4.499 125.102 120.400 0.338 0.000 2.399 184 D HA 0.235 4.875 4.640 0.000 0.000 0.241 184 D C -2.315 174.074 176.300 0.148 0.000 1.133 184 D CA -1.146 53.039 54.000 0.309 0.000 0.890 184 D CB 0.042 40.948 40.800 0.176 0.000 1.201 184 D HN 0.318 nan 8.370 nan 0.000 0.432 185 P HA -0.095 nan 4.420 nan 0.000 0.269 185 P C -0.007 177.338 177.300 0.073 0.000 1.200 185 P CA 0.062 63.202 63.100 0.067 0.000 0.779 185 P CB 0.418 32.151 31.700 0.055 0.000 0.841 186 K N 0.567 121.011 120.400 0.074 0.000 3.467 186 K HA -0.165 4.155 4.320 0.000 0.000 0.309 186 K C 1.005 177.703 176.600 0.163 0.000 1.350 186 K CA 1.792 58.133 56.287 0.091 0.000 0.934 186 K CB -2.027 30.507 32.500 0.057 0.000 1.312 186 K HN 0.910 nan 8.250 nan 0.000 0.461 187 G N -0.654 108.246 108.800 0.166 0.000 2.284 187 G HA2 -0.422 3.538 3.960 0.000 0.000 0.261 187 G HA3 -0.422 3.538 3.960 0.000 0.000 0.261 187 G C 0.359 175.371 174.900 0.186 0.000 0.997 187 G CA 0.731 45.958 45.100 0.213 0.000 0.621 187 G HN 0.430 nan 8.290 nan 0.000 0.534 188 R N 0.601 121.198 120.500 0.163 0.000 2.905 188 R HA 0.451 4.791 4.340 0.000 0.000 0.273 188 R C 0.818 177.185 176.300 0.112 0.000 1.033 188 R CA 1.117 57.296 56.100 0.131 0.000 1.182 188 R CB 0.126 30.481 30.300 0.091 0.000 1.097 188 R HN 0.962 nan 8.270 nan 0.000 0.504 189 G N -0.800 108.054 108.800 0.090 0.000 2.356 189 G HA2 0.227 4.187 3.960 0.000 0.000 0.294 189 G HA3 0.227 4.187 3.960 0.000 0.000 0.294 189 G C -0.600 174.331 174.900 0.051 0.000 1.423 189 G CA -0.819 44.330 45.100 0.082 0.000 0.806 189 G HN 0.519 nan 8.290 nan 0.000 0.527 190 L N -0.140 121.105 121.223 0.036 0.000 2.194 190 L HA 0.488 4.828 4.340 0.000 0.000 0.197 190 L C 2.395 179.288 176.870 0.038 0.000 1.106 190 L CA 1.209 56.065 54.840 0.025 0.000 0.785 190 L CB 0.088 42.142 42.059 -0.009 0.000 0.960 190 L HN 0.711 nan 8.230 nan 0.000 0.465 191 A N -1.180 121.662 122.820 0.037 0.000 2.462 191 A HA 0.398 4.718 4.320 0.000 0.000 0.261 191 A C 0.516 178.115 177.584 0.025 0.000 1.323 191 A CA 0.585 52.645 52.037 0.039 0.000 0.913 191 A CB -0.105 18.923 19.000 0.048 0.000 1.028 191 A HN 0.463 nan 8.150 nan 0.000 0.511 192 S N -2.175 113.538 115.700 0.022 0.000 2.647 192 S HA 0.546 5.016 4.470 0.000 0.000 0.276 192 S C -0.225 174.383 174.600 0.013 0.000 1.184 192 S CA 0.720 58.923 58.200 0.006 0.000 1.025 192 S CB 0.135 63.327 63.200 -0.014 0.000 1.238 192 S HN 2.227 nan 8.310 nan 0.000 0.472 193 G N 0.331 109.121 108.800 -0.016 0.000 2.705 193 G HA2 -0.110 3.851 3.960 0.000 0.000 0.686 193 G HA3 -0.110 3.851 3.960 0.000 0.000 0.686 193 G C -0.128 174.811 174.900 0.066 0.000 1.285 193 G CA 0.226 45.327 45.100 0.003 0.000 0.800 193 G HN 1.120 nan 8.290 nan 0.000 0.611 194 Y N 1.176 121.481 120.300 0.008 0.000 2.491 194 Y HA -0.192 4.359 4.550 0.000 0.000 0.280 194 Y C 2.472 178.377 175.900 0.009 0.000 1.177 194 Y CA 2.767 60.871 58.100 0.006 0.000 1.366 194 Y CB 0.037 38.500 38.460 0.005 0.000 0.966 194 Y HN 1.087 nan 8.280 nan 0.000 0.573 195 D N -1.990 118.513 120.400 0.171 0.000 2.705 195 D HA -0.213 4.427 4.640 0.000 0.000 0.187 195 D C 0.281 176.618 176.300 0.062 0.000 1.015 195 D CA 1.294 55.354 54.000 0.099 0.000 1.030 195 D CB -1.234 39.621 40.800 0.092 0.000 1.100 195 D HN 0.383 nan 8.370 nan 0.000 0.439 196 S N -2.317 113.412 115.700 0.049 0.000 2.724 196 S HA 0.684 5.154 4.470 0.000 0.000 0.278 196 S C 0.906 175.496 174.600 -0.018 0.000 1.190 196 S CA 0.858 59.062 58.200 0.007 0.000 0.860 196 S CB 0.710 63.904 63.200 -0.011 0.000 1.206 196 S HN 0.595 nan 8.310 nan 0.000 0.507 197 A N 0.955 123.759 122.820 -0.026 0.000 1.997 197 A HA 0.008 4.328 4.320 0.000 0.000 0.221 197 A C 1.889 179.434 177.584 -0.065 0.000 1.172 197 A CA 2.505 54.522 52.037 -0.033 0.000 0.645 197 A CB -1.373 17.610 19.000 -0.029 0.000 0.813 197 A HN 1.646 nan 8.150 nan 0.000 0.454 198 I N -1.953 118.551 120.570 -0.110 0.000 4.830 198 I HA -0.516 3.654 4.170 0.000 0.000 0.043 198 I C 2.027 178.056 176.117 -0.146 0.000 0.632 198 I CA 2.659 63.840 61.300 -0.197 0.000 0.452 198 I CB -1.693 36.093 38.000 -0.356 0.000 0.469 198 I HN 0.661 nan 8.210 nan 0.000 0.154 199 A N 1.132 123.884 122.820 -0.113 0.000 2.042 199 A HA -0.025 4.295 4.320 0.000 0.000 0.222 199 A C 1.315 178.866 177.584 -0.055 0.000 1.167 199 A CA 2.006 54.000 52.037 -0.072 0.000 0.649 199 A CB -0.898 18.077 19.000 -0.041 0.000 0.809 199 A HN 0.549 nan 8.150 nan 0.000 0.457 200 L N 0.198 121.390 121.223 -0.052 0.000 2.301 200 L HA 0.257 4.597 4.340 0.000 0.000 0.278 200 L C -1.526 175.319 176.870 -0.043 0.000 1.022 200 L CA -1.722 53.095 54.840 -0.038 0.000 0.854 200 L CB 1.650 43.693 42.059 -0.027 0.000 1.226 200 L HN 0.133 nan 8.230 nan 0.000 0.429 201 P HA -0.119 nan 4.420 nan 0.000 0.214 201 P C 0.701 177.984 177.300 -0.028 0.000 1.162 201 P CA 0.948 64.024 63.100 -0.040 0.000 0.871 201 P CB 0.563 32.239 31.700 -0.039 0.000 0.783 202 Q N -0.375 119.412 119.800 -0.022 0.000 2.201 202 Q HA 0.350 4.690 4.340 0.000 0.000 0.217 202 Q C 0.574 176.566 176.000 -0.014 0.000 0.860 202 Q CA -0.506 55.288 55.803 -0.016 0.000 0.984 202 Q CB 0.130 28.861 28.738 -0.013 0.000 1.095 202 Q HN 0.174 nan 8.270 nan 0.000 0.477 203 A N 1.130 123.941 122.820 -0.016 0.000 2.366 203 A HA 0.157 4.477 4.320 0.000 0.000 0.250 203 A C 0.326 177.904 177.584 -0.010 0.000 1.099 203 A CA -0.232 51.797 52.037 -0.013 0.000 0.794 203 A CB 0.410 19.401 19.000 -0.015 0.000 1.056 203 A HN -0.019 nan 8.150 nan 0.000 0.499 204 K N 1.402 121.797 120.400 -0.007 0.000 2.237 204 K HA 0.015 4.335 4.320 0.000 0.000 0.283 204 K C 0.838 177.436 176.600 -0.004 0.000 1.080 204 K CA 0.190 56.474 56.287 -0.004 0.000 0.965 204 K CB 0.545 33.043 32.500 -0.003 0.000 1.098 204 K HN 0.832 nan 8.250 nan 0.000 0.434 205 E N 2.845 123.043 120.200 -0.004 0.000 2.072 205 E HA -0.244 4.106 4.350 0.000 0.000 0.218 205 E C 0.122 176.723 176.600 0.001 0.000 1.051 205 E CA 1.774 58.172 56.400 -0.003 0.000 0.880 205 E CB 0.056 29.755 29.700 -0.001 0.000 0.783 205 E HN 0.612 nan 8.360 nan 0.000 0.473 206 E N 0.424 120.625 120.200 0.002 0.000 2.360 206 E HA 0.029 4.379 4.350 0.000 0.000 0.269 206 E C 0.264 176.866 176.600 0.004 0.000 1.022 206 E CA 0.722 57.125 56.400 0.004 0.000 0.887 206 E CB 1.334 31.037 29.700 0.005 0.000 0.990 206 E HN 0.537 nan 8.360 nan 0.000 0.426 207 E N 1.398 121.602 120.200 0.006 0.000 4.287 207 E HA -0.133 4.217 4.350 0.000 0.000 0.423 207 E C -0.201 176.403 176.600 0.007 0.000 0.527 207 E CA 0.452 56.856 56.400 0.007 0.000 1.509 207 E CB -1.077 28.625 29.700 0.005 0.000 1.968 207 E HN 0.579 nan 8.360 nan 0.000 0.308 208 L N 0.063 121.289 121.223 0.006 0.000 2.766 208 L HA 0.451 4.791 4.340 0.000 0.000 0.242 208 L C 2.357 179.233 176.870 0.009 0.000 1.136 208 L CA 0.609 55.453 54.840 0.006 0.000 0.933 208 L CB 0.221 42.282 42.059 0.003 0.000 1.241 208 L HN 0.219 nan 8.230 nan 0.000 0.522 209 A N 1.170 123.996 122.820 0.011 0.000 1.892 209 A HA -0.296 4.024 4.320 0.000 0.000 0.218 209 A C 2.339 179.932 177.584 0.016 0.000 1.188 209 A CA 2.105 54.151 52.037 0.014 0.000 0.631 209 A CB -0.436 18.573 19.000 0.015 0.000 0.822 209 A HN 0.328 nan 8.150 nan 0.000 0.447 210 R N -0.157 120.353 120.500 0.015 0.000 2.134 210 R HA -0.193 4.147 4.340 0.000 0.000 0.248 210 R C 2.130 178.438 176.300 0.013 0.000 1.143 210 R CA 2.330 58.440 56.100 0.017 0.000 0.957 210 R CB -0.776 29.534 30.300 0.016 0.000 0.867 210 R HN 0.499 nan 8.270 nan 0.000 0.441 211 A N -0.115 122.711 122.820 0.009 0.000 1.861 211 A HA -0.031 4.289 4.320 0.000 0.000 0.212 211 A C 1.797 179.390 177.584 0.014 0.000 1.199 211 A CA 1.159 53.200 52.037 0.007 0.000 0.613 211 A CB -0.534 18.470 19.000 0.006 0.000 0.846 211 A HN 0.393 nan 8.150 nan 0.000 0.446 212 N N 0.345 119.055 118.700 0.017 0.000 2.006 212 N HA -0.115 4.626 4.740 0.000 0.000 0.196 212 N C 1.030 176.556 175.510 0.027 0.000 1.070 212 N CA 1.417 54.481 53.050 0.024 0.000 0.859 212 N CB -1.196 37.304 38.487 0.021 0.000 1.060 212 N HN 0.337 nan 8.380 nan 0.000 0.424 213 V N 3.452 123.382 119.914 0.026 0.000 2.458 213 V HA -0.000 4.120 4.120 0.000 0.000 0.287 213 V C -0.308 175.803 176.094 0.028 0.000 1.009 213 V CA -0.091 62.227 62.300 0.030 0.000 1.091 213 V CB -0.123 31.718 31.823 0.030 0.000 0.960 213 V HN 0.135 nan 8.190 nan 0.000 0.476 214 K N 6.892 127.309 120.400 0.028 0.000 2.268 214 K HA 0.440 4.760 4.320 0.000 0.000 0.276 214 K C -0.135 176.489 176.600 0.040 0.000 1.080 214 K CA -0.384 55.913 56.287 0.016 0.000 0.910 214 K CB 1.133 33.629 32.500 -0.008 0.000 1.163 214 K HN 0.706 nan 8.250 nan 0.000 0.465 215 R N 1.130 121.664 120.500 0.056 0.000 2.615 215 R HA 0.357 4.697 4.340 0.000 0.000 0.270 215 R C -0.209 176.192 176.300 0.168 0.000 1.081 215 R CA -0.221 55.940 56.100 0.102 0.000 1.154 215 R CB 0.506 30.858 30.300 0.087 0.000 1.063 215 R HN 0.531 nan 8.270 nan 0.000 0.519 216 F N 1.392 121.351 119.950 0.015 0.000 2.460 216 F HA 0.300 4.828 4.527 0.000 0.000 0.341 216 F C -0.027 175.784 175.800 0.018 0.000 1.130 216 F CA -0.996 57.013 58.000 0.015 0.000 0.962 216 F CB 1.329 40.337 39.000 0.012 0.000 1.171 216 F HN 0.737 nan 8.300 nan 0.000 0.436 217 S N 5.709 121.724 115.700 0.525 0.000 2.593 217 S HA 0.525 4.995 4.470 0.000 0.000 0.269 217 S C -1.002 173.609 174.600 0.020 0.000 1.334 217 S CA -0.559 57.764 58.200 0.205 0.000 1.015 217 S CB 1.969 65.285 63.200 0.193 0.000 0.912 217 S HN 0.696 nan 8.310 nan 0.000 0.541 218 L N 2.004 123.220 121.223 -0.011 0.000 2.596 218 L HA 0.589 4.930 4.340 0.000 0.000 0.265 218 L C -0.630 176.243 176.870 0.005 0.000 0.962 218 L CA 0.261 55.072 54.840 -0.049 0.000 0.891 218 L CB 1.767 43.758 42.059 -0.113 0.000 1.248 218 L HN 1.182 nan 8.230 nan 0.000 0.410 219 T N 0.383 114.959 114.554 0.037 0.000 2.883 219 T HA 0.639 4.989 4.350 0.000 0.000 0.301 219 T C -0.787 173.962 174.700 0.080 0.000 1.158 219 T CA -1.124 61.008 62.100 0.053 0.000 1.007 219 T CB 1.862 70.768 68.868 0.063 0.000 1.186 219 T HN 0.287 nan 8.240 nan 0.000 0.499 220 K N 0.883 121.325 120.400 0.070 0.000 2.218 220 K HA 0.501 4.821 4.320 0.000 0.000 0.276 220 K C 1.172 177.831 176.600 0.098 0.000 1.022 220 K CA -0.181 56.158 56.287 0.086 0.000 0.946 220 K CB 1.355 33.877 32.500 0.036 0.000 1.000 220 K HN 0.889 nan 8.250 nan 0.000 0.468 221 G N 1.150 110.034 108.800 0.141 0.000 2.682 221 G HA2 -0.050 3.910 3.960 0.000 0.000 0.221 221 G HA3 -0.050 3.910 3.960 0.000 0.000 0.221 221 G C -0.790 173.827 174.900 -0.471 0.000 1.386 221 G CA -0.083 45.002 45.100 -0.025 0.000 0.909 221 G HN 0.675 nan 8.290 nan 0.000 0.558 222 Q N -0.366 118.876 119.800 -0.929 0.000 2.205 222 Q HA -0.117 4.223 4.340 0.000 0.000 0.295 222 Q C -0.676 174.998 176.000 -0.542 0.000 1.133 222 Q CA -0.006 55.452 55.803 -0.575 0.000 0.628 222 Q CB -1.822 26.766 28.738 -0.250 0.000 0.880 222 Q HN 0.599 nan 8.270 nan 0.000 0.329 223 I N -1.982 118.231 120.570 -0.596 0.000 3.640 223 I HA 0.805 4.975 4.170 0.000 0.000 0.288 223 I C 0.297 176.362 176.117 -0.086 0.000 1.248 223 I CA -0.609 60.542 61.300 -0.248 0.000 0.911 223 I CB 1.261 39.187 38.000 -0.123 0.000 1.533 223 I HN 0.186 nan 8.210 nan 0.000 0.686 224 S N 1.195 116.903 115.700 0.014 0.000 2.605 224 S HA 0.639 5.109 4.470 0.000 0.000 0.279 224 S C -1.290 173.387 174.600 0.127 0.000 1.166 224 S CA -0.408 57.833 58.200 0.068 0.000 0.975 224 S CB 0.987 64.225 63.200 0.063 0.000 1.111 224 S HN 0.419 nan 8.310 nan 0.000 0.465 225 L N 3.400 124.715 121.223 0.154 0.000 2.316 225 L HA 0.524 4.864 4.340 0.000 0.000 0.280 225 L C 0.119 177.211 176.870 0.370 0.000 1.006 225 L CA -0.236 54.723 54.840 0.198 0.000 0.836 225 L CB 1.241 43.203 42.059 -0.162 0.000 1.221 225 L HN 0.685 nan 8.230 nan 0.000 0.418 226 N N 2.340 121.253 118.700 0.356 0.000 2.372 226 N HA 0.549 5.289 4.740 0.000 0.000 0.291 226 N C -0.839 174.843 175.510 0.287 0.000 1.024 226 N CA -0.525 52.698 53.050 0.288 0.000 0.873 226 N CB 1.921 40.512 38.487 0.174 0.000 1.206 226 N HN 0.248 nan 8.380 nan 0.000 0.486 227 V N 2.018 122.074 119.914 0.238 0.000 2.953 227 V HA 0.455 4.575 4.120 0.000 0.000 0.304 227 V C 0.990 177.114 176.094 0.049 0.000 1.073 227 V CA 0.011 62.381 62.300 0.116 0.000 1.064 227 V CB 1.272 33.177 31.823 0.136 0.000 1.047 227 V HN 0.930 nan 8.190 nan 0.000 0.478 228 A N 2.357 125.167 122.820 -0.018 0.000 2.334 228 A HA 0.387 4.708 4.320 0.000 0.000 0.184 228 A C 0.472 178.038 177.584 -0.030 0.000 1.594 228 A CA -0.073 51.953 52.037 -0.017 0.000 1.162 228 A CB 0.527 19.510 19.000 -0.029 0.000 1.426 228 A HN 0.686 nan 8.150 nan 0.000 0.494 229 K N 0.602 120.970 120.400 -0.052 0.000 2.601 229 K HA 0.612 4.933 4.320 0.000 0.000 0.249 229 K C -1.708 174.870 176.600 -0.036 0.000 0.966 229 K CA -0.304 55.956 56.287 -0.045 0.000 0.827 229 K CB 2.767 35.227 32.500 -0.068 0.000 1.178 229 K HN 0.026 nan 8.250 nan 0.000 0.437 230 V N 1.326 121.238 119.914 -0.003 0.000 2.823 230 V HA 0.368 4.488 4.120 0.000 0.000 0.312 230 V C -0.775 175.341 176.094 0.037 0.000 1.072 230 V CA -0.859 61.455 62.300 0.023 0.000 0.937 230 V CB 2.172 34.028 31.823 0.055 0.000 1.013 230 V HN 0.772 nan 8.190 nan 0.000 0.430 231 D N 2.025 122.459 120.400 0.057 0.000 2.362 231 D HA 0.388 5.028 4.640 0.000 0.000 0.247 231 D C 0.932 177.316 176.300 0.139 0.000 1.050 231 D CA 0.030 54.072 54.000 0.070 0.000 0.839 231 D CB 2.728 43.559 40.800 0.051 0.000 1.283 231 D HN 0.619 nan 8.370 nan 0.000 0.477 232 G N 3.707 112.584 108.800 0.128 0.000 2.402 232 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 232 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 232 G C 1.490 176.526 174.900 0.226 0.000 1.162 232 G CA 0.811 46.008 45.100 0.160 0.000 0.777 232 G HN 0.629 nan 8.290 nan 0.000 0.539 233 R N 0.203 120.803 120.500 0.166 0.000 2.066 233 R HA 0.020 4.360 4.340 0.000 0.000 0.224 233 R C 2.554 178.993 176.300 0.232 0.000 1.122 233 R CA 1.886 58.090 56.100 0.174 0.000 0.974 233 R CB -1.481 28.878 30.300 0.098 0.000 0.871 233 R HN 0.267 nan 8.270 nan 0.000 0.435 234 T N -2.300 112.350 114.554 0.160 0.000 2.778 234 T HA -0.027 4.323 4.350 0.000 0.000 0.269 234 T C 1.760 176.517 174.700 0.094 0.000 1.050 234 T CA 1.530 63.701 62.100 0.118 0.000 1.137 234 T CB -0.624 68.291 68.868 0.077 0.000 0.860 234 T HN 0.663 nan 8.240 nan 0.000 0.468 235 G N 1.024 109.865 108.800 0.068 0.000 2.176 235 G HA2 -0.237 3.723 3.960 0.000 0.000 0.253 235 G HA3 -0.237 3.723 3.960 0.000 0.000 0.253 235 G C -0.172 174.607 174.900 -0.202 0.000 0.979 235 G CA 0.173 45.076 45.100 -0.328 0.000 0.641 235 G HN 0.708 nan 8.290 nan 0.000 0.530 236 E N 0.123 120.321 120.200 -0.004 0.000 2.373 236 E HA 0.595 4.945 4.350 0.000 0.000 0.267 236 E C 0.325 176.960 176.600 0.059 0.000 1.032 236 E CA 0.358 56.827 56.400 0.115 0.000 0.889 236 E CB 1.500 31.295 29.700 0.158 0.000 0.984 236 E HN 0.765 nan 8.360 nan 0.000 0.425 237 I N -0.794 119.827 120.570 0.085 0.000 2.743 237 I HA 0.641 4.811 4.170 0.000 0.000 0.292 237 I C -1.803 174.247 176.117 -0.111 0.000 1.343 237 I CA -0.501 60.789 61.300 -0.017 0.000 1.038 237 I CB 1.630 39.611 38.000 -0.031 0.000 1.311 237 I HN 0.602 nan 8.210 nan 0.000 0.426 238 A N 4.239 126.919 122.820 -0.233 0.000 2.435 238 A HA 1.092 5.412 4.320 0.000 0.000 0.296 238 A C -0.241 176.993 177.584 -0.583 0.000 1.147 238 A CA -0.256 51.494 52.037 -0.478 0.000 0.775 238 A CB 1.615 20.474 19.000 -0.235 0.000 1.340 238 A HN 1.694 nan 8.150 nan 0.000 0.427 239 G N -1.377 107.007 108.800 -0.694 0.000 2.313 239 G HA2 0.524 4.485 3.960 0.000 0.000 0.296 239 G HA3 0.524 4.485 3.960 0.000 0.000 0.296 239 G C -0.688 174.213 174.900 0.001 0.000 1.356 239 G CA 0.260 45.191 45.100 -0.281 0.000 0.833 239 G HN 1.163 nan 8.290 nan 0.000 0.552 240 T N -0.535 114.091 114.554 0.120 0.000 2.913 240 T HA 0.721 5.071 4.350 0.000 0.000 0.287 240 T C -0.592 174.284 174.700 0.293 0.000 1.008 240 T CA -0.181 61.979 62.100 0.101 0.000 1.067 240 T CB 0.289 69.160 68.868 0.005 0.000 0.996 240 T HN 1.402 nan 8.240 nan 0.000 0.513 241 F N 0.906 120.982 119.950 0.210 0.000 2.599 241 F HA 0.774 5.301 4.527 0.000 0.000 0.311 241 F C -0.800 175.045 175.800 0.075 0.000 1.076 241 F CA -1.504 56.576 58.000 0.133 0.000 0.937 241 F CB 1.568 40.623 39.000 0.091 0.000 1.282 241 F HN 0.541 nan 8.300 nan 0.000 0.460 242 E N 2.033 122.486 120.200 0.421 0.000 2.343 242 E HA 0.404 4.754 4.350 0.000 0.000 0.260 242 E C -1.633 175.079 176.600 0.187 0.000 0.908 242 E CA -0.552 56.002 56.400 0.257 0.000 0.814 242 E CB 1.619 31.371 29.700 0.087 0.000 1.302 242 E HN 0.841 nan 8.360 nan 0.000 0.408 243 S N 2.987 118.818 115.700 0.218 0.000 2.508 243 S HA 0.445 4.915 4.470 0.000 0.000 0.284 243 S C -0.107 174.521 174.600 0.047 0.000 1.192 243 S CA -0.823 57.443 58.200 0.110 0.000 1.070 243 S CB 1.876 65.255 63.200 0.299 0.000 1.004 243 S HN 0.553 nan 8.310 nan 0.000 0.493 244 E N 1.909 122.107 120.200 -0.003 0.000 2.186 244 E HA 0.283 4.633 4.350 0.000 0.000 0.255 244 E C -0.425 176.209 176.600 0.056 0.000 0.881 244 E CA -0.412 56.012 56.400 0.040 0.000 0.752 244 E CB 0.780 30.514 29.700 0.056 0.000 1.176 244 E HN 0.852 nan 8.360 nan 0.000 0.421 245 Q N 3.957 123.823 119.800 0.111 0.000 3.022 245 Q HA 0.571 4.911 4.340 0.000 0.000 0.313 245 Q C -0.843 175.230 176.000 0.121 0.000 1.018 245 Q CA -0.959 54.930 55.803 0.144 0.000 0.799 245 Q CB 1.252 30.137 28.738 0.246 0.000 1.498 245 Q HN 0.347 nan 8.270 nan 0.000 0.494 246 L N 0.780 122.075 121.223 0.119 0.000 2.335 246 L HA 0.518 4.858 4.340 0.000 0.000 0.268 246 L C 0.499 177.418 176.870 0.082 0.000 1.016 246 L CA -0.732 54.163 54.840 0.091 0.000 0.805 246 L CB 1.800 43.904 42.059 0.076 0.000 1.311 246 L HN 1.008 nan 8.230 nan 0.000 0.456 247 S N -1.147 114.580 115.700 0.045 0.000 2.666 247 S HA 0.166 4.636 4.470 0.000 0.000 0.230 247 S C -0.443 174.141 174.600 -0.026 0.000 1.146 247 S CA -0.467 57.730 58.200 -0.005 0.000 1.162 247 S CB 0.387 63.553 63.200 -0.056 0.000 1.085 247 S HN 0.604 nan 8.310 nan 0.000 0.514 248 D N 0.677 121.014 120.400 -0.105 0.000 2.313 248 D HA 0.330 4.971 4.640 0.000 0.000 0.239 248 D C 0.254 176.587 176.300 0.054 0.000 1.142 248 D CA -0.325 53.642 54.000 -0.056 0.000 0.847 248 D CB 1.202 41.893 40.800 -0.183 0.000 1.082 248 D HN 0.455 nan 8.370 nan 0.000 0.480 249 D N 3.055 123.504 120.400 0.082 0.000 2.183 249 D HA -0.176 4.464 4.640 0.000 0.000 0.203 249 D C 0.142 176.524 176.300 0.137 0.000 0.969 249 D CA 0.710 54.775 54.000 0.109 0.000 0.842 249 D CB -0.026 40.840 40.800 0.110 0.000 0.957 249 D HN 0.587 nan 8.370 nan 0.000 0.484 250 D N -0.421 120.015 120.400 0.059 0.000 2.705 250 D HA -0.236 4.404 4.640 0.000 0.000 0.240 250 D C 0.553 176.810 176.300 -0.070 0.000 1.137 250 D CA 0.693 54.667 54.000 -0.044 0.000 0.677 250 D CB -0.754 39.989 40.800 -0.096 0.000 1.049 250 D HN 0.233 nan 8.370 nan 0.000 0.427 251 M N -2.951 116.596 119.600 -0.089 0.000 2.788 251 M HA -0.307 4.173 4.480 0.000 0.000 0.141 251 M C 1.682 177.981 176.300 -0.001 0.000 0.705 251 M CA 2.700 57.954 55.300 -0.077 0.000 0.538 251 M CB -2.250 30.286 32.600 -0.107 0.000 1.991 251 M HN 0.642 nan 8.290 nan 0.000 0.256 252 G N -2.765 106.041 108.800 0.011 0.000 4.195 252 G HA2 0.484 4.445 3.960 0.000 0.000 0.150 252 G HA3 0.484 4.445 3.960 0.000 0.000 0.150 252 G C 0.911 175.840 174.900 0.047 0.000 1.058 252 G CA 1.057 46.180 45.100 0.037 0.000 0.859 252 G HN 0.915 nan 8.290 nan 0.000 0.547 253 A N 1.347 124.172 122.820 0.009 0.000 2.428 253 A HA -0.095 4.225 4.320 0.000 0.000 0.232 253 A C 1.080 178.711 177.584 0.079 0.000 1.624 253 A CA 2.024 54.046 52.037 -0.024 0.000 0.985 253 A CB -1.695 17.186 19.000 -0.198 0.000 0.733 253 A HN 1.180 nan 8.150 nan 0.000 0.525 254 H N -1.609 117.460 119.070 -0.001 0.000 2.573 254 H HA 0.665 5.221 4.556 0.000 0.000 0.351 254 H C -0.890 174.459 175.328 0.035 0.000 1.163 254 H CA -1.254 54.805 56.048 0.018 0.000 1.205 254 H CB 1.040 30.808 29.762 0.010 0.000 1.605 254 H HN 0.336 nan 8.280 nan 0.000 0.525 255 E N 3.576 123.843 120.200 0.112 0.000 2.366 255 E HA 0.065 4.415 4.350 0.000 0.000 0.266 255 E C -1.902 174.668 176.600 -0.051 0.000 1.015 255 E CA -1.592 54.829 56.400 0.034 0.000 0.906 255 E CB 0.925 30.645 29.700 0.032 0.000 0.979 255 E HN 0.554 nan 8.360 nan 0.000 0.443 256 P HA -0.012 nan 4.420 nan 0.000 0.270 256 P C -0.399 176.945 177.300 0.074 0.000 1.227 256 P CA 0.365 63.413 63.100 -0.086 0.000 0.788 256 P CB 0.779 32.466 31.700 -0.022 0.000 0.926 257 H N -0.485 118.494 119.070 -0.151 0.000 2.529 257 H HA 0.255 4.811 4.556 0.000 0.000 0.348 257 H C 0.295 175.609 175.328 -0.023 0.000 1.152 257 H CA -0.760 55.238 56.048 -0.083 0.000 1.202 257 H CB 1.547 31.265 29.762 -0.073 0.000 1.562 257 H HN 0.448 nan 8.280 nan 0.000 0.515 258 E N 1.587 121.833 120.200 0.077 0.000 2.366 258 E HA 0.285 4.635 4.350 0.000 0.000 0.266 258 E C -0.792 175.942 176.600 0.223 0.000 1.051 258 E CA -0.376 56.089 56.400 0.108 0.000 0.884 258 E CB 1.811 31.531 29.700 0.033 0.000 1.006 258 E HN 0.135 nan 8.360 nan 0.000 0.417 259 V N 2.525 122.571 119.914 0.221 0.000 2.808 259 V HA 0.286 4.406 4.120 0.000 0.000 0.308 259 V C -0.446 175.694 176.094 0.077 0.000 1.099 259 V CA -0.870 61.535 62.300 0.177 0.000 0.920 259 V CB 2.250 34.111 31.823 0.063 0.000 1.014 259 V HN 0.517 nan 8.190 nan 0.000 0.425 260 K N 3.548 123.871 120.400 -0.130 0.000 2.207 260 K HA 0.713 5.033 4.320 0.000 0.000 0.255 260 K C -1.706 174.725 176.600 -0.283 0.000 0.941 260 K CA -0.726 55.406 56.287 -0.259 0.000 0.825 260 K CB 1.649 33.758 32.500 -0.652 0.000 1.119 260 K HN 0.433 nan 8.250 nan 0.000 0.430 261 I N 3.537 123.982 120.570 -0.209 0.000 2.498 261 I HA 0.307 4.477 4.170 0.000 0.000 0.290 261 I C -0.570 175.527 176.117 -0.034 0.000 1.032 261 I CA -0.554 60.576 61.300 -0.283 0.000 1.073 261 I CB 1.818 39.537 38.000 -0.469 0.000 1.251 261 I HN 0.694 nan 8.210 nan 0.000 0.426 262 Q N 3.169 122.905 119.800 -0.107 0.000 2.423 262 Q HA 0.869 5.209 4.340 0.000 0.000 0.278 262 Q C -0.336 175.414 176.000 -0.417 0.000 1.097 262 Q CA -1.037 54.632 55.803 -0.222 0.000 0.809 262 Q CB 3.631 32.273 28.738 -0.159 0.000 1.391 262 Q HN 0.901 nan 8.270 nan 0.000 0.428 263 G N -0.369 107.936 108.800 -0.825 0.000 2.321 263 G HA2 0.335 4.295 3.960 0.000 0.000 0.298 263 G HA3 0.335 4.295 3.960 0.000 0.000 0.298 263 G C -1.434 173.007 174.900 -0.766 0.000 1.385 263 G CA -0.758 43.942 45.100 -0.667 0.000 0.856 263 G HN 0.392 nan 8.290 nan 0.000 0.584 264 V N -0.369 119.383 119.914 -0.270 0.000 2.997 264 V HA 0.852 4.972 4.120 0.000 0.000 0.311 264 V C -0.065 176.179 176.094 0.250 0.000 1.066 264 V CA -0.537 61.733 62.300 -0.051 0.000 1.039 264 V CB 1.111 32.914 31.823 -0.034 0.000 1.081 264 V HN 1.377 nan 8.190 nan 0.000 0.467 265 F N 1.813 121.877 119.950 0.190 0.000 2.581 265 F HA 0.753 5.280 4.527 0.000 0.000 0.311 265 F C -1.288 174.618 175.800 0.176 0.000 1.113 265 F CA -1.167 56.990 58.000 0.261 0.000 0.935 265 F CB 1.222 40.436 39.000 0.356 0.000 1.232 265 F HN 0.578 nan 8.300 nan 0.000 0.445 266 Y N 4.050 124.353 120.300 0.005 0.000 2.545 266 Y HA 0.849 5.399 4.550 0.000 0.000 0.324 266 Y C -1.097 174.833 175.900 0.049 0.000 1.220 266 Y CA -1.702 56.311 58.100 -0.146 0.000 1.290 266 Y CB 1.820 40.241 38.460 -0.065 0.000 1.355 266 Y HN 1.216 nan 8.280 nan 0.000 0.516 267 A N 2.526 124.865 122.820 -0.802 0.000 1.819 267 A HA 0.425 4.745 4.320 0.000 0.000 0.279 267 A C -0.932 176.288 177.584 -0.607 0.000 1.037 267 A CA -0.183 51.448 52.037 -0.677 0.000 0.917 267 A CB -0.878 18.021 19.000 -0.168 0.000 1.193 267 A HN 1.154 nan 8.150 nan 0.000 0.343 268 S N 2.093 117.357 115.700 -0.726 0.000 2.549 268 S HA 0.717 5.187 4.470 0.000 0.000 0.279 268 S C 0.109 174.580 174.600 -0.215 0.000 1.321 268 S CA -0.184 57.865 58.200 -0.252 0.000 1.054 268 S CB 0.538 63.699 63.200 -0.065 0.000 0.899 268 S HN 0.613 nan 8.310 nan 0.000 0.497 269 I N 2.625 123.068 120.570 -0.212 0.000 2.441 269 I HA 0.473 4.643 4.170 0.000 0.000 0.295 269 I C 0.088 176.117 176.117 -0.148 0.000 0.994 269 I CA -0.619 60.541 61.300 -0.233 0.000 1.144 269 I CB 1.749 39.490 38.000 -0.432 0.000 1.314 269 I HN 0.897 nan 8.210 nan 0.000 0.445 270 E N 6.201 126.406 120.200 0.008 0.000 2.416 270 E HA 0.657 5.007 4.350 0.000 0.000 0.273 270 E C -2.906 173.844 176.600 0.250 0.000 0.935 270 E CA -2.116 54.357 56.400 0.122 0.000 0.784 270 E CB 1.842 31.588 29.700 0.077 0.000 1.301 270 E HN 0.132 nan 8.360 nan 0.000 0.454 271 P HA 0.000 nan 4.420 nan 0.000 0.216 271 P CA 0.000 63.134 63.100 0.056 0.000 0.800 271 P CB 0.000 31.659 31.700 -0.068 0.000 0.726