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 3bz1_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 EPA 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 0.000 174.699 174.700 -0.002 0.000 1.109 30 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 30 T CB 0.000 68.871 68.868 0.004 0.000 0.612 31 L N 1.813 123.037 121.223 0.001 0.000 2.362 31 L HA 0.819 5.159 4.340 -0.000 0.000 0.271 31 L C 1.039 177.921 176.870 0.020 0.000 1.002 31 L CA -0.836 54.005 54.840 0.002 0.000 0.818 31 L CB 1.596 43.648 42.059 -0.011 0.000 1.298 31 L HN 1.074 nan 8.230 nan 0.000 0.420 32 T N -2.141 112.430 114.554 0.028 0.000 2.754 32 T HA 0.135 4.485 4.350 -0.000 0.000 0.286 32 T C 1.128 175.882 174.700 0.090 0.000 0.997 32 T CA 0.138 62.275 62.100 0.062 0.000 0.982 32 T CB 0.385 69.290 68.868 0.061 0.000 1.027 32 T HN 0.532 nan 8.240 nan 0.000 0.529 33 Y N 1.433 121.732 120.300 -0.001 0.000 2.081 33 Y HA -0.189 4.361 4.550 -0.000 0.000 0.280 33 Y C 1.995 177.894 175.900 -0.001 0.000 1.163 33 Y CA 2.541 60.641 58.100 -0.000 0.000 1.135 33 Y CB -1.037 37.424 38.460 0.001 0.000 0.970 33 Y HN 0.813 nan 8.280 nan 0.000 0.498 34 D N -0.083 120.317 120.400 0.000 0.000 2.228 34 D HA -0.188 4.452 4.640 -0.000 0.000 0.203 34 D C 1.379 177.611 176.300 -0.113 0.000 0.988 34 D CA 1.665 55.607 54.000 -0.096 0.000 0.864 34 D CB -0.297 40.508 40.800 0.009 0.000 0.928 34 D HN 0.454 nan 8.370 nan 0.000 0.469 35 D N -0.692 119.668 120.400 -0.067 0.000 2.363 35 D HA 0.007 4.647 4.640 -0.000 0.000 0.226 35 D C 1.173 177.421 176.300 -0.086 0.000 1.020 35 D CA 0.457 54.422 54.000 -0.059 0.000 0.892 35 D CB 0.487 41.271 40.800 -0.027 0.000 0.900 35 D HN 0.292 nan 8.370 nan 0.000 0.531 36 I N -0.744 119.738 120.570 -0.147 0.000 4.398 36 I HA -0.062 4.108 4.170 -0.000 0.000 0.310 36 I C 0.328 176.318 176.117 -0.211 0.000 1.232 36 I CA 0.159 61.372 61.300 -0.146 0.000 1.312 36 I CB 0.325 38.259 38.000 -0.109 0.000 1.347 36 I HN -0.307 nan 8.210 nan 0.000 0.454 37 V N 3.053 122.733 119.914 -0.390 0.000 2.742 37 V HA 0.132 4.252 4.120 -0.000 0.000 0.302 37 V C 1.661 177.634 176.094 -0.201 0.000 1.133 37 V CA 1.327 63.377 62.300 -0.417 0.000 1.284 37 V CB -1.122 30.362 31.823 -0.566 0.000 0.850 37 V HN 0.793 nan 8.190 nan 0.000 0.494 38 G N 3.705 112.424 108.800 -0.135 0.000 2.212 38 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.266 38 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.266 38 G C 0.924 175.788 174.900 -0.060 0.000 0.978 38 G CA 1.200 46.254 45.100 -0.077 0.000 0.632 38 G HN 1.314 nan 8.290 nan 0.000 0.537 39 T N -2.390 112.122 114.554 -0.070 0.000 3.043 39 T HA 0.402 4.752 4.350 -0.000 0.000 0.263 39 T C 2.602 177.280 174.700 -0.037 0.000 1.094 39 T CA 1.899 63.969 62.100 -0.051 0.000 1.127 39 T CB 0.096 68.930 68.868 -0.056 0.000 0.905 39 T HN 2.261 nan 8.240 nan 0.000 0.490 40 G N 0.761 109.540 108.800 -0.036 0.000 2.195 40 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 40 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 40 G C 0.627 175.518 174.900 -0.015 0.000 0.984 40 G CA 0.301 45.390 45.100 -0.018 0.000 0.633 40 G HN 0.495 nan 8.290 nan 0.000 0.525 41 L N 1.404 122.611 121.223 -0.027 0.000 2.187 41 L HA 0.290 4.630 4.340 -0.000 0.000 0.213 41 L C 3.001 179.863 176.870 -0.013 0.000 1.100 41 L CA 2.949 57.774 54.840 -0.025 0.000 0.765 41 L CB -0.758 41.279 42.059 -0.037 0.000 0.904 41 L HN 0.741 nan 8.230 nan 0.000 0.437 42 A N -1.107 121.707 122.820 -0.009 0.000 2.067 42 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 42 A C 1.788 179.389 177.584 0.028 0.000 1.158 42 A CA 1.385 53.431 52.037 0.015 0.000 0.661 42 A CB -0.664 18.350 19.000 0.024 0.000 0.801 42 A HN 0.525 nan 8.150 nan 0.000 0.452 43 N N 0.276 118.992 118.700 0.026 0.000 2.376 43 N HA 0.085 4.825 4.740 -0.000 0.000 0.249 43 N C -0.971 174.565 175.510 0.043 0.000 1.140 43 N CA 0.084 53.158 53.050 0.041 0.000 0.870 43 N CB 0.044 38.557 38.487 0.043 0.000 1.124 43 N HN 0.062 nan 8.380 nan 0.000 0.505 44 K N 0.474 120.892 120.400 0.030 0.000 2.545 44 K HA 0.307 4.627 4.320 -0.000 0.000 0.252 44 K C -0.712 175.899 176.600 0.018 0.000 0.948 44 K CA -0.601 55.698 56.287 0.021 0.000 0.827 44 K CB 1.167 33.664 32.500 -0.006 0.000 1.128 44 K HN 0.047 nan 8.250 nan 0.000 0.429 45 c N 3.496 122.123 118.600 0.043 0.000 2.657 45 c HA 0.128 4.698 4.570 -0.000 0.000 0.420 45 c C -1.473 172.578 174.090 -0.065 0.000 1.323 45 c CA -0.695 55.665 56.329 0.052 0.000 1.894 45 c CB -0.703 41.885 42.510 0.131 0.000 2.681 45 c HN 0.561 nan 8.230 nan 0.000 0.613 46 P HA 0.165 nan 4.420 nan 0.000 0.271 46 P C -0.220 176.798 177.300 -0.470 0.000 1.233 46 P CA 0.413 63.246 63.100 -0.444 0.000 0.795 46 P CB 0.331 31.509 31.700 -0.872 0.000 0.936 47 T N -1.645 112.672 114.554 -0.394 0.000 2.906 47 T HA 0.704 5.054 4.350 -0.000 0.000 0.295 47 T C -0.529 174.022 174.700 -0.248 0.000 1.061 47 T CA -0.944 60.992 62.100 -0.273 0.000 1.000 47 T CB 0.741 69.512 68.868 -0.163 0.000 1.103 47 T HN 0.094 nan 8.240 nan 0.000 0.486 48 L N 1.238 122.361 121.223 -0.166 0.000 2.334 48 L HA 0.593 4.933 4.340 -0.000 0.000 0.272 48 L C 0.153 176.975 176.870 -0.080 0.000 1.020 48 L CA -1.097 53.679 54.840 -0.107 0.000 0.812 48 L CB 1.563 43.584 42.059 -0.062 0.000 1.264 48 L HN 0.770 nan 8.230 nan 0.000 0.439 49 D N -0.139 120.226 120.400 -0.059 0.000 2.377 49 D HA -0.005 4.635 4.640 -0.000 0.000 0.245 49 D C 0.766 177.044 176.300 -0.036 0.000 1.196 49 D CA -0.168 53.804 54.000 -0.046 0.000 0.962 49 D CB 0.923 41.701 40.800 -0.037 0.000 1.127 49 D HN 0.448 nan 8.370 nan 0.000 0.471 50 D N 0.086 120.468 120.400 -0.031 0.000 2.228 50 D HA -0.166 4.474 4.640 -0.000 0.000 0.203 50 D C 1.750 178.040 176.300 -0.017 0.000 0.988 50 D CA 1.614 55.599 54.000 -0.024 0.000 0.864 50 D CB -0.343 40.444 40.800 -0.022 0.000 0.928 50 D HN 0.624 nan 8.370 nan 0.000 0.469 51 T N 0.401 114.946 114.554 -0.015 0.000 2.542 51 T HA -0.108 4.242 4.350 -0.000 0.000 0.257 51 T C 1.519 176.216 174.700 -0.004 0.000 1.111 51 T CA 0.969 63.064 62.100 -0.008 0.000 1.203 51 T CB -0.812 68.052 68.868 -0.007 0.000 0.866 51 T HN 0.129 nan 8.240 nan 0.000 0.399 52 A N 2.288 125.106 122.820 -0.004 0.000 2.705 52 A HA 0.377 4.697 4.320 -0.000 0.000 0.295 52 A C 1.256 178.842 177.584 0.003 0.000 1.518 52 A CA 0.846 52.885 52.037 0.003 0.000 1.127 52 A CB -1.521 17.479 19.000 0.000 0.000 0.894 52 A HN 1.012 nan 8.150 nan 0.000 0.558 53 R N 1.602 122.107 120.500 0.009 0.000 2.642 53 R HA 0.506 4.846 4.340 -0.000 0.000 0.435 53 R C 0.815 177.128 176.300 0.021 0.000 1.046 53 R CA 0.749 56.856 56.100 0.011 0.000 1.103 53 R CB -0.640 29.663 30.300 0.006 0.000 1.425 53 R HN 1.243 nan 8.270 nan 0.000 0.586 54 G N -0.087 108.730 108.800 0.029 0.000 2.935 54 G HA2 0.575 4.535 3.960 -0.000 0.000 0.157 54 G HA3 0.575 4.535 3.960 -0.000 0.000 0.157 54 G C 0.371 175.300 174.900 0.048 0.000 1.712 54 G CA 0.548 45.670 45.100 0.037 0.000 1.071 54 G HN 1.457 nan 8.290 nan 0.000 0.539 55 A N -2.451 120.408 122.820 0.065 0.000 2.555 55 A HA 0.526 4.846 4.320 -0.000 0.000 0.297 55 A C -1.848 175.809 177.584 0.122 0.000 1.060 55 A CA -0.499 51.586 52.037 0.081 0.000 0.710 55 A CB 0.876 19.905 19.000 0.048 0.000 1.282 55 A HN 0.852 nan 8.150 nan 0.000 0.399 56 Y N 4.251 124.545 120.300 -0.010 0.000 2.361 56 Y HA 0.689 5.239 4.550 0.000 0.000 0.332 56 Y C -2.381 173.496 175.900 -0.039 0.000 1.101 56 Y CA -1.975 56.110 58.100 -0.025 0.000 1.137 56 Y CB 2.053 40.486 38.460 -0.045 0.000 1.207 56 Y HN 0.513 nan 8.280 nan 0.000 0.463 57 P HA 0.261 nan 4.420 nan 0.000 0.286 57 P C -1.209 175.863 177.300 -0.379 0.000 1.261 57 P CA -0.221 62.685 63.100 -0.324 0.000 0.821 57 P CB 1.951 33.491 31.700 -0.267 0.000 1.013 58 I N 2.968 123.455 120.570 -0.139 0.000 2.382 58 I HA 0.104 4.274 4.170 -0.000 0.000 0.285 58 I C 1.266 177.461 176.117 0.130 0.000 1.007 58 I CA -0.300 60.976 61.300 -0.040 0.000 1.142 58 I CB 0.802 38.786 38.000 -0.028 0.000 1.289 58 I HN 0.380 nan 8.210 nan 0.000 0.453 59 D N 4.088 124.669 120.400 0.301 0.000 2.309 59 D HA -0.186 4.454 4.640 -0.000 0.000 0.212 59 D C 1.694 178.073 176.300 0.132 0.000 0.968 59 D CA 1.647 55.748 54.000 0.169 0.000 0.882 59 D CB 0.508 41.377 40.800 0.114 0.000 0.918 59 D HN 0.714 nan 8.370 nan 0.000 0.503 60 S N -2.168 113.651 115.700 0.198 0.000 3.002 60 S HA -0.354 4.116 4.470 -0.000 0.000 0.289 60 S C 1.195 175.839 174.600 0.074 0.000 1.309 60 S CA 1.752 60.029 58.200 0.128 0.000 1.195 60 S CB -2.688 60.560 63.200 0.080 0.000 1.433 60 S HN 0.558 nan 8.310 nan 0.000 0.711 61 S N -0.636 115.091 115.700 0.045 0.000 2.780 61 S HA 0.474 4.944 4.470 -0.000 0.000 0.248 61 S C -0.151 174.423 174.600 -0.043 0.000 1.036 61 S CA 0.168 58.370 58.200 0.004 0.000 1.061 61 S CB 0.489 63.690 63.200 0.002 0.000 1.037 61 S HN 0.816 nan 8.310 nan 0.000 0.584 62 Q N 2.706 122.449 119.800 -0.094 0.000 2.303 62 Q HA 0.382 4.722 4.340 -0.000 0.000 0.267 62 Q C -0.550 175.198 176.000 -0.421 0.000 1.011 62 Q CA -0.427 55.218 55.803 -0.264 0.000 0.740 62 Q CB 1.596 30.115 28.738 -0.365 0.000 1.250 62 Q HN 0.458 nan 8.270 nan 0.000 0.458 63 T N 1.121 115.529 114.554 -0.243 0.000 2.937 63 T HA 0.155 4.505 4.350 -0.000 0.000 0.316 63 T C -0.473 174.071 174.700 -0.259 0.000 1.079 63 T CA 0.367 62.384 62.100 -0.137 0.000 1.131 63 T CB 0.262 69.101 68.868 -0.047 0.000 1.000 63 T HN 0.423 nan 8.240 nan 0.000 0.549 64 Y N 0.777 121.126 120.300 0.081 0.000 2.576 64 Y HA 0.676 5.226 4.550 0.000 0.000 0.346 64 Y C 0.500 176.452 175.900 0.087 0.000 1.018 64 Y CA -1.293 56.864 58.100 0.095 0.000 1.050 64 Y CB 2.285 40.824 38.460 0.131 0.000 1.280 64 Y HN 0.989 nan 8.280 nan 0.000 0.474 65 R N 0.664 121.317 120.500 0.254 0.000 2.817 65 R HA 0.767 5.107 4.340 -0.000 0.000 0.268 65 R C -2.034 174.314 176.300 0.081 0.000 1.027 65 R CA -0.890 55.310 56.100 0.167 0.000 0.928 65 R CB 1.533 31.907 30.300 0.123 0.000 1.228 65 R HN 0.651 nan 8.270 nan 0.000 0.469 66 I N 2.186 122.774 120.570 0.030 0.000 2.307 66 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 66 I C 0.957 177.020 176.117 -0.089 0.000 1.021 66 I CA -0.582 60.630 61.300 -0.148 0.000 1.224 66 I CB 1.813 39.535 38.000 -0.462 0.000 1.376 66 I HN 0.967 nan 8.210 nan 0.000 0.470 67 A N 6.528 129.293 122.820 -0.092 0.000 2.066 67 A HA -0.000 4.320 4.320 -0.000 0.000 0.218 67 A C 1.199 178.737 177.584 -0.076 0.000 1.157 67 A CA 0.953 52.957 52.037 -0.054 0.000 0.670 67 A CB 0.037 19.013 19.000 -0.040 0.000 0.804 67 A HN 0.757 nan 8.150 nan 0.000 0.453 68 R N -0.624 119.783 120.500 -0.156 0.000 2.983 68 R HA 0.347 4.687 4.340 -0.000 0.000 0.290 68 R C -2.026 174.129 176.300 -0.242 0.000 1.327 68 R CA -0.572 55.440 56.100 -0.147 0.000 1.062 68 R CB 0.385 30.633 30.300 -0.087 0.000 1.307 68 R HN 0.202 nan 8.270 nan 0.000 0.389 69 L N 4.101 125.194 121.223 -0.216 0.000 2.360 69 L HA 0.724 5.064 4.340 -0.000 0.000 0.271 69 L C -1.193 175.620 176.870 -0.096 0.000 1.057 69 L CA -0.387 54.308 54.840 -0.242 0.000 0.803 69 L CB 1.653 43.502 42.059 -0.350 0.000 1.207 69 L HN 0.756 nan 8.230 nan 0.000 0.445 70 c N 5.324 123.917 118.600 -0.011 0.000 2.811 70 c HA 0.725 5.295 4.570 -0.000 0.000 0.352 70 c C -1.482 172.681 174.090 0.123 0.000 1.098 70 c CA -0.765 55.603 56.329 0.065 0.000 1.295 70 c CB 0.675 43.272 42.510 0.144 0.000 1.758 70 c HN 0.761 nan 8.230 nan 0.000 0.488 71 L N 4.957 126.222 121.223 0.070 0.000 2.381 71 L HA 0.635 4.975 4.340 -0.000 0.000 0.274 71 L C -0.235 176.800 176.870 0.275 0.000 0.988 71 L CA 0.109 55.011 54.840 0.102 0.000 0.824 71 L CB 1.656 43.522 42.059 -0.322 0.000 1.263 71 L HN 0.727 nan 8.230 nan 0.000 0.410 72 Q N 4.477 124.539 119.800 0.436 0.000 2.341 72 Q HA 0.515 4.855 4.340 -0.000 0.000 0.268 72 Q C -2.570 173.602 176.000 0.287 0.000 1.013 72 Q CA -1.778 54.206 55.803 0.302 0.000 0.798 72 Q CB 2.347 31.191 28.738 0.177 0.000 1.253 72 Q HN 0.282 nan 8.270 nan 0.000 0.457 73 P HA 0.174 nan 4.420 nan 0.000 0.275 73 P C -0.490 176.675 177.300 -0.225 0.000 1.228 73 P CA -0.068 62.918 63.100 -0.190 0.000 0.786 73 P CB 1.419 32.802 31.700 -0.527 0.000 0.927 74 T N -1.162 113.178 114.554 -0.356 0.000 3.028 74 T HA 0.155 4.505 4.350 -0.000 0.000 0.250 74 T C 0.150 174.698 174.700 -0.252 0.000 0.979 74 T CA 0.668 62.625 62.100 -0.239 0.000 1.004 74 T CB 0.225 68.958 68.868 -0.225 0.000 1.120 74 T HN 0.376 nan 8.240 nan 0.000 0.482 75 T N 1.374 115.686 114.554 -0.404 0.000 2.900 75 T HA 0.663 5.013 4.350 -0.000 0.000 0.303 75 T C -1.892 172.510 174.700 -0.496 0.000 1.142 75 T CA -0.487 61.435 62.100 -0.298 0.000 1.007 75 T CB 1.744 70.505 68.868 -0.178 0.000 1.156 75 T HN 0.009 nan 8.240 nan 0.000 0.490 76 F N 1.940 121.854 119.950 -0.059 0.000 2.496 76 F HA 0.579 5.106 4.527 0.000 0.000 0.341 76 F C -0.509 175.302 175.800 0.018 0.000 1.134 76 F CA -0.855 57.124 58.000 -0.035 0.000 0.968 76 F CB 1.109 40.083 39.000 -0.043 0.000 1.205 76 F HN 0.179 nan 8.300 nan 0.000 0.436 77 L N 4.161 125.510 121.223 0.210 0.000 2.317 77 L HA 0.726 5.066 4.340 -0.000 0.000 0.281 77 L C -0.749 176.331 176.870 0.350 0.000 1.024 77 L CA -1.103 53.883 54.840 0.244 0.000 0.810 77 L CB 1.952 44.148 42.059 0.229 0.000 1.240 77 L HN 0.219 nan 8.230 nan 0.000 0.427 78 V N 2.967 123.027 119.914 0.243 0.000 2.350 78 V HA 0.212 4.332 4.120 -0.000 0.000 0.285 78 V C 0.223 176.321 176.094 0.006 0.000 1.014 78 V CA -0.849 61.548 62.300 0.162 0.000 0.831 78 V CB 1.343 33.200 31.823 0.057 0.000 1.000 78 V HN 0.640 nan 8.190 nan 0.000 0.433 79 K N 3.549 123.787 120.400 -0.270 0.000 2.472 79 K HA 0.323 4.643 4.320 -0.000 0.000 0.280 79 K C 0.375 176.832 176.600 -0.238 0.000 1.028 79 K CA 0.402 56.289 56.287 -0.667 0.000 1.045 79 K CB 0.446 32.234 32.500 -1.187 0.000 0.902 79 K HN 0.880 nan 8.250 nan 0.000 0.478 80 E N 3.955 124.048 120.200 -0.178 0.000 2.301 80 E HA 0.104 4.454 4.350 -0.000 0.000 0.275 80 E C -0.669 175.882 176.600 -0.081 0.000 1.030 80 E CA -0.722 55.637 56.400 -0.068 0.000 0.852 80 E CB 0.319 29.992 29.700 -0.044 0.000 1.060 80 E HN 0.706 nan 8.360 nan 0.000 0.401 81 E N 2.247 122.417 120.200 -0.051 0.000 2.265 81 E HA 0.219 4.569 4.350 -0.000 0.000 0.272 81 E C -1.814 174.758 176.600 -0.048 0.000 1.067 81 E CA -1.572 54.788 56.400 -0.066 0.000 0.900 81 E CB 0.687 30.343 29.700 -0.073 0.000 1.017 81 E HN 0.277 nan 8.360 nan 0.000 0.431 82 P HA -0.165 nan 4.420 nan 0.000 0.278 82 P C -0.199 177.086 177.300 -0.026 0.000 1.366 82 P CA 0.540 63.619 63.100 -0.035 0.000 0.750 82 P CB -0.162 31.518 31.700 -0.033 0.000 1.271 83 K N -0.823 119.560 120.400 -0.027 0.000 1.550 83 K HA -0.339 3.981 4.320 -0.000 0.000 0.655 83 K C 0.994 177.581 176.600 -0.021 0.000 1.846 83 K CA 1.210 57.484 56.287 -0.022 0.000 1.076 83 K CB -1.321 31.170 32.500 -0.016 0.000 1.876 83 K HN -0.047 nan 8.250 nan 0.000 0.594 84 N N -0.101 118.589 118.700 -0.017 0.000 2.166 84 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 84 N C 0.233 175.735 175.510 -0.013 0.000 1.019 84 N CA 2.229 55.270 53.050 -0.015 0.000 0.856 84 N CB -0.146 38.334 38.487 -0.011 0.000 0.993 84 N HN 0.515 nan 8.380 nan 0.000 0.426 85 K N 1.295 121.688 120.400 -0.012 0.000 2.021 85 K HA 0.048 4.368 4.320 -0.000 0.000 0.238 85 K C -0.087 176.506 176.600 -0.012 0.000 1.149 85 K CA -0.164 56.117 56.287 -0.010 0.000 1.105 85 K CB -0.931 31.564 32.500 -0.008 0.000 1.246 85 K HN 0.372 nan 8.250 nan 0.000 0.307 86 R N 1.778 122.271 120.500 -0.012 0.000 2.513 86 R HA -0.102 4.238 4.340 -0.000 0.000 0.333 86 R C 0.576 176.871 176.300 -0.009 0.000 0.925 86 R CA 1.337 57.429 56.100 -0.013 0.000 1.072 86 R CB -0.164 30.130 30.300 -0.011 0.000 0.914 86 R HN 0.806 nan 8.270 nan 0.000 0.408 87 Q N 2.432 122.226 119.800 -0.010 0.000 2.093 87 Q HA 0.152 4.492 4.340 -0.000 0.000 0.217 87 Q C -0.953 175.044 176.000 -0.005 0.000 0.785 87 Q CA -0.375 55.425 55.803 -0.006 0.000 1.038 87 Q CB 0.414 29.148 28.738 -0.006 0.000 1.190 87 Q HN 0.726 nan 8.270 nan 0.000 0.468 88 E N 0.300 120.496 120.200 -0.008 0.000 7.527 88 E HA -0.137 4.213 4.350 -0.000 0.000 0.389 88 E C -1.826 174.764 176.600 -0.015 0.000 0.568 88 E CA 0.839 57.236 56.400 -0.005 0.000 1.067 88 E CB -0.911 28.794 29.700 0.007 0.000 0.942 88 E HN 0.538 nan 8.360 nan 0.000 0.262 89 A N 5.020 127.819 122.820 -0.035 0.000 2.325 89 A HA 0.771 5.091 4.320 -0.000 0.000 0.333 89 A C 0.022 177.558 177.584 -0.079 0.000 1.155 89 A CA -0.321 51.677 52.037 -0.066 0.000 0.814 89 A CB 1.005 19.941 19.000 -0.106 0.000 1.206 89 A HN 0.528 nan 8.150 nan 0.000 0.482 90 E N 0.003 120.160 120.200 -0.072 0.000 2.316 90 E HA 0.523 4.873 4.350 -0.000 0.000 0.258 90 E C -1.390 175.136 176.600 -0.124 0.000 0.952 90 E CA -0.535 55.857 56.400 -0.013 0.000 0.818 90 E CB 1.384 31.130 29.700 0.076 0.000 1.260 90 E HN 0.555 nan 8.360 nan 0.000 0.416 91 F N 0.624 120.591 119.950 0.029 0.000 2.384 91 F HA 0.293 4.820 4.527 0.000 0.000 0.338 91 F C 0.154 175.970 175.800 0.027 0.000 1.103 91 F CA -0.556 57.465 58.000 0.035 0.000 1.157 91 F CB 1.030 40.052 39.000 0.037 0.000 1.167 91 F HN 0.004 nan 8.300 nan 0.000 0.529 92 V N 3.281 123.292 119.914 0.162 0.000 2.823 92 V HA 0.447 4.567 4.120 -0.000 0.000 0.312 92 V C -2.186 173.968 176.094 0.101 0.000 1.072 92 V CA -2.129 60.231 62.300 0.100 0.000 0.937 92 V CB 1.974 33.825 31.823 0.047 0.000 1.013 92 V HN 0.534 nan 8.190 nan 0.000 0.430 93 P HA 0.306 nan 4.420 nan 0.000 0.272 93 P C -0.608 176.726 177.300 0.056 0.000 1.240 93 P CA 0.158 63.297 63.100 0.066 0.000 0.791 93 P CB 0.988 32.712 31.700 0.041 0.000 0.978 94 T N -2.665 111.927 114.554 0.064 0.000 2.894 94 T HA 0.442 4.792 4.350 -0.000 0.000 0.309 94 T C -0.628 174.096 174.700 0.041 0.000 1.208 94 T CA -1.056 61.068 62.100 0.039 0.000 1.016 94 T CB 1.437 70.322 68.868 0.028 0.000 1.192 94 T HN 0.219 nan 8.240 nan 0.000 0.491 95 K N 0.888 121.295 120.400 0.011 0.000 2.249 95 K HA 0.475 4.795 4.320 -0.000 0.000 0.280 95 K C -0.539 176.056 176.600 -0.008 0.000 1.033 95 K CA -0.873 55.420 56.287 0.009 0.000 0.946 95 K CB 0.804 33.302 32.500 -0.003 0.000 1.005 95 K HN 0.530 nan 8.250 nan 0.000 0.469 96 L N 5.631 126.859 121.223 0.008 0.000 2.312 96 L HA 0.072 4.412 4.340 -0.000 0.000 0.287 96 L C 0.553 177.405 176.870 -0.030 0.000 1.091 96 L CA 0.402 55.227 54.840 -0.024 0.000 0.846 96 L CB 0.811 42.890 42.059 0.033 0.000 1.219 96 L HN 0.576 nan 8.230 nan 0.000 0.439 97 V N 3.670 123.552 119.914 -0.054 0.000 2.719 97 V HA -0.085 4.035 4.120 -0.000 0.000 0.252 97 V C 1.550 177.626 176.094 -0.029 0.000 1.065 97 V CA 1.709 63.986 62.300 -0.038 0.000 1.086 97 V CB -0.346 31.450 31.823 -0.045 0.000 0.700 97 V HN 1.016 nan 8.190 nan 0.000 0.467 98 T N -1.499 113.032 114.554 -0.039 0.000 3.018 98 T HA 0.365 4.715 4.350 -0.000 0.000 0.338 98 T C 0.587 175.283 174.700 -0.007 0.000 1.208 98 T CA -0.329 61.759 62.100 -0.019 0.000 0.963 98 T CB 0.928 69.783 68.868 -0.022 0.000 1.697 98 T HN 0.305 nan 8.240 nan 0.000 0.560 99 R N -0.074 120.429 120.500 0.004 0.000 3.322 99 R HA 0.355 4.695 4.340 -0.000 0.000 0.189 99 R C -0.229 176.089 176.300 0.030 0.000 1.510 99 R CA -0.817 55.292 56.100 0.015 0.000 0.827 99 R CB 0.341 30.648 30.300 0.012 0.000 1.856 99 R HN 0.616 nan 8.270 nan 0.000 0.497 100 E N 1.975 122.193 120.200 0.031 0.000 1.972 100 E HA 0.033 4.383 4.350 -0.000 0.000 0.292 100 E C -0.131 176.496 176.600 0.044 0.000 1.193 100 E CA 0.115 56.540 56.400 0.042 0.000 1.228 100 E CB 0.138 29.856 29.700 0.030 0.000 1.167 100 E HN 0.528 nan 8.360 nan 0.000 0.479 101 T N -3.492 111.094 114.554 0.054 0.000 3.209 101 T HA -0.031 4.319 4.350 -0.000 0.000 0.295 101 T C 1.631 176.378 174.700 0.077 0.000 0.977 101 T CA 0.136 62.264 62.100 0.046 0.000 0.922 101 T CB 0.208 69.090 68.868 0.023 0.000 1.152 101 T HN 0.271 nan 8.240 nan 0.000 0.527 102 T N 0.208 114.839 114.554 0.128 0.000 2.821 102 T HA 0.072 4.422 4.350 -0.000 0.000 0.267 102 T C 1.201 176.068 174.700 0.279 0.000 1.046 102 T CA 0.533 62.769 62.100 0.227 0.000 1.139 102 T CB -0.702 68.334 68.868 0.279 0.000 0.871 102 T HN 0.315 nan 8.240 nan 0.000 0.454 103 S N 1.642 117.459 115.700 0.196 0.000 2.558 103 S HA 0.350 4.820 4.470 -0.000 0.000 0.288 103 S C 0.043 174.724 174.600 0.135 0.000 1.318 103 S CA -0.413 57.903 58.200 0.194 0.000 1.056 103 S CB 0.061 63.339 63.200 0.131 0.000 0.853 103 S HN 0.366 nan 8.310 nan 0.000 0.505 104 L N 3.030 124.323 121.223 0.117 0.000 2.295 104 L HA 0.609 4.949 4.340 -0.000 0.000 0.285 104 L C -0.089 176.787 176.870 0.010 0.000 1.035 104 L CA -0.513 54.324 54.840 -0.006 0.000 0.806 104 L CB 1.398 43.376 42.059 -0.135 0.000 1.214 104 L HN 0.587 nan 8.230 nan 0.000 0.426 105 D N 0.690 121.093 120.400 0.004 0.000 2.626 105 D HA 0.274 4.914 4.640 -0.000 0.000 0.278 105 D C -0.593 175.714 176.300 0.012 0.000 1.211 105 D CA -0.037 53.975 54.000 0.021 0.000 0.903 105 D CB 1.319 42.144 40.800 0.042 0.000 1.408 105 D HN 0.476 nan 8.370 nan 0.000 0.454 106 Q N -0.282 119.527 119.800 0.016 0.000 2.460 106 Q HA -0.161 4.179 4.340 -0.000 0.000 0.248 106 Q C -0.045 175.963 176.000 0.012 0.000 0.847 106 Q CA 0.553 56.365 55.803 0.015 0.000 1.214 106 Q CB -1.538 27.213 28.738 0.021 0.000 1.523 106 Q HN 0.467 nan 8.270 nan 0.000 0.602 107 I N 1.715 122.286 120.570 0.001 0.000 2.813 107 I HA -0.014 4.156 4.170 -0.000 0.000 0.287 107 I C 1.047 177.195 176.117 0.052 0.000 1.196 107 I CA 1.128 62.447 61.300 0.031 0.000 1.421 107 I CB 0.427 38.436 38.000 0.016 0.000 1.365 107 I HN 0.261 nan 8.210 nan 0.000 0.591 108 Q N 3.690 123.576 119.800 0.143 0.000 2.472 108 Q HA 0.786 5.126 4.340 -0.000 0.000 0.281 108 Q C -0.884 175.272 176.000 0.260 0.000 0.997 108 Q CA -1.047 54.852 55.803 0.160 0.000 0.828 108 Q CB 2.426 31.209 28.738 0.074 0.000 1.443 108 Q HN 0.859 nan 8.270 nan 0.000 0.390 109 G N 0.583 109.577 108.800 0.324 0.000 2.315 109 G HA2 0.331 4.291 3.960 -0.000 0.000 0.294 109 G HA3 0.331 4.291 3.960 -0.000 0.000 0.294 109 G C -1.847 173.223 174.900 0.283 0.000 1.300 109 G CA -0.403 44.840 45.100 0.237 0.000 0.843 109 G HN 0.935 nan 8.290 nan 0.000 0.527 110 E N -1.011 119.287 120.200 0.163 0.000 2.301 110 E HA 0.555 4.905 4.350 -0.000 0.000 0.275 110 E C -0.627 176.133 176.600 0.266 0.000 1.030 110 E CA -0.836 55.671 56.400 0.179 0.000 0.852 110 E CB 2.034 31.794 29.700 0.101 0.000 1.060 110 E HN 0.537 nan 8.360 nan 0.000 0.401 111 L N 3.677 125.065 121.223 0.276 0.000 2.843 111 L HA 0.202 4.542 4.340 -0.000 0.000 0.234 111 L C -0.418 176.600 176.870 0.247 0.000 1.264 111 L CA -0.625 54.396 54.840 0.302 0.000 1.052 111 L CB -0.300 41.910 42.059 0.252 0.000 1.372 111 L HN 0.547 nan 8.230 nan 0.000 0.466 112 K N 0.623 121.137 120.400 0.189 0.000 2.524 112 K HA 0.225 4.545 4.320 -0.000 0.000 0.279 112 K C -0.564 176.125 176.600 0.148 0.000 0.993 112 K CA -0.427 55.950 56.287 0.150 0.000 1.030 112 K CB 0.415 32.973 32.500 0.097 0.000 0.891 112 K HN 0.185 nan 8.250 nan 0.000 0.488 113 V N 3.191 123.193 119.914 0.146 0.000 2.546 113 V HA 0.096 4.216 4.120 -0.000 0.000 0.284 113 V C 0.192 176.334 176.094 0.080 0.000 1.050 113 V CA -0.839 61.534 62.300 0.122 0.000 0.981 113 V CB 0.949 32.858 31.823 0.143 0.000 0.990 113 V HN 0.821 nan 8.190 nan 0.000 0.474 114 N N 1.983 120.718 118.700 0.058 0.000 2.472 114 N HA 0.213 4.953 4.740 -0.000 0.000 0.289 114 N C 1.365 176.894 175.510 0.031 0.000 1.156 114 N CA 0.171 53.245 53.050 0.040 0.000 0.940 114 N CB 1.783 40.288 38.487 0.030 0.000 1.200 114 N HN 0.743 nan 8.380 nan 0.000 0.511 115 S N 0.557 116.272 115.700 0.024 0.000 2.368 115 S HA -0.265 4.205 4.470 -0.000 0.000 0.226 115 S C 1.109 175.718 174.600 0.015 0.000 1.044 115 S CA 1.853 60.064 58.200 0.019 0.000 1.062 115 S CB -0.517 62.692 63.200 0.014 0.000 0.931 115 S HN 0.777 nan 8.310 nan 0.000 0.440 116 D N 1.359 121.765 120.400 0.011 0.000 2.371 116 D HA 0.156 4.796 4.640 -0.000 0.000 0.234 116 D C 1.333 177.637 176.300 0.006 0.000 1.049 116 D CA 0.783 54.787 54.000 0.006 0.000 0.907 116 D CB -0.978 39.824 40.800 0.002 0.000 0.891 116 D HN 0.840 nan 8.370 nan 0.000 0.531 117 G N -0.072 108.735 108.800 0.012 0.000 2.136 117 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 117 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 117 G C 0.335 175.236 174.900 0.003 0.000 0.989 117 G CA 0.525 45.633 45.100 0.013 0.000 0.682 117 G HN 0.819 nan 8.290 nan 0.000 0.522 118 S N -0.918 114.781 115.700 -0.001 0.000 2.738 118 S HA 0.875 5.345 4.470 -0.000 0.000 0.284 118 S C -0.057 174.540 174.600 -0.004 0.000 1.146 118 S CA -0.874 57.312 58.200 -0.023 0.000 0.997 118 S CB 2.210 65.391 63.200 -0.030 0.000 1.081 118 S HN 0.718 nan 8.310 nan 0.000 0.553 119 L N 1.002 122.205 121.223 -0.033 0.000 2.386 119 L HA 0.624 4.964 4.340 -0.000 0.000 0.271 119 L C -0.587 176.327 176.870 0.074 0.000 0.993 119 L CA -0.653 54.209 54.840 0.036 0.000 0.819 119 L CB 2.538 44.622 42.059 0.041 0.000 1.294 119 L HN 1.013 nan 8.230 nan 0.000 0.414 120 T N -0.913 113.735 114.554 0.157 0.000 2.841 120 T HA 0.496 4.846 4.350 -0.000 0.000 0.285 120 T C -0.775 174.094 174.700 0.282 0.000 0.991 120 T CA -0.534 61.685 62.100 0.198 0.000 0.966 120 T CB 1.538 70.468 68.868 0.103 0.000 0.962 120 T HN 0.242 nan 8.240 nan 0.000 0.438 121 F N 3.878 123.944 119.950 0.193 0.000 2.384 121 F HA 0.672 5.199 4.527 -0.000 0.000 0.338 121 F C -0.982 174.845 175.800 0.046 0.000 1.103 121 F CA -1.442 56.614 58.000 0.093 0.000 1.157 121 F CB 1.045 40.042 39.000 -0.006 0.000 1.167 121 F HN 0.485 nan 8.300 nan 0.000 0.529 122 V N 6.241 125.697 119.914 -0.763 0.000 2.419 122 V HA 0.196 4.316 4.120 -0.000 0.000 0.287 122 V C -0.223 175.298 176.094 -0.954 0.000 1.017 122 V CA -1.026 60.843 62.300 -0.718 0.000 0.844 122 V CB 1.083 32.748 31.823 -0.264 0.000 1.011 122 V HN 0.817 nan 8.190 nan 0.000 0.429 123 E N 3.495 123.045 120.200 -1.085 0.000 2.398 123 E HA 0.174 4.524 4.350 -0.000 0.000 0.263 123 E C 0.146 176.617 176.600 -0.215 0.000 1.046 123 E CA 0.073 56.151 56.400 -0.536 0.000 0.908 123 E CB 1.241 30.767 29.700 -0.289 0.000 0.963 123 E HN 0.773 nan 8.360 nan 0.000 0.431 124 E N 2.431 122.585 120.200 -0.076 0.000 2.280 124 E HA 0.094 4.444 4.350 -0.000 0.000 0.197 124 E C -0.355 176.235 176.600 -0.017 0.000 0.913 124 E CA 0.025 56.400 56.400 -0.041 0.000 0.995 124 E CB 0.550 30.245 29.700 -0.009 0.000 0.991 124 E HN 0.506 nan 8.360 nan 0.000 0.484 125 D N -1.588 118.818 120.400 0.010 0.000 2.639 125 D HA 0.539 5.179 4.640 -0.000 0.000 0.271 125 D C -1.020 175.300 176.300 0.034 0.000 1.254 125 D CA 0.219 54.229 54.000 0.017 0.000 0.810 125 D CB 1.992 42.801 40.800 0.015 0.000 1.351 125 D HN 0.236 nan 8.370 nan 0.000 0.427 126 G N 0.083 108.907 108.800 0.040 0.000 2.359 126 G HA2 0.126 4.086 3.960 -0.000 0.000 0.314 126 G HA3 0.126 4.086 3.960 -0.000 0.000 0.314 126 G C -0.992 173.946 174.900 0.063 0.000 1.364 126 G CA -0.747 44.379 45.100 0.043 0.000 0.978 126 G HN 0.458 nan 8.290 nan 0.000 0.615 127 I N 2.187 122.785 120.570 0.048 0.000 2.710 127 I HA 0.079 4.249 4.170 -0.000 0.000 0.307 127 I C 1.100 177.240 176.117 0.037 0.000 1.175 127 I CA 0.551 61.878 61.300 0.046 0.000 2.125 127 I CB -0.695 37.302 38.000 -0.005 0.000 1.576 127 I HN 0.606 nan 8.210 nan 0.000 0.995 128 D N 3.485 123.956 120.400 0.118 0.000 2.325 128 D HA 0.048 4.688 4.640 -0.000 0.000 0.234 128 D C -0.006 176.365 176.300 0.117 0.000 1.122 128 D CA -0.124 53.909 54.000 0.056 0.000 0.850 128 D CB -0.235 40.581 40.800 0.026 0.000 0.921 128 D HN 0.299 nan 8.370 nan 0.000 0.513 129 F N -2.234 117.630 119.950 -0.143 0.000 2.708 129 F HA 0.600 5.127 4.527 -0.000 0.000 0.309 129 F C -2.098 173.675 175.800 -0.044 0.000 1.120 129 F CA -1.064 56.851 58.000 -0.142 0.000 0.978 129 F CB 0.913 39.866 39.000 -0.078 0.000 1.283 129 F HN -0.256 nan 8.300 nan 0.000 0.439 130 Q N 3.384 123.040 119.800 -0.240 0.000 2.268 130 Q HA 0.364 4.704 4.340 -0.000 0.000 0.266 130 Q C -3.027 173.004 176.000 0.051 0.000 1.006 130 Q CA -1.694 53.969 55.803 -0.234 0.000 0.824 130 Q CB 3.276 31.996 28.738 -0.030 0.000 1.306 130 Q HN 0.532 nan 8.270 nan 0.000 0.424 131 P HA 0.132 nan 4.420 nan 0.000 0.270 131 P C -0.404 176.984 177.300 0.146 0.000 1.242 131 P CA -0.022 63.191 63.100 0.189 0.000 0.768 131 P CB 0.753 32.515 31.700 0.104 0.000 0.820 132 V N 4.480 124.470 119.914 0.127 0.000 2.667 132 V HA 0.520 4.640 4.120 -0.000 0.000 0.308 132 V C 0.407 176.418 176.094 -0.138 0.000 1.048 132 V CA -0.202 62.060 62.300 -0.063 0.000 0.928 132 V CB 2.288 33.956 31.823 -0.258 0.000 1.004 132 V HN 0.487 nan 8.190 nan 0.000 0.444 133 T N 3.079 117.521 114.554 -0.188 0.000 2.937 133 T HA 0.593 4.943 4.350 -0.000 0.000 0.297 133 T C -0.722 173.851 174.700 -0.212 0.000 0.991 133 T CA -0.442 61.551 62.100 -0.178 0.000 0.990 133 T CB 1.468 70.281 68.868 -0.092 0.000 0.991 133 T HN 0.758 nan 8.240 nan 0.000 0.440 134 V N 1.579 121.360 119.914 -0.223 0.000 2.735 134 V HA 0.688 4.808 4.120 -0.000 0.000 0.310 134 V C -0.568 175.451 176.094 -0.125 0.000 1.061 134 V CA -1.009 61.185 62.300 -0.177 0.000 0.913 134 V CB 1.953 33.657 31.823 -0.199 0.000 1.005 134 V HN 0.791 nan 8.190 nan 0.000 0.428 135 Q N 2.803 122.552 119.800 -0.086 0.000 2.180 135 Q HA 0.700 5.040 4.340 -0.000 0.000 0.241 135 Q C -0.794 175.169 176.000 -0.062 0.000 0.970 135 Q CA -0.756 55.002 55.803 -0.075 0.000 0.919 135 Q CB 2.230 30.937 28.738 -0.053 0.000 1.222 135 Q HN 0.806 nan 8.270 nan 0.000 0.482 136 M N -0.820 118.743 119.600 -0.063 0.000 2.788 136 M HA 0.389 4.869 4.480 -0.000 0.000 0.291 136 M C 0.803 177.083 176.300 -0.033 0.000 1.213 136 M CA -0.549 54.721 55.300 -0.049 0.000 0.768 136 M CB 1.078 33.637 32.600 -0.069 0.000 1.766 136 M HN 0.797 nan 8.290 nan 0.000 0.460 137 A N 0.541 123.347 122.820 -0.024 0.000 1.870 137 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 137 A C 1.886 179.458 177.584 -0.020 0.000 1.224 137 A CA 2.837 54.864 52.037 -0.016 0.000 0.650 137 A CB -1.912 17.081 19.000 -0.012 0.000 0.836 137 A HN 1.063 nan 8.150 nan 0.000 0.454 138 G N -2.274 106.512 108.800 -0.024 0.000 2.440 138 G HA2 0.190 4.150 3.960 -0.000 0.000 0.218 138 G HA3 0.190 4.150 3.960 -0.000 0.000 0.218 138 G C 1.310 176.194 174.900 -0.027 0.000 1.154 138 G CA 1.607 46.692 45.100 -0.024 0.000 0.767 138 G HN 1.908 nan 8.290 nan 0.000 0.552 139 G N -1.034 107.744 108.800 -0.036 0.000 2.370 139 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.174 139 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.174 139 G C 0.006 174.876 174.900 -0.049 0.000 1.002 139 G CA 0.329 45.408 45.100 -0.035 0.000 0.730 139 G HN 0.625 nan 8.290 nan 0.000 0.497 140 E N 0.994 121.155 120.200 -0.064 0.000 2.366 140 E HA 0.411 4.761 4.350 -0.000 0.000 0.266 140 E C 0.207 176.739 176.600 -0.113 0.000 1.015 140 E CA -0.356 55.990 56.400 -0.091 0.000 0.906 140 E CB 0.340 29.973 29.700 -0.112 0.000 0.979 140 E HN 0.215 nan 8.360 nan 0.000 0.443 141 R N 3.941 124.376 120.500 -0.108 0.000 2.265 141 R HA 0.286 4.626 4.340 -0.000 0.000 0.314 141 R C -0.459 175.742 176.300 -0.166 0.000 1.053 141 R CA -0.237 55.793 56.100 -0.117 0.000 0.931 141 R CB 0.702 30.952 30.300 -0.083 0.000 1.024 141 R HN 0.477 nan 8.270 nan 0.000 0.457 142 I N 6.199 126.653 120.570 -0.194 0.000 2.388 142 I HA 0.258 4.428 4.170 -0.000 0.000 0.281 142 I C -2.208 173.781 176.117 -0.213 0.000 1.046 142 I CA -2.664 58.494 61.300 -0.237 0.000 1.187 142 I CB 1.252 39.082 38.000 -0.283 0.000 1.351 142 I HN 0.377 nan 8.210 nan 0.000 0.472 143 P HA 0.460 nan 4.420 nan 0.000 0.285 143 P C -0.978 176.097 177.300 -0.374 0.000 1.259 143 P CA -0.361 62.531 63.100 -0.347 0.000 0.794 143 P CB 1.831 33.217 31.700 -0.524 0.000 0.940 144 L N 0.894 121.985 121.223 -0.220 0.000 2.359 144 L HA 0.663 5.003 4.340 -0.000 0.000 0.256 144 L C -1.040 175.950 176.870 0.199 0.000 1.026 144 L CA -1.466 53.354 54.840 -0.033 0.000 0.828 144 L CB 2.020 44.121 42.059 0.069 0.000 1.406 144 L HN 0.104 nan 8.230 nan 0.000 0.413 145 L N 2.416 123.831 121.223 0.319 0.000 2.494 145 L HA 0.403 4.743 4.340 -0.000 0.000 0.251 145 L C -0.494 176.600 176.870 0.373 0.000 1.119 145 L CA -0.416 54.665 54.840 0.402 0.000 1.026 145 L CB 0.307 42.594 42.059 0.381 0.000 1.370 145 L HN 0.572 nan 8.230 nan 0.000 0.426 146 F N 3.229 123.317 119.950 0.229 0.000 2.539 146 F HA 0.308 4.835 4.527 -0.000 0.000 0.393 146 F C 0.394 176.303 175.800 0.182 0.000 1.032 146 F CA 0.718 58.856 58.000 0.231 0.000 1.120 146 F CB -0.008 39.158 39.000 0.276 0.000 1.014 146 F HN 0.475 nan 8.300 nan 0.000 0.546 147 T N 4.163 118.545 114.554 -0.287 0.000 2.754 147 T HA 0.610 4.960 4.350 -0.000 0.000 0.296 147 T C -0.534 173.745 174.700 -0.702 0.000 1.205 147 T CA 0.007 61.865 62.100 -0.405 0.000 1.009 147 T CB 1.144 70.030 68.868 0.030 0.000 1.368 147 T HN 0.920 nan 8.240 nan 0.000 0.509 148 V N -0.450 119.114 119.914 -0.583 0.000 3.293 148 V HA 0.538 4.658 4.120 -0.000 0.000 0.381 148 V C -0.050 175.920 176.094 -0.205 0.000 1.465 148 V CA -0.717 61.098 62.300 -0.809 0.000 1.331 148 V CB -0.412 30.968 31.823 -0.739 0.000 1.160 148 V HN 0.709 nan 8.190 nan 0.000 0.565 149 K N 2.841 123.230 120.400 -0.018 0.000 2.484 149 K HA 0.193 4.513 4.320 -0.000 0.000 0.280 149 K C 0.334 176.970 176.600 0.060 0.000 1.013 149 K CA 0.851 57.148 56.287 0.016 0.000 1.029 149 K CB -0.007 32.497 32.500 0.006 0.000 0.902 149 K HN 0.599 nan 8.250 nan 0.000 0.481 150 N N 0.987 119.682 118.700 -0.008 0.000 2.783 150 N HA -0.204 4.536 4.740 -0.000 0.000 0.247 150 N C -0.599 174.904 175.510 -0.012 0.000 1.089 150 N CA 0.376 53.411 53.050 -0.025 0.000 0.690 150 N CB -1.384 37.101 38.487 -0.003 0.000 0.991 150 N HN 0.354 nan 8.380 nan 0.000 0.552 151 L N 0.225 121.417 121.223 -0.050 0.000 2.483 151 L HA 0.228 4.568 4.340 -0.000 0.000 0.275 151 L C 0.380 177.179 176.870 -0.119 0.000 1.220 151 L CA 0.304 55.128 54.840 -0.027 0.000 0.833 151 L CB 0.971 42.998 42.059 -0.053 0.000 1.102 151 L HN 0.076 nan 8.230 nan 0.000 0.490 152 V N 5.187 125.091 119.914 -0.017 0.000 2.670 152 V HA 0.500 4.620 4.120 -0.000 0.000 0.258 152 V C 0.078 176.217 176.094 0.074 0.000 0.906 152 V CA -0.270 62.015 62.300 -0.025 0.000 0.887 152 V CB 0.488 32.303 31.823 -0.012 0.000 1.059 152 V HN 0.990 nan 8.190 nan 0.000 0.484 153 A N 1.891 124.800 122.820 0.148 0.000 2.316 153 A HA 0.916 5.236 4.320 -0.000 0.000 0.284 153 A C 0.293 178.067 177.584 0.317 0.000 1.115 153 A CA -0.089 52.114 52.037 0.277 0.000 0.812 153 A CB 0.985 20.212 19.000 0.378 0.000 1.064 153 A HN 0.626 nan 8.150 nan 0.000 0.489 154 S N -0.782 115.055 115.700 0.228 0.000 2.661 154 S HA 0.825 5.295 4.470 -0.000 0.000 0.285 154 S C 0.077 174.588 174.600 -0.148 0.000 1.138 154 S CA -0.111 58.130 58.200 0.068 0.000 0.855 154 S CB 1.946 65.167 63.200 0.036 0.000 1.136 154 S HN 1.140 nan 8.310 nan 0.000 0.484 155 T N -0.956 113.437 114.554 -0.269 0.000 2.718 155 T HA 0.550 4.900 4.350 -0.000 0.000 0.267 155 T C -0.888 173.705 174.700 -0.178 0.000 0.957 155 T CA -0.967 60.911 62.100 -0.369 0.000 1.025 155 T CB 0.353 68.868 68.868 -0.588 0.000 1.355 155 T HN 0.374 nan 8.240 nan 0.000 0.572 156 Q N 1.252 120.958 119.800 -0.157 0.000 2.394 156 Q HA 0.347 4.687 4.340 -0.000 0.000 0.248 156 Q C -2.358 173.601 176.000 -0.068 0.000 0.992 156 Q CA -1.604 54.147 55.803 -0.086 0.000 0.888 156 Q CB 0.183 28.880 28.738 -0.069 0.000 1.257 156 Q HN 0.422 nan 8.270 nan 0.000 0.462 157 P HA -0.051 nan 4.420 nan 0.000 0.272 157 P C -0.331 176.954 177.300 -0.024 0.000 1.230 157 P CA -0.162 62.922 63.100 -0.027 0.000 0.788 157 P CB 0.452 32.142 31.700 -0.016 0.000 0.949 158 N N 1.055 119.745 118.700 -0.015 0.000 2.438 158 N HA -0.170 4.570 4.740 -0.000 0.000 0.295 158 N C -1.487 174.013 175.510 -0.018 0.000 1.416 158 N CA 0.627 53.670 53.050 -0.011 0.000 0.646 158 N CB -0.683 37.799 38.487 -0.008 0.000 0.955 158 N HN 0.263 nan 8.380 nan 0.000 0.502 159 V N 4.620 124.524 119.914 -0.016 0.000 2.791 159 V HA 0.222 4.342 4.120 -0.000 0.000 0.258 159 V C 1.615 177.704 176.094 -0.008 0.000 0.875 159 V CA 0.507 62.794 62.300 -0.022 0.000 0.922 159 V CB 0.463 32.255 31.823 -0.052 0.000 1.034 159 V HN 0.770 nan 8.190 nan 0.000 0.492 160 T N 1.014 115.567 114.554 -0.003 0.000 2.720 160 T HA -0.025 4.325 4.350 -0.000 0.000 0.268 160 T C 0.809 175.505 174.700 -0.008 0.000 1.037 160 T CA 1.409 63.509 62.100 0.000 0.000 1.144 160 T CB -0.274 68.593 68.868 -0.001 0.000 0.864 160 T HN 1.194 nan 8.240 nan 0.000 0.444 161 S N 0.213 115.912 115.700 -0.002 0.000 2.536 161 S HA 0.652 5.122 4.470 -0.000 0.000 0.287 161 S C -0.661 173.963 174.600 0.040 0.000 1.101 161 S CA -1.167 57.038 58.200 0.010 0.000 0.950 161 S CB 1.395 64.594 63.200 -0.001 0.000 1.056 161 S HN 0.348 nan 8.310 nan 0.000 0.481 162 I N 3.882 124.506 120.570 0.090 0.000 2.329 162 I HA 0.167 4.337 4.170 -0.000 0.000 0.295 162 I C 1.241 177.411 176.117 0.088 0.000 1.109 162 I CA -0.071 61.286 61.300 0.095 0.000 1.297 162 I CB 0.193 38.273 38.000 0.133 0.000 1.433 162 I HN 0.891 nan 8.210 nan 0.000 0.509 163 T N 1.669 116.259 114.554 0.061 0.000 2.849 163 T HA 0.325 4.675 4.350 -0.000 0.000 0.276 163 T C 0.558 175.294 174.700 0.059 0.000 0.971 163 T CA -0.786 61.345 62.100 0.052 0.000 0.949 163 T CB 1.174 70.062 68.868 0.034 0.000 1.093 163 T HN 0.566 nan 8.240 nan 0.000 0.545 164 T N 0.063 114.646 114.554 0.048 0.000 2.940 164 T HA 0.311 4.661 4.350 -0.000 0.000 0.309 164 T C 0.262 174.996 174.700 0.057 0.000 1.056 164 T CA -0.293 61.837 62.100 0.050 0.000 1.137 164 T CB -0.370 68.517 68.868 0.033 0.000 0.976 164 T HN 1.087 nan 8.240 nan 0.000 0.547 165 S N 1.790 117.537 115.700 0.078 0.000 3.310 165 S HA -0.116 4.354 4.470 -0.000 0.000 0.431 165 S C 0.316 174.957 174.600 0.068 0.000 0.807 165 S CA 0.419 58.670 58.200 0.085 0.000 1.358 165 S CB -1.310 61.926 63.200 0.059 0.000 1.027 165 S HN 1.016 nan 8.310 nan 0.000 0.666 166 T N 2.900 117.509 114.554 0.090 0.000 3.542 166 T HA 0.164 4.514 4.350 -0.000 0.000 0.276 166 T C -0.157 174.545 174.700 0.003 0.000 1.412 166 T CA -0.667 61.449 62.100 0.026 0.000 1.664 166 T CB 0.111 68.994 68.868 0.025 0.000 0.863 166 T HN 0.770 nan 8.240 nan 0.000 0.661 167 D N 1.432 121.847 120.400 0.025 0.000 2.836 167 D HA -0.156 4.484 4.640 -0.000 0.000 0.220 167 D C -0.743 175.522 176.300 -0.058 0.000 1.094 167 D CA 0.588 54.613 54.000 0.043 0.000 0.820 167 D CB 0.399 41.215 40.800 0.027 0.000 1.171 167 D HN 0.240 nan 8.370 nan 0.000 0.507 168 F N 1.546 121.500 119.950 0.006 0.000 2.482 168 F HA 0.448 4.975 4.527 -0.000 0.000 0.331 168 F C 0.762 176.563 175.800 0.003 0.000 1.115 168 F CA -0.678 57.318 58.000 -0.007 0.000 0.955 168 F CB 1.983 40.944 39.000 -0.064 0.000 1.136 168 F HN 0.138 nan 8.300 nan 0.000 0.452 169 K N 2.007 122.520 120.400 0.188 0.000 2.502 169 K HA 0.855 5.175 4.320 -0.000 0.000 0.257 169 K C -0.660 176.023 176.600 0.139 0.000 0.938 169 K CA -1.134 55.236 56.287 0.139 0.000 0.819 169 K CB 2.779 35.330 32.500 0.086 0.000 1.333 169 K HN 0.822 nan 8.250 nan 0.000 0.434 170 G N 1.155 110.038 108.800 0.139 0.000 2.349 170 G HA2 0.229 4.189 3.960 -0.000 0.000 0.294 170 G HA3 0.229 4.189 3.960 -0.000 0.000 0.294 170 G C -1.698 173.295 174.900 0.155 0.000 1.380 170 G CA -0.758 44.419 45.100 0.128 0.000 0.811 170 G HN 0.482 nan 8.290 nan 0.000 0.519 171 E N -1.084 119.185 120.200 0.115 0.000 2.264 171 E HA 0.788 5.138 4.350 -0.000 0.000 0.260 171 E C -0.922 175.782 176.600 0.173 0.000 0.961 171 E CA -0.724 55.713 56.400 0.062 0.000 0.834 171 E CB 2.149 31.818 29.700 -0.051 0.000 1.230 171 E HN 0.564 nan 8.360 nan 0.000 0.412 172 F N -1.758 118.188 119.950 -0.007 0.000 2.789 172 F HA 0.497 5.024 4.527 -0.000 0.000 0.319 172 F C -1.146 174.648 175.800 -0.010 0.000 1.168 172 F CA -1.261 56.724 58.000 -0.024 0.000 0.934 172 F CB 0.902 39.880 39.000 -0.036 0.000 1.375 172 F HN 0.209 nan 8.300 nan 0.000 0.480 173 N N -0.312 118.477 118.700 0.148 0.000 2.405 173 N HA 0.650 5.390 4.740 -0.000 0.000 0.299 173 N C -1.763 173.828 175.510 0.135 0.000 1.075 173 N CA -0.958 52.118 53.050 0.043 0.000 0.884 173 N CB 2.489 40.997 38.487 0.035 0.000 1.194 173 N HN 0.452 nan 8.380 nan 0.000 0.491 174 V N 3.683 123.633 119.914 0.061 0.000 2.284 174 V HA 0.338 4.458 4.120 -0.000 0.000 0.274 174 V C -1.960 174.179 176.094 0.076 0.000 1.023 174 V CA -1.477 60.891 62.300 0.113 0.000 0.808 174 V CB 0.573 32.456 31.823 0.101 0.000 1.035 174 V HN 0.616 nan 8.190 nan 0.000 0.445 175 P HA 0.136 nan 4.420 nan 0.000 0.274 175 P C 0.231 177.517 177.300 -0.024 0.000 1.246 175 P CA -0.014 63.139 63.100 0.087 0.000 0.795 175 P CB 0.981 32.736 31.700 0.091 0.000 1.006 176 S N 0.718 116.263 115.700 -0.259 0.000 2.561 176 S HA -0.138 4.332 4.470 -0.000 0.000 0.294 176 S C 1.102 175.566 174.600 -0.226 0.000 1.294 176 S CA -0.138 57.750 58.200 -0.520 0.000 1.055 176 S CB -0.518 61.756 63.200 -1.542 0.000 0.819 176 S HN 0.482 nan 8.310 nan 0.000 0.503 177 Y N 5.405 125.563 120.300 -0.236 0.000 2.070 177 Y HA 0.002 4.552 4.550 0.000 0.000 0.280 177 Y C 1.254 177.056 175.900 -0.164 0.000 1.148 177 Y CA 1.702 59.718 58.100 -0.139 0.000 1.125 177 Y CB 0.080 38.462 38.460 -0.129 0.000 0.975 177 Y HN 0.525 nan 8.280 nan 0.000 0.492 178 R N 1.190 121.544 120.500 -0.244 0.000 2.428 178 R HA 0.221 4.561 4.340 -0.000 0.000 0.294 178 R C 0.393 176.602 176.300 -0.153 0.000 1.000 178 R CA 0.257 56.150 56.100 -0.344 0.000 0.960 178 R CB 0.771 30.811 30.300 -0.433 0.000 1.076 178 R HN 0.379 nan 8.270 nan 0.000 0.475 179 T N -1.607 112.950 114.554 0.005 0.000 2.824 179 T HA 0.284 4.634 4.350 -0.000 0.000 0.277 179 T C 1.607 176.490 174.700 0.304 0.000 0.975 179 T CA -0.067 62.169 62.100 0.226 0.000 0.966 179 T CB 1.073 70.049 68.868 0.180 0.000 1.054 179 T HN 0.497 nan 8.240 nan 0.000 0.533 180 A N 1.495 124.543 122.820 0.381 0.000 1.940 180 A HA -0.226 4.094 4.320 -0.000 0.000 0.221 180 A C 2.141 179.827 177.584 0.171 0.000 1.190 180 A CA 2.454 54.645 52.037 0.257 0.000 0.647 180 A CB -1.504 17.559 19.000 0.105 0.000 0.821 180 A HN 0.867 nan 8.150 nan 0.000 0.457 181 N N -1.746 117.038 118.700 0.139 0.000 2.494 181 N HA 0.070 4.810 4.740 -0.000 0.000 0.182 181 N C 0.190 175.755 175.510 0.093 0.000 1.076 181 N CA 0.006 53.109 53.050 0.089 0.000 0.908 181 N CB -0.375 38.147 38.487 0.059 0.000 0.967 181 N HN 0.493 nan 8.380 nan 0.000 0.449 182 F N 1.740 121.707 119.950 0.028 0.000 2.602 182 F HA 0.083 4.610 4.527 -0.000 0.000 0.385 182 F C -0.009 175.802 175.800 0.018 0.000 1.063 182 F CA -0.152 57.860 58.000 0.019 0.000 1.233 182 F CB 0.246 39.257 39.000 0.019 0.000 1.067 182 F HN -0.131 nan 8.300 nan 0.000 0.564 183 L N 6.003 126.732 121.223 -0.823 0.000 2.307 183 L HA 0.299 4.639 4.340 -0.000 0.000 0.284 183 L C -0.357 176.124 176.870 -0.648 0.000 1.023 183 L CA -1.297 53.217 54.840 -0.543 0.000 0.810 183 L CB 1.421 43.270 42.059 -0.350 0.000 1.231 183 L HN 0.597 nan 8.230 nan 0.000 0.423 184 D N 2.739 122.993 120.400 -0.244 0.000 2.358 184 D HA 0.155 4.795 4.640 -0.000 0.000 0.244 184 D C -1.968 174.294 176.300 -0.064 0.000 1.163 184 D CA -1.807 52.145 54.000 -0.079 0.000 0.945 184 D CB 0.431 41.268 40.800 0.061 0.000 1.152 184 D HN 0.175 nan 8.370 nan 0.000 0.451 185 P HA -0.178 nan 4.420 nan 0.000 0.220 185 P C 0.556 177.873 177.300 0.028 0.000 1.142 185 P CA 1.375 64.485 63.100 0.016 0.000 0.801 185 P CB 0.121 31.849 31.700 0.045 0.000 0.764 186 K N -2.289 118.139 120.400 0.047 0.000 2.399 186 K HA 0.287 4.607 4.320 -0.000 0.000 0.204 186 K C 1.249 177.956 176.600 0.179 0.000 1.023 186 K CA 0.649 56.991 56.287 0.092 0.000 1.127 186 K CB 0.330 32.879 32.500 0.082 0.000 0.856 186 K HN 0.158 nan 8.250 nan 0.000 0.514 187 G N 2.098 110.943 108.800 0.074 0.000 2.225 187 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 187 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 187 G C 0.087 174.962 174.900 -0.042 0.000 0.988 187 G CA -0.136 44.957 45.100 -0.012 0.000 0.625 187 G HN 0.318 nan 8.290 nan 0.000 0.527 188 R N 0.785 121.336 120.500 0.085 0.000 2.590 188 R HA 0.509 4.849 4.340 -0.000 0.000 0.274 188 R C 0.697 177.003 176.300 0.009 0.000 1.061 188 R CA 0.729 56.876 56.100 0.079 0.000 1.081 188 R CB 0.873 31.235 30.300 0.104 0.000 0.984 188 R HN 0.551 nan 8.270 nan 0.000 0.448 189 G N 0.790 109.598 108.800 0.014 0.000 2.682 189 G HA2 0.336 4.296 3.960 -0.000 0.000 0.290 189 G HA3 0.336 4.296 3.960 -0.000 0.000 0.290 189 G C -0.654 174.275 174.900 0.049 0.000 1.425 189 G CA -0.711 44.400 45.100 0.019 0.000 0.807 189 G HN 0.439 nan 8.290 nan 0.000 0.482 190 L N 0.574 121.842 121.223 0.076 0.000 2.115 190 L HA 0.466 4.806 4.340 -0.000 0.000 0.200 190 L C 2.748 179.652 176.870 0.056 0.000 1.094 190 L CA 2.562 57.452 54.840 0.083 0.000 0.769 190 L CB -0.788 41.352 42.059 0.135 0.000 0.931 190 L HN 0.674 nan 8.230 nan 0.000 0.455 191 A N -1.403 121.451 122.820 0.057 0.000 2.119 191 A HA 0.215 4.535 4.320 -0.000 0.000 0.217 191 A C 1.392 178.980 177.584 0.007 0.000 1.153 191 A CA 1.038 53.092 52.037 0.027 0.000 0.692 191 A CB -0.487 18.529 19.000 0.027 0.000 0.799 191 A HN 0.541 nan 8.150 nan 0.000 0.458 192 S N -3.617 112.083 115.700 0.000 0.000 2.752 192 S HA 0.599 5.069 4.470 -0.000 0.000 0.284 192 S C -0.047 174.519 174.600 -0.057 0.000 1.189 192 S CA 0.633 58.813 58.200 -0.033 0.000 0.835 192 S CB 0.726 63.898 63.200 -0.047 0.000 1.192 192 S HN 2.167 nan 8.310 nan 0.000 0.506 193 G N 0.222 108.950 108.800 -0.122 0.000 2.728 193 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.294 193 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.294 193 G C -0.871 173.956 174.900 -0.121 0.000 1.342 193 G CA -0.305 44.674 45.100 -0.201 0.000 0.866 193 G HN 0.918 nan 8.290 nan 0.000 0.534 194 Y N -0.157 120.136 120.300 -0.011 0.000 2.457 194 Y HA 0.260 4.810 4.550 0.000 0.000 0.341 194 Y C 1.758 177.659 175.900 0.002 0.000 1.240 194 Y CA 0.611 58.708 58.100 -0.005 0.000 1.437 194 Y CB 0.730 39.186 38.460 -0.007 0.000 1.328 194 Y HN 0.686 nan 8.280 nan 0.000 0.588 195 D N -0.386 120.142 120.400 0.214 0.000 2.249 195 D HA -0.006 4.634 4.640 -0.000 0.000 0.205 195 D C 0.073 176.417 176.300 0.075 0.000 0.962 195 D CA 0.966 55.030 54.000 0.107 0.000 0.860 195 D CB 0.328 41.174 40.800 0.077 0.000 0.955 195 D HN 0.494 nan 8.370 nan 0.000 0.505 196 S N -1.761 113.975 115.700 0.060 0.000 2.800 196 S HA 0.635 5.105 4.470 -0.000 0.000 0.293 196 S C -0.780 173.814 174.600 -0.010 0.000 1.209 196 S CA -0.553 57.659 58.200 0.020 0.000 0.884 196 S CB 0.894 64.091 63.200 -0.004 0.000 1.244 196 S HN -0.030 nan 8.310 nan 0.000 0.540 197 A N 1.486 124.294 122.820 -0.021 0.000 2.990 197 A HA 0.449 4.769 4.320 -0.000 0.000 0.282 197 A C 1.242 178.775 177.584 -0.085 0.000 1.688 197 A CA -0.509 51.508 52.037 -0.034 0.000 1.391 197 A CB -1.632 17.360 19.000 -0.013 0.000 1.112 197 A HN 1.137 nan 8.150 nan 0.000 0.588 198 I N -1.201 119.265 120.570 -0.173 0.000 3.010 198 I HA -0.127 4.043 4.170 -0.000 0.000 0.271 198 I C 1.569 177.596 176.117 -0.150 0.000 1.293 198 I CA 1.532 62.693 61.300 -0.231 0.000 1.452 198 I CB -0.022 37.687 38.000 -0.486 0.000 1.082 198 I HN 0.402 nan 8.210 nan 0.000 0.484 199 A N 1.458 124.218 122.820 -0.099 0.000 2.169 199 A HA 0.329 4.649 4.320 -0.000 0.000 0.212 199 A C 1.385 178.943 177.584 -0.043 0.000 1.153 199 A CA 0.396 52.397 52.037 -0.060 0.000 0.756 199 A CB -0.256 18.724 19.000 -0.034 0.000 0.813 199 A HN 0.535 nan 8.150 nan 0.000 0.471 200 L N 0.604 121.801 121.223 -0.044 0.000 2.732 200 L HA 0.239 4.579 4.340 -0.000 0.000 0.246 200 L C -1.514 175.336 176.870 -0.034 0.000 1.407 200 L CA -1.326 53.495 54.840 -0.030 0.000 0.861 200 L CB 1.046 43.093 42.059 -0.020 0.000 1.161 200 L HN 0.106 nan 8.230 nan 0.000 0.510 201 P HA -0.244 nan 4.420 nan 0.000 0.219 201 P C 0.504 177.787 177.300 -0.027 0.000 1.153 201 P CA 1.513 64.589 63.100 -0.039 0.000 0.865 201 P CB 0.417 32.094 31.700 -0.038 0.000 0.788 202 Q N -1.171 118.617 119.800 -0.020 0.000 2.155 202 Q HA 0.454 4.794 4.340 -0.000 0.000 0.273 202 Q C 0.170 176.163 176.000 -0.011 0.000 0.857 202 Q CA -0.365 55.429 55.803 -0.015 0.000 1.116 202 Q CB 1.187 29.918 28.738 -0.012 0.000 1.209 202 Q HN 0.188 nan 8.270 nan 0.000 0.460 203 A N 0.966 123.779 122.820 -0.012 0.000 2.279 203 A HA 0.495 4.815 4.320 -0.000 0.000 0.303 203 A C 0.263 177.844 177.584 -0.005 0.000 1.108 203 A CA -0.461 51.572 52.037 -0.008 0.000 0.830 203 A CB 0.808 19.804 19.000 -0.008 0.000 1.106 203 A HN -0.052 nan 8.150 nan 0.000 0.493 204 K N 1.015 121.414 120.400 -0.003 0.000 2.382 204 K HA 0.090 4.410 4.320 -0.000 0.000 0.275 204 K C 0.417 177.017 176.600 0.001 0.000 1.009 204 K CA 0.319 56.606 56.287 -0.001 0.000 0.970 204 K CB 0.718 33.218 32.500 0.001 0.000 0.934 204 K HN 0.799 nan 8.250 nan 0.000 0.479 205 E N 1.475 121.676 120.200 0.002 0.000 2.364 205 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 205 E C 0.938 177.542 176.600 0.008 0.000 0.990 205 E CA 0.200 56.602 56.400 0.004 0.000 0.886 205 E CB 0.300 30.003 29.700 0.004 0.000 0.866 205 E HN 0.445 nan 8.360 nan 0.000 0.493 206 E N 1.492 121.696 120.200 0.007 0.000 2.130 206 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 206 E C 1.735 178.341 176.600 0.010 0.000 0.998 206 E CA 1.000 57.405 56.400 0.008 0.000 0.806 206 E CB -0.042 29.662 29.700 0.007 0.000 0.738 206 E HN 0.152 nan 8.360 nan 0.000 0.459 207 E N 0.045 120.250 120.200 0.009 0.000 2.106 207 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 207 E C 1.962 178.571 176.600 0.015 0.000 0.984 207 E CA 0.660 57.066 56.400 0.011 0.000 0.806 207 E CB -0.015 29.690 29.700 0.010 0.000 0.750 207 E HN 0.346 nan 8.360 nan 0.000 0.458 208 L N 0.244 121.476 121.223 0.015 0.000 2.492 208 L HA 0.065 4.405 4.340 -0.000 0.000 0.223 208 L C 2.340 179.223 176.870 0.022 0.000 1.132 208 L CA 0.210 55.062 54.840 0.019 0.000 0.850 208 L CB -0.425 41.644 42.059 0.016 0.000 0.966 208 L HN -0.002 nan 8.230 nan 0.000 0.454 209 A N 1.297 124.129 122.820 0.019 0.000 1.883 209 A HA -0.387 3.933 4.320 -0.000 0.000 0.222 209 A C 2.353 179.952 177.584 0.025 0.000 1.339 209 A CA 2.753 54.802 52.037 0.021 0.000 0.692 209 A CB -0.818 18.193 19.000 0.018 0.000 0.845 209 A HN 0.431 nan 8.150 nan 0.000 0.467 210 R N -0.680 119.834 120.500 0.025 0.000 2.133 210 R HA -0.151 4.189 4.340 -0.000 0.000 0.247 210 R C 2.033 178.353 176.300 0.032 0.000 1.151 210 R CA 1.847 57.963 56.100 0.026 0.000 0.971 210 R CB -0.404 29.911 30.300 0.026 0.000 0.866 210 R HN 0.536 nan 8.270 nan 0.000 0.447 211 A N -0.449 122.393 122.820 0.037 0.000 2.218 211 A HA 0.065 4.385 4.320 -0.000 0.000 0.209 211 A C 1.247 178.861 177.584 0.049 0.000 1.168 211 A CA 0.464 52.528 52.037 0.045 0.000 0.804 211 A CB -0.002 19.027 19.000 0.048 0.000 0.834 211 A HN 0.337 nan 8.150 nan 0.000 0.482 212 N N -0.348 118.378 118.700 0.044 0.000 2.439 212 N HA 0.049 4.789 4.740 -0.000 0.000 0.176 212 N C 0.031 175.572 175.510 0.051 0.000 1.029 212 N CA 0.605 53.685 53.050 0.049 0.000 0.886 212 N CB 0.307 38.818 38.487 0.040 0.000 1.057 212 N HN 0.161 nan 8.380 nan 0.000 0.437 213 V N 4.009 123.950 119.914 0.044 0.000 2.353 213 V HA 0.133 4.253 4.120 -0.000 0.000 0.264 213 V C 0.139 176.262 176.094 0.049 0.000 1.049 213 V CA -0.515 61.812 62.300 0.044 0.000 0.896 213 V CB 0.627 32.471 31.823 0.036 0.000 1.025 213 V HN -0.016 nan 8.190 nan 0.000 0.475 214 K N 5.193 125.630 120.400 0.061 0.000 2.249 214 K HA 0.522 4.842 4.320 -0.000 0.000 0.280 214 K C -0.135 176.513 176.600 0.079 0.000 1.033 214 K CA -0.281 56.048 56.287 0.071 0.000 0.946 214 K CB 1.322 33.878 32.500 0.093 0.000 1.005 214 K HN 0.531 nan 8.250 nan 0.000 0.469 215 R N 1.105 121.647 120.500 0.069 0.000 2.637 215 R HA 0.381 4.721 4.340 -0.000 0.000 0.291 215 R C -0.799 175.568 176.300 0.113 0.000 0.963 215 R CA -0.627 55.526 56.100 0.089 0.000 0.901 215 R CB 1.159 31.490 30.300 0.053 0.000 1.160 215 R HN 0.467 nan 8.270 nan 0.000 0.457 216 F N 2.010 121.967 119.950 0.012 0.000 2.334 216 F HA 0.302 4.829 4.527 0.000 0.000 0.367 216 F C 0.182 175.986 175.800 0.006 0.000 1.115 216 F CA -0.318 57.689 58.000 0.012 0.000 1.116 216 F CB 1.064 40.069 39.000 0.009 0.000 1.230 216 F HN 0.455 nan 8.300 nan 0.000 0.484 217 S N 6.415 122.051 115.700 -0.106 0.000 2.565 217 S HA 0.554 5.024 4.470 -0.000 0.000 0.276 217 S C -1.101 173.522 174.600 0.038 0.000 1.326 217 S CA -0.508 57.681 58.200 -0.019 0.000 1.045 217 S CB 1.051 64.206 63.200 -0.075 0.000 0.918 217 S HN 0.687 nan 8.310 nan 0.000 0.505 218 L N 4.655 125.934 121.223 0.094 0.000 2.476 218 L HA 0.718 5.058 4.340 -0.000 0.000 0.269 218 L C -0.417 176.479 176.870 0.042 0.000 0.965 218 L CA 0.232 55.134 54.840 0.102 0.000 0.845 218 L CB 1.724 43.872 42.059 0.149 0.000 1.259 218 L HN 1.011 nan 8.230 nan 0.000 0.403 219 T N 0.863 115.428 114.554 0.019 0.000 2.812 219 T HA 0.670 5.020 4.350 -0.000 0.000 0.294 219 T C -0.650 174.011 174.700 -0.066 0.000 1.159 219 T CA -1.079 61.011 62.100 -0.016 0.000 1.008 219 T CB 1.831 70.691 68.868 -0.014 0.000 1.289 219 T HN 0.365 nan 8.240 nan 0.000 0.514 220 K N -0.149 120.184 120.400 -0.111 0.000 2.095 220 K HA 0.790 5.110 4.320 -0.000 0.000 0.252 220 K C 0.131 176.507 176.600 -0.374 0.000 0.977 220 K CA -0.511 55.643 56.287 -0.220 0.000 0.900 220 K CB 1.721 34.127 32.500 -0.157 0.000 1.060 220 K HN 0.986 nan 8.250 nan 0.000 0.449 221 G N 0.491 108.826 108.800 -0.775 0.000 2.619 221 G HA2 0.485 4.445 3.960 -0.000 0.000 0.296 221 G HA3 0.485 4.445 3.960 -0.000 0.000 0.296 221 G C -1.388 173.049 174.900 -0.771 0.000 1.334 221 G CA -0.470 43.985 45.100 -1.075 0.000 0.934 221 G HN 0.390 nan 8.290 nan 0.000 0.476 222 Q N -0.080 119.615 119.800 -0.175 0.000 2.333 222 Q HA 0.667 5.007 4.340 -0.000 0.000 0.267 222 Q C -1.065 175.159 176.000 0.373 0.000 1.012 222 Q CA -0.589 55.281 55.803 0.111 0.000 0.824 222 Q CB 3.101 31.882 28.738 0.072 0.000 1.290 222 Q HN 0.534 nan 8.270 nan 0.000 0.449 223 I N 0.800 121.583 120.570 0.356 0.000 2.894 223 I HA 0.531 4.701 4.170 -0.000 0.000 0.302 223 I C -1.503 174.721 176.117 0.177 0.000 1.188 223 I CA -0.564 60.904 61.300 0.280 0.000 1.014 223 I CB 2.325 40.436 38.000 0.186 0.000 1.242 223 I HN 0.748 nan 8.210 nan 0.000 0.430 224 S N 6.485 122.279 115.700 0.156 0.000 2.736 224 S HA 0.592 5.062 4.470 -0.000 0.000 0.285 224 S C -1.369 173.296 174.600 0.108 0.000 1.163 224 S CA -0.732 57.544 58.200 0.127 0.000 1.025 224 S CB 1.321 64.589 63.200 0.114 0.000 1.030 224 S HN 0.404 nan 8.310 nan 0.000 0.486 225 L N 3.761 125.003 121.223 0.032 0.000 2.259 225 L HA 0.445 4.785 4.340 -0.000 0.000 0.288 225 L C 0.042 176.986 176.870 0.124 0.000 1.051 225 L CA -0.040 54.705 54.840 -0.158 0.000 0.824 225 L CB 0.424 41.981 42.059 -0.837 0.000 1.206 225 L HN 0.730 nan 8.230 nan 0.000 0.429 226 N N 2.484 121.339 118.700 0.259 0.000 2.469 226 N HA 0.385 5.125 4.740 -0.000 0.000 0.253 226 N C -0.498 175.242 175.510 0.383 0.000 0.970 226 N CA -0.719 52.499 53.050 0.280 0.000 0.940 226 N CB 1.910 40.501 38.487 0.173 0.000 1.128 226 N HN 0.208 nan 8.380 nan 0.000 0.503 227 V N 1.421 121.559 119.914 0.373 0.000 3.139 227 V HA 0.112 4.232 4.120 -0.000 0.000 0.307 227 V C 1.073 177.245 176.094 0.131 0.000 1.095 227 V CA 0.692 63.160 62.300 0.281 0.000 1.160 227 V CB 1.231 33.200 31.823 0.245 0.000 1.003 227 V HN 0.922 nan 8.190 nan 0.000 0.489 228 A N 2.623 125.470 122.820 0.045 0.000 1.999 228 A HA 0.357 4.677 4.320 -0.000 0.000 0.190 228 A C 0.568 178.149 177.584 -0.006 0.000 1.737 228 A CA -0.055 51.990 52.037 0.014 0.000 1.257 228 A CB 0.508 19.502 19.000 -0.011 0.000 1.401 228 A HN 0.666 nan 8.150 nan 0.000 0.430 229 K N 0.691 121.073 120.400 -0.029 0.000 2.507 229 K HA 0.628 4.948 4.320 -0.000 0.000 0.252 229 K C -1.219 175.375 176.600 -0.010 0.000 0.943 229 K CA -0.359 55.913 56.287 -0.024 0.000 0.808 229 K CB 2.700 35.172 32.500 -0.045 0.000 1.142 229 K HN 0.084 nan 8.250 nan 0.000 0.426 230 V N 0.812 120.734 119.914 0.013 0.000 3.369 230 V HA 0.444 4.564 4.120 -0.000 0.000 0.301 230 V C -0.195 175.917 176.094 0.030 0.000 1.184 230 V CA -0.506 61.810 62.300 0.027 0.000 1.013 230 V CB 1.682 33.537 31.823 0.054 0.000 1.230 230 V HN 0.911 nan 8.190 nan 0.000 0.464 231 D N -0.831 119.598 120.400 0.049 0.000 3.785 231 D HA 0.075 4.715 4.640 -0.000 0.000 0.241 231 D C 1.117 177.480 176.300 0.106 0.000 1.488 231 D CA 0.535 54.570 54.000 0.058 0.000 0.912 231 D CB 0.184 41.008 40.800 0.040 0.000 1.418 231 D HN 0.645 nan 8.370 nan 0.000 0.749 232 G N 1.179 110.074 108.800 0.159 0.000 2.606 232 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.223 232 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.223 232 G C 1.689 176.737 174.900 0.248 0.000 1.106 232 G CA 2.136 47.405 45.100 0.281 0.000 0.745 232 G HN 0.608 nan 8.290 nan 0.000 0.597 233 R N 0.216 120.798 120.500 0.137 0.000 2.148 233 R HA -0.148 4.192 4.340 -0.000 0.000 0.230 233 R C 2.857 179.236 176.300 0.132 0.000 1.120 233 R CA 2.882 59.046 56.100 0.106 0.000 0.902 233 R CB -2.102 28.239 30.300 0.068 0.000 0.839 233 R HN 0.753 nan 8.270 nan 0.000 0.431 234 T N -3.843 110.774 114.554 0.105 0.000 3.100 234 T HA 0.377 4.727 4.350 -0.000 0.000 0.253 234 T C 1.494 176.230 174.700 0.060 0.000 1.118 234 T CA 0.979 63.131 62.100 0.088 0.000 1.058 234 T CB 0.078 68.982 68.868 0.060 0.000 0.953 234 T HN 1.859 nan 8.240 nan 0.000 0.515 235 G N 2.640 111.467 108.800 0.045 0.000 2.272 235 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.280 235 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.280 235 G C -0.368 174.317 174.900 -0.358 0.000 1.067 235 G CA 0.073 44.962 45.100 -0.352 0.000 0.902 235 G HN 0.933 nan 8.290 nan 0.000 0.500 236 E N -0.137 119.967 120.200 -0.160 0.000 2.235 236 E HA 0.613 4.963 4.350 -0.000 0.000 0.252 236 E C 0.616 177.185 176.600 -0.052 0.000 0.886 236 E CA -1.323 55.008 56.400 -0.114 0.000 0.767 236 E CB 1.462 31.218 29.700 0.094 0.000 1.205 236 E HN 0.677 nan 8.360 nan 0.000 0.421 237 I N -0.173 120.319 120.570 -0.131 0.000 2.677 237 I HA 0.870 5.040 4.170 -0.000 0.000 0.305 237 I C -0.304 175.744 176.117 -0.116 0.000 0.988 237 I CA -0.915 60.341 61.300 -0.073 0.000 1.260 237 I CB 1.608 39.591 38.000 -0.028 0.000 1.410 237 I HN 0.598 nan 8.210 nan 0.000 0.523 238 A N 2.442 125.143 122.820 -0.199 0.000 2.532 238 A HA 1.017 5.337 4.320 -0.000 0.000 0.290 238 A C -0.236 176.961 177.584 -0.645 0.000 1.143 238 A CA -0.059 51.715 52.037 -0.439 0.000 0.728 238 A CB 1.426 20.318 19.000 -0.181 0.000 1.317 238 A HN 1.337 nan 8.150 nan 0.000 0.414 239 G N -1.138 107.146 108.800 -0.860 0.000 2.441 239 G HA2 0.657 4.617 3.960 -0.000 0.000 0.225 239 G HA3 0.657 4.617 3.960 -0.000 0.000 0.225 239 G C -0.554 174.298 174.900 -0.081 0.000 1.200 239 G CA 0.739 45.611 45.100 -0.379 0.000 0.947 239 G HN 2.032 nan 8.290 nan 0.000 0.484 240 T N -1.606 113.122 114.554 0.291 0.000 2.900 240 T HA 0.777 5.127 4.350 -0.000 0.000 0.303 240 T C -0.838 174.078 174.700 0.360 0.000 1.142 240 T CA -0.408 61.836 62.100 0.241 0.000 1.007 240 T CB 1.977 70.862 68.868 0.028 0.000 1.156 240 T HN 1.743 nan 8.240 nan 0.000 0.490 241 F N -0.572 119.490 119.950 0.186 0.000 2.631 241 F HA 0.921 5.448 4.527 -0.000 0.000 0.328 241 F C -0.591 175.227 175.800 0.030 0.000 1.067 241 F CA -1.185 56.862 58.000 0.078 0.000 0.969 241 F CB 1.888 40.901 39.000 0.021 0.000 1.332 241 F HN 0.876 nan 8.300 nan 0.000 0.490 242 E N 1.372 121.731 120.200 0.264 0.000 2.287 242 E HA 0.518 4.868 4.350 -0.000 0.000 0.274 242 E C -1.844 174.929 176.600 0.289 0.000 0.896 242 E CA -0.591 55.894 56.400 0.141 0.000 0.788 242 E CB 1.871 31.577 29.700 0.010 0.000 1.244 242 E HN 0.967 nan 8.360 nan 0.000 0.408 243 S N 3.093 118.995 115.700 0.337 0.000 2.570 243 S HA 0.640 5.110 4.470 -0.000 0.000 0.286 243 S C -0.762 174.012 174.600 0.290 0.000 1.099 243 S CA -0.868 57.541 58.200 0.348 0.000 0.913 243 S CB 1.918 65.365 63.200 0.412 0.000 1.085 243 S HN 0.487 nan 8.310 nan 0.000 0.480 244 E N 0.861 121.239 120.200 0.297 0.000 2.293 244 E HA 0.585 4.935 4.350 -0.000 0.000 0.270 244 E C -0.959 175.802 176.600 0.269 0.000 0.879 244 E CA -0.790 55.753 56.400 0.239 0.000 0.756 244 E CB 2.199 31.986 29.700 0.145 0.000 1.208 244 E HN 0.797 nan 8.360 nan 0.000 0.428 245 Q N 1.603 121.564 119.800 0.268 0.000 2.782 245 Q HA 0.478 4.818 4.340 -0.000 0.000 0.308 245 Q C -1.451 174.668 176.000 0.199 0.000 0.883 245 Q CA -0.903 55.030 55.803 0.216 0.000 0.755 245 Q CB 0.927 29.865 28.738 0.334 0.000 1.454 245 Q HN 0.390 nan 8.270 nan 0.000 0.452 246 L N 1.574 122.886 121.223 0.148 0.000 2.375 246 L HA 0.587 4.927 4.340 -0.000 0.000 0.268 246 L C 0.390 177.341 176.870 0.134 0.000 1.058 246 L CA -0.624 54.292 54.840 0.127 0.000 0.803 246 L CB 1.742 43.845 42.059 0.075 0.000 1.212 246 L HN 0.937 nan 8.230 nan 0.000 0.451 247 S N -0.867 114.904 115.700 0.118 0.000 2.719 247 S HA 0.221 4.691 4.470 -0.000 0.000 0.285 247 S C -0.508 174.102 174.600 0.017 0.000 1.137 247 S CA -0.897 57.347 58.200 0.072 0.000 1.012 247 S CB 1.328 64.570 63.200 0.070 0.000 1.134 247 S HN 0.607 nan 8.310 nan 0.000 0.544 248 D N 0.332 120.672 120.400 -0.100 0.000 2.458 248 D HA 0.104 4.744 4.640 -0.000 0.000 0.243 248 D C 0.462 176.717 176.300 -0.074 0.000 1.146 248 D CA 0.050 53.957 54.000 -0.155 0.000 0.877 248 D CB 0.552 41.062 40.800 -0.485 0.000 1.176 248 D HN 0.585 nan 8.370 nan 0.000 0.461 249 D N 2.094 122.405 120.400 -0.149 0.000 2.369 249 D HA 0.041 4.681 4.640 -0.000 0.000 0.211 249 D C -0.169 175.814 176.300 -0.528 0.000 1.077 249 D CA -0.315 53.505 54.000 -0.300 0.000 0.842 249 D CB -0.502 40.196 40.800 -0.170 0.000 0.947 249 D HN 0.571 nan 8.370 nan 0.000 0.509 250 D N 1.121 121.331 120.400 -0.316 0.000 3.278 250 D HA -0.250 4.390 4.640 -0.000 0.000 0.233 250 D C 0.210 176.429 176.300 -0.135 0.000 1.149 250 D CA 0.305 54.186 54.000 -0.198 0.000 0.957 250 D CB -0.721 39.956 40.800 -0.205 0.000 0.913 250 D HN 0.022 nan 8.370 nan 0.000 0.409 251 M N 0.843 120.391 119.600 -0.087 0.000 2.375 251 M HA -0.202 4.278 4.480 -0.000 0.000 0.197 251 M C 1.390 177.660 176.300 -0.051 0.000 0.414 251 M CA 1.834 57.109 55.300 -0.040 0.000 0.442 251 M CB -2.432 30.203 32.600 0.057 0.000 1.527 251 M HN 1.356 nan 8.290 nan 0.000 0.864 252 G N -1.207 107.526 108.800 -0.112 0.000 2.221 252 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.265 252 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.265 252 G C 0.874 175.723 174.900 -0.084 0.000 1.041 252 G CA 0.855 45.899 45.100 -0.094 0.000 0.807 252 G HN 1.215 nan 8.290 nan 0.000 0.502 253 A N -0.585 122.153 122.820 -0.137 0.000 2.030 253 A HA 0.546 4.866 4.320 -0.000 0.000 0.215 253 A C 0.942 178.527 177.584 0.002 0.000 1.164 253 A CA 2.012 54.018 52.037 -0.051 0.000 0.697 253 A CB -0.012 18.986 19.000 -0.004 0.000 0.827 253 A HN 1.804 nan 8.150 nan 0.000 0.457 254 H N -2.958 116.118 119.070 0.009 0.000 2.966 254 H HA 0.687 5.243 4.556 0.000 0.000 0.330 254 H C -1.079 174.238 175.328 -0.017 0.000 1.292 254 H CA -1.216 54.831 56.048 -0.002 0.000 1.127 254 H CB 0.312 30.078 29.762 0.007 0.000 1.863 254 H HN -0.100 nan 8.280 nan 0.000 0.543 255 E N 1.793 122.113 120.200 0.199 0.000 2.383 255 E HA 0.188 4.538 4.350 -0.000 0.000 0.264 255 E C -2.163 174.512 176.600 0.125 0.000 1.050 255 E CA -1.752 54.694 56.400 0.077 0.000 0.896 255 E CB 0.489 30.175 29.700 -0.022 0.000 0.982 255 E HN 0.529 nan 8.360 nan 0.000 0.424 256 P HA 0.247 nan 4.420 nan 0.000 0.286 256 P C -0.798 176.500 177.300 -0.003 0.000 1.261 256 P CA -0.367 62.775 63.100 0.070 0.000 0.821 256 P CB 0.745 32.468 31.700 0.038 0.000 1.013 257 H N -0.407 118.686 119.070 0.039 0.000 2.481 257 H HA 0.248 4.804 4.556 -0.000 0.000 0.339 257 H C 0.381 175.732 175.328 0.040 0.000 1.131 257 H CA -0.076 55.981 56.048 0.016 0.000 1.301 257 H CB 0.662 30.424 29.762 -0.000 0.000 1.476 257 H HN 0.337 nan 8.280 nan 0.000 0.529 258 E N 1.615 121.893 120.200 0.130 0.000 2.313 258 E HA 0.319 4.669 4.350 -0.000 0.000 0.276 258 E C -0.701 176.054 176.600 0.259 0.000 1.031 258 E CA -0.415 56.079 56.400 0.158 0.000 0.857 258 E CB 1.319 31.072 29.700 0.088 0.000 1.040 258 E HN 0.163 nan 8.360 nan 0.000 0.408 259 V N 3.008 123.121 119.914 0.332 0.000 2.823 259 V HA 0.389 4.509 4.120 -0.000 0.000 0.312 259 V C -0.309 176.012 176.094 0.379 0.000 1.072 259 V CA -0.906 61.617 62.300 0.370 0.000 0.937 259 V CB 2.056 34.056 31.823 0.295 0.000 1.013 259 V HN 0.560 nan 8.190 nan 0.000 0.430 260 K N 3.392 123.977 120.400 0.308 0.000 2.316 260 K HA 0.792 5.112 4.320 -0.000 0.000 0.251 260 K C -1.760 174.879 176.600 0.065 0.000 0.934 260 K CA -0.647 55.678 56.287 0.063 0.000 0.802 260 K CB 1.868 34.164 32.500 -0.339 0.000 1.171 260 K HN 0.680 nan 8.250 nan 0.000 0.426 261 I N 3.805 124.395 120.570 0.033 0.000 2.478 261 I HA 0.224 4.394 4.170 -0.000 0.000 0.287 261 I C -0.863 175.141 176.117 -0.188 0.000 1.042 261 I CA -0.772 60.456 61.300 -0.121 0.000 1.067 261 I CB 2.166 40.119 38.000 -0.078 0.000 1.233 261 I HN 0.541 nan 8.210 nan 0.000 0.431 262 Q N 4.469 124.017 119.800 -0.421 0.000 2.337 262 Q HA 0.826 5.166 4.340 -0.000 0.000 0.266 262 Q C -0.095 175.415 176.000 -0.817 0.000 1.023 262 Q CA -0.799 54.650 55.803 -0.590 0.000 0.829 262 Q CB 3.217 31.735 28.738 -0.368 0.000 1.306 262 Q HN 0.881 nan 8.270 nan 0.000 0.449 263 G N 0.249 108.283 108.800 -1.277 0.000 2.588 263 G HA2 0.589 4.549 3.960 -0.000 0.000 0.281 263 G HA3 0.589 4.549 3.960 -0.000 0.000 0.281 263 G C -1.355 173.201 174.900 -0.574 0.000 1.223 263 G CA -0.050 44.547 45.100 -0.838 0.000 0.871 263 G HN 0.664 nan 8.290 nan 0.000 0.492 264 V N -1.727 118.155 119.914 -0.053 0.000 3.102 264 V HA 0.967 5.087 4.120 -0.000 0.000 0.312 264 V C -0.698 175.687 176.094 0.484 0.000 1.135 264 V CA -0.975 61.421 62.300 0.161 0.000 1.022 264 V CB 1.428 33.266 31.823 0.024 0.000 1.056 264 V HN 1.633 nan 8.190 nan 0.000 0.436 265 F N 0.902 120.993 119.950 0.234 0.000 2.650 265 F HA 0.928 5.455 4.527 -0.000 0.000 0.320 265 F C -1.542 174.353 175.800 0.160 0.000 1.091 265 F CA -1.451 56.659 58.000 0.183 0.000 0.962 265 F CB 1.911 40.986 39.000 0.124 0.000 1.363 265 F HN 0.821 nan 8.300 nan 0.000 0.482 266 Y N 1.437 121.723 120.300 -0.024 0.000 2.401 266 Y HA 0.783 5.333 4.550 -0.000 0.000 0.330 266 Y C -1.750 174.147 175.900 -0.005 0.000 1.071 266 Y CA -1.315 56.683 58.100 -0.170 0.000 1.049 266 Y CB 1.511 39.900 38.460 -0.118 0.000 1.239 266 Y HN 1.129 nan 8.280 nan 0.000 0.437 267 A N 3.308 125.734 122.820 -0.657 0.000 2.401 267 A HA 0.792 5.112 4.320 -0.000 0.000 0.310 267 A C -1.214 175.876 177.584 -0.823 0.000 1.075 267 A CA -0.804 50.852 52.037 -0.636 0.000 0.746 267 A CB 1.303 20.106 19.000 -0.329 0.000 1.277 267 A HN 0.659 nan 8.150 nan 0.000 0.425 268 S N 1.870 117.196 115.700 -0.623 0.000 2.532 268 S HA 0.441 4.911 4.470 -0.000 0.000 0.318 268 S C -0.279 174.142 174.600 -0.298 0.000 1.083 268 S CA -0.211 57.735 58.200 -0.423 0.000 1.131 268 S CB -0.078 62.955 63.200 -0.279 0.000 0.973 268 S HN 0.525 nan 8.310 nan 0.000 0.468 269 I N 3.873 124.247 120.570 -0.328 0.000 2.428 269 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 269 I C 0.394 176.411 176.117 -0.166 0.000 1.019 269 I CA -0.239 60.888 61.300 -0.289 0.000 1.351 269 I CB 1.016 38.717 38.000 -0.497 0.000 1.412 269 I HN 0.627 nan 8.210 nan 0.000 0.513 270 E N 7.230 127.448 120.200 0.030 0.000 2.366 270 E HA 0.380 4.730 4.350 -0.000 0.000 0.278 270 E C -2.659 174.125 176.600 0.306 0.000 0.923 270 E CA -1.668 54.826 56.400 0.157 0.000 0.761 270 E CB 2.516 32.263 29.700 0.079 0.000 1.231 270 E HN 0.157 nan 8.360 nan 0.000 0.443 271 P HA -0.260 nan 4.420 nan 0.000 0.210 271 P C 0.710 178.030 177.300 0.034 0.000 1.185 271 P CA 2.228 65.412 63.100 0.141 0.000 0.924 271 P CB -0.323 31.408 31.700 0.052 0.000 0.786 272 A N 0.000 122.843 122.820 0.038 0.000 2.254 272 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 272 A CA 0.000 52.050 52.037 0.022 0.000 0.836 272 A CB 0.000 19.027 19.000 0.045 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486