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 2i65_1_A DATA FIRST_RESID 48 DATA SEQUENCE QTWSGPGTTK RFPETVLARc VKYTEIHPEM RHVDcQSVWD AFKGAFISKH DATA SEQUENCE PcDITEEDYQ PLMKLGTQTV PcNKILLWSR IKDLAHQFTQ VQRDMFTLED DATA SEQUENCE TLLGYLADDL TWcGEFDTSK INYQScPDWR KDcSNNPVSV FWKTVSRRFA DATA SEQUENCE EAAcDVVHVM LDGSRSKIFD KDSTFGSVQV HNLQPEKVQT LEAWVIHGGR DATA SEQUENCE EDSRDLcQDP TIKELESIIS KRNIQFScKN IYRPDKFLQc VKNPEDSSc 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 48 Q HA 0.000 nan 4.340 nan 0.000 0.214 48 Q C 0.000 175.917 176.000 -0.139 0.000 1.003 48 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 48 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 49 T N 0.084 114.484 114.554 -0.256 0.000 2.809 49 T HA 0.014 4.323 4.350 -0.068 0.000 0.260 49 T C 0.020 174.356 174.700 -0.606 0.000 1.039 49 T CA 1.295 63.042 62.100 -0.589 0.000 1.141 49 T CB 0.056 68.349 68.868 -0.958 0.000 0.869 49 T HN 0.431 nan 8.240 nan 0.000 0.437 50 W N -0.028 121.269 121.300 -0.004 0.000 2.671 50 W HA 0.512 5.136 4.660 -0.061 0.000 0.360 50 W C 1.307 177.825 176.519 -0.002 0.000 1.128 50 W CA -0.969 56.373 57.345 -0.006 0.000 1.184 50 W CB 1.048 30.497 29.460 -0.017 0.000 1.415 50 W HN -0.227 nan 8.180 nan 0.000 0.604 51 S N 0.239 116.108 115.700 0.282 0.000 2.478 51 S HA 0.115 4.544 4.470 -0.068 0.000 0.222 51 S C 0.741 175.414 174.600 0.120 0.000 1.008 51 S CA 0.280 58.571 58.200 0.152 0.000 0.928 51 S CB -0.175 63.098 63.200 0.122 0.000 0.781 51 S HN 0.559 nan 8.310 nan 0.000 0.518 52 G N 2.594 111.471 108.800 0.127 0.000 2.502 52 G HA2 0.493 4.411 3.960 -0.068 0.000 0.305 52 G HA3 0.493 4.411 3.960 -0.068 0.000 0.305 52 G C -2.863 172.075 174.900 0.064 0.000 1.190 52 G CA -1.509 43.633 45.100 0.069 0.000 0.933 52 G HN 0.049 nan 8.290 nan 0.000 0.503 53 P HA 0.149 nan 4.420 nan 0.000 0.269 53 P C 0.711 178.029 177.300 0.030 0.000 1.215 53 P CA 0.017 63.142 63.100 0.042 0.000 0.780 53 P CB 0.698 32.419 31.700 0.034 0.000 0.898 54 G N 1.345 110.179 108.800 0.057 0.000 2.611 54 G HA2 0.196 4.115 3.960 -0.068 0.000 0.273 54 G HA3 0.196 4.115 3.960 -0.068 0.000 0.273 54 G C -0.401 174.501 174.900 0.003 0.000 1.305 54 G CA -0.331 44.800 45.100 0.050 0.000 1.010 54 G HN 0.445 nan 8.290 nan 0.000 0.509 55 T N 1.062 115.575 114.554 -0.068 0.000 2.902 55 T HA 0.233 4.542 4.350 -0.068 0.000 0.301 55 T C 0.825 175.593 174.700 0.114 0.000 1.012 55 T CA 0.274 62.281 62.100 -0.155 0.000 1.151 55 T CB 0.278 68.856 68.868 -0.483 0.000 0.946 55 T HN 0.493 nan 8.240 nan 0.000 0.542 56 T N 4.758 119.389 114.554 0.129 0.000 2.933 56 T HA 0.043 4.352 4.350 -0.068 0.000 0.306 56 T C 0.851 175.763 174.700 0.354 0.000 1.045 56 T CA -0.140 62.102 62.100 0.236 0.000 1.143 56 T CB 0.042 69.071 68.868 0.269 0.000 1.003 56 T HN 0.605 nan 8.240 nan 0.000 0.540 57 K N 2.946 123.496 120.400 0.251 0.000 2.485 57 K HA 0.069 4.348 4.320 -0.068 0.000 0.277 57 K C 0.279 176.977 176.600 0.164 0.000 0.990 57 K CA -0.280 56.111 56.287 0.172 0.000 0.994 57 K CB 0.305 32.839 32.500 0.057 0.000 0.906 57 K HN 0.609 nan 8.250 nan 0.000 0.488 58 R N 0.426 120.989 120.500 0.105 0.000 3.758 58 R HA -0.243 4.056 4.340 -0.068 0.000 0.299 58 R C 0.588 176.943 176.300 0.092 0.000 1.182 58 R CA 0.678 56.814 56.100 0.060 0.000 0.809 58 R CB -2.177 28.115 30.300 -0.012 0.000 1.249 58 R HN 0.776 nan 8.270 nan 0.000 0.497 59 F N 1.741 121.759 119.950 0.114 0.000 2.063 59 F HA -0.146 4.334 4.527 -0.078 0.000 0.298 59 F C -0.695 174.951 175.800 -0.256 0.000 1.109 59 F CA 1.962 59.963 58.000 0.001 0.000 1.212 59 F CB -0.757 38.307 39.000 0.107 0.000 0.973 59 F HN 0.016 nan 8.300 nan 0.000 0.480 60 P HA -0.169 nan 4.420 nan 0.000 0.214 60 P C 1.319 178.028 177.300 -0.984 0.000 1.163 60 P CA 2.261 64.672 63.100 -1.148 0.000 0.883 60 P CB -0.070 31.323 31.700 -0.513 0.000 0.788 61 E N -1.040 118.856 120.200 -0.506 0.000 2.085 61 E HA -0.142 4.167 4.350 -0.068 0.000 0.194 61 E C 2.008 178.392 176.600 -0.360 0.000 0.994 61 E CA 1.768 57.949 56.400 -0.365 0.000 0.801 61 E CB -1.229 28.350 29.700 -0.202 0.000 0.743 61 E HN 0.219 nan 8.360 nan 0.000 0.453 62 T N 0.207 114.547 114.554 -0.357 0.000 2.708 62 T HA -0.128 4.181 4.350 -0.068 0.000 0.266 62 T C 2.032 176.502 174.700 -0.384 0.000 1.037 62 T CA 1.261 63.183 62.100 -0.297 0.000 1.146 62 T CB -0.330 68.411 68.868 -0.213 0.000 0.865 62 T HN -0.030 nan 8.240 nan 0.000 0.435 63 V N 1.251 120.776 119.914 -0.648 0.000 2.343 63 V HA -0.120 3.959 4.120 -0.068 0.000 0.247 63 V C 2.433 178.321 176.094 -0.343 0.000 1.051 63 V CA 1.300 63.259 62.300 -0.569 0.000 1.036 63 V CB -0.630 30.682 31.823 -0.853 0.000 0.654 63 V HN 0.284 nan 8.190 nan 0.000 0.451 64 L N 0.404 121.357 121.223 -0.450 0.000 2.017 64 L HA -0.112 4.187 4.340 -0.068 0.000 0.208 64 L C 2.506 179.292 176.870 -0.140 0.000 1.073 64 L CA 2.368 57.042 54.840 -0.278 0.000 0.745 64 L CB -0.897 40.935 42.059 -0.378 0.000 0.894 64 L HN 0.263 nan 8.230 nan 0.000 0.432 65 A N -1.000 121.729 122.820 -0.151 0.000 1.930 65 A HA -0.194 4.085 4.320 -0.068 0.000 0.217 65 A C 2.409 180.005 177.584 0.019 0.000 1.175 65 A CA 1.537 53.535 52.037 -0.064 0.000 0.627 65 A CB -0.482 18.473 19.000 -0.076 0.000 0.815 65 A HN 0.425 nan 8.150 nan 0.000 0.443 66 R N -1.301 119.207 120.500 0.013 0.000 2.075 66 R HA -0.131 4.168 4.340 -0.068 0.000 0.232 66 R C 2.372 178.852 176.300 0.300 0.000 1.126 66 R CA 1.359 57.573 56.100 0.189 0.000 0.963 66 R CB -0.825 29.479 30.300 0.006 0.000 0.858 66 R HN 0.662 nan 8.270 nan 0.000 0.435 67 c N 0.363 119.047 118.600 0.141 0.000 2.436 67 c HA -0.079 4.450 4.570 -0.068 0.000 0.277 67 c C 2.630 176.806 174.090 0.142 0.000 1.241 67 c CA 0.719 57.132 56.329 0.139 0.000 1.721 67 c CB -0.762 41.792 42.510 0.073 0.000 2.043 67 c HN 0.284 nan 8.230 nan 0.000 0.472 68 V N 1.384 121.350 119.914 0.086 0.000 2.255 68 V HA -0.265 3.814 4.120 -0.068 0.000 0.247 68 V C 2.592 178.737 176.094 0.085 0.000 1.051 68 V CA 2.548 64.887 62.300 0.065 0.000 1.018 68 V CB -0.897 30.942 31.823 0.027 0.000 0.641 68 V HN 0.644 nan 8.190 nan 0.000 0.445 69 K N -0.951 119.517 120.400 0.114 0.000 2.032 69 K HA -0.266 4.013 4.320 -0.068 0.000 0.209 69 K C 2.256 178.905 176.600 0.081 0.000 1.048 69 K CA 2.204 58.554 56.287 0.104 0.000 0.927 69 K CB -0.442 32.158 32.500 0.167 0.000 0.712 69 K HN 0.507 nan 8.250 nan 0.000 0.441 70 Y N 1.523 121.823 120.300 -0.000 0.000 2.128 70 Y HA -0.262 4.250 4.550 -0.063 0.000 0.284 70 Y C 2.448 178.377 175.900 0.048 0.000 1.154 70 Y CA 2.551 60.602 58.100 -0.081 0.000 1.149 70 Y CB -0.461 37.889 38.460 -0.185 0.000 0.976 70 Y HN 0.342 nan 8.280 nan 0.000 0.505 71 T N -2.784 111.896 114.554 0.210 0.000 3.035 71 T HA -0.093 4.216 4.350 -0.068 0.000 0.268 71 T C 1.466 176.190 174.700 0.040 0.000 1.109 71 T CA 1.363 63.541 62.100 0.130 0.000 1.119 71 T CB -0.280 68.643 68.868 0.091 0.000 0.900 71 T HN 0.474 nan 8.240 nan 0.000 0.503 72 E N 0.439 120.649 120.200 0.016 0.000 2.112 72 E HA 0.021 4.330 4.350 -0.068 0.000 0.190 72 E C 1.835 178.392 176.600 -0.072 0.000 0.979 72 E CA 0.624 57.013 56.400 -0.019 0.000 0.814 72 E CB 0.017 29.708 29.700 -0.014 0.000 0.762 72 E HN 0.406 nan 8.360 nan 0.000 0.460 73 I N 0.333 120.826 120.570 -0.128 0.000 2.400 73 I HA -0.067 4.062 4.170 -0.068 0.000 0.248 73 I C 0.541 176.418 176.117 -0.400 0.000 1.109 73 I CA 1.069 62.203 61.300 -0.276 0.000 1.425 73 I CB -0.882 36.894 38.000 -0.373 0.000 1.094 73 I HN 0.016 nan 8.210 nan 0.000 0.425 74 H N 2.523 121.401 119.070 -0.321 0.000 2.690 74 H HA 0.189 4.708 4.556 -0.062 0.000 0.289 74 H C -1.446 173.833 175.328 -0.082 0.000 1.089 74 H CA -1.670 54.229 56.048 -0.248 0.000 1.299 74 H CB 0.611 30.103 29.762 -0.450 0.000 1.405 74 H HN 0.017 nan 8.280 nan 0.000 0.463 75 P HA -0.209 nan 4.420 nan 0.000 0.218 75 P C 1.227 178.592 177.300 0.108 0.000 1.149 75 P CA 1.066 64.195 63.100 0.048 0.000 0.817 75 P CB 0.557 32.272 31.700 0.025 0.000 0.785 76 E N -0.302 119.987 120.200 0.148 0.000 2.265 76 E HA -0.135 4.174 4.350 -0.068 0.000 0.196 76 E C 1.151 177.905 176.600 0.257 0.000 0.996 76 E CA 1.039 57.553 56.400 0.189 0.000 0.832 76 E CB -0.706 29.106 29.700 0.186 0.000 0.756 76 E HN 0.226 nan 8.360 nan 0.000 0.491 77 M N 0.665 120.380 119.600 0.191 0.000 2.549 77 M HA 0.253 4.692 4.480 -0.068 0.000 0.273 77 M C 1.310 177.557 176.300 -0.087 0.000 1.213 77 M CA -0.060 55.271 55.300 0.052 0.000 0.976 77 M CB -0.047 32.663 32.600 0.184 0.000 1.457 77 M HN 0.026 nan 8.290 nan 0.000 0.485 78 R N 0.162 120.679 120.500 0.028 0.000 2.189 78 R HA -0.089 4.210 4.340 -0.068 0.000 0.223 78 R C 1.943 178.244 176.300 0.002 0.000 1.092 78 R CA 1.032 57.147 56.100 0.024 0.000 0.989 78 R CB -0.186 30.156 30.300 0.069 0.000 0.876 78 R HN 0.579 nan 8.270 nan 0.000 0.457 79 H N -1.081 118.026 119.070 0.062 0.000 2.547 79 H HA 0.079 4.593 4.556 -0.070 0.000 0.272 79 H C 0.278 175.640 175.328 0.056 0.000 0.989 79 H CA 0.146 56.225 56.048 0.052 0.000 1.214 79 H CB -0.300 29.491 29.762 0.047 0.000 1.389 79 H HN -0.120 nan 8.280 nan 0.000 0.577 80 V N 3.183 122.841 119.914 -0.427 0.000 2.479 80 V HA -0.055 4.024 4.120 -0.068 0.000 0.281 80 V C 0.549 176.613 176.094 -0.050 0.000 1.031 80 V CA -0.097 62.057 62.300 -0.244 0.000 1.038 80 V CB 1.248 32.920 31.823 -0.251 0.000 0.981 80 V HN 0.375 nan 8.190 nan 0.000 0.478 81 D N 4.200 124.606 120.400 0.010 0.000 2.347 81 D HA 0.109 4.707 4.640 -0.068 0.000 0.235 81 D C 0.769 177.100 176.300 0.051 0.000 1.149 81 D CA -0.357 53.664 54.000 0.036 0.000 0.850 81 D CB 1.477 42.307 40.800 0.050 0.000 1.061 81 D HN 0.641 nan 8.370 nan 0.000 0.487 82 c N 3.023 121.655 118.600 0.052 0.000 2.432 82 c HA -0.111 4.418 4.570 -0.068 0.000 0.280 82 c C 2.432 176.594 174.090 0.120 0.000 1.353 82 c CA 0.321 56.694 56.329 0.075 0.000 1.766 82 c CB -0.556 41.986 42.510 0.052 0.000 1.924 82 c HN 0.698 nan 8.230 nan 0.000 0.509 83 Q N 1.340 121.205 119.800 0.108 0.000 2.079 83 Q HA -0.113 4.185 4.340 -0.068 0.000 0.200 83 Q C 2.265 178.358 176.000 0.155 0.000 0.974 83 Q CA 2.091 57.984 55.803 0.151 0.000 0.840 83 Q CB -0.362 28.438 28.738 0.103 0.000 0.898 83 Q HN 0.578 nan 8.270 nan 0.000 0.430 84 S N -0.857 114.905 115.700 0.102 0.000 2.356 84 S HA -0.125 4.304 4.470 -0.068 0.000 0.223 84 S C 1.905 176.558 174.600 0.088 0.000 1.032 84 S CA 1.212 59.457 58.200 0.075 0.000 1.005 84 S CB -0.430 62.807 63.200 0.061 0.000 0.867 84 S HN 0.271 nan 8.310 nan 0.000 0.449 85 V N 1.446 121.431 119.914 0.118 0.000 2.255 85 V HA -0.229 3.850 4.120 -0.068 0.000 0.247 85 V C 1.925 178.158 176.094 0.232 0.000 1.051 85 V CA 1.867 64.255 62.300 0.146 0.000 1.018 85 V CB -0.743 31.163 31.823 0.139 0.000 0.641 85 V HN 0.736 nan 8.190 nan 0.000 0.445 86 W N 1.058 122.389 121.300 0.051 0.000 2.338 86 W HA -0.217 4.398 4.660 -0.076 0.000 0.304 86 W C 2.145 178.698 176.519 0.056 0.000 1.212 86 W CA 1.847 59.211 57.345 0.033 0.000 1.264 86 W CB -0.169 29.265 29.460 -0.043 0.000 1.142 86 W HN 0.343 nan 8.180 nan 0.000 0.512 87 D N 0.625 120.941 120.400 -0.140 0.000 2.117 87 D HA -0.145 4.454 4.640 -0.068 0.000 0.197 87 D C 2.378 178.537 176.300 -0.235 0.000 0.987 87 D CA 1.948 55.778 54.000 -0.283 0.000 0.829 87 D CB -0.792 39.945 40.800 -0.106 0.000 0.961 87 D HN 0.198 nan 8.370 nan 0.000 0.460 88 A N 0.470 123.237 122.820 -0.088 0.000 1.933 88 A HA -0.189 4.090 4.320 -0.068 0.000 0.218 88 A C 2.072 179.645 177.584 -0.019 0.000 1.175 88 A CA 0.903 52.912 52.037 -0.047 0.000 0.628 88 A CB -0.841 18.165 19.000 0.010 0.000 0.814 88 A HN 0.164 nan 8.150 nan 0.000 0.444 89 F N 0.689 120.550 119.950 -0.149 0.000 2.075 89 F HA -0.104 4.380 4.527 -0.071 0.000 0.297 89 F C 2.203 177.873 175.800 -0.215 0.000 1.113 89 F CA 1.795 59.751 58.000 -0.074 0.000 1.218 89 F CB -0.527 38.454 39.000 -0.031 0.000 0.984 89 F HN 0.137 nan 8.300 nan 0.000 0.472 90 K N -0.341 119.792 120.400 -0.445 0.000 2.044 90 K HA -0.202 4.077 4.320 -0.068 0.000 0.210 90 K C 2.267 178.441 176.600 -0.710 0.000 1.049 90 K CA 1.498 57.242 56.287 -0.905 0.000 0.927 90 K CB -1.118 30.761 32.500 -1.035 0.000 0.713 90 K HN 0.446 nan 8.250 nan 0.000 0.443 91 G N 0.724 109.274 108.800 -0.416 0.000 2.462 91 G HA2 -0.265 3.654 3.960 -0.068 0.000 0.220 91 G HA3 -0.265 3.654 3.960 -0.068 0.000 0.220 91 G C 1.509 176.262 174.900 -0.245 0.000 1.121 91 G CA 1.016 45.942 45.100 -0.290 0.000 0.758 91 G HN 0.393 nan 8.290 nan 0.000 0.559 92 A N 0.283 122.969 122.820 -0.223 0.000 2.015 92 A HA 0.227 4.506 4.320 -0.068 0.000 0.219 92 A C 1.923 179.425 177.584 -0.137 0.000 1.163 92 A CA 1.664 53.523 52.037 -0.297 0.000 0.646 92 A CB -0.309 18.276 19.000 -0.691 0.000 0.806 92 A HN 0.895 nan 8.150 nan 0.000 0.448 93 F N -3.375 116.516 119.950 -0.097 0.000 2.856 93 F HA 0.477 4.966 4.527 -0.063 0.000 0.338 93 F C 0.041 175.852 175.800 0.018 0.000 1.005 93 F CA -1.219 56.789 58.000 0.012 0.000 1.155 93 F CB 0.202 39.318 39.000 0.193 0.000 1.010 93 F HN -0.183 nan 8.300 nan 0.000 0.587 94 I N 2.709 122.880 120.570 -0.665 0.000 2.710 94 I HA 0.036 4.165 4.170 -0.068 0.000 0.286 94 I C 1.247 177.261 176.117 -0.173 0.000 1.181 94 I CA 0.643 61.697 61.300 -0.410 0.000 1.430 94 I CB 0.157 37.865 38.000 -0.487 0.000 1.367 94 I HN 0.555 nan 8.210 nan 0.000 0.577 95 S N 2.813 118.459 115.700 -0.091 0.000 3.261 95 S HA -0.199 4.230 4.470 -0.068 0.000 0.287 95 S C 0.319 174.914 174.600 -0.009 0.000 1.281 95 S CA 1.047 59.193 58.200 -0.091 0.000 1.053 95 S CB -1.004 62.115 63.200 -0.134 0.000 1.251 95 S HN 0.697 nan 8.310 nan 0.000 0.659 96 K N 0.888 121.345 120.400 0.096 0.000 2.203 96 K HA 0.396 4.675 4.320 -0.068 0.000 0.251 96 K C -0.100 176.688 176.600 0.313 0.000 0.944 96 K CA -0.880 55.547 56.287 0.234 0.000 0.829 96 K CB 0.824 33.418 32.500 0.156 0.000 1.125 96 K HN 0.228 nan 8.250 nan 0.000 0.430 97 H N 4.481 123.746 119.070 0.325 0.000 2.929 97 H HA 0.027 4.542 4.556 -0.070 0.000 0.317 97 H C -1.808 173.593 175.328 0.121 0.000 1.031 97 H CA -1.286 54.904 56.048 0.237 0.000 1.466 97 H CB 1.076 30.889 29.762 0.085 0.000 1.482 97 H HN 0.340 nan 8.280 nan 0.000 0.561 98 P HA 0.009 nan 4.420 nan 0.000 0.247 98 P C 0.428 177.660 177.300 -0.114 0.000 1.225 98 P CA 0.377 63.430 63.100 -0.078 0.000 0.768 98 P CB -0.169 31.372 31.700 -0.266 0.000 1.020 99 c N -1.345 117.358 118.600 0.171 0.000 3.243 99 c HA 0.279 4.808 4.570 -0.068 0.000 0.286 99 c C 1.053 175.169 174.090 0.043 0.000 1.373 99 c CA 0.037 56.391 56.329 0.041 0.000 1.749 99 c CB -0.970 41.570 42.510 0.050 0.000 2.313 99 c HN 0.150 nan 8.230 nan 0.000 0.644 100 D N 0.901 121.365 120.400 0.105 0.000 2.804 100 D HA 0.236 4.835 4.640 -0.068 0.000 0.308 100 D C 0.005 176.351 176.300 0.077 0.000 1.371 100 D CA 0.032 54.060 54.000 0.046 0.000 0.823 100 D CB -0.055 40.747 40.800 0.004 0.000 1.126 100 D HN 0.103 nan 8.370 nan 0.000 0.467 101 I N 1.472 122.095 120.570 0.089 0.000 2.472 101 I HA 0.255 4.384 4.170 -0.068 0.000 0.290 101 I C 1.165 177.350 176.117 0.112 0.000 1.016 101 I CA -0.204 61.163 61.300 0.112 0.000 1.348 101 I CB 0.908 39.007 38.000 0.165 0.000 1.417 101 I HN 0.078 nan 8.210 nan 0.000 0.521 102 T N 1.016 115.635 114.554 0.108 0.000 2.930 102 T HA 0.411 4.720 4.350 -0.068 0.000 0.290 102 T C 0.804 175.603 174.700 0.165 0.000 1.052 102 T CA -0.741 61.424 62.100 0.108 0.000 1.017 102 T CB 2.086 70.994 68.868 0.066 0.000 1.137 102 T HN 0.568 nan 8.240 nan 0.000 0.511 103 E N 0.351 120.639 120.200 0.148 0.000 2.118 103 E HA -0.181 4.128 4.350 -0.068 0.000 0.195 103 E C 1.682 178.370 176.600 0.146 0.000 0.992 103 E CA 1.290 57.791 56.400 0.169 0.000 0.804 103 E CB -0.091 29.665 29.700 0.092 0.000 0.741 103 E HN 0.685 nan 8.360 nan 0.000 0.458 104 E N 1.149 121.401 120.200 0.087 0.000 2.130 104 E HA -0.191 4.118 4.350 -0.068 0.000 0.196 104 E C 1.632 178.255 176.600 0.039 0.000 0.998 104 E CA 1.091 57.524 56.400 0.055 0.000 0.806 104 E CB -0.190 29.530 29.700 0.034 0.000 0.738 104 E HN 0.223 nan 8.360 nan 0.000 0.459 105 D N -0.640 119.772 120.400 0.020 0.000 2.158 105 D HA -0.179 4.420 4.640 -0.068 0.000 0.197 105 D C 1.218 177.424 176.300 -0.156 0.000 0.995 105 D CA 1.108 55.056 54.000 -0.087 0.000 0.846 105 D CB -0.167 40.545 40.800 -0.148 0.000 0.941 105 D HN 0.385 nan 8.370 nan 0.000 0.456 106 Y N 0.597 120.931 120.300 0.056 0.000 2.466 106 Y HA 0.019 4.546 4.550 -0.039 0.000 0.272 106 Y C 2.231 178.125 175.900 -0.009 0.000 1.169 106 Y CA -0.172 57.946 58.100 0.030 0.000 1.285 106 Y CB 0.360 38.843 38.460 0.037 0.000 1.078 106 Y HN -0.185 nan 8.280 nan 0.000 0.523 107 Q N 0.322 120.188 119.800 0.110 0.000 2.096 107 Q HA -0.144 4.155 4.340 -0.068 0.000 0.204 107 Q C -0.604 175.422 176.000 0.043 0.000 0.982 107 Q CA 1.513 57.353 55.803 0.062 0.000 0.850 107 Q CB -1.800 26.962 28.738 0.040 0.000 0.901 107 Q HN 0.391 nan 8.270 nan 0.000 0.422 108 P HA -0.141 nan 4.420 nan 0.000 0.215 108 P C 1.580 178.899 177.300 0.030 0.000 1.153 108 P CA 0.788 63.900 63.100 0.019 0.000 0.853 108 P CB -0.104 31.593 31.700 -0.004 0.000 0.788 109 L N -1.514 119.736 121.223 0.045 0.000 2.017 109 L HA -0.130 4.169 4.340 -0.068 0.000 0.208 109 L C 2.129 179.016 176.870 0.028 0.000 1.073 109 L CA 2.076 56.940 54.840 0.040 0.000 0.745 109 L CB -1.245 40.840 42.059 0.044 0.000 0.894 109 L HN -0.133 nan 8.230 nan 0.000 0.432 110 M N -0.498 119.120 119.600 0.030 0.000 2.108 110 M HA -0.244 4.195 4.480 -0.068 0.000 0.261 110 M C 2.222 178.533 176.300 0.017 0.000 1.066 110 M CA 1.652 56.953 55.300 0.001 0.000 1.107 110 M CB -1.243 31.355 32.600 -0.004 0.000 1.356 110 M HN 0.284 nan 8.290 nan 0.000 0.406 111 K N 0.184 120.600 120.400 0.028 0.000 2.002 111 K HA -0.091 4.188 4.320 -0.068 0.000 0.209 111 K C 2.110 178.740 176.600 0.051 0.000 1.048 111 K CA 1.147 57.454 56.287 0.034 0.000 0.930 111 K CB -0.325 32.192 32.500 0.030 0.000 0.714 111 K HN 0.298 nan 8.250 nan 0.000 0.438 112 L N -0.169 121.086 121.223 0.053 0.000 2.141 112 L HA -0.097 4.202 4.340 -0.068 0.000 0.209 112 L C 2.181 179.099 176.870 0.080 0.000 1.094 112 L CA 1.165 56.050 54.840 0.074 0.000 0.763 112 L CB -0.460 41.636 42.059 0.062 0.000 0.908 112 L HN 0.339 nan 8.230 nan 0.000 0.437 113 G N -0.970 107.860 108.800 0.049 0.000 3.088 113 G HA2 -0.024 3.895 3.960 -0.068 0.000 0.212 113 G HA3 -0.024 3.895 3.960 -0.068 0.000 0.212 113 G C 0.517 175.446 174.900 0.047 0.000 1.173 113 G CA -0.191 44.927 45.100 0.030 0.000 0.779 113 G HN 0.158 nan 8.290 nan 0.000 0.540 114 T N 0.880 115.478 114.554 0.073 0.000 2.800 114 T HA 0.175 4.484 4.350 -0.068 0.000 0.283 114 T C -0.064 174.699 174.700 0.105 0.000 0.999 114 T CA 0.845 62.990 62.100 0.074 0.000 1.176 114 T CB 0.640 69.547 68.868 0.065 0.000 0.973 114 T HN 0.460 nan 8.240 nan 0.000 0.519 115 Q N 2.385 122.235 119.800 0.083 0.000 2.268 115 Q HA 0.297 4.596 4.340 -0.068 0.000 0.266 115 Q C -1.289 174.751 176.000 0.067 0.000 1.006 115 Q CA -0.616 55.248 55.803 0.101 0.000 0.824 115 Q CB 1.513 30.317 28.738 0.109 0.000 1.306 115 Q HN 0.555 nan 8.270 nan 0.000 0.424 116 T N 3.193 117.776 114.554 0.049 0.000 2.729 116 T HA 0.396 4.705 4.350 -0.068 0.000 0.296 116 T C -0.084 174.586 174.700 -0.050 0.000 0.928 116 T CA -0.415 61.687 62.100 0.004 0.000 1.045 116 T CB 0.466 69.334 68.868 -0.000 0.000 0.902 116 T HN 0.435 nan 8.240 nan 0.000 0.500 117 V N 2.223 122.073 119.914 -0.106 0.000 2.630 117 V HA 0.674 4.753 4.120 -0.068 0.000 0.305 117 V C -2.737 173.198 176.094 -0.264 0.000 1.046 117 V CA -3.077 59.035 62.300 -0.314 0.000 0.934 117 V CB 0.877 32.508 31.823 -0.321 0.000 1.003 117 V HN 0.483 nan 8.190 nan 0.000 0.451 118 P HA 0.158 nan 4.420 nan 0.000 0.261 118 P C 1.027 178.254 177.300 -0.122 0.000 1.203 118 P CA 0.006 63.017 63.100 -0.148 0.000 0.767 118 P CB 0.230 31.880 31.700 -0.083 0.000 0.785 119 c N 1.700 120.245 118.600 -0.092 0.000 2.432 119 c HA -0.077 4.452 4.570 -0.068 0.000 0.282 119 c C 1.668 175.714 174.090 -0.073 0.000 1.388 119 c CA 0.607 56.874 56.329 -0.103 0.000 1.777 119 c CB -1.478 40.982 42.510 -0.083 0.000 1.882 119 c HN 0.553 nan 8.230 nan 0.000 0.520 120 N N 0.808 119.493 118.700 -0.025 0.000 2.398 120 N HA 0.001 4.700 4.740 -0.068 0.000 0.188 120 N C 0.600 176.157 175.510 0.080 0.000 1.122 120 N CA 0.326 53.386 53.050 0.016 0.000 0.866 120 N CB -0.525 37.981 38.487 0.031 0.000 0.970 120 N HN 0.650 nan 8.380 nan 0.000 0.462 121 K N 0.573 121.026 120.400 0.088 0.000 2.896 121 K HA 0.377 4.656 4.320 -0.068 0.000 0.210 121 K C -0.482 176.269 176.600 0.252 0.000 1.116 121 K CA -0.229 56.178 56.287 0.200 0.000 1.050 121 K CB 0.847 33.490 32.500 0.238 0.000 0.812 121 K HN 0.097 nan 8.250 nan 0.000 0.462 122 I N 1.929 122.582 120.570 0.137 0.000 2.353 122 I HA 0.179 4.308 4.170 -0.068 0.000 0.293 122 I C -0.734 175.494 176.117 0.185 0.000 0.992 122 I CA -1.064 60.301 61.300 0.110 0.000 1.268 122 I CB 1.118 38.963 38.000 -0.258 0.000 1.387 122 I HN 0.005 nan 8.210 nan 0.000 0.478 123 L N 8.350 129.770 121.223 0.329 0.000 2.294 123 L HA 0.507 4.806 4.340 -0.068 0.000 0.283 123 L C -0.702 176.379 176.870 0.352 0.000 1.015 123 L CA -0.073 54.924 54.840 0.261 0.000 0.831 123 L CB 0.749 42.993 42.059 0.309 0.000 1.217 123 L HN 0.426 nan 8.230 nan 0.000 0.420 124 L N 4.914 126.239 121.223 0.170 0.000 2.454 124 L HA 0.581 4.880 4.340 -0.068 0.000 0.256 124 L C -0.428 176.472 176.870 0.051 0.000 1.136 124 L CA -0.577 54.330 54.840 0.112 0.000 0.804 124 L CB 1.012 43.102 42.059 0.052 0.000 1.181 124 L HN 0.706 nan 8.230 nan 0.000 0.469 125 W N -0.256 120.979 121.300 -0.109 0.000 3.025 125 W HA 0.628 5.362 4.660 0.123 0.000 0.343 125 W C -1.627 174.781 176.519 -0.183 0.000 1.246 125 W CA -0.889 56.340 57.345 -0.193 0.000 1.178 125 W CB 1.547 30.937 29.460 -0.116 0.000 1.463 125 W HN 0.408 nan 8.180 nan 0.000 0.578 126 S N 1.106 116.918 115.700 0.187 0.000 2.649 126 S HA 0.481 4.910 4.470 -0.068 0.000 0.274 126 S C -0.125 174.625 174.600 0.249 0.000 1.176 126 S CA -0.404 57.869 58.200 0.120 0.000 0.988 126 S CB 0.798 64.010 63.200 0.020 0.000 1.071 126 S HN 0.638 nan 8.310 nan 0.000 0.478 127 R N 1.361 122.054 120.500 0.321 0.000 3.951 127 R HA -0.174 4.124 4.340 -0.068 0.000 0.352 127 R C -0.182 176.165 176.300 0.078 0.000 1.178 127 R CA 1.326 57.523 56.100 0.161 0.000 0.949 127 R CB -2.133 28.205 30.300 0.063 0.000 1.452 127 R HN 0.612 nan 8.270 nan 0.000 0.540 128 I N -0.647 119.964 120.570 0.068 0.000 2.860 128 I HA 0.159 4.288 4.170 -0.068 0.000 0.331 128 I C 1.235 177.073 176.117 -0.466 0.000 1.447 128 I CA -0.373 60.856 61.300 -0.118 0.000 0.847 128 I CB 0.236 38.213 38.000 -0.037 0.000 1.938 128 I HN 0.145 nan 8.210 nan 0.000 0.564 129 K N 0.504 120.412 120.400 -0.821 0.000 2.032 129 K HA -0.213 4.066 4.320 -0.068 0.000 0.209 129 K C 1.014 177.000 176.600 -1.023 0.000 1.048 129 K CA 2.361 57.682 56.287 -1.610 0.000 0.927 129 K CB 0.113 31.892 32.500 -1.202 0.000 0.712 129 K HN 0.420 nan 8.250 nan 0.000 0.441 130 D N 0.877 120.980 120.400 -0.495 0.000 2.084 130 D HA -0.161 4.438 4.640 -0.068 0.000 0.194 130 D C 1.868 178.073 176.300 -0.159 0.000 0.990 130 D CA 0.919 54.773 54.000 -0.244 0.000 0.826 130 D CB -0.091 40.637 40.800 -0.120 0.000 0.971 130 D HN 0.175 nan 8.370 nan 0.000 0.453 131 L N 0.205 121.349 121.223 -0.131 0.000 2.046 131 L HA -0.171 4.128 4.340 -0.068 0.000 0.208 131 L C 2.162 179.063 176.870 0.053 0.000 1.077 131 L CA 1.344 56.188 54.840 0.007 0.000 0.747 131 L CB -0.276 41.811 42.059 0.045 0.000 0.896 131 L HN 0.023 nan 8.230 nan 0.000 0.432 132 A N -0.647 122.095 122.820 -0.130 0.000 1.892 132 A HA -0.304 3.975 4.320 -0.068 0.000 0.218 132 A C 1.894 179.552 177.584 0.125 0.000 1.188 132 A CA 2.099 54.101 52.037 -0.059 0.000 0.631 132 A CB -1.102 17.644 19.000 -0.423 0.000 0.822 132 A HN 0.686 nan 8.150 nan 0.000 0.447 133 H N -1.394 117.649 119.070 -0.045 0.000 2.363 133 H HA -0.063 4.427 4.556 -0.109 0.000 0.301 133 H C 2.416 177.778 175.328 0.057 0.000 1.074 133 H CA 1.088 57.147 56.048 0.018 0.000 1.354 133 H CB -0.004 29.737 29.762 -0.035 0.000 1.397 133 H HN 0.590 nan 8.280 nan 0.000 0.516 134 Q N 0.214 120.118 119.800 0.173 0.000 2.096 134 Q HA -0.195 4.104 4.340 -0.068 0.000 0.204 134 Q C 1.952 178.026 176.000 0.123 0.000 0.982 134 Q CA 1.721 57.594 55.803 0.116 0.000 0.850 134 Q CB -0.154 28.640 28.738 0.094 0.000 0.901 134 Q HN 0.438 nan 8.270 nan 0.000 0.422 135 F N 1.089 121.082 119.950 0.072 0.000 2.075 135 F HA -0.236 4.245 4.527 -0.077 0.000 0.297 135 F C 2.458 178.301 175.800 0.071 0.000 1.113 135 F CA 1.845 59.891 58.000 0.077 0.000 1.218 135 F CB -0.413 38.723 39.000 0.227 0.000 0.984 135 F HN 0.089 nan 8.300 nan 0.000 0.472 136 T N -2.293 112.293 114.554 0.053 0.000 2.995 136 T HA -0.128 4.180 4.350 -0.068 0.000 0.269 136 T C 1.730 176.349 174.700 -0.136 0.000 1.091 136 T CA 0.760 62.807 62.100 -0.087 0.000 1.128 136 T CB -0.378 68.556 68.868 0.109 0.000 0.891 136 T HN 0.283 nan 8.240 nan 0.000 0.492 137 Q N 0.483 120.243 119.800 -0.067 0.000 2.291 137 Q HA 0.057 4.355 4.340 -0.068 0.000 0.205 137 Q C 2.328 178.251 176.000 -0.130 0.000 0.970 137 Q CA 0.840 56.597 55.803 -0.077 0.000 0.876 137 Q CB -0.209 28.516 28.738 -0.021 0.000 0.935 137 Q HN 0.548 nan 8.270 nan 0.000 0.455 138 V N -0.620 119.180 119.914 -0.190 0.000 2.908 138 V HA -0.015 4.064 4.120 -0.068 0.000 0.240 138 V C 0.878 176.802 176.094 -0.285 0.000 1.117 138 V CA 0.350 62.522 62.300 -0.213 0.000 1.133 138 V CB 0.191 31.892 31.823 -0.204 0.000 0.857 138 V HN 0.132 nan 8.190 nan 0.000 0.478 139 Q N 1.059 120.577 119.800 -0.469 0.000 2.835 139 Q HA 0.199 4.498 4.340 -0.068 0.000 0.235 139 Q C 1.134 176.952 176.000 -0.302 0.000 1.313 139 Q CA 0.157 55.675 55.803 -0.475 0.000 1.053 139 Q CB 0.091 28.259 28.738 -0.951 0.000 1.443 139 Q HN 0.220 nan 8.270 nan 0.000 0.576 140 R N 1.359 121.739 120.500 -0.200 0.000 2.316 140 R HA -0.092 4.207 4.340 -0.068 0.000 0.202 140 R C 0.671 176.908 176.300 -0.105 0.000 1.029 140 R CA 0.877 56.870 56.100 -0.177 0.000 1.018 140 R CB 0.188 30.398 30.300 -0.150 0.000 0.888 140 R HN 0.624 nan 8.270 nan 0.000 0.471 141 D N 0.146 120.534 120.400 -0.020 0.000 2.149 141 D HA -0.097 4.502 4.640 -0.068 0.000 0.198 141 D C 0.342 176.797 176.300 0.258 0.000 0.990 141 D CA 1.117 55.187 54.000 0.116 0.000 0.839 141 D CB 0.283 41.133 40.800 0.083 0.000 0.948 141 D HN 0.035 nan 8.370 nan 0.000 0.460 142 M N -0.536 119.170 119.600 0.176 0.000 2.598 142 M HA 0.384 4.823 4.480 -0.068 0.000 0.317 142 M C -1.109 175.362 176.300 0.285 0.000 1.201 142 M CA -0.616 54.898 55.300 0.357 0.000 0.971 142 M CB 2.202 35.031 32.600 0.382 0.000 1.657 142 M HN -0.207 nan 8.290 nan 0.000 0.470 143 F N 0.156 120.293 119.950 0.312 0.000 2.539 143 F HA 0.389 4.864 4.527 -0.086 0.000 0.318 143 F C 0.545 176.667 175.800 0.536 0.000 1.135 143 F CA -0.773 57.459 58.000 0.388 0.000 0.915 143 F CB 2.025 41.277 39.000 0.420 0.000 1.176 143 F HN 0.521 nan 8.300 nan 0.000 0.440 144 T N 0.011 114.923 114.554 0.597 0.000 2.862 144 T HA 0.238 4.547 4.350 -0.068 0.000 0.276 144 T C 0.918 175.756 174.700 0.230 0.000 0.974 144 T CA -0.749 61.718 62.100 0.612 0.000 0.966 144 T CB 1.159 70.437 68.868 0.684 0.000 1.072 144 T HN 0.550 nan 8.240 nan 0.000 0.538 145 L N 0.499 121.577 121.223 -0.242 0.000 2.127 145 L HA 0.028 4.327 4.340 -0.068 0.000 0.211 145 L C 2.034 178.860 176.870 -0.074 0.000 1.089 145 L CA 1.867 56.228 54.840 -0.799 0.000 0.757 145 L CB -1.212 40.562 42.059 -0.474 0.000 0.899 145 L HN 0.761 nan 8.230 nan 0.000 0.434 146 E N -0.477 119.868 120.200 0.241 0.000 2.511 146 E HA -0.052 4.257 4.350 -0.068 0.000 0.196 146 E C 1.123 177.843 176.600 0.201 0.000 1.066 146 E CA 0.520 57.080 56.400 0.266 0.000 0.871 146 E CB -0.188 29.660 29.700 0.246 0.000 0.863 146 E HN 0.536 nan 8.360 nan 0.000 0.520 147 D N 0.126 120.643 120.400 0.195 0.000 2.349 147 D HA -0.011 4.588 4.640 -0.068 0.000 0.214 147 D C 0.515 177.005 176.300 0.316 0.000 1.063 147 D CA 0.392 54.520 54.000 0.213 0.000 0.847 147 D CB 0.337 41.192 40.800 0.092 0.000 0.933 147 D HN 0.214 nan 8.370 nan 0.000 0.513 148 T N -1.402 113.274 114.554 0.204 0.000 2.902 148 T HA 0.186 4.495 4.350 -0.068 0.000 0.280 148 T C 1.354 175.839 174.700 -0.359 0.000 0.992 148 T CA -0.782 61.363 62.100 0.076 0.000 1.015 148 T CB 1.990 70.889 68.868 0.052 0.000 1.044 148 T HN -0.189 nan 8.240 nan 0.000 0.520 149 L N 1.372 122.162 121.223 -0.721 0.000 1.990 149 L HA -0.020 4.278 4.340 -0.068 0.000 0.213 149 L C 2.317 178.977 176.870 -0.350 0.000 1.072 149 L CA 1.717 55.938 54.840 -1.031 0.000 0.755 149 L CB -1.169 40.532 42.059 -0.596 0.000 0.889 149 L HN 0.830 nan 8.230 nan 0.000 0.432 150 L N -0.936 120.195 121.223 -0.154 0.000 2.056 150 L HA -0.089 4.210 4.340 -0.068 0.000 0.207 150 L C 2.546 179.495 176.870 0.131 0.000 1.078 150 L CA 1.217 56.061 54.840 0.006 0.000 0.749 150 L CB -1.426 40.622 42.059 -0.019 0.000 0.901 150 L HN 0.474 nan 8.230 nan 0.000 0.433 151 G N -1.134 107.727 108.800 0.101 0.000 2.422 151 G HA2 -0.332 3.587 3.960 -0.068 0.000 0.218 151 G HA3 -0.332 3.587 3.960 -0.068 0.000 0.218 151 G C 1.528 176.635 174.900 0.345 0.000 1.146 151 G CA 0.591 45.870 45.100 0.299 0.000 0.769 151 G HN 0.366 nan 8.290 nan 0.000 0.547 152 Y N 0.959 121.287 120.300 0.048 0.000 2.242 152 Y HA 0.038 4.540 4.550 -0.080 0.000 0.291 152 Y C 2.546 178.482 175.900 0.060 0.000 1.137 152 Y CA 1.036 59.162 58.100 0.045 0.000 1.181 152 Y CB -0.048 38.392 38.460 -0.034 0.000 0.989 152 Y HN 0.089 nan 8.280 nan 0.000 0.527 153 L N -0.537 120.736 121.223 0.083 0.000 2.083 153 L HA -0.208 4.091 4.340 -0.068 0.000 0.209 153 L C 2.487 179.334 176.870 -0.037 0.000 1.083 153 L CA 1.392 56.231 54.840 -0.001 0.000 0.752 153 L CB -0.668 41.435 42.059 0.073 0.000 0.899 153 L HN 0.356 nan 8.230 nan 0.000 0.433 154 A N -1.836 121.015 122.820 0.052 0.000 2.197 154 A HA -0.013 4.266 4.320 -0.068 0.000 0.210 154 A C 0.578 178.479 177.584 0.528 0.000 1.180 154 A CA -0.230 51.873 52.037 0.111 0.000 0.846 154 A CB -0.141 18.613 19.000 -0.409 0.000 0.884 154 A HN 0.237 nan 8.150 nan 0.000 0.487 155 D N 1.398 122.101 120.400 0.505 0.000 2.531 155 D HA 0.110 4.709 4.640 -0.068 0.000 0.239 155 D C -0.036 176.457 176.300 0.322 0.000 1.144 155 D CA 1.065 55.366 54.000 0.500 0.000 0.869 155 D CB 0.117 41.096 40.800 0.298 0.000 1.160 155 D HN 0.270 nan 8.370 nan 0.000 0.484 156 D N 1.209 121.797 120.400 0.314 0.000 3.046 156 D HA -0.207 4.392 4.640 -0.068 0.000 0.210 156 D C -0.118 176.335 176.300 0.254 0.000 1.124 156 D CA 0.679 54.809 54.000 0.216 0.000 0.986 156 D CB -1.176 39.705 40.800 0.135 0.000 1.118 156 D HN 0.391 nan 8.370 nan 0.000 0.416 157 L N 0.081 121.542 121.223 0.397 0.000 2.352 157 L HA 0.530 4.829 4.340 -0.068 0.000 0.269 157 L C 0.788 177.920 176.870 0.437 0.000 1.034 157 L CA -0.300 54.805 54.840 0.442 0.000 0.806 157 L CB 1.826 44.238 42.059 0.588 0.000 1.244 157 L HN -0.238 nan 8.230 nan 0.000 0.447 158 T N 0.283 114.979 114.554 0.237 0.000 2.863 158 T HA 0.644 4.953 4.350 -0.068 0.000 0.285 158 T C -1.326 173.251 174.700 -0.205 0.000 1.009 158 T CA -0.442 61.619 62.100 -0.064 0.000 0.989 158 T CB 1.356 70.171 68.868 -0.088 0.000 1.004 158 T HN 0.640 nan 8.240 nan 0.000 0.455 159 W N 0.981 121.911 121.300 -0.617 0.000 3.296 159 W HA 0.676 5.277 4.660 -0.099 0.000 0.314 159 W C -1.301 174.788 176.519 -0.716 0.000 1.238 159 W CA -1.260 55.493 57.345 -0.985 0.000 1.193 159 W CB 0.188 28.540 29.460 -1.847 0.000 1.383 159 W HN 0.996 nan 8.180 nan 0.000 0.545 160 c N 1.024 119.364 118.600 -0.433 0.000 3.292 160 c HA 1.006 5.535 4.570 -0.068 0.000 0.338 160 c C 0.286 174.469 174.090 0.154 0.000 1.323 160 c CA 0.001 56.204 56.329 -0.211 0.000 1.232 160 c CB 1.404 43.770 42.510 -0.240 0.000 1.517 160 c HN 1.532 nan 8.230 nan 0.000 0.470 161 G N -0.066 108.930 108.800 0.326 0.000 3.107 161 G HA2 0.819 4.738 3.960 -0.068 0.000 0.232 161 G HA3 0.819 4.738 3.960 -0.068 0.000 0.232 161 G C -1.357 173.640 174.900 0.162 0.000 1.339 161 G CA -0.574 44.686 45.100 0.268 0.000 1.033 161 G HN 0.958 nan 8.290 nan 0.000 0.567 162 E N -1.133 119.142 120.200 0.125 0.000 2.317 162 E HA 0.328 4.637 4.350 -0.068 0.000 0.270 162 E C -0.069 176.605 176.600 0.124 0.000 0.885 162 E CA -0.851 55.621 56.400 0.119 0.000 0.760 162 E CB 2.714 32.471 29.700 0.095 0.000 1.227 162 E HN 0.268 nan 8.360 nan 0.000 0.434 163 F N 2.785 122.744 119.950 0.015 0.000 2.102 163 F HA -0.151 4.334 4.527 -0.070 0.000 0.298 163 F C 1.446 177.278 175.800 0.053 0.000 1.105 163 F CA 2.099 60.138 58.000 0.065 0.000 1.239 163 F CB 0.087 39.179 39.000 0.153 0.000 0.991 163 F HN 0.518 nan 8.300 nan 0.000 0.474 164 D N -1.001 119.384 120.400 -0.026 0.000 2.352 164 D HA 0.110 4.709 4.640 -0.068 0.000 0.232 164 D C 0.667 176.889 176.300 -0.131 0.000 1.055 164 D CA 0.482 54.401 54.000 -0.135 0.000 0.891 164 D CB -0.183 40.649 40.800 0.053 0.000 0.897 164 D HN 0.195 nan 8.370 nan 0.000 0.529 165 T N -1.597 112.888 114.554 -0.116 0.000 2.739 165 T HA 0.401 4.710 4.350 -0.068 0.000 0.303 165 T C -0.406 174.251 174.700 -0.071 0.000 1.389 165 T CA -0.337 61.720 62.100 -0.071 0.000 1.001 165 T CB 1.287 70.146 68.868 -0.015 0.000 1.436 165 T HN -0.083 nan 8.240 nan 0.000 0.500 166 S N 0.489 116.158 115.700 -0.051 0.000 2.575 166 S HA 0.408 4.837 4.470 -0.068 0.000 0.237 166 S C 0.265 174.854 174.600 -0.019 0.000 0.975 166 S CA -0.511 57.655 58.200 -0.057 0.000 0.960 166 S CB -0.233 62.928 63.200 -0.065 0.000 0.822 166 S HN 0.499 nan 8.310 nan 0.000 0.472 167 K N 1.096 121.507 120.400 0.019 0.000 2.087 167 K HA 0.475 4.754 4.320 -0.068 0.000 0.255 167 K C -0.409 176.240 176.600 0.081 0.000 0.988 167 K CA -0.619 55.710 56.287 0.070 0.000 0.915 167 K CB 1.065 33.621 32.500 0.094 0.000 1.043 167 K HN 0.250 nan 8.250 nan 0.000 0.457 168 I N 2.138 122.775 120.570 0.110 0.000 2.474 168 I HA -0.028 4.101 4.170 -0.068 0.000 0.287 168 I C 0.455 176.506 176.117 -0.110 0.000 1.048 168 I CA -0.348 60.968 61.300 0.026 0.000 1.383 168 I CB 0.522 38.499 38.000 -0.038 0.000 1.412 168 I HN 0.451 nan 8.210 nan 0.000 0.531 169 N N 6.044 124.681 118.700 -0.105 0.000 2.469 169 N HA 0.105 4.803 4.740 -0.068 0.000 0.239 169 N C -0.109 175.316 175.510 -0.143 0.000 1.053 169 N CA 0.083 53.113 53.050 -0.034 0.000 0.937 169 N CB 0.378 38.909 38.487 0.075 0.000 1.163 169 N HN 0.379 nan 8.380 nan 0.000 0.509 170 Y N 1.146 121.504 120.300 0.095 0.000 2.482 170 Y HA 0.114 4.624 4.550 -0.068 0.000 0.270 170 Y C 1.923 177.863 175.900 0.067 0.000 1.152 170 Y CA 0.036 58.183 58.100 0.077 0.000 1.292 170 Y CB 0.540 39.048 38.460 0.079 0.000 1.070 170 Y HN 0.485 nan 8.280 nan 0.000 0.528 171 Q N 0.370 120.281 119.800 0.186 0.000 2.061 171 Q HA 0.059 4.358 4.340 -0.068 0.000 0.195 171 Q C 0.712 176.784 176.000 0.119 0.000 0.967 171 Q CA 1.200 57.084 55.803 0.134 0.000 0.829 171 Q CB -0.044 28.755 28.738 0.102 0.000 0.900 171 Q HN 0.391 nan 8.270 nan 0.000 0.450 172 S N -1.361 114.424 115.700 0.142 0.000 2.547 172 S HA 0.578 5.007 4.470 -0.068 0.000 0.270 172 S C -1.008 173.748 174.600 0.259 0.000 1.150 172 S CA -1.010 57.299 58.200 0.183 0.000 0.850 172 S CB 1.590 64.910 63.200 0.200 0.000 1.118 172 S HN 0.238 nan 8.310 nan 0.000 0.461 173 c N 1.709 120.400 118.600 0.152 0.000 2.898 173 c HA 0.759 5.287 4.570 -0.068 0.000 0.304 173 c C -2.734 171.247 174.090 -0.181 0.000 1.237 173 c CA -1.359 54.923 56.329 -0.078 0.000 1.529 173 c CB 1.671 44.062 42.510 -0.198 0.000 2.021 173 c HN 0.764 nan 8.230 nan 0.000 0.474 174 P HA 0.087 nan 4.420 nan 0.000 0.264 174 P C -0.921 176.265 177.300 -0.190 0.000 1.193 174 P CA 0.516 63.302 63.100 -0.523 0.000 0.763 174 P CB 0.321 31.528 31.700 -0.822 0.000 0.810 175 D N 2.002 122.377 120.400 -0.041 0.000 2.308 175 D HA 0.044 4.643 4.640 -0.068 0.000 0.251 175 D C 0.783 177.115 176.300 0.053 0.000 1.127 175 D CA -0.353 53.665 54.000 0.029 0.000 0.876 175 D CB 0.361 41.203 40.800 0.071 0.000 1.176 175 D HN 0.353 nan 8.370 nan 0.000 0.446 176 W N 4.581 125.834 121.300 -0.078 0.000 2.313 176 W HA -0.203 4.432 4.660 -0.042 0.000 0.293 176 W C 1.703 178.197 176.519 -0.041 0.000 1.216 176 W CA 1.250 58.556 57.345 -0.065 0.000 1.223 176 W CB 0.166 29.597 29.460 -0.049 0.000 1.138 176 W HN 0.452 nan 8.180 nan 0.000 0.535 177 R N -0.475 120.105 120.500 0.134 0.000 2.084 177 R HA 0.046 4.345 4.340 -0.068 0.000 0.209 177 R C 2.128 178.402 176.300 -0.044 0.000 1.173 177 R CA 0.827 56.934 56.100 0.011 0.000 1.053 177 R CB -0.201 30.227 30.300 0.212 0.000 0.948 177 R HN 0.041 nan 8.270 nan 0.000 0.460 178 K N 0.165 120.581 120.400 0.026 0.000 2.432 178 K HA -0.024 4.255 4.320 -0.068 0.000 0.196 178 K C 0.447 177.072 176.600 0.041 0.000 1.038 178 K CA 0.859 57.165 56.287 0.032 0.000 0.986 178 K CB 0.275 32.811 32.500 0.061 0.000 0.782 178 K HN 0.226 nan 8.250 nan 0.000 0.485 179 D N -0.661 119.747 120.400 0.013 0.000 3.203 179 D HA 0.090 4.689 4.640 -0.068 0.000 0.249 179 D C 0.585 176.846 176.300 -0.066 0.000 1.522 179 D CA 0.551 54.578 54.000 0.044 0.000 1.248 179 D CB 0.503 41.359 40.800 0.092 0.000 1.126 179 D HN 0.260 nan 8.370 nan 0.000 0.326 180 c N -0.135 118.358 118.600 -0.177 0.000 3.302 180 c HA 0.548 5.077 4.570 -0.068 0.000 0.347 180 c C 1.361 175.275 174.090 -0.292 0.000 1.218 180 c CA -0.210 55.983 56.329 -0.228 0.000 1.234 180 c CB 1.045 43.450 42.510 -0.175 0.000 1.551 180 c HN 0.320 nan 8.230 nan 0.000 0.501 181 S N 0.417 115.912 115.700 -0.341 0.000 2.439 181 S HA 0.003 4.432 4.470 -0.068 0.000 0.224 181 S C 0.529 175.106 174.600 -0.039 0.000 1.029 181 S CA 0.650 58.644 58.200 -0.343 0.000 0.946 181 S CB -0.452 62.483 63.200 -0.441 0.000 0.797 181 S HN 0.838 nan 8.310 nan 0.000 0.504 182 N N 4.150 122.818 118.700 -0.053 0.000 3.091 182 N HA 0.137 4.836 4.740 -0.068 0.000 0.301 182 N C -0.505 175.009 175.510 0.007 0.000 1.325 182 N CA -0.043 53.016 53.050 0.016 0.000 1.143 182 N CB -0.330 38.163 38.487 0.010 0.000 1.450 182 N HN 0.721 nan 8.380 nan 0.000 0.542 183 N N -0.508 118.184 118.700 -0.013 0.000 2.482 183 N HA 0.303 5.002 4.740 -0.068 0.000 0.279 183 N C -2.232 173.265 175.510 -0.020 0.000 1.182 183 N CA -1.377 51.620 53.050 -0.088 0.000 0.969 183 N CB 1.620 39.986 38.487 -0.203 0.000 1.201 183 N HN -0.235 nan 8.380 nan 0.000 0.523 184 P HA -0.122 nan 4.420 nan 0.000 0.216 184 P C 1.597 178.838 177.300 -0.097 0.000 1.150 184 P CA 0.846 63.976 63.100 0.050 0.000 0.843 184 P CB 0.244 31.830 31.700 -0.191 0.000 0.787 185 V N -0.558 119.012 119.914 -0.572 0.000 2.323 185 V HA -0.173 3.906 4.120 -0.068 0.000 0.244 185 V C 2.363 178.466 176.094 0.015 0.000 1.041 185 V CA 2.269 64.189 62.300 -0.633 0.000 1.025 185 V CB -1.372 30.008 31.823 -0.739 0.000 0.656 185 V HN 0.131 nan 8.190 nan 0.000 0.451 186 S N -0.004 115.740 115.700 0.073 0.000 2.382 186 S HA -0.151 4.278 4.470 -0.068 0.000 0.228 186 S C 2.002 176.719 174.600 0.196 0.000 1.027 186 S CA 1.415 59.736 58.200 0.202 0.000 0.991 186 S CB -0.183 63.211 63.200 0.323 0.000 0.823 186 S HN 0.367 nan 8.310 nan 0.000 0.469 187 V N 1.360 121.382 119.914 0.180 0.000 2.358 187 V HA -0.138 3.941 4.120 -0.068 0.000 0.246 187 V C 1.843 177.957 176.094 0.034 0.000 1.047 187 V CA 1.711 64.119 62.300 0.180 0.000 1.035 187 V CB -0.740 31.252 31.823 0.282 0.000 0.658 187 V HN 0.508 nan 8.190 nan 0.000 0.452 188 F N -0.061 119.726 119.950 -0.272 0.000 2.069 188 F HA -0.225 4.253 4.527 -0.083 0.000 0.298 188 F C 2.088 177.632 175.800 -0.427 0.000 1.113 188 F CA 1.890 59.436 58.000 -0.757 0.000 1.214 188 F CB -0.436 38.126 39.000 -0.730 0.000 0.978 188 F HN 0.143 nan 8.300 nan 0.000 0.474 189 W N 1.014 122.333 121.300 0.033 0.000 2.358 189 W HA -0.147 4.416 4.660 -0.162 0.000 0.303 189 W C 2.687 179.108 176.519 -0.163 0.000 1.208 189 W CA 1.439 58.745 57.345 -0.065 0.000 1.274 189 W CB -0.457 29.041 29.460 0.063 0.000 1.138 189 W HN -0.036 nan 8.180 nan 0.000 0.515 190 K N -0.081 120.383 120.400 0.106 0.000 2.063 190 K HA -0.181 4.098 4.320 -0.068 0.000 0.208 190 K C 1.778 178.355 176.600 -0.038 0.000 1.048 190 K CA 2.086 58.397 56.287 0.039 0.000 0.928 190 K CB -0.396 32.142 32.500 0.063 0.000 0.713 190 K HN 0.019 nan 8.250 nan 0.000 0.442 191 T N 1.017 115.492 114.554 -0.131 0.000 2.701 191 T HA -0.125 4.184 4.350 -0.068 0.000 0.263 191 T C 1.894 176.465 174.700 -0.215 0.000 1.040 191 T CA 1.741 63.743 62.100 -0.165 0.000 1.147 191 T CB -0.343 68.399 68.868 -0.210 0.000 0.865 191 T HN 0.299 nan 8.240 nan 0.000 0.426 192 V N 0.267 119.929 119.914 -0.419 0.000 2.548 192 V HA -0.062 4.017 4.120 -0.068 0.000 0.249 192 V C 2.362 178.402 176.094 -0.090 0.000 1.055 192 V CA 1.686 63.771 62.300 -0.359 0.000 1.065 192 V CB -1.105 30.298 31.823 -0.699 0.000 0.681 192 V HN 0.312 nan 8.190 nan 0.000 0.462 193 S N 0.203 115.891 115.700 -0.019 0.000 2.368 193 S HA -0.126 4.303 4.470 -0.068 0.000 0.224 193 S C 2.060 176.720 174.600 0.100 0.000 1.029 193 S CA 1.839 60.095 58.200 0.092 0.000 0.988 193 S CB -0.480 62.766 63.200 0.076 0.000 0.838 193 S HN 0.701 nan 8.310 nan 0.000 0.462 194 R N 1.669 122.193 120.500 0.038 0.000 2.070 194 R HA -0.147 4.152 4.340 -0.068 0.000 0.233 194 R C 2.563 178.892 176.300 0.047 0.000 1.137 194 R CA 1.772 57.892 56.100 0.033 0.000 0.945 194 R CB -0.264 30.042 30.300 0.009 0.000 0.845 194 R HN 0.475 nan 8.270 nan 0.000 0.430 195 R N -0.847 119.676 120.500 0.038 0.000 2.120 195 R HA -0.152 4.147 4.340 -0.068 0.000 0.234 195 R C 2.070 178.441 176.300 0.118 0.000 1.123 195 R CA 1.601 57.730 56.100 0.047 0.000 0.975 195 R CB -0.787 29.520 30.300 0.011 0.000 0.866 195 R HN 0.233 nan 8.270 nan 0.000 0.446 196 F N 1.839 121.780 119.950 -0.015 0.000 2.146 196 F HA 0.073 4.608 4.527 0.013 0.000 0.298 196 F C 2.429 178.241 175.800 0.019 0.000 1.096 196 F CA 1.064 59.073 58.000 0.016 0.000 1.275 196 F CB -0.514 38.515 39.000 0.049 0.000 1.008 196 F HN 0.169 nan 8.300 nan 0.000 0.480 197 A N -0.138 122.729 122.820 0.079 0.000 1.930 197 A HA -0.186 4.093 4.320 -0.068 0.000 0.217 197 A C 2.110 179.657 177.584 -0.061 0.000 1.175 197 A CA 1.743 53.765 52.037 -0.024 0.000 0.627 197 A CB -0.829 18.186 19.000 0.025 0.000 0.815 197 A HN 0.508 nan 8.150 nan 0.000 0.443 198 E N -0.299 119.885 120.200 -0.027 0.000 2.204 198 E HA -0.072 4.237 4.350 -0.068 0.000 0.195 198 E C 2.078 178.645 176.600 -0.056 0.000 0.990 198 E CA 0.779 57.160 56.400 -0.033 0.000 0.821 198 E CB -0.222 29.472 29.700 -0.011 0.000 0.750 198 E HN 0.636 nan 8.360 nan 0.000 0.477 199 A N 1.262 124.034 122.820 -0.080 0.000 2.066 199 A HA 0.188 4.467 4.320 -0.068 0.000 0.218 199 A C 1.324 178.819 177.584 -0.148 0.000 1.157 199 A CA 0.620 52.594 52.037 -0.103 0.000 0.670 199 A CB -0.089 18.850 19.000 -0.102 0.000 0.804 199 A HN 0.224 nan 8.150 nan 0.000 0.453 200 A N -0.764 121.946 122.820 -0.184 0.000 2.351 200 A HA 0.513 4.792 4.320 -0.068 0.000 0.257 200 A C 0.384 177.900 177.584 -0.113 0.000 1.087 200 A CA 0.231 52.158 52.037 -0.185 0.000 0.798 200 A CB -0.292 18.585 19.000 -0.205 0.000 1.033 200 A HN 1.447 nan 8.150 nan 0.000 0.488 201 c N -0.021 118.522 118.600 -0.095 0.000 3.318 201 c HA 0.837 5.366 4.570 -0.068 0.000 0.322 201 c C -0.070 173.985 174.090 -0.058 0.000 1.398 201 c CA -0.075 56.214 56.329 -0.066 0.000 1.339 201 c CB 0.689 43.167 42.510 -0.052 0.000 1.668 201 c HN 1.084 nan 8.230 nan 0.000 0.462 202 D N 0.263 120.635 120.400 -0.046 0.000 3.955 202 D HA -0.206 4.393 4.640 -0.068 0.000 0.142 202 D C -0.211 176.048 176.300 -0.068 0.000 0.877 202 D CA 1.664 55.641 54.000 -0.039 0.000 1.100 202 D CB -1.414 39.377 40.800 -0.015 0.000 0.533 202 D HN 1.016 nan 8.370 nan 0.000 0.546 203 V N 1.204 121.074 119.914 -0.074 0.000 2.383 203 V HA 0.474 4.553 4.120 -0.068 0.000 0.275 203 V C 0.342 176.287 176.094 -0.250 0.000 1.036 203 V CA -0.591 61.601 62.300 -0.181 0.000 0.889 203 V CB 1.480 33.199 31.823 -0.174 0.000 0.985 203 V HN 0.316 nan 8.190 nan 0.000 0.459 204 V N 5.139 124.868 119.914 -0.309 0.000 2.435 204 V HA 0.454 4.533 4.120 -0.068 0.000 0.290 204 V C -0.435 175.399 176.094 -0.433 0.000 1.030 204 V CA -0.671 61.482 62.300 -0.245 0.000 0.881 204 V CB 1.481 33.222 31.823 -0.137 0.000 0.983 204 V HN 0.921 nan 8.190 nan 0.000 0.445 205 H N 2.094 121.013 119.070 -0.252 0.000 2.499 205 H HA 0.762 5.274 4.556 -0.074 0.000 0.340 205 H C -0.564 174.491 175.328 -0.455 0.000 1.148 205 H CA -0.537 55.197 56.048 -0.523 0.000 1.215 205 H CB 2.064 31.276 29.762 -0.917 0.000 1.529 205 H HN 0.468 nan 8.280 nan 0.000 0.510 206 V N 3.932 123.586 119.914 -0.433 0.000 2.623 206 V HA 0.292 4.371 4.120 -0.068 0.000 0.304 206 V C -0.866 175.019 176.094 -0.348 0.000 1.054 206 V CA -0.738 61.327 62.300 -0.392 0.000 0.882 206 V CB 1.482 32.946 31.823 -0.599 0.000 1.002 206 V HN 0.786 nan 8.190 nan 0.000 0.424 207 M N 7.065 126.550 119.600 -0.192 0.000 2.146 207 M HA 0.576 5.015 4.480 -0.068 0.000 0.357 207 M C -1.488 174.787 176.300 -0.042 0.000 1.261 207 M CA -0.150 55.120 55.300 -0.050 0.000 1.106 207 M CB 0.757 33.382 32.600 0.042 0.000 1.612 207 M HN 0.611 nan 8.290 nan 0.000 0.470 208 L N 2.989 124.199 121.223 -0.022 0.000 2.354 208 L HA 0.437 4.736 4.340 -0.068 0.000 0.269 208 L C -0.678 176.194 176.870 0.003 0.000 1.005 208 L CA -1.047 53.789 54.840 -0.006 0.000 0.819 208 L CB 1.972 44.041 42.059 0.016 0.000 1.311 208 L HN 0.536 nan 8.230 nan 0.000 0.423 209 D N 1.241 121.647 120.400 0.009 0.000 2.393 209 D HA 0.159 4.758 4.640 -0.068 0.000 0.232 209 D C 1.070 177.350 176.300 -0.034 0.000 1.192 209 D CA -0.109 53.885 54.000 -0.011 0.000 0.882 209 D CB 1.699 42.499 40.800 -0.001 0.000 1.038 209 D HN 0.653 nan 8.370 nan 0.000 0.499 210 G N 2.190 110.943 108.800 -0.078 0.000 2.708 210 G HA2 -0.152 3.767 3.960 -0.068 0.000 0.210 210 G HA3 -0.152 3.767 3.960 -0.068 0.000 0.210 210 G C 1.095 175.913 174.900 -0.136 0.000 1.141 210 G CA 0.665 45.674 45.100 -0.152 0.000 0.788 210 G HN 0.485 nan 8.290 nan 0.000 0.531 211 S N -0.841 114.813 115.700 -0.077 0.000 2.557 211 S HA 0.267 4.695 4.470 -0.068 0.000 0.223 211 S C 1.837 176.419 174.600 -0.031 0.000 0.969 211 S CA -0.517 57.653 58.200 -0.050 0.000 0.927 211 S CB 0.241 63.423 63.200 -0.029 0.000 0.806 211 S HN 0.160 nan 8.310 nan 0.000 0.489 212 R N 1.690 122.173 120.500 -0.028 0.000 2.173 212 R HA 0.110 4.409 4.340 -0.068 0.000 0.208 212 R C 1.749 178.039 176.300 -0.016 0.000 1.035 212 R CA 1.105 57.194 56.100 -0.018 0.000 1.004 212 R CB -0.723 29.569 30.300 -0.014 0.000 0.917 212 R HN 0.811 nan 8.270 nan 0.000 0.462 213 S N -0.931 114.760 115.700 -0.016 0.000 2.261 213 S HA -0.213 4.216 4.470 -0.068 0.000 0.247 213 S C 0.187 174.783 174.600 -0.007 0.000 1.195 213 S CA 1.416 59.609 58.200 -0.010 0.000 1.464 213 S CB -1.276 61.919 63.200 -0.008 0.000 1.835 213 S HN 0.416 nan 8.310 nan 0.000 0.598 214 K N 0.967 121.358 120.400 -0.014 0.000 2.562 214 K HA 0.581 4.860 4.320 -0.068 0.000 0.206 214 K C 0.939 177.537 176.600 -0.002 0.000 1.033 214 K CA -0.071 56.205 56.287 -0.018 0.000 1.029 214 K CB 0.428 32.894 32.500 -0.057 0.000 1.393 214 K HN 0.400 nan 8.250 nan 0.000 0.539 215 I N 0.997 121.587 120.570 0.035 0.000 2.127 215 I HA -0.212 3.917 4.170 -0.068 0.000 0.241 215 I C 0.866 177.068 176.117 0.142 0.000 1.075 215 I CA 1.312 62.648 61.300 0.060 0.000 1.334 215 I CB 0.012 38.044 38.000 0.053 0.000 1.040 215 I HN 0.355 nan 8.210 nan 0.000 0.405 216 F N 2.153 122.126 119.950 0.039 0.000 2.405 216 F HA 0.335 4.816 4.527 -0.077 0.000 0.355 216 F C -0.335 175.498 175.800 0.055 0.000 1.121 216 F CA -1.183 56.865 58.000 0.079 0.000 1.112 216 F CB 0.370 39.418 39.000 0.080 0.000 1.126 216 F HN -0.123 nan 8.300 nan 0.000 0.481 217 D N 5.704 125.690 120.400 -0.691 0.000 2.414 217 D HA 0.213 4.812 4.640 -0.068 0.000 0.232 217 D C 0.662 176.401 176.300 -0.935 0.000 1.070 217 D CA -0.296 53.322 54.000 -0.636 0.000 0.839 217 D CB 1.518 42.146 40.800 -0.287 0.000 1.079 217 D HN 0.662 nan 8.370 nan 0.000 0.521 218 K N 1.599 121.484 120.400 -0.858 0.000 2.211 218 K HA -0.111 4.168 4.320 -0.068 0.000 0.204 218 K C 0.511 176.964 176.600 -0.246 0.000 1.047 218 K CA 1.064 57.061 56.287 -0.483 0.000 0.935 218 K CB 0.343 32.743 32.500 -0.167 0.000 0.728 218 K HN 0.418 nan 8.250 nan 0.000 0.452 219 D N 0.177 120.442 120.400 -0.226 0.000 2.350 219 D HA -0.028 4.571 4.640 -0.068 0.000 0.213 219 D C 0.582 176.766 176.300 -0.194 0.000 1.031 219 D CA 0.267 54.180 54.000 -0.144 0.000 0.861 219 D CB 0.215 40.963 40.800 -0.087 0.000 0.926 219 D HN 0.151 nan 8.370 nan 0.000 0.520 220 S N -0.498 115.076 115.700 -0.211 0.000 2.600 220 S HA 0.094 4.522 4.470 -0.068 0.000 0.265 220 S C 1.524 176.025 174.600 -0.166 0.000 1.325 220 S CA -0.269 57.816 58.200 -0.191 0.000 1.002 220 S CB 1.465 64.593 63.200 -0.120 0.000 0.921 220 S HN -0.058 nan 8.310 nan 0.000 0.554 221 T N 1.121 115.565 114.554 -0.184 0.000 2.720 221 T HA -0.104 4.205 4.350 -0.068 0.000 0.268 221 T C 1.243 175.906 174.700 -0.062 0.000 1.037 221 T CA 1.753 63.766 62.100 -0.145 0.000 1.144 221 T CB -0.683 68.074 68.868 -0.186 0.000 0.864 221 T HN 0.620 nan 8.240 nan 0.000 0.444 222 F N 2.313 122.160 119.950 -0.170 0.000 2.065 222 F HA -0.056 4.411 4.527 -0.100 0.000 0.298 222 F C 2.410 178.227 175.800 0.027 0.000 1.112 222 F CA 1.530 59.480 58.000 -0.083 0.000 1.212 222 F CB -1.000 37.961 39.000 -0.065 0.000 0.975 222 F HN 0.162 nan 8.300 nan 0.000 0.476 223 G N -1.127 107.572 108.800 -0.169 0.000 2.408 223 G HA2 -0.212 3.707 3.960 -0.068 0.000 0.217 223 G HA3 -0.212 3.707 3.960 -0.068 0.000 0.217 223 G C 1.637 176.503 174.900 -0.056 0.000 1.150 223 G CA 1.096 46.089 45.100 -0.177 0.000 0.776 223 G HN 0.550 nan 8.290 nan 0.000 0.542 224 S N -1.080 114.593 115.700 -0.044 0.000 2.483 224 S HA 0.210 4.639 4.470 -0.068 0.000 0.221 224 S C 1.869 176.522 174.600 0.088 0.000 1.030 224 S CA 0.861 59.086 58.200 0.042 0.000 0.925 224 S CB 0.467 63.652 63.200 -0.024 0.000 0.795 224 S HN 0.080 nan 8.310 nan 0.000 0.511 225 V N 1.227 121.152 119.914 0.017 0.000 2.948 225 V HA 0.128 4.207 4.120 -0.068 0.000 0.234 225 V C 2.525 178.614 176.094 -0.010 0.000 1.205 225 V CA 0.678 62.990 62.300 0.021 0.000 1.234 225 V CB -0.492 31.332 31.823 0.003 0.000 1.020 225 V HN 0.335 nan 8.190 nan 0.000 0.491 226 Q N 0.011 119.764 119.800 -0.079 0.000 2.083 226 Q HA -0.107 4.192 4.340 -0.068 0.000 0.198 226 Q C 2.284 178.158 176.000 -0.211 0.000 0.969 226 Q CA 1.544 57.299 55.803 -0.079 0.000 0.838 226 Q CB -0.253 28.515 28.738 0.050 0.000 0.900 226 Q HN 0.458 nan 8.270 nan 0.000 0.436 227 V N 1.162 120.782 119.914 -0.490 0.000 2.380 227 V HA -0.258 3.821 4.120 -0.068 0.000 0.251 227 V C 1.727 177.513 176.094 -0.513 0.000 1.063 227 V CA 1.782 63.721 62.300 -0.600 0.000 1.055 227 V CB -0.590 30.746 31.823 -0.810 0.000 0.657 227 V HN 0.451 nan 8.190 nan 0.000 0.455 228 H N -0.925 118.061 119.070 -0.140 0.000 2.539 228 H HA 0.200 4.713 4.556 -0.072 0.000 0.269 228 H C 1.230 176.520 175.328 -0.064 0.000 0.980 228 H CA 0.296 56.291 56.048 -0.087 0.000 1.152 228 H CB 0.237 29.956 29.762 -0.071 0.000 1.407 228 H HN 0.481 nan 8.280 nan 0.000 0.564 229 N N 0.514 119.210 118.700 -0.008 0.000 2.171 229 N HA 0.085 4.784 4.740 -0.068 0.000 0.212 229 N C 0.037 175.528 175.510 -0.032 0.000 1.184 229 N CA -0.021 53.025 53.050 -0.007 0.000 0.888 229 N CB 1.616 40.107 38.487 0.007 0.000 1.038 229 N HN 0.168 nan 8.380 nan 0.000 0.517 230 L N 2.340 123.528 121.223 -0.059 0.000 2.462 230 L HA 0.050 4.349 4.340 -0.068 0.000 0.272 230 L C 0.548 177.387 176.870 -0.050 0.000 1.166 230 L CA 0.133 54.936 54.840 -0.061 0.000 0.880 230 L CB 0.413 42.427 42.059 -0.075 0.000 1.142 230 L HN -0.145 nan 8.230 nan 0.000 0.473 231 Q N 5.264 125.037 119.800 -0.045 0.000 2.307 231 Q HA 0.149 4.448 4.340 -0.068 0.000 0.259 231 Q C -1.656 174.323 176.000 -0.035 0.000 0.998 231 Q CA -1.753 54.029 55.803 -0.035 0.000 0.923 231 Q CB 1.167 29.886 28.738 -0.032 0.000 1.196 231 Q HN 0.367 nan 8.270 nan 0.000 0.416 232 P HA -0.169 nan 4.420 nan 0.000 0.219 232 P C 0.502 177.787 177.300 -0.024 0.000 1.146 232 P CA 1.176 64.259 63.100 -0.028 0.000 0.808 232 P CB 0.491 32.178 31.700 -0.022 0.000 0.779 233 E N -0.610 119.577 120.200 -0.022 0.000 2.204 233 E HA -0.125 4.184 4.350 -0.068 0.000 0.194 233 E C 1.641 178.227 176.600 -0.022 0.000 0.989 233 E CA 1.206 57.594 56.400 -0.019 0.000 0.824 233 E CB -0.308 29.382 29.700 -0.017 0.000 0.756 233 E HN 0.303 nan 8.360 nan 0.000 0.477 234 K N -0.722 119.661 120.400 -0.028 0.000 2.367 234 K HA 0.198 4.477 4.320 -0.068 0.000 0.198 234 K C -0.198 176.380 176.600 -0.038 0.000 1.132 234 K CA 0.023 56.291 56.287 -0.032 0.000 0.941 234 K CB 1.125 33.602 32.500 -0.038 0.000 1.052 234 K HN -0.156 nan 8.250 nan 0.000 0.507 235 V N 3.031 122.920 119.914 -0.043 0.000 2.408 235 V HA 0.059 4.138 4.120 -0.068 0.000 0.267 235 V C 0.934 177.001 176.094 -0.044 0.000 1.047 235 V CA -0.004 62.265 62.300 -0.051 0.000 0.937 235 V CB 1.293 33.080 31.823 -0.059 0.000 0.999 235 V HN 0.269 nan 8.190 nan 0.000 0.472 236 Q N 2.823 122.594 119.800 -0.047 0.000 2.089 236 Q HA 0.055 4.354 4.340 -0.068 0.000 0.195 236 Q C 0.209 176.182 176.000 -0.045 0.000 0.963 236 Q CA 1.047 56.827 55.803 -0.039 0.000 0.834 236 Q CB 0.705 29.423 28.738 -0.034 0.000 0.906 236 Q HN 0.779 nan 8.270 nan 0.000 0.452 237 T N 0.714 115.224 114.554 -0.072 0.000 2.952 237 T HA 0.402 4.711 4.350 -0.068 0.000 0.305 237 T C -1.465 173.154 174.700 -0.134 0.000 1.064 237 T CA -0.600 61.445 62.100 -0.091 0.000 1.008 237 T CB 1.792 70.590 68.868 -0.116 0.000 1.078 237 T HN 0.122 nan 8.240 nan 0.000 0.459 238 L N 2.878 124.047 121.223 -0.091 0.000 2.272 238 L HA 0.643 4.942 4.340 -0.068 0.000 0.289 238 L C -0.108 176.611 176.870 -0.251 0.000 1.032 238 L CA -0.222 54.554 54.840 -0.106 0.000 0.810 238 L CB 0.952 43.057 42.059 0.077 0.000 1.205 238 L HN 0.730 nan 8.230 nan 0.000 0.422 239 E N 4.395 124.365 120.200 -0.383 0.000 2.145 239 E HA 0.702 5.011 4.350 -0.068 0.000 0.270 239 E C -1.295 175.074 176.600 -0.384 0.000 0.906 239 E CA -0.845 55.297 56.400 -0.431 0.000 0.761 239 E CB 1.488 31.007 29.700 -0.302 0.000 1.116 239 E HN 0.830 nan 8.360 nan 0.000 0.408 240 A N 4.657 127.275 122.820 -0.337 0.000 2.309 240 A HA 0.443 4.721 4.320 -0.068 0.000 0.298 240 A C -1.359 176.252 177.584 0.046 0.000 1.165 240 A CA -0.598 51.351 52.037 -0.147 0.000 0.821 240 A CB 0.427 19.462 19.000 0.058 0.000 1.102 240 A HN 0.607 nan 8.150 nan 0.000 0.500 241 W N 2.673 123.892 121.300 -0.135 0.000 2.318 241 W HA 0.481 5.106 4.660 -0.057 0.000 0.315 241 W C -0.876 175.535 176.519 -0.181 0.000 1.033 241 W CA -1.121 56.104 57.345 -0.199 0.000 1.275 241 W CB 1.152 30.436 29.460 -0.294 0.000 1.250 241 W HN 0.336 nan 8.180 nan 0.000 0.421 242 V N 6.528 126.470 119.914 0.046 0.000 2.348 242 V HA 0.225 4.304 4.120 -0.068 0.000 0.270 242 V C 0.364 176.440 176.094 -0.030 0.000 1.037 242 V CA -0.696 61.601 62.300 -0.004 0.000 0.872 242 V CB 0.628 32.443 31.823 -0.013 0.000 1.002 242 V HN 0.131 nan 8.190 nan 0.000 0.464 243 I N 4.849 125.397 120.570 -0.036 0.000 2.352 243 I HA 0.288 4.417 4.170 -0.068 0.000 0.290 243 I C 0.428 176.550 176.117 0.009 0.000 1.036 243 I CA -0.283 61.002 61.300 -0.026 0.000 1.336 243 I CB 0.207 38.186 38.000 -0.035 0.000 1.407 243 I HN 0.565 nan 8.210 nan 0.000 0.497 244 H N 3.735 122.737 119.070 -0.114 0.000 2.582 244 H HA 0.522 5.037 4.556 -0.069 0.000 0.345 244 H C 0.874 176.193 175.328 -0.014 0.000 1.104 244 H CA -0.227 55.788 56.048 -0.055 0.000 1.390 244 H CB 1.089 30.834 29.762 -0.028 0.000 1.461 244 H HN 0.757 nan 8.280 nan 0.000 0.551 245 G N 1.147 109.994 108.800 0.079 0.000 4.566 245 G HA2 0.524 4.443 3.960 -0.068 0.000 0.276 245 G HA3 0.524 4.443 3.960 -0.068 0.000 0.276 245 G C -0.014 174.914 174.900 0.048 0.000 1.248 245 G CA 0.188 45.320 45.100 0.054 0.000 0.858 245 G HN 0.937 nan 8.290 nan 0.000 0.549 246 G N 0.025 108.867 108.800 0.071 0.000 2.500 246 G HA2 0.472 4.391 3.960 -0.068 0.000 0.299 246 G HA3 0.472 4.391 3.960 -0.068 0.000 0.299 246 G C -1.023 173.915 174.900 0.063 0.000 1.242 246 G CA -1.036 44.097 45.100 0.056 0.000 0.859 246 G HN 0.365 nan 8.290 nan 0.000 0.481 247 R N 0.827 121.358 120.500 0.052 0.000 2.490 247 R HA 0.465 4.764 4.340 -0.068 0.000 0.280 247 R C 0.227 176.559 176.300 0.054 0.000 1.077 247 R CA 0.045 56.172 56.100 0.045 0.000 1.065 247 R CB 0.523 30.843 30.300 0.033 0.000 1.003 247 R HN 0.746 nan 8.270 nan 0.000 0.470 248 E N 0.652 120.878 120.200 0.042 0.000 5.660 248 E HA -0.257 4.052 4.350 -0.068 0.000 0.182 248 E C -0.993 175.635 176.600 0.046 0.000 1.497 248 E CA 1.042 57.462 56.400 0.034 0.000 2.554 248 E CB -0.113 29.602 29.700 0.025 0.000 1.999 248 E HN 0.595 nan 8.360 nan 0.000 0.440 249 D N 0.511 120.925 120.400 0.023 0.000 2.383 249 D HA 0.255 4.854 4.640 -0.068 0.000 0.252 249 D C -0.424 175.918 176.300 0.070 0.000 1.166 249 D CA 0.403 54.407 54.000 0.008 0.000 0.879 249 D CB 1.214 41.992 40.800 -0.036 0.000 1.164 249 D HN 0.204 nan 8.370 nan 0.000 0.462 250 S N 1.139 116.930 115.700 0.151 0.000 2.681 250 S HA 0.502 4.930 4.470 -0.068 0.000 0.299 250 S C 0.169 174.959 174.600 0.316 0.000 1.113 250 S CA -0.869 57.509 58.200 0.296 0.000 1.013 250 S CB 0.826 64.398 63.200 0.620 0.000 1.076 250 S HN 0.248 nan 8.310 nan 0.000 0.534 251 R N 1.431 122.088 120.500 0.262 0.000 2.827 251 R HA 0.121 4.420 4.340 -0.068 0.000 0.269 251 R C -0.221 176.292 176.300 0.355 0.000 1.048 251 R CA -0.179 56.056 56.100 0.226 0.000 1.173 251 R CB 0.168 30.545 30.300 0.128 0.000 1.070 251 R HN 0.465 nan 8.270 nan 0.000 0.498 252 D N 1.494 122.046 120.400 0.253 0.000 2.383 252 D HA -0.001 4.598 4.640 -0.068 0.000 0.245 252 D C 0.469 176.854 176.300 0.140 0.000 1.263 252 D CA 0.202 54.343 54.000 0.235 0.000 0.936 252 D CB 0.350 41.252 40.800 0.171 0.000 1.053 252 D HN 0.418 nan 8.370 nan 0.000 0.507 253 L N 2.654 123.941 121.223 0.108 0.000 2.552 253 L HA -0.050 4.249 4.340 -0.068 0.000 0.227 253 L C 2.096 178.991 176.870 0.042 0.000 1.146 253 L CA 0.037 54.885 54.840 0.013 0.000 0.858 253 L CB -0.043 41.925 42.059 -0.151 0.000 0.969 253 L HN 0.494 nan 8.230 nan 0.000 0.451 254 c N -0.043 118.598 118.600 0.069 0.000 2.472 254 c HA -0.062 4.467 4.570 -0.068 0.000 0.278 254 c C 2.285 176.438 174.090 0.105 0.000 1.447 254 c CA 0.249 56.639 56.329 0.101 0.000 1.773 254 c CB -0.692 41.875 42.510 0.094 0.000 1.793 254 c HN 0.541 nan 8.230 nan 0.000 0.544 255 Q N 0.423 120.272 119.800 0.081 0.000 2.319 255 Q HA 0.133 4.432 4.340 -0.068 0.000 0.202 255 Q C 0.160 176.192 176.000 0.052 0.000 0.896 255 Q CA 0.175 56.019 55.803 0.067 0.000 0.942 255 Q CB -0.412 28.364 28.738 0.063 0.000 1.083 255 Q HN 0.709 nan 8.270 nan 0.000 0.510 256 D N 1.390 121.821 120.400 0.051 0.000 2.472 256 D HA -0.030 4.569 4.640 -0.068 0.000 0.237 256 D C -1.495 174.830 176.300 0.040 0.000 1.141 256 D CA -1.218 52.807 54.000 0.041 0.000 0.875 256 D CB 1.290 42.112 40.800 0.038 0.000 1.192 256 D HN -0.128 nan 8.370 nan 0.000 0.450 257 P HA -0.167 nan 4.420 nan 0.000 0.218 257 P C 1.163 178.490 177.300 0.046 0.000 1.148 257 P CA 1.583 64.702 63.100 0.031 0.000 0.822 257 P CB -0.078 31.638 31.700 0.028 0.000 0.784 258 T N -3.462 111.139 114.554 0.078 0.000 2.951 258 T HA -0.075 4.234 4.350 -0.068 0.000 0.268 258 T C 1.758 176.552 174.700 0.156 0.000 1.073 258 T CA 0.814 63.010 62.100 0.161 0.000 1.134 258 T CB -0.917 68.059 68.868 0.180 0.000 0.884 258 T HN -0.100 nan 8.240 nan 0.000 0.479 259 I N 1.205 121.818 120.570 0.072 0.000 2.353 259 I HA -0.018 4.111 4.170 -0.068 0.000 0.248 259 I C 2.520 178.524 176.117 -0.188 0.000 1.119 259 I CA 1.063 62.351 61.300 -0.020 0.000 1.417 259 I CB -0.822 37.233 38.000 0.091 0.000 1.078 259 I HN 0.227 nan 8.210 nan 0.000 0.421 260 K N 0.875 121.220 120.400 -0.092 0.000 2.057 260 K HA -0.210 4.069 4.320 -0.068 0.000 0.207 260 K C 1.889 178.386 176.600 -0.171 0.000 1.049 260 K CA 1.117 57.331 56.287 -0.122 0.000 0.931 260 K CB -0.450 32.024 32.500 -0.042 0.000 0.714 260 K HN 0.445 nan 8.250 nan 0.000 0.440 261 E N 0.835 120.976 120.200 -0.099 0.000 2.038 261 E HA -0.220 4.089 4.350 -0.068 0.000 0.195 261 E C 2.020 178.461 176.600 -0.265 0.000 1.000 261 E CA 1.150 57.508 56.400 -0.069 0.000 0.803 261 E CB -0.093 29.674 29.700 0.113 0.000 0.750 261 E HN 0.092 nan 8.360 nan 0.000 0.448 262 L N 1.668 122.561 121.223 -0.551 0.000 2.017 262 L HA -0.196 4.103 4.340 -0.068 0.000 0.208 262 L C 2.294 178.636 176.870 -0.881 0.000 1.073 262 L CA 2.409 56.611 54.840 -1.065 0.000 0.745 262 L CB -0.730 40.518 42.059 -1.352 0.000 0.894 262 L HN 0.265 nan 8.230 nan 0.000 0.432 263 E N -1.208 118.378 120.200 -1.023 0.000 2.058 263 E HA -0.269 4.040 4.350 -0.068 0.000 0.194 263 E C 2.250 178.600 176.600 -0.418 0.000 0.997 263 E CA 1.500 57.329 56.400 -0.952 0.000 0.801 263 E CB -0.254 29.019 29.700 -0.711 0.000 0.746 263 E HN 0.582 nan 8.360 nan 0.000 0.450 264 S N -0.100 115.417 115.700 -0.305 0.000 2.356 264 S HA -0.144 4.285 4.470 -0.068 0.000 0.223 264 S C 1.999 176.506 174.600 -0.154 0.000 1.032 264 S CA 1.301 59.399 58.200 -0.170 0.000 1.005 264 S CB -0.315 62.815 63.200 -0.117 0.000 0.867 264 S HN 0.344 nan 8.310 nan 0.000 0.449 265 I N 0.559 121.014 120.570 -0.191 0.000 2.127 265 I HA -0.181 3.948 4.170 -0.068 0.000 0.241 265 I C 2.280 178.296 176.117 -0.169 0.000 1.075 265 I CA 1.270 62.480 61.300 -0.149 0.000 1.334 265 I CB -0.341 37.558 38.000 -0.170 0.000 1.040 265 I HN 0.317 nan 8.210 nan 0.000 0.405 266 I N 0.312 120.739 120.570 -0.237 0.000 2.315 266 I HA -0.246 3.883 4.170 -0.068 0.000 0.248 266 I C 2.571 178.629 176.117 -0.099 0.000 1.117 266 I CA 1.458 62.654 61.300 -0.175 0.000 1.404 266 I CB -0.153 37.754 38.000 -0.155 0.000 1.071 266 I HN 0.081 nan 8.210 nan 0.000 0.419 267 S N 0.417 116.060 115.700 -0.095 0.000 2.368 267 S HA -0.255 4.174 4.470 -0.068 0.000 0.225 267 S C 1.943 176.518 174.600 -0.042 0.000 1.030 267 S CA 1.665 59.835 58.200 -0.049 0.000 0.999 267 S CB -0.396 62.776 63.200 -0.047 0.000 0.844 267 S HN 0.422 nan 8.310 nan 0.000 0.459 268 K N 2.173 122.543 120.400 -0.051 0.000 2.147 268 K HA -0.035 4.244 4.320 -0.068 0.000 0.205 268 K C 1.598 178.182 176.600 -0.027 0.000 1.049 268 K CA 1.262 57.529 56.287 -0.032 0.000 0.936 268 K CB -0.217 32.267 32.500 -0.026 0.000 0.722 268 K HN 0.203 nan 8.250 nan 0.000 0.446 269 R N 0.774 121.250 120.500 -0.039 0.000 2.328 269 R HA 0.118 4.417 4.340 -0.068 0.000 0.206 269 R C -0.272 176.011 176.300 -0.030 0.000 0.990 269 R CA 0.650 56.730 56.100 -0.033 0.000 1.085 269 R CB -0.780 29.488 30.300 -0.053 0.000 0.998 269 R HN 0.437 nan 8.270 nan 0.000 0.484 270 N N 0.395 119.080 118.700 -0.025 0.000 2.754 270 N HA -0.174 4.525 4.740 -0.068 0.000 0.248 270 N C -1.085 174.414 175.510 -0.019 0.000 1.093 270 N CA 0.265 53.303 53.050 -0.019 0.000 0.699 270 N CB -0.852 37.626 38.487 -0.015 0.000 1.016 270 N HN 0.242 nan 8.380 nan 0.000 0.552 271 I N 0.680 121.237 120.570 -0.021 0.000 2.509 271 I HA 0.203 4.332 4.170 -0.068 0.000 0.293 271 I C 0.437 176.560 176.117 0.010 0.000 1.020 271 I CA -0.689 60.602 61.300 -0.016 0.000 1.088 271 I CB 1.778 39.761 38.000 -0.028 0.000 1.267 271 I HN 0.041 nan 8.210 nan 0.000 0.430 272 Q N 3.631 123.439 119.800 0.014 0.000 2.368 272 Q HA 0.396 4.695 4.340 -0.068 0.000 0.237 272 Q C -1.270 174.787 176.000 0.095 0.000 0.987 272 Q CA -0.183 55.644 55.803 0.040 0.000 0.896 272 Q CB 1.599 30.342 28.738 0.009 0.000 1.241 272 Q HN 0.433 nan 8.270 nan 0.000 0.485 273 F N 0.431 120.347 119.950 -0.057 0.000 2.520 273 F HA 0.517 5.000 4.527 -0.074 0.000 0.322 273 F C -0.658 175.118 175.800 -0.039 0.000 1.103 273 F CA -0.424 57.539 58.000 -0.062 0.000 0.926 273 F CB 1.914 40.870 39.000 -0.074 0.000 1.154 273 F HN 0.427 nan 8.300 nan 0.000 0.453 274 S N 4.758 119.914 115.700 -0.906 0.000 2.570 274 S HA 0.796 5.225 4.470 -0.068 0.000 0.286 274 S C -1.681 172.341 174.600 -0.965 0.000 1.099 274 S CA -0.460 57.352 58.200 -0.647 0.000 0.913 274 S CB 1.381 64.395 63.200 -0.309 0.000 1.085 274 S HN 0.957 nan 8.310 nan 0.000 0.480 275 c N 4.159 122.493 118.600 -0.443 0.000 2.782 275 c HA 0.804 5.333 4.570 -0.068 0.000 0.328 275 c C -1.865 172.198 174.090 -0.045 0.000 1.145 275 c CA -0.592 55.594 56.329 -0.238 0.000 1.358 275 c CB 1.161 43.633 42.510 -0.065 0.000 1.841 275 c HN 0.889 nan 8.230 nan 0.000 0.477 276 K N 4.229 124.647 120.400 0.030 0.000 2.427 276 K HA 0.424 4.703 4.320 -0.068 0.000 0.252 276 K C -0.888 175.666 176.600 -0.077 0.000 0.931 276 K CA -0.452 55.827 56.287 -0.013 0.000 0.793 276 K CB 1.789 34.266 32.500 -0.039 0.000 1.211 276 K HN 0.737 nan 8.250 nan 0.000 0.426 277 N N 2.653 121.255 118.700 -0.164 0.000 2.488 277 N HA 0.249 4.948 4.740 -0.068 0.000 0.274 277 N C -0.238 175.000 175.510 -0.453 0.000 1.111 277 N CA -0.018 52.814 53.050 -0.363 0.000 0.974 277 N CB 1.119 39.128 38.487 -0.796 0.000 1.089 277 N HN 0.394 nan 8.380 nan 0.000 0.465 278 I N 3.495 123.816 120.570 -0.415 0.000 2.347 278 I HA 0.102 4.231 4.170 -0.068 0.000 0.283 278 I C 0.425 176.325 176.117 -0.361 0.000 1.058 278 I CA -0.506 60.539 61.300 -0.425 0.000 1.202 278 I CB 0.342 37.983 38.000 -0.598 0.000 1.386 278 I HN 0.489 nan 8.210 nan 0.000 0.475 279 Y N 4.237 124.342 120.300 -0.324 0.000 2.263 279 Y HA 0.045 4.556 4.550 -0.065 0.000 0.292 279 Y C 1.179 176.976 175.900 -0.171 0.000 1.130 279 Y CA 0.991 58.818 58.100 -0.456 0.000 1.179 279 Y CB 0.092 38.312 38.460 -0.399 0.000 0.998 279 Y HN 0.355 nan 8.280 nan 0.000 0.532 280 R N -0.035 120.498 120.500 0.055 0.000 2.415 280 R HA 0.201 4.500 4.340 -0.068 0.000 0.292 280 R C -2.289 174.067 176.300 0.093 0.000 1.295 280 R CA -1.585 54.557 56.100 0.070 0.000 1.137 280 R CB 1.053 31.391 30.300 0.064 0.000 1.135 280 R HN -0.018 nan 8.270 nan 0.000 0.560 281 P HA -0.195 nan 4.420 nan 0.000 0.218 281 P C 0.616 178.029 177.300 0.187 0.000 1.149 281 P CA 1.177 64.372 63.100 0.158 0.000 0.817 281 P CB 0.291 32.055 31.700 0.106 0.000 0.785 282 D N 0.182 120.649 120.400 0.112 0.000 2.097 282 D HA -0.200 4.399 4.640 -0.068 0.000 0.195 282 D C 1.803 178.144 176.300 0.069 0.000 0.989 282 D CA 1.410 55.457 54.000 0.078 0.000 0.827 282 D CB -0.988 39.842 40.800 0.051 0.000 0.966 282 D HN 0.136 nan 8.370 nan 0.000 0.456 283 K N -0.656 119.790 120.400 0.077 0.000 2.097 283 K HA -0.120 4.159 4.320 -0.068 0.000 0.205 283 K C 2.136 178.788 176.600 0.087 0.000 1.050 283 K CA 0.397 56.721 56.287 0.061 0.000 0.938 283 K CB -0.334 32.198 32.500 0.053 0.000 0.718 283 K HN 0.092 nan 8.250 nan 0.000 0.442 284 F N 2.119 122.057 119.950 -0.021 0.000 2.043 284 F HA -0.253 4.230 4.527 -0.074 0.000 0.297 284 F C 1.826 177.630 175.800 0.007 0.000 1.121 284 F CA 1.562 59.540 58.000 -0.035 0.000 1.199 284 F CB -0.581 38.378 39.000 -0.068 0.000 0.968 284 F HN -0.047 nan 8.300 nan 0.000 0.478 285 L N -0.229 120.902 121.223 -0.153 0.000 2.083 285 L HA -0.235 4.064 4.340 -0.068 0.000 0.209 285 L C 2.548 179.317 176.870 -0.168 0.000 1.083 285 L CA 1.609 56.316 54.840 -0.222 0.000 0.752 285 L CB -0.693 41.343 42.059 -0.038 0.000 0.899 285 L HN 0.271 nan 8.230 nan 0.000 0.433 286 Q N -0.513 119.234 119.800 -0.088 0.000 2.084 286 Q HA -0.196 4.103 4.340 -0.068 0.000 0.202 286 Q C 2.318 178.265 176.000 -0.089 0.000 0.978 286 Q CA 2.022 57.785 55.803 -0.068 0.000 0.844 286 Q CB -0.494 28.226 28.738 -0.030 0.000 0.898 286 Q HN 0.495 nan 8.270 nan 0.000 0.426 287 c N -1.210 117.328 118.600 -0.102 0.000 2.440 287 c HA -0.042 4.487 4.570 -0.068 0.000 0.278 287 c C 2.552 176.553 174.090 -0.148 0.000 1.295 287 c CA 0.704 56.973 56.329 -0.100 0.000 1.738 287 c CB -0.895 41.577 42.510 -0.064 0.000 1.987 287 c HN 0.379 nan 8.230 nan 0.000 0.492 288 V N 1.005 120.766 119.914 -0.255 0.000 2.343 288 V HA -0.221 3.858 4.120 -0.068 0.000 0.247 288 V C 2.369 178.355 176.094 -0.180 0.000 1.051 288 V CA 1.815 63.962 62.300 -0.256 0.000 1.036 288 V CB -0.599 30.999 31.823 -0.375 0.000 0.654 288 V HN 0.574 nan 8.190 nan 0.000 0.451 289 K N 1.258 121.566 120.400 -0.154 0.000 2.148 289 K HA -0.032 4.247 4.320 -0.068 0.000 0.204 289 K C 0.483 177.031 176.600 -0.088 0.000 1.050 289 K CA 1.232 57.451 56.287 -0.114 0.000 0.942 289 K CB -0.093 32.352 32.500 -0.091 0.000 0.724 289 K HN 0.680 nan 8.250 nan 0.000 0.446 290 N N -0.123 118.530 118.700 -0.079 0.000 2.707 290 N HA 0.122 4.821 4.740 -0.068 0.000 0.249 290 N C -2.705 172.773 175.510 -0.054 0.000 1.299 290 N CA -1.107 51.908 53.050 -0.059 0.000 0.769 290 N CB 1.558 40.018 38.487 -0.046 0.000 1.236 290 N HN -0.148 nan 8.380 nan 0.000 0.524 291 P HA -0.050 nan 4.420 nan 0.000 0.221 291 P C 0.134 177.417 177.300 -0.028 0.000 1.155 291 P CA 0.937 64.011 63.100 -0.043 0.000 0.812 291 P CB 0.397 32.072 31.700 -0.042 0.000 0.801 292 E N 1.486 121.671 120.200 -0.026 0.000 2.053 292 E HA 0.103 4.412 4.350 -0.068 0.000 0.297 292 E C -0.504 176.084 176.600 -0.019 0.000 1.173 292 E CA 0.223 56.612 56.400 -0.019 0.000 1.219 292 E CB -0.559 29.130 29.700 -0.018 0.000 1.103 292 E HN 0.208 nan 8.360 nan 0.000 0.476 293 D N 0.762 121.151 120.400 -0.018 0.000 2.931 293 D HA 0.012 4.611 4.640 -0.068 0.000 0.215 293 D C -0.507 175.785 176.300 -0.013 0.000 1.297 293 D CA -0.353 53.637 54.000 -0.017 0.000 0.892 293 D CB 1.731 42.519 40.800 -0.021 0.000 1.642 293 D HN 0.280 nan 8.370 nan 0.000 0.560 294 S N 0.702 116.396 115.700 -0.011 0.000 2.558 294 S HA 0.264 4.693 4.470 -0.068 0.000 0.288 294 S C 1.070 175.664 174.600 -0.009 0.000 1.318 294 S CA 0.814 59.009 58.200 -0.009 0.000 1.056 294 S CB 1.110 64.305 63.200 -0.008 0.000 0.853 294 S HN 1.050 nan 8.310 nan 0.000 0.505 295 S N -0.214 115.482 115.700 -0.008 0.000 1.935 295 S HA -0.183 4.246 4.470 -0.068 0.000 0.248 295 S C 0.407 175.004 174.600 -0.005 0.000 1.122 295 S CA 0.227 58.423 58.200 -0.007 0.000 1.319 295 S CB -2.687 60.508 63.200 -0.008 0.000 1.625 295 S HN 1.044 nan 8.310 nan 0.000 0.569 296 c N 0.000 118.596 118.600 -0.006 0.000 2.653 296 c HA 0.000 4.529 4.570 -0.068 0.000 0.325 296 c CA 0.000 56.326 56.329 -0.004 0.000 1.963 296 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568