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 3ofs_1_C DATA FIRST_RESID 46 DATA SEQUENCE WRQTWSGPGT TKRFPETVLA RcVKYTEIHP EMRHVDcQSV WDAFKGAFIS DATA SEQUENCE KHPcDITEED YQPLMKLGTQ TVPcNKILLW SRIKDLAHQF TQVQRDMFTL DATA SEQUENCE ADTLLGYLAD DLTWcGEFDT SKINYQScPD WRKDcSNNPV SVFWKTVSRR DATA SEQUENCE FAEAAcDVVH VMLDGSRSKI FDKDSTFGSV EVHNLQPEKV QTLEAWVIHG DATA SEQUENCE GREDSRDLcQ DPTIKELESI ISKRNIQFSc KNIYRP 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 46 W HA 0.000 nan 4.660 nan 0.000 0.303 46 W C 0.000 176.513 176.519 -0.011 0.000 1.175 46 W CA 0.000 57.338 57.345 -0.012 0.000 1.226 46 W CB 0.000 29.442 29.460 -0.030 0.000 1.126 47 R N 2.682 123.292 120.500 0.183 0.000 2.543 47 R HA 0.367 4.708 4.340 0.002 0.000 0.277 47 R C -0.083 176.210 176.300 -0.011 0.000 1.074 47 R CA 0.257 56.416 56.100 0.098 0.000 1.076 47 R CB 0.798 31.142 30.300 0.074 0.000 0.993 47 R HN 0.511 nan 8.270 nan 0.000 0.459 48 Q N 2.319 122.009 119.800 -0.184 0.000 2.353 48 Q HA 0.322 4.663 4.340 0.002 0.000 0.268 48 Q C -1.045 174.538 176.000 -0.695 0.000 1.045 48 Q CA -0.760 54.796 55.803 -0.410 0.000 0.811 48 Q CB 1.553 29.956 28.738 -0.559 0.000 1.305 48 Q HN 0.853 nan 8.270 nan 0.000 0.447 49 T N 0.272 114.548 114.554 -0.463 0.000 2.897 49 T HA 0.410 4.761 4.350 0.002 0.000 0.294 49 T C -0.196 174.240 174.700 -0.439 0.000 1.004 49 T CA -0.450 61.411 62.100 -0.398 0.000 1.106 49 T CB 0.564 69.350 68.868 -0.137 0.000 0.949 49 T HN 0.498 nan 8.240 nan 0.000 0.520 50 W N 0.516 121.827 121.300 0.018 0.000 2.353 50 W HA 0.501 5.162 4.660 0.002 0.000 0.377 50 W C 1.573 178.093 176.519 0.001 0.000 1.375 50 W CA -1.029 56.317 57.345 0.003 0.000 1.503 50 W CB 0.855 30.306 29.460 -0.014 0.000 1.345 50 W HN 0.649 nan 8.180 nan 0.000 0.683 51 S N -0.103 115.769 115.700 0.288 0.000 2.441 51 S HA 0.126 4.597 4.470 0.002 0.000 0.224 51 S C 0.810 175.476 174.600 0.110 0.000 1.043 51 S CA 0.381 58.667 58.200 0.144 0.000 0.948 51 S CB -0.342 62.921 63.200 0.104 0.000 0.810 51 S HN 0.559 nan 8.310 nan 0.000 0.504 52 G N 2.714 111.579 108.800 0.109 0.000 2.528 52 G HA2 0.481 4.442 3.960 0.002 0.000 0.289 52 G HA3 0.481 4.442 3.960 0.002 0.000 0.289 52 G C -2.858 172.078 174.900 0.060 0.000 1.192 52 G CA -1.414 43.722 45.100 0.060 0.000 0.921 52 G HN 0.071 nan 8.290 nan 0.000 0.512 53 P HA 0.160 nan 4.420 nan 0.000 0.269 53 P C 0.662 177.979 177.300 0.028 0.000 1.215 53 P CA 0.002 63.127 63.100 0.041 0.000 0.780 53 P CB 0.661 32.380 31.700 0.032 0.000 0.898 54 G N 1.294 110.128 108.800 0.057 0.000 2.651 54 G HA2 0.185 4.146 3.960 0.002 0.000 0.260 54 G HA3 0.185 4.146 3.960 0.002 0.000 0.260 54 G C -0.361 174.544 174.900 0.007 0.000 1.216 54 G CA -0.304 44.826 45.100 0.049 0.000 0.913 54 G HN 0.433 nan 8.290 nan 0.000 0.535 55 T N 1.276 115.784 114.554 -0.077 0.000 2.891 55 T HA 0.141 4.492 4.350 0.002 0.000 0.296 55 T C 0.927 175.683 174.700 0.094 0.000 1.025 55 T CA 0.448 62.450 62.100 -0.163 0.000 1.149 55 T CB 0.001 68.587 68.868 -0.470 0.000 1.007 55 T HN 0.551 nan 8.240 nan 0.000 0.528 56 T N 5.494 120.096 114.554 0.080 0.000 2.905 56 T HA 0.010 4.361 4.350 0.002 0.000 0.299 56 T C 0.775 175.676 174.700 0.336 0.000 1.024 56 T CA -0.034 62.188 62.100 0.203 0.000 1.151 56 T CB 0.152 69.158 68.868 0.229 0.000 0.987 56 T HN 0.406 nan 8.240 nan 0.000 0.535 57 K N 3.159 123.703 120.400 0.241 0.000 2.484 57 K HA 0.013 4.333 4.320 0.002 0.000 0.280 57 K C 0.727 177.418 176.600 0.150 0.000 1.013 57 K CA 0.176 56.554 56.287 0.152 0.000 1.029 57 K CB 0.207 32.732 32.500 0.043 0.000 0.902 57 K HN 0.567 nan 8.250 nan 0.000 0.481 58 R N 1.260 121.823 120.500 0.106 0.000 3.656 58 R HA -0.234 4.107 4.340 0.002 0.000 0.297 58 R C 0.697 177.057 176.300 0.101 0.000 1.166 58 R CA 0.494 56.633 56.100 0.065 0.000 0.799 58 R CB -2.328 27.971 30.300 -0.003 0.000 1.285 58 R HN 0.680 nan 8.270 nan 0.000 0.477 59 F N 2.164 122.171 119.950 0.095 0.000 2.095 59 F HA -0.068 4.460 4.527 0.001 0.000 0.298 59 F C -0.648 174.984 175.800 -0.281 0.000 1.104 59 F CA 1.695 59.687 58.000 -0.013 0.000 1.232 59 F CB -0.660 38.403 39.000 0.105 0.000 0.987 59 F HN 0.018 nan 8.300 nan 0.000 0.475 60 P HA -0.154 nan 4.420 nan 0.000 0.216 60 P C 1.237 177.965 177.300 -0.954 0.000 1.153 60 P CA 1.971 64.407 63.100 -1.105 0.000 0.848 60 P CB -0.036 31.428 31.700 -0.394 0.000 0.787 61 E N -1.156 118.760 120.200 -0.473 0.000 2.106 61 E HA -0.096 4.255 4.350 0.002 0.000 0.192 61 E C 1.994 178.405 176.600 -0.314 0.000 0.984 61 E CA 1.407 57.605 56.400 -0.337 0.000 0.806 61 E CB -1.319 28.274 29.700 -0.179 0.000 0.750 61 E HN 0.198 nan 8.360 nan 0.000 0.458 62 T N 0.035 114.405 114.554 -0.307 0.000 2.777 62 T HA -0.097 4.254 4.350 0.002 0.000 0.266 62 T C 1.966 176.482 174.700 -0.307 0.000 1.040 62 T CA 1.070 63.030 62.100 -0.233 0.000 1.141 62 T CB -0.206 68.576 68.868 -0.145 0.000 0.868 62 T HN -0.022 nan 8.240 nan 0.000 0.444 63 V N 1.232 120.804 119.914 -0.571 0.000 2.358 63 V HA -0.059 4.062 4.120 0.002 0.000 0.246 63 V C 2.356 178.255 176.094 -0.325 0.000 1.047 63 V CA 1.084 63.073 62.300 -0.519 0.000 1.035 63 V CB -0.515 30.781 31.823 -0.877 0.000 0.658 63 V HN 0.297 nan 8.190 nan 0.000 0.452 64 L N 0.614 121.575 121.223 -0.437 0.000 2.093 64 L HA 0.022 4.363 4.340 0.002 0.000 0.208 64 L C 2.445 179.244 176.870 -0.117 0.000 1.085 64 L CA 2.185 56.870 54.840 -0.257 0.000 0.755 64 L CB -0.964 40.889 42.059 -0.343 0.000 0.904 64 L HN 0.241 nan 8.230 nan 0.000 0.435 65 A N -0.835 121.913 122.820 -0.120 0.000 1.930 65 A HA -0.178 4.143 4.320 0.002 0.000 0.217 65 A C 2.422 180.036 177.584 0.050 0.000 1.175 65 A CA 1.412 53.428 52.037 -0.034 0.000 0.627 65 A CB -0.437 18.538 19.000 -0.043 0.000 0.815 65 A HN 0.427 nan 8.150 nan 0.000 0.443 66 R N -1.325 119.216 120.500 0.068 0.000 2.075 66 R HA -0.129 4.212 4.340 0.002 0.000 0.232 66 R C 2.335 178.803 176.300 0.279 0.000 1.126 66 R CA 1.377 57.631 56.100 0.256 0.000 0.963 66 R CB -0.784 29.653 30.300 0.227 0.000 0.858 66 R HN 0.649 nan 8.270 nan 0.000 0.435 67 c N 0.349 119.034 118.600 0.143 0.000 2.425 67 c HA -0.036 4.535 4.570 0.002 0.000 0.277 67 c C 2.538 176.702 174.090 0.123 0.000 1.280 67 c CA 0.575 56.976 56.329 0.121 0.000 1.744 67 c CB -0.641 41.909 42.510 0.067 0.000 1.989 67 c HN 0.266 nan 8.230 nan 0.000 0.491 68 V N 1.006 120.973 119.914 0.089 0.000 2.379 68 V HA -0.112 4.008 4.120 0.002 0.000 0.245 68 V C 2.582 178.728 176.094 0.086 0.000 1.044 68 V CA 2.182 64.527 62.300 0.075 0.000 1.036 68 V CB -0.737 31.112 31.823 0.044 0.000 0.664 68 V HN 0.488 nan 8.190 nan 0.000 0.453 69 K N -0.004 120.461 120.400 0.109 0.000 2.057 69 K HA -0.221 4.100 4.320 0.002 0.000 0.207 69 K C 2.087 178.709 176.600 0.037 0.000 1.049 69 K CA 1.767 58.112 56.287 0.097 0.000 0.931 69 K CB -0.766 31.840 32.500 0.176 0.000 0.714 69 K HN 0.485 nan 8.250 nan 0.000 0.440 70 Y N 1.195 121.437 120.300 -0.097 0.000 2.128 70 Y HA -0.286 4.264 4.550 0.001 0.000 0.284 70 Y C 2.227 178.126 175.900 -0.002 0.000 1.154 70 Y CA 2.797 60.770 58.100 -0.212 0.000 1.149 70 Y CB -0.697 37.584 38.460 -0.299 0.000 0.976 70 Y HN 0.365 nan 8.280 nan 0.000 0.505 71 T N -2.626 112.028 114.554 0.166 0.000 2.915 71 T HA -0.150 4.201 4.350 0.002 0.000 0.269 71 T C 1.500 176.223 174.700 0.040 0.000 1.071 71 T CA 1.605 63.783 62.100 0.130 0.000 1.132 71 T CB -0.360 68.587 68.868 0.133 0.000 0.878 71 T HN 0.504 nan 8.240 nan 0.000 0.479 72 E N 0.785 120.987 120.200 0.003 0.000 2.076 72 E HA 0.138 4.489 4.350 0.002 0.000 0.190 72 E C 2.091 178.633 176.600 -0.096 0.000 0.979 72 E CA 0.823 57.207 56.400 -0.026 0.000 0.807 72 E CB -0.208 29.485 29.700 -0.011 0.000 0.761 72 E HN 0.510 nan 8.360 nan 0.000 0.454 73 I N 0.259 120.718 120.570 -0.186 0.000 2.493 73 I HA -0.181 3.990 4.170 0.002 0.000 0.254 73 I C 0.431 176.231 176.117 -0.529 0.000 1.160 73 I CA 0.997 62.082 61.300 -0.359 0.000 1.445 73 I CB -0.018 37.693 38.000 -0.483 0.000 1.086 73 I HN 0.084 nan 8.210 nan 0.000 0.433 74 H N -0.262 118.649 119.070 -0.264 0.000 2.317 74 H HA 0.191 4.747 4.556 0.001 0.000 0.231 74 H C -1.782 173.499 175.328 -0.078 0.000 1.442 74 H CA -1.472 54.456 56.048 -0.199 0.000 1.336 74 H CB 0.237 29.784 29.762 -0.357 0.000 1.533 74 H HN -0.024 nan 8.280 nan 0.000 0.522 75 P HA -0.239 nan 4.420 nan 0.000 0.216 75 P C 1.693 179.030 177.300 0.062 0.000 1.157 75 P CA 2.037 65.159 63.100 0.037 0.000 0.880 75 P CB 0.310 32.018 31.700 0.014 0.000 0.791 76 E N 0.334 120.575 120.200 0.069 0.000 2.515 76 E HA -0.042 4.309 4.350 0.002 0.000 0.201 76 E C 1.084 177.723 176.600 0.065 0.000 1.071 76 E CA 0.463 56.902 56.400 0.066 0.000 0.880 76 E CB -1.352 28.390 29.700 0.071 0.000 0.828 76 E HN 0.465 nan 8.360 nan 0.000 0.540 77 M N 0.029 119.677 119.600 0.081 0.000 2.202 77 M HA 0.364 4.845 4.480 0.002 0.000 0.316 77 M C 0.485 176.830 176.300 0.074 0.000 1.138 77 M CA -0.791 54.550 55.300 0.068 0.000 1.151 77 M CB 0.770 33.433 32.600 0.104 0.000 1.422 77 M HN 0.149 nan 8.290 nan 0.000 0.471 78 R N 0.642 121.177 120.500 0.059 0.000 2.694 78 R HA 0.131 4.472 4.340 0.002 0.000 0.268 78 R C -0.574 175.788 176.300 0.104 0.000 1.061 78 R CA -0.476 55.668 56.100 0.073 0.000 1.133 78 R CB -0.007 30.320 30.300 0.045 0.000 1.020 78 R HN 0.818 nan 8.270 nan 0.000 0.475 79 H N 1.773 120.861 119.070 0.031 0.000 3.004 79 H HA 0.222 4.779 4.556 0.001 0.000 0.316 79 H C -0.462 174.887 175.328 0.034 0.000 1.014 79 H CA 0.152 56.221 56.048 0.035 0.000 1.454 79 H CB 0.587 30.365 29.762 0.027 0.000 1.472 79 H HN 0.531 nan 8.280 nan 0.000 0.571 80 V N 2.220 121.856 119.914 -0.464 0.000 2.769 80 V HA 0.352 4.473 4.120 0.002 0.000 0.312 80 V C -0.290 175.481 176.094 -0.539 0.000 1.061 80 V CA -1.222 60.840 62.300 -0.395 0.000 0.931 80 V CB 2.054 33.788 31.823 -0.149 0.000 1.010 80 V HN 0.845 nan 8.190 nan 0.000 0.433 81 D N 2.365 122.581 120.400 -0.307 0.000 2.347 81 D HA 0.380 5.021 4.640 0.002 0.000 0.235 81 D C 0.776 177.052 176.300 -0.040 0.000 1.149 81 D CA -0.022 53.894 54.000 -0.140 0.000 0.850 81 D CB 1.311 42.082 40.800 -0.047 0.000 1.061 81 D HN 0.693 nan 8.370 nan 0.000 0.487 82 c N 2.933 121.530 118.600 -0.005 0.000 2.435 82 c HA -0.093 4.478 4.570 0.002 0.000 0.279 82 c C 2.337 176.482 174.090 0.092 0.000 1.321 82 c CA 0.334 56.688 56.329 0.041 0.000 1.752 82 c CB -0.645 41.889 42.510 0.039 0.000 1.959 82 c HN 0.744 nan 8.230 nan 0.000 0.500 83 Q N 1.471 121.321 119.800 0.085 0.000 2.050 83 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 83 Q C 2.306 178.381 176.000 0.124 0.000 0.980 83 Q CA 2.332 58.211 55.803 0.127 0.000 0.840 83 Q CB -0.458 28.334 28.738 0.090 0.000 0.898 83 Q HN 0.609 nan 8.270 nan 0.000 0.424 84 S N -0.775 114.964 115.700 0.066 0.000 2.370 84 S HA -0.155 4.316 4.470 0.002 0.000 0.226 84 S C 1.943 176.570 174.600 0.045 0.000 1.033 84 S CA 1.343 59.564 58.200 0.036 0.000 1.011 84 S CB -0.509 62.698 63.200 0.011 0.000 0.852 84 S HN 0.266 nan 8.310 nan 0.000 0.457 85 V N 1.237 121.194 119.914 0.071 0.000 2.295 85 V HA -0.191 3.929 4.120 0.002 0.000 0.246 85 V C 1.926 178.137 176.094 0.194 0.000 1.049 85 V CA 1.697 64.056 62.300 0.098 0.000 1.024 85 V CB -0.703 31.171 31.823 0.084 0.000 0.648 85 V HN 0.736 nan 8.190 nan 0.000 0.447 86 W N 1.186 122.505 121.300 0.031 0.000 2.358 86 W HA -0.205 4.456 4.660 0.001 0.000 0.303 86 W C 2.012 178.548 176.519 0.028 0.000 1.208 86 W CA 1.788 59.143 57.345 0.016 0.000 1.274 86 W CB -0.161 29.260 29.460 -0.064 0.000 1.138 86 W HN 0.346 nan 8.180 nan 0.000 0.515 87 D N 0.754 121.032 120.400 -0.203 0.000 2.144 87 D HA -0.142 4.499 4.640 0.002 0.000 0.199 87 D C 2.381 178.516 176.300 -0.274 0.000 0.984 87 D CA 2.015 55.817 54.000 -0.331 0.000 0.834 87 D CB -0.785 39.935 40.800 -0.134 0.000 0.955 87 D HN 0.185 nan 8.370 nan 0.000 0.465 88 A N 0.110 122.856 122.820 -0.124 0.000 1.930 88 A HA -0.147 4.174 4.320 0.002 0.000 0.217 88 A C 2.007 179.576 177.584 -0.024 0.000 1.175 88 A CA 0.730 52.725 52.037 -0.070 0.000 0.627 88 A CB -0.733 18.258 19.000 -0.015 0.000 0.815 88 A HN 0.184 nan 8.150 nan 0.000 0.443 89 F N 0.698 120.532 119.950 -0.193 0.000 2.084 89 F HA -0.064 4.464 4.527 0.002 0.000 0.296 89 F C 2.117 177.777 175.800 -0.232 0.000 1.111 89 F CA 1.763 59.703 58.000 -0.100 0.000 1.224 89 F CB -0.656 38.296 39.000 -0.080 0.000 0.991 89 F HN 0.220 nan 8.300 nan 0.000 0.471 90 K N -0.261 119.838 120.400 -0.503 0.000 2.074 90 K HA -0.171 4.150 4.320 0.002 0.000 0.209 90 K C 2.254 178.446 176.600 -0.680 0.000 1.048 90 K CA 1.632 57.381 56.287 -0.897 0.000 0.926 90 K CB -0.889 30.917 32.500 -1.157 0.000 0.713 90 K HN 0.401 nan 8.250 nan 0.000 0.444 91 G N -0.204 108.353 108.800 -0.406 0.000 2.471 91 G HA2 -0.195 3.766 3.960 0.002 0.000 0.219 91 G HA3 -0.195 3.766 3.960 0.002 0.000 0.219 91 G C 1.457 176.212 174.900 -0.242 0.000 1.125 91 G CA 0.744 45.667 45.100 -0.296 0.000 0.775 91 G HN 0.423 nan 8.290 nan 0.000 0.548 92 A N 0.667 123.363 122.820 -0.206 0.000 1.933 92 A HA 0.137 4.458 4.320 0.002 0.000 0.218 92 A C 1.973 179.473 177.584 -0.140 0.000 1.175 92 A CA 1.760 53.629 52.037 -0.280 0.000 0.628 92 A CB -0.360 18.280 19.000 -0.601 0.000 0.814 92 A HN 0.888 nan 8.150 nan 0.000 0.444 93 F N -3.603 116.278 119.950 -0.114 0.000 2.819 93 F HA 0.527 5.055 4.527 0.001 0.000 0.325 93 F C 0.149 175.951 175.800 0.003 0.000 1.041 93 F CA -1.252 56.742 58.000 -0.010 0.000 1.184 93 F CB 0.051 39.150 39.000 0.166 0.000 1.019 93 F HN -0.117 nan 8.300 nan 0.000 0.590 94 I N 2.248 122.408 120.570 -0.683 0.000 2.692 94 I HA 0.155 4.326 4.170 0.002 0.000 0.284 94 I C 1.019 177.017 176.117 -0.199 0.000 1.159 94 I CA 0.836 61.876 61.300 -0.435 0.000 1.423 94 I CB 0.669 38.353 38.000 -0.527 0.000 1.380 94 I HN 0.401 nan 8.210 nan 0.000 0.580 95 S N 2.833 118.464 115.700 -0.114 0.000 3.587 95 S HA -0.216 4.255 4.470 0.002 0.000 0.337 95 S C -0.073 174.463 174.600 -0.107 0.000 1.119 95 S CA 0.742 58.860 58.200 -0.136 0.000 0.976 95 S CB -1.402 61.678 63.200 -0.201 0.000 0.922 95 S HN 0.653 nan 8.310 nan 0.000 0.503 96 K N -0.002 120.438 120.400 0.066 0.000 2.469 96 K HA 0.442 4.763 4.320 0.002 0.000 0.254 96 K C -0.539 176.271 176.600 0.349 0.000 0.939 96 K CA -0.910 55.510 56.287 0.223 0.000 0.812 96 K CB 1.224 33.812 32.500 0.147 0.000 1.301 96 K HN 0.245 nan 8.250 nan 0.000 0.433 97 H N 3.977 123.268 119.070 0.369 0.000 2.975 97 H HA 0.065 4.622 4.556 0.002 0.000 0.303 97 H C -1.751 173.680 175.328 0.172 0.000 1.023 97 H CA -1.517 54.703 56.048 0.287 0.000 1.473 97 H CB 0.967 30.853 29.762 0.206 0.000 1.498 97 H HN 0.264 nan 8.280 nan 0.000 0.549 98 P HA -0.014 nan 4.420 nan 0.000 0.252 98 P C 0.050 177.104 177.300 -0.411 0.000 1.265 98 P CA 0.462 63.385 63.100 -0.295 0.000 0.775 98 P CB -0.170 31.296 31.700 -0.390 0.000 1.128 99 c N -1.022 117.350 118.600 -0.379 0.000 3.183 99 c HA 0.263 4.834 4.570 0.002 0.000 0.285 99 c C 0.985 175.105 174.090 0.049 0.000 1.313 99 c CA -0.001 56.244 56.329 -0.140 0.000 1.711 99 c CB -0.738 41.754 42.510 -0.030 0.000 2.135 99 c HN 0.158 nan 8.230 nan 0.000 0.651 100 D N 0.814 121.273 120.400 0.099 0.000 2.538 100 D HA 0.222 4.863 4.640 0.002 0.000 0.231 100 D C 0.197 176.558 176.300 0.101 0.000 1.229 100 D CA 0.037 54.114 54.000 0.127 0.000 0.828 100 D CB 0.187 41.098 40.800 0.185 0.000 1.035 100 D HN 0.217 nan 8.370 nan 0.000 0.495 101 I N 1.803 122.422 120.570 0.081 0.000 2.529 101 I HA 0.135 4.306 4.170 0.002 0.000 0.284 101 I C 1.319 177.499 176.117 0.104 0.000 1.082 101 I CA -0.121 61.236 61.300 0.095 0.000 1.406 101 I CB 0.326 38.405 38.000 0.131 0.000 1.405 101 I HN -0.086 nan 8.210 nan 0.000 0.548 102 T N 1.204 115.816 114.554 0.098 0.000 2.940 102 T HA 0.422 4.773 4.350 0.002 0.000 0.288 102 T C 0.826 175.614 174.700 0.146 0.000 1.045 102 T CA -0.742 61.417 62.100 0.098 0.000 1.018 102 T CB 1.990 70.897 68.868 0.065 0.000 1.151 102 T HN 0.567 nan 8.240 nan 0.000 0.529 103 E N 0.261 120.535 120.200 0.123 0.000 2.153 103 E HA -0.157 4.194 4.350 0.002 0.000 0.194 103 E C 1.713 178.384 176.600 0.118 0.000 0.988 103 E CA 1.226 57.707 56.400 0.135 0.000 0.811 103 E CB -0.058 29.679 29.700 0.061 0.000 0.746 103 E HN 0.705 nan 8.360 nan 0.000 0.466 104 E N 0.967 121.209 120.200 0.070 0.000 2.153 104 E HA -0.173 4.178 4.350 0.002 0.000 0.194 104 E C 1.536 178.152 176.600 0.027 0.000 0.988 104 E CA 0.916 57.342 56.400 0.043 0.000 0.811 104 E CB -0.069 29.647 29.700 0.027 0.000 0.746 104 E HN 0.197 nan 8.360 nan 0.000 0.466 105 D N -0.569 119.837 120.400 0.009 0.000 2.178 105 D HA -0.157 4.484 4.640 0.002 0.000 0.201 105 D C 1.044 177.248 176.300 -0.160 0.000 0.980 105 D CA 1.045 54.990 54.000 -0.092 0.000 0.842 105 D CB -0.085 40.621 40.800 -0.157 0.000 0.948 105 D HN 0.373 nan 8.370 nan 0.000 0.472 106 Y N 0.081 120.406 120.300 0.042 0.000 2.466 106 Y HA 0.016 4.567 4.550 0.002 0.000 0.272 106 Y C 2.215 178.099 175.900 -0.026 0.000 1.169 106 Y CA -0.134 57.977 58.100 0.018 0.000 1.285 106 Y CB 0.384 38.850 38.460 0.010 0.000 1.078 106 Y HN -0.173 nan 8.280 nan 0.000 0.523 107 Q N 0.989 120.843 119.800 0.090 0.000 2.119 107 Q HA -0.095 4.246 4.340 0.002 0.000 0.201 107 Q C -0.808 175.204 176.000 0.020 0.000 0.972 107 Q CA 1.587 57.416 55.803 0.042 0.000 0.847 107 Q CB -1.100 27.652 28.738 0.023 0.000 0.903 107 Q HN 0.250 nan 8.270 nan 0.000 0.433 108 P HA -0.134 nan 4.420 nan 0.000 0.217 108 P C 1.099 178.400 177.300 0.001 0.000 1.150 108 P CA 0.779 63.877 63.100 -0.004 0.000 0.832 108 P CB -0.028 31.659 31.700 -0.021 0.000 0.787 109 L N -1.522 119.714 121.223 0.022 0.000 2.027 109 L HA -0.109 4.232 4.340 0.002 0.000 0.206 109 L C 2.110 178.971 176.870 -0.015 0.000 1.074 109 L CA 2.026 56.876 54.840 0.016 0.000 0.745 109 L CB -1.126 40.962 42.059 0.049 0.000 0.898 109 L HN -0.139 nan 8.230 nan 0.000 0.433 110 M N -0.381 119.211 119.600 -0.013 0.000 2.108 110 M HA -0.240 4.241 4.480 0.002 0.000 0.261 110 M C 2.304 178.584 176.300 -0.033 0.000 1.066 110 M CA 1.682 56.954 55.300 -0.046 0.000 1.107 110 M CB -1.261 31.311 32.600 -0.046 0.000 1.356 110 M HN 0.334 nan 8.290 nan 0.000 0.406 111 K N 0.639 121.028 120.400 -0.018 0.000 2.057 111 K HA -0.114 4.207 4.320 0.002 0.000 0.207 111 K C 1.948 178.537 176.600 -0.018 0.000 1.049 111 K CA 1.139 57.417 56.287 -0.015 0.000 0.931 111 K CB -0.033 32.462 32.500 -0.010 0.000 0.714 111 K HN 0.288 nan 8.250 nan 0.000 0.440 112 L N -0.940 120.271 121.223 -0.020 0.000 2.240 112 L HA 0.022 4.363 4.340 0.002 0.000 0.211 112 L C 2.219 179.067 176.870 -0.036 0.000 1.106 112 L CA 1.059 55.885 54.840 -0.024 0.000 0.793 112 L CB -0.031 42.018 42.059 -0.017 0.000 0.927 112 L HN 0.367 nan 8.230 nan 0.000 0.446 113 G N -1.124 107.649 108.800 -0.044 0.000 2.944 113 G HA2 0.037 3.998 3.960 0.002 0.000 0.220 113 G HA3 0.037 3.998 3.960 0.002 0.000 0.220 113 G C 0.748 175.599 174.900 -0.081 0.000 1.100 113 G CA 0.529 45.590 45.100 -0.066 0.000 0.780 113 G HN 0.318 nan 8.290 nan 0.000 0.539 114 T N -2.430 112.087 114.554 -0.062 0.000 2.814 114 T HA 0.388 4.739 4.350 0.002 0.000 0.284 114 T C 0.320 175.002 174.700 -0.030 0.000 0.998 114 T CA -0.130 61.941 62.100 -0.048 0.000 0.935 114 T CB 1.058 69.907 68.868 -0.031 0.000 1.167 114 T HN 0.135 nan 8.240 nan 0.000 0.545 115 Q N -0.451 119.346 119.800 -0.006 0.000 2.470 115 Q HA -0.164 4.177 4.340 0.002 0.000 0.294 115 Q C 0.868 176.852 176.000 -0.026 0.000 1.356 115 Q CA 1.131 56.930 55.803 -0.007 0.000 0.805 115 Q CB -2.768 25.966 28.738 -0.008 0.000 1.157 115 Q HN 1.144 nan 8.270 nan 0.000 0.431 116 T N -4.373 110.155 114.554 -0.042 0.000 3.040 116 T HA 0.386 4.737 4.350 0.002 0.000 0.250 116 T C 0.860 175.479 174.700 -0.136 0.000 1.058 116 T CA 0.559 62.622 62.100 -0.061 0.000 0.988 116 T CB 0.474 69.295 68.868 -0.078 0.000 0.993 116 T HN 0.364 nan 8.240 nan 0.000 0.519 117 V N -1.423 118.389 119.914 -0.169 0.000 3.001 117 V HA 0.806 4.927 4.120 0.002 0.000 0.314 117 V C -3.182 172.779 176.094 -0.221 0.000 1.099 117 V CA -3.004 59.056 62.300 -0.400 0.000 0.989 117 V CB 1.311 32.782 31.823 -0.587 0.000 1.040 117 V HN -0.100 nan 8.190 nan 0.000 0.434 118 P HA 0.234 nan 4.420 nan 0.000 0.267 118 P C 0.995 178.287 177.300 -0.014 0.000 1.205 118 P CA -0.087 62.976 63.100 -0.061 0.000 0.765 118 P CB 0.488 32.194 31.700 0.011 0.000 0.828 119 c N 1.155 119.746 118.600 -0.015 0.000 2.437 119 c HA -0.064 4.507 4.570 0.002 0.000 0.283 119 c C 1.541 175.620 174.090 -0.017 0.000 1.424 119 c CA 0.488 56.798 56.329 -0.031 0.000 1.782 119 c CB -1.639 40.848 42.510 -0.037 0.000 1.833 119 c HN 0.596 nan 8.230 nan 0.000 0.532 120 N N 0.157 118.871 118.700 0.023 0.000 2.322 120 N HA 0.018 4.759 4.740 0.002 0.000 0.194 120 N C 0.534 176.106 175.510 0.104 0.000 1.126 120 N CA 0.329 53.406 53.050 0.045 0.000 0.845 120 N CB -0.362 38.154 38.487 0.048 0.000 0.976 120 N HN 0.510 nan 8.380 nan 0.000 0.475 121 K N 0.802 121.288 120.400 0.144 0.000 2.792 121 K HA 0.343 4.664 4.320 0.002 0.000 0.207 121 K C -0.189 176.577 176.600 0.276 0.000 1.103 121 K CA -0.339 56.094 56.287 0.243 0.000 1.048 121 K CB 0.972 33.692 32.500 0.368 0.000 0.777 121 K HN 0.190 nan 8.250 nan 0.000 0.468 122 I N 1.812 122.464 120.570 0.138 0.000 2.474 122 I HA 0.106 4.277 4.170 0.002 0.000 0.287 122 I C -0.203 175.972 176.117 0.096 0.000 1.048 122 I CA -0.852 60.491 61.300 0.071 0.000 1.383 122 I CB 0.798 38.628 38.000 -0.283 0.000 1.412 122 I HN -0.101 nan 8.210 nan 0.000 0.531 123 L N 8.406 129.743 121.223 0.189 0.000 2.318 123 L HA 0.486 4.827 4.340 0.002 0.000 0.277 123 L C -0.597 176.412 176.870 0.233 0.000 1.008 123 L CA -0.089 54.838 54.840 0.144 0.000 0.846 123 L CB 0.732 42.902 42.059 0.184 0.000 1.220 123 L HN 0.420 nan 8.230 nan 0.000 0.423 124 L N 4.721 125.996 121.223 0.087 0.000 2.454 124 L HA 0.573 4.914 4.340 0.002 0.000 0.256 124 L C -0.495 176.407 176.870 0.053 0.000 1.136 124 L CA -0.540 54.327 54.840 0.044 0.000 0.804 124 L CB 0.951 43.022 42.059 0.021 0.000 1.181 124 L HN 0.677 nan 8.230 nan 0.000 0.469 125 W N -0.374 120.884 121.300 -0.069 0.000 3.137 125 W HA 0.534 5.195 4.660 0.001 0.000 0.324 125 W C -1.560 174.860 176.519 -0.165 0.000 1.253 125 W CA -0.874 56.386 57.345 -0.141 0.000 1.183 125 W CB 1.408 30.854 29.460 -0.023 0.000 1.424 125 W HN 0.374 nan 8.180 nan 0.000 0.566 126 S N 1.701 117.489 115.700 0.146 0.000 2.774 126 S HA 0.466 4.937 4.470 0.002 0.000 0.297 126 S C 0.164 174.936 174.600 0.286 0.000 1.143 126 S CA -0.430 57.865 58.200 0.158 0.000 1.090 126 S CB 0.294 63.515 63.200 0.035 0.000 1.019 126 S HN 0.610 nan 8.310 nan 0.000 0.482 127 R N 2.294 123.046 120.500 0.420 0.000 3.531 127 R HA -0.154 4.186 4.340 0.002 0.000 0.280 127 R C -0.130 176.250 176.300 0.133 0.000 1.130 127 R CA 1.149 57.396 56.100 0.245 0.000 0.757 127 R CB -1.992 28.386 30.300 0.130 0.000 1.218 127 R HN 0.706 nan 8.270 nan 0.000 0.454 128 I N -0.769 119.866 120.570 0.109 0.000 2.772 128 I HA 0.055 4.226 4.170 0.002 0.000 0.326 128 I C 1.224 177.105 176.117 -0.393 0.000 1.461 128 I CA -0.413 60.843 61.300 -0.073 0.000 0.815 128 I CB 0.090 38.096 38.000 0.010 0.000 1.942 128 I HN 0.146 nan 8.210 nan 0.000 0.579 129 K N 0.768 120.718 120.400 -0.750 0.000 2.032 129 K HA -0.194 4.127 4.320 0.002 0.000 0.209 129 K C 0.997 177.173 176.600 -0.706 0.000 1.048 129 K CA 2.369 57.801 56.287 -1.425 0.000 0.927 129 K CB 0.168 32.019 32.500 -1.082 0.000 0.712 129 K HN 0.470 nan 8.250 nan 0.000 0.441 130 D N 0.614 120.793 120.400 -0.369 0.000 2.149 130 D HA -0.111 4.530 4.640 0.002 0.000 0.201 130 D C 2.023 178.281 176.300 -0.070 0.000 0.972 130 D CA 0.804 54.701 54.000 -0.170 0.000 0.835 130 D CB -0.064 40.667 40.800 -0.116 0.000 0.966 130 D HN 0.237 nan 8.370 nan 0.000 0.476 131 L N 0.694 121.862 121.223 -0.090 0.000 2.141 131 L HA -0.086 4.255 4.340 0.002 0.000 0.209 131 L C 2.448 179.333 176.870 0.024 0.000 1.094 131 L CA 0.785 55.617 54.840 -0.014 0.000 0.763 131 L CB -0.222 41.830 42.059 -0.011 0.000 0.908 131 L HN -0.033 nan 8.230 nan 0.000 0.437 132 A N -0.623 122.150 122.820 -0.078 0.000 1.877 132 A HA -0.304 4.016 4.320 0.002 0.000 0.216 132 A C 2.070 179.710 177.584 0.094 0.000 1.186 132 A CA 1.912 53.946 52.037 -0.006 0.000 0.620 132 A CB -0.796 18.079 19.000 -0.207 0.000 0.822 132 A HN 0.502 nan 8.150 nan 0.000 0.443 133 H N -0.466 118.553 119.070 -0.086 0.000 2.290 133 H HA -0.155 4.402 4.556 0.002 0.000 0.298 133 H C 2.196 177.550 175.328 0.043 0.000 1.087 133 H CA 2.341 58.388 56.048 -0.001 0.000 1.291 133 H CB -0.254 29.479 29.762 -0.049 0.000 1.369 133 H HN 0.560 nan 8.280 nan 0.000 0.492 134 Q N -1.029 118.809 119.800 0.063 0.000 2.112 134 Q HA -0.212 4.129 4.340 0.002 0.000 0.206 134 Q C 2.147 178.147 176.000 -0.001 0.000 0.987 134 Q CA 1.792 57.602 55.803 0.011 0.000 0.858 134 Q CB -0.305 28.464 28.738 0.052 0.000 0.905 134 Q HN 0.515 nan 8.270 nan 0.000 0.420 135 F N 0.776 120.698 119.950 -0.047 0.000 2.134 135 F HA -0.233 4.295 4.527 0.001 0.000 0.299 135 F C 2.480 178.248 175.800 -0.052 0.000 1.097 135 F CA 1.855 59.840 58.000 -0.026 0.000 1.264 135 F CB -0.246 38.782 39.000 0.048 0.000 1.001 135 F HN 0.111 nan 8.300 nan 0.000 0.479 136 T N -2.677 111.887 114.554 0.017 0.000 3.067 136 T HA -0.079 4.271 4.350 0.002 0.000 0.261 136 T C 1.721 176.283 174.700 -0.230 0.000 1.110 136 T CA 0.469 62.500 62.100 -0.115 0.000 1.113 136 T CB -0.250 68.605 68.868 -0.022 0.000 0.917 136 T HN 0.263 nan 8.240 nan 0.000 0.499 137 Q N 0.730 120.373 119.800 -0.261 0.000 2.170 137 Q HA 0.011 4.352 4.340 0.002 0.000 0.203 137 Q C 2.449 178.329 176.000 -0.199 0.000 0.976 137 Q CA 1.015 56.676 55.803 -0.237 0.000 0.858 137 Q CB -0.311 28.285 28.738 -0.236 0.000 0.907 137 Q HN 0.550 nan 8.270 nan 0.000 0.433 138 V N 0.014 119.782 119.914 -0.244 0.000 2.436 138 V HA -0.166 3.955 4.120 0.002 0.000 0.240 138 V C 2.278 178.196 176.094 -0.293 0.000 1.040 138 V CA 1.394 63.545 62.300 -0.248 0.000 1.052 138 V CB -0.505 31.159 31.823 -0.265 0.000 0.707 138 V HN 0.211 nan 8.190 nan 0.000 0.469 139 Q N 0.771 120.306 119.800 -0.442 0.000 2.002 139 Q HA -0.205 4.136 4.340 0.002 0.000 0.204 139 Q C 1.868 177.721 176.000 -0.244 0.000 0.988 139 Q CA 2.610 58.174 55.803 -0.398 0.000 0.843 139 Q CB -0.178 28.219 28.738 -0.569 0.000 0.908 139 Q HN 0.447 nan 8.270 nan 0.000 0.420 140 R N -1.424 118.920 120.500 -0.261 0.000 3.870 140 R HA -0.220 4.121 4.340 0.002 0.000 0.463 140 R C 0.234 176.358 176.300 -0.293 0.000 0.790 140 R CA 1.488 57.434 56.100 -0.256 0.000 1.576 140 R CB -2.076 28.125 30.300 -0.165 0.000 2.233 140 R HN 0.673 nan 8.270 nan 0.000 0.463 141 D N -0.058 120.227 120.400 -0.192 0.000 2.350 141 D HA 0.033 4.673 4.640 0.002 0.000 0.213 141 D C 0.741 176.974 176.300 -0.112 0.000 1.031 141 D CA 0.518 54.471 54.000 -0.078 0.000 0.861 141 D CB 0.104 40.929 40.800 0.042 0.000 0.926 141 D HN 0.318 nan 8.370 nan 0.000 0.520 142 M N -0.019 119.432 119.600 -0.249 0.000 2.537 142 M HA 0.446 4.926 4.480 0.002 0.000 0.324 142 M C -1.216 174.857 176.300 -0.377 0.000 1.187 142 M CA -0.714 54.532 55.300 -0.092 0.000 0.993 142 M CB 1.935 34.612 32.600 0.128 0.000 1.666 142 M HN -0.259 nan 8.290 nan 0.000 0.461 143 F N 0.104 120.199 119.950 0.243 0.000 2.536 143 F HA 0.386 4.914 4.527 0.001 0.000 0.322 143 F C 0.667 176.717 175.800 0.418 0.000 1.144 143 F CA -0.854 57.330 58.000 0.306 0.000 0.924 143 F CB 1.778 40.959 39.000 0.302 0.000 1.181 143 F HN 0.511 nan 8.300 nan 0.000 0.438 144 T N -0.311 114.570 114.554 0.546 0.000 2.810 144 T HA 0.256 4.607 4.350 0.002 0.000 0.277 144 T C 0.996 175.983 174.700 0.478 0.000 0.973 144 T CA -0.668 61.801 62.100 0.614 0.000 0.949 144 T CB 1.007 70.236 68.868 0.603 0.000 1.075 144 T HN 0.543 nan 8.240 nan 0.000 0.537 145 L N 1.215 122.616 121.223 0.295 0.000 2.042 145 L HA 0.104 4.445 4.340 0.002 0.000 0.210 145 L C 2.759 179.697 176.870 0.113 0.000 1.076 145 L CA 2.366 57.080 54.840 -0.211 0.000 0.749 145 L CB -1.569 40.404 42.059 -0.144 0.000 0.893 145 L HN 0.919 nan 8.230 nan 0.000 0.432 146 A N -1.175 121.845 122.820 0.333 0.000 2.070 146 A HA -0.185 4.136 4.320 0.002 0.000 0.220 146 A C 1.766 179.628 177.584 0.464 0.000 1.159 146 A CA 1.772 54.032 52.037 0.372 0.000 0.656 146 A CB -0.653 18.547 19.000 0.334 0.000 0.800 146 A HN 0.604 nan 8.150 nan 0.000 0.453 147 D N -0.200 120.481 120.400 0.468 0.000 2.350 147 D HA 0.014 4.655 4.640 0.002 0.000 0.213 147 D C 1.053 177.646 176.300 0.489 0.000 1.031 147 D CA 0.972 55.312 54.000 0.565 0.000 0.861 147 D CB -0.167 40.982 40.800 0.581 0.000 0.926 147 D HN 0.589 nan 8.370 nan 0.000 0.520 148 T N -1.090 113.604 114.554 0.234 0.000 2.788 148 T HA 0.133 4.484 4.350 0.002 0.000 0.287 148 T C 1.389 175.925 174.700 -0.273 0.000 1.007 148 T CA -0.757 61.337 62.100 -0.011 0.000 1.005 148 T CB 1.665 70.432 68.868 -0.168 0.000 1.012 148 T HN -0.159 nan 8.240 nan 0.000 0.530 149 L N 1.126 121.959 121.223 -0.650 0.000 1.989 149 L HA 0.048 4.389 4.340 0.002 0.000 0.211 149 L C 2.356 179.022 176.870 -0.340 0.000 1.071 149 L CA 1.620 55.866 54.840 -0.991 0.000 0.749 149 L CB -1.080 40.563 42.059 -0.693 0.000 0.890 149 L HN 0.808 nan 8.230 nan 0.000 0.431 150 L N -0.811 120.300 121.223 -0.187 0.000 2.093 150 L HA -0.069 4.272 4.340 0.002 0.000 0.208 150 L C 2.511 179.439 176.870 0.097 0.000 1.085 150 L CA 1.119 55.936 54.840 -0.038 0.000 0.755 150 L CB -1.321 40.691 42.059 -0.077 0.000 0.904 150 L HN 0.491 nan 8.230 nan 0.000 0.435 151 G N -1.128 107.725 108.800 0.089 0.000 2.408 151 G HA2 -0.331 3.630 3.960 0.002 0.000 0.217 151 G HA3 -0.331 3.630 3.960 0.002 0.000 0.217 151 G C 1.479 176.597 174.900 0.363 0.000 1.150 151 G CA 0.499 45.781 45.100 0.303 0.000 0.776 151 G HN 0.310 nan 8.290 nan 0.000 0.542 152 Y N 1.039 121.422 120.300 0.138 0.000 2.163 152 Y HA 0.008 4.559 4.550 0.001 0.000 0.288 152 Y C 2.622 178.610 175.900 0.147 0.000 1.136 152 Y CA 1.193 59.400 58.100 0.179 0.000 1.147 152 Y CB -0.179 38.406 38.460 0.210 0.000 0.987 152 Y HN 0.085 nan 8.280 nan 0.000 0.509 153 L N -0.507 120.880 121.223 0.273 0.000 2.012 153 L HA -0.259 4.082 4.340 0.002 0.000 0.210 153 L C 2.544 179.472 176.870 0.097 0.000 1.073 153 L CA 1.587 56.525 54.840 0.164 0.000 0.748 153 L CB -0.926 41.213 42.059 0.134 0.000 0.891 153 L HN 0.342 nan 8.230 nan 0.000 0.431 154 A N -1.363 121.531 122.820 0.122 0.000 2.178 154 A HA -0.067 4.254 4.320 0.002 0.000 0.211 154 A C 0.601 178.460 177.584 0.459 0.000 1.157 154 A CA -0.143 51.976 52.037 0.137 0.000 0.780 154 A CB -0.456 18.334 19.000 -0.350 0.000 0.828 154 A HN 0.341 nan 8.150 nan 0.000 0.476 155 D N 1.074 121.722 120.400 0.414 0.000 2.581 155 D HA 0.098 4.739 4.640 0.002 0.000 0.238 155 D C -0.147 176.310 176.300 0.263 0.000 1.145 155 D CA 1.059 55.284 54.000 0.376 0.000 0.866 155 D CB 0.065 40.955 40.800 0.150 0.000 1.151 155 D HN 0.233 nan 8.370 nan 0.000 0.500 156 D N 1.345 121.900 120.400 0.258 0.000 3.012 156 D HA -0.190 4.451 4.640 0.002 0.000 0.222 156 D C -0.421 176.008 176.300 0.215 0.000 1.167 156 D CA 0.643 54.741 54.000 0.164 0.000 0.854 156 D CB -1.158 39.684 40.800 0.071 0.000 1.107 156 D HN 0.385 nan 8.370 nan 0.000 0.421 157 L N -0.623 120.814 121.223 0.357 0.000 2.332 157 L HA 0.602 4.943 4.340 0.002 0.000 0.269 157 L C 0.792 177.878 176.870 0.359 0.000 1.016 157 L CA -0.437 54.638 54.840 0.391 0.000 0.809 157 L CB 1.940 44.327 42.059 0.548 0.000 1.280 157 L HN -0.219 nan 8.230 nan 0.000 0.447 158 T N 0.094 114.762 114.554 0.190 0.000 2.876 158 T HA 0.631 4.982 4.350 0.002 0.000 0.289 158 T C -1.497 173.068 174.700 -0.226 0.000 1.014 158 T CA -0.437 61.611 62.100 -0.087 0.000 0.986 158 T CB 1.423 70.229 68.868 -0.104 0.000 1.021 158 T HN 0.628 nan 8.240 nan 0.000 0.458 159 W N 1.110 122.047 121.300 -0.606 0.000 3.248 159 W HA 0.692 5.353 4.660 0.001 0.000 0.311 159 W C -1.326 174.781 176.519 -0.687 0.000 1.258 159 W CA -1.245 55.550 57.345 -0.917 0.000 1.191 159 W CB 0.189 28.679 29.460 -1.616 0.000 1.389 159 W HN 1.013 nan 8.180 nan 0.000 0.561 160 c N 0.982 119.346 118.600 -0.393 0.000 3.253 160 c HA 0.996 5.567 4.570 0.002 0.000 0.342 160 c C 0.161 174.367 174.090 0.194 0.000 1.306 160 c CA 0.022 56.241 56.329 -0.183 0.000 1.207 160 c CB 1.332 43.697 42.510 -0.241 0.000 1.479 160 c HN 1.667 nan 8.230 nan 0.000 0.469 161 G N 0.121 109.136 108.800 0.358 0.000 3.262 161 G HA2 0.902 4.863 3.960 0.002 0.000 0.229 161 G HA3 0.902 4.863 3.960 0.002 0.000 0.229 161 G C -1.310 173.724 174.900 0.223 0.000 1.280 161 G CA -0.215 45.055 45.100 0.283 0.000 0.951 161 G HN 1.298 nan 8.290 nan 0.000 0.589 162 E N -1.646 118.678 120.200 0.206 0.000 2.356 162 E HA 0.433 4.784 4.350 0.002 0.000 0.275 162 E C -0.220 176.536 176.600 0.260 0.000 0.904 162 E CA -0.906 55.656 56.400 0.270 0.000 0.757 162 E CB 2.024 31.874 29.700 0.250 0.000 1.232 162 E HN 0.249 nan 8.360 nan 0.000 0.442 163 F N 2.149 122.232 119.950 0.222 0.000 2.171 163 F HA -0.176 4.351 4.527 0.001 0.000 0.300 163 F C 1.809 177.677 175.800 0.114 0.000 1.090 163 F CA 2.229 60.328 58.000 0.166 0.000 1.293 163 F CB 0.221 39.335 39.000 0.191 0.000 1.013 163 F HN 0.782 nan 8.300 nan 0.000 0.486 164 D N -0.815 119.759 120.400 0.290 0.000 2.218 164 D HA -0.119 4.522 4.640 0.002 0.000 0.204 164 D C 0.588 176.919 176.300 0.051 0.000 0.976 164 D CA 1.355 55.464 54.000 0.181 0.000 0.853 164 D CB 0.180 41.095 40.800 0.192 0.000 0.939 164 D HN 0.294 nan 8.370 nan 0.000 0.481 165 T N -2.065 112.506 114.554 0.028 0.000 2.762 165 T HA 0.178 4.529 4.350 0.002 0.000 0.301 165 T C 0.252 174.939 174.700 -0.021 0.000 1.299 165 T CA -0.054 62.047 62.100 0.002 0.000 1.005 165 T CB 1.638 70.529 68.868 0.037 0.000 1.377 165 T HN -0.070 nan 8.240 nan 0.000 0.504 166 S N 0.248 115.933 115.700 -0.025 0.000 2.605 166 S HA 0.311 4.782 4.470 0.002 0.000 0.217 166 S C 0.331 174.924 174.600 -0.013 0.000 0.958 166 S CA -0.231 57.941 58.200 -0.046 0.000 0.919 166 S CB -0.360 62.807 63.200 -0.054 0.000 0.780 166 S HN 0.502 nan 8.310 nan 0.000 0.507 167 K N 1.087 121.508 120.400 0.034 0.000 2.118 167 K HA 0.466 4.787 4.320 0.002 0.000 0.264 167 K C -0.338 176.314 176.600 0.085 0.000 1.000 167 K CA -0.567 55.769 56.287 0.081 0.000 0.929 167 K CB 0.922 33.489 32.500 0.111 0.000 1.021 167 K HN 0.203 nan 8.250 nan 0.000 0.463 168 I N 2.040 122.672 120.570 0.104 0.000 2.634 168 I HA -0.056 4.115 4.170 0.002 0.000 0.284 168 I C 0.480 176.539 176.117 -0.097 0.000 1.124 168 I CA -0.243 61.068 61.300 0.019 0.000 1.417 168 I CB 0.393 38.340 38.000 -0.088 0.000 1.396 168 I HN 0.517 nan 8.210 nan 0.000 0.571 169 N N 5.600 124.245 118.700 -0.091 0.000 2.437 169 N HA 0.113 4.854 4.740 0.002 0.000 0.243 169 N C -0.220 175.200 175.510 -0.150 0.000 1.041 169 N CA 0.075 53.112 53.050 -0.021 0.000 0.940 169 N CB 0.367 38.911 38.487 0.094 0.000 1.133 169 N HN 0.371 nan 8.380 nan 0.000 0.506 170 Y N 1.457 121.821 120.300 0.106 0.000 2.457 170 Y HA 0.121 4.671 4.550 0.002 0.000 0.263 170 Y C 1.813 177.757 175.900 0.073 0.000 1.164 170 Y CA -0.116 58.034 58.100 0.082 0.000 1.274 170 Y CB 0.631 39.141 38.460 0.082 0.000 1.097 170 Y HN 0.512 nan 8.280 nan 0.000 0.523 171 Q N 0.631 120.546 119.800 0.192 0.000 2.134 171 Q HA 0.070 4.411 4.340 0.002 0.000 0.195 171 Q C 0.272 176.351 176.000 0.131 0.000 0.958 171 Q CA 0.885 56.776 55.803 0.147 0.000 0.840 171 Q CB 0.576 29.389 28.738 0.126 0.000 0.918 171 Q HN 0.277 nan 8.270 nan 0.000 0.467 172 S N -2.436 113.356 115.700 0.153 0.000 2.552 172 S HA 0.652 5.123 4.470 0.002 0.000 0.272 172 S C -1.209 173.527 174.600 0.227 0.000 1.150 172 S CA -1.139 57.170 58.200 0.183 0.000 0.849 172 S CB 1.010 64.338 63.200 0.213 0.000 1.113 172 S HN 0.143 nan 8.310 nan 0.000 0.458 173 c N 1.841 120.509 118.600 0.115 0.000 2.898 173 c HA 0.770 5.341 4.570 0.002 0.000 0.304 173 c C -2.729 171.225 174.090 -0.226 0.000 1.237 173 c CA -1.314 54.943 56.329 -0.122 0.000 1.529 173 c CB 1.717 44.097 42.510 -0.217 0.000 2.021 173 c HN 0.787 nan 8.230 nan 0.000 0.474 174 P HA 0.101 nan 4.420 nan 0.000 0.264 174 P C -0.876 176.310 177.300 -0.191 0.000 1.193 174 P CA 0.497 63.278 63.100 -0.532 0.000 0.763 174 P CB 0.298 31.464 31.700 -0.891 0.000 0.810 175 D N 3.019 123.392 120.400 -0.044 0.000 2.350 175 D HA 0.012 4.653 4.640 0.002 0.000 0.249 175 D C 1.110 177.416 176.300 0.011 0.000 1.119 175 D CA -0.553 53.454 54.000 0.011 0.000 0.886 175 D CB 0.383 41.194 40.800 0.018 0.000 1.195 175 D HN 0.436 nan 8.370 nan 0.000 0.437 176 W N 5.137 126.385 121.300 -0.086 0.000 2.402 176 W HA -0.068 4.593 4.660 0.002 0.000 0.286 176 W C 0.816 177.307 176.519 -0.047 0.000 1.221 176 W CA 0.394 57.692 57.345 -0.079 0.000 1.257 176 W CB -0.389 29.030 29.460 -0.068 0.000 1.120 176 W HN 0.428 nan 8.180 nan 0.000 0.551 177 R N 0.623 120.601 120.500 -0.870 0.000 2.112 177 R HA 0.034 4.375 4.340 0.002 0.000 0.216 177 R C 2.377 178.455 176.300 -0.369 0.000 1.080 177 R CA 0.939 56.527 56.100 -0.853 0.000 0.996 177 R CB -0.038 29.767 30.300 -0.826 0.000 0.902 177 R HN 0.110 nan 8.270 nan 0.000 0.449 178 K N -0.265 120.007 120.400 -0.213 0.000 2.211 178 K HA -0.000 4.321 4.320 0.002 0.000 0.201 178 K C 0.851 177.439 176.600 -0.019 0.000 1.052 178 K CA 0.881 57.114 56.287 -0.091 0.000 0.973 178 K CB 0.352 32.830 32.500 -0.036 0.000 0.766 178 K HN 0.101 nan 8.250 nan 0.000 0.466 179 D N -0.751 119.648 120.400 -0.003 0.000 3.161 179 D HA 0.078 4.719 4.640 0.002 0.000 0.287 179 D C 0.580 176.897 176.300 0.028 0.000 1.343 179 D CA 0.681 54.737 54.000 0.093 0.000 1.070 179 D CB 0.576 41.478 40.800 0.169 0.000 1.188 179 D HN 0.252 nan 8.370 nan 0.000 0.409 180 c N -0.249 118.320 118.600 -0.052 0.000 3.283 180 c HA 0.515 5.086 4.570 0.002 0.000 0.359 180 c C 1.368 175.454 174.090 -0.005 0.000 1.160 180 c CA -0.402 55.903 56.329 -0.040 0.000 1.232 180 c CB 1.044 43.517 42.510 -0.060 0.000 1.571 180 c HN 0.271 nan 8.230 nan 0.000 0.522 181 S N 0.257 115.991 115.700 0.057 0.000 2.470 181 S HA -0.006 4.465 4.470 0.002 0.000 0.225 181 S C 0.488 175.148 174.600 0.100 0.000 1.006 181 S CA 0.789 59.091 58.200 0.170 0.000 0.934 181 S CB -0.462 62.868 63.200 0.216 0.000 0.778 181 S HN 0.806 nan 8.310 nan 0.000 0.517 182 N N 3.659 122.385 118.700 0.043 0.000 3.209 182 N HA 0.236 4.977 4.740 0.002 0.000 0.309 182 N C -0.780 174.725 175.510 -0.009 0.000 1.384 182 N CA -0.097 52.975 53.050 0.036 0.000 1.173 182 N CB -0.005 38.510 38.487 0.047 0.000 1.460 182 N HN 0.777 nan 8.380 nan 0.000 0.534 183 N N -1.546 117.126 118.700 -0.047 0.000 2.476 183 N HA 0.435 5.176 4.740 0.002 0.000 0.276 183 N C -2.106 173.351 175.510 -0.088 0.000 1.204 183 N CA -1.500 51.464 53.050 -0.143 0.000 0.974 183 N CB 0.781 39.119 38.487 -0.247 0.000 1.204 183 N HN -0.236 nan 8.380 nan 0.000 0.543 184 P HA -0.140 nan 4.420 nan 0.000 0.215 184 P C 1.123 178.314 177.300 -0.181 0.000 1.153 184 P CA 0.857 63.938 63.100 -0.030 0.000 0.853 184 P CB 0.173 31.723 31.700 -0.250 0.000 0.788 185 V N -0.610 118.893 119.914 -0.685 0.000 2.323 185 V HA -0.180 3.941 4.120 0.002 0.000 0.244 185 V C 2.382 178.411 176.094 -0.109 0.000 1.041 185 V CA 2.226 64.072 62.300 -0.757 0.000 1.025 185 V CB -1.407 29.941 31.823 -0.792 0.000 0.656 185 V HN 0.129 nan 8.190 nan 0.000 0.451 186 S N -0.004 115.658 115.700 -0.064 0.000 2.368 186 S HA -0.155 4.316 4.470 0.002 0.000 0.225 186 S C 1.974 176.603 174.600 0.050 0.000 1.030 186 S CA 1.516 59.731 58.200 0.024 0.000 0.999 186 S CB -0.173 63.024 63.200 -0.006 0.000 0.844 186 S HN 0.376 nan 8.310 nan 0.000 0.459 187 V N 1.182 121.134 119.914 0.063 0.000 2.548 187 V HA -0.086 4.035 4.120 0.002 0.000 0.249 187 V C 1.795 177.851 176.094 -0.064 0.000 1.055 187 V CA 1.418 63.768 62.300 0.083 0.000 1.065 187 V CB -0.725 31.229 31.823 0.218 0.000 0.681 187 V HN 0.518 nan 8.190 nan 0.000 0.462 188 F N 0.183 119.909 119.950 -0.373 0.000 2.095 188 F HA -0.215 4.314 4.527 0.002 0.000 0.298 188 F C 2.013 177.490 175.800 -0.537 0.000 1.104 188 F CA 1.816 59.296 58.000 -0.867 0.000 1.232 188 F CB -0.378 38.160 39.000 -0.769 0.000 0.987 188 F HN 0.160 nan 8.300 nan 0.000 0.475 189 W N 0.908 122.129 121.300 -0.132 0.000 2.388 189 W HA -0.096 4.564 4.660 0.001 0.000 0.294 189 W C 2.653 179.011 176.519 -0.268 0.000 1.212 189 W CA 1.321 58.546 57.345 -0.199 0.000 1.271 189 W CB -0.448 28.991 29.460 -0.035 0.000 1.126 189 W HN -0.059 nan 8.180 nan 0.000 0.535 190 K N -0.064 120.324 120.400 -0.020 0.000 2.057 190 K HA -0.164 4.157 4.320 0.002 0.000 0.207 190 K C 1.841 178.365 176.600 -0.126 0.000 1.049 190 K CA 2.038 58.288 56.287 -0.063 0.000 0.931 190 K CB -0.353 32.122 32.500 -0.043 0.000 0.714 190 K HN -0.014 nan 8.250 nan 0.000 0.440 191 T N 0.998 115.421 114.554 -0.218 0.000 2.674 191 T HA -0.135 4.216 4.350 0.002 0.000 0.265 191 T C 1.894 176.422 174.700 -0.287 0.000 1.039 191 T CA 1.751 63.711 62.100 -0.233 0.000 1.150 191 T CB -0.400 68.308 68.868 -0.267 0.000 0.864 191 T HN 0.270 nan 8.240 nan 0.000 0.427 192 V N 0.542 120.150 119.914 -0.510 0.000 2.407 192 V HA -0.135 3.986 4.120 0.002 0.000 0.248 192 V C 2.424 178.419 176.094 -0.166 0.000 1.055 192 V CA 1.916 63.953 62.300 -0.438 0.000 1.049 192 V CB -1.298 30.090 31.823 -0.726 0.000 0.662 192 V HN 0.326 nan 8.190 nan 0.000 0.455 193 S N 0.127 115.763 115.700 -0.106 0.000 2.356 193 S HA -0.178 4.293 4.470 0.002 0.000 0.223 193 S C 2.108 176.729 174.600 0.034 0.000 1.032 193 S CA 1.997 60.205 58.200 0.013 0.000 1.005 193 S CB -0.519 62.678 63.200 -0.005 0.000 0.867 193 S HN 0.697 nan 8.310 nan 0.000 0.449 194 R N 0.972 121.458 120.500 -0.023 0.000 2.073 194 R HA -0.049 4.292 4.340 0.002 0.000 0.234 194 R C 2.301 178.604 176.300 0.004 0.000 1.134 194 R CA 1.089 57.179 56.100 -0.016 0.000 0.952 194 R CB -0.111 30.167 30.300 -0.036 0.000 0.850 194 R HN 0.180 nan 8.270 nan 0.000 0.433 195 R N -0.177 120.319 120.500 -0.006 0.000 2.096 195 R HA -0.145 4.196 4.340 0.002 0.000 0.235 195 R C 2.102 178.460 176.300 0.097 0.000 1.127 195 R CA 1.036 57.145 56.100 0.015 0.000 0.968 195 R CB -0.848 29.436 30.300 -0.027 0.000 0.861 195 R HN 0.264 nan 8.270 nan 0.000 0.440 196 F N 1.410 121.322 119.950 -0.063 0.000 2.113 196 F HA -0.073 4.455 4.527 0.003 0.000 0.297 196 F C 2.317 178.106 175.800 -0.019 0.000 1.103 196 F CA 0.971 58.951 58.000 -0.033 0.000 1.248 196 F CB -0.660 38.329 39.000 -0.019 0.000 0.999 196 F HN 0.028 nan 8.300 nan 0.000 0.475 197 A N -0.142 122.696 122.820 0.030 0.000 1.940 197 A HA -0.214 4.106 4.320 0.002 0.000 0.219 197 A C 2.134 179.676 177.584 -0.071 0.000 1.176 197 A CA 1.895 53.894 52.037 -0.065 0.000 0.631 197 A CB -0.851 18.134 19.000 -0.025 0.000 0.814 197 A HN 0.534 nan 8.150 nan 0.000 0.446 198 E N -0.398 119.781 120.200 -0.033 0.000 2.150 198 E HA -0.054 4.297 4.350 0.002 0.000 0.193 198 E C 2.246 178.821 176.600 -0.042 0.000 0.985 198 E CA 0.764 57.144 56.400 -0.033 0.000 0.814 198 E CB -0.238 29.452 29.700 -0.017 0.000 0.752 198 E HN 0.641 nan 8.360 nan 0.000 0.466 199 A N 1.769 124.562 122.820 -0.044 0.000 1.930 199 A HA 0.094 4.415 4.320 0.002 0.000 0.217 199 A C 1.513 179.042 177.584 -0.091 0.000 1.175 199 A CA 0.794 52.802 52.037 -0.050 0.000 0.627 199 A CB -0.404 18.588 19.000 -0.014 0.000 0.815 199 A HN 0.251 nan 8.150 nan 0.000 0.443 200 A N -0.694 122.034 122.820 -0.155 0.000 2.520 200 A HA 0.380 4.701 4.320 0.002 0.000 0.235 200 A C 0.519 178.044 177.584 -0.099 0.000 1.065 200 A CA 0.481 52.418 52.037 -0.167 0.000 0.764 200 A CB -0.799 18.068 19.000 -0.221 0.000 1.002 200 A HN 1.587 nan 8.150 nan 0.000 0.502 201 c N 0.794 119.347 118.600 -0.079 0.000 3.241 201 c HA 0.844 5.415 4.570 0.002 0.000 0.312 201 c C 0.205 174.268 174.090 -0.046 0.000 1.350 201 c CA 0.005 56.302 56.329 -0.053 0.000 1.415 201 c CB 1.190 43.679 42.510 -0.036 0.000 1.770 201 c HN 1.170 nan 8.230 nan 0.000 0.466 202 D N -0.052 120.324 120.400 -0.040 0.000 4.100 202 D HA -0.219 4.422 4.640 0.002 0.000 0.138 202 D C -0.259 176.001 176.300 -0.067 0.000 0.819 202 D CA 2.036 56.014 54.000 -0.037 0.000 1.117 202 D CB -1.020 39.773 40.800 -0.012 0.000 0.537 202 D HN 0.975 nan 8.370 nan 0.000 0.539 203 V N 1.722 121.591 119.914 -0.076 0.000 2.348 203 V HA 0.439 4.560 4.120 0.002 0.000 0.270 203 V C 0.348 176.302 176.094 -0.234 0.000 1.037 203 V CA -0.583 61.612 62.300 -0.174 0.000 0.872 203 V CB 1.318 33.033 31.823 -0.180 0.000 1.002 203 V HN 0.301 nan 8.190 nan 0.000 0.464 204 V N 5.019 124.771 119.914 -0.270 0.000 2.481 204 V HA 0.434 4.555 4.120 0.002 0.000 0.286 204 V C -0.312 175.534 176.094 -0.414 0.000 1.042 204 V CA -0.652 61.509 62.300 -0.232 0.000 0.928 204 V CB 1.394 33.129 31.823 -0.147 0.000 0.986 204 V HN 0.886 nan 8.190 nan 0.000 0.462 205 H N 1.755 120.651 119.070 -0.290 0.000 2.499 205 H HA 0.736 5.293 4.556 0.002 0.000 0.340 205 H C -0.612 174.462 175.328 -0.423 0.000 1.148 205 H CA -0.473 55.253 56.048 -0.537 0.000 1.215 205 H CB 2.020 31.250 29.762 -0.886 0.000 1.529 205 H HN 0.466 nan 8.280 nan 0.000 0.510 206 V N 4.396 124.096 119.914 -0.357 0.000 2.569 206 V HA 0.284 4.405 4.120 0.002 0.000 0.301 206 V C -0.776 175.189 176.094 -0.214 0.000 1.044 206 V CA -0.756 61.380 62.300 -0.273 0.000 0.874 206 V CB 1.369 32.996 31.823 -0.326 0.000 1.002 206 V HN 0.805 nan 8.190 nan 0.000 0.424 207 M N 7.415 126.973 119.600 -0.071 0.000 2.146 207 M HA 0.584 5.065 4.480 0.002 0.000 0.357 207 M C -1.630 174.696 176.300 0.042 0.000 1.261 207 M CA -0.050 55.294 55.300 0.073 0.000 1.106 207 M CB 0.669 33.353 32.600 0.140 0.000 1.612 207 M HN 0.631 nan 8.290 nan 0.000 0.470 208 L N 3.153 124.410 121.223 0.057 0.000 2.354 208 L HA 0.465 4.806 4.340 0.002 0.000 0.264 208 L C -0.764 176.138 176.870 0.054 0.000 1.008 208 L CA -1.065 53.805 54.840 0.051 0.000 0.819 208 L CB 1.957 44.053 42.059 0.062 0.000 1.339 208 L HN 0.554 nan 8.230 nan 0.000 0.420 209 D N 1.013 121.443 120.400 0.050 0.000 2.411 209 D HA 0.194 4.834 4.640 0.002 0.000 0.225 209 D C 1.037 177.336 176.300 -0.002 0.000 1.156 209 D CA -0.152 53.862 54.000 0.023 0.000 0.874 209 D CB 1.787 42.603 40.800 0.027 0.000 1.034 209 D HN 0.649 nan 8.370 nan 0.000 0.502 210 G N 2.232 111.004 108.800 -0.046 0.000 2.625 210 G HA2 -0.154 3.807 3.960 0.002 0.000 0.214 210 G HA3 -0.154 3.807 3.960 0.002 0.000 0.214 210 G C 1.276 176.111 174.900 -0.108 0.000 1.132 210 G CA 0.114 45.141 45.100 -0.122 0.000 0.782 210 G HN 0.467 nan 8.290 nan 0.000 0.538 211 S N -0.202 115.465 115.700 -0.055 0.000 2.528 211 S HA 0.155 4.626 4.470 0.002 0.000 0.219 211 S C 1.259 175.850 174.600 -0.015 0.000 0.985 211 S CA -0.298 57.883 58.200 -0.032 0.000 0.914 211 S CB 0.202 63.394 63.200 -0.012 0.000 0.776 211 S HN 0.388 nan 8.310 nan 0.000 0.526 212 R N 1.648 122.144 120.500 -0.006 0.000 2.594 212 R HA 0.150 4.490 4.340 0.002 0.000 0.272 212 R C 1.488 177.791 176.300 0.005 0.000 1.074 212 R CA 0.302 56.406 56.100 0.006 0.000 1.105 212 R CB 0.392 30.703 30.300 0.018 0.000 1.008 212 R HN 0.301 nan 8.270 nan 0.000 0.472 213 S N 1.384 117.088 115.700 0.007 0.000 2.447 213 S HA -0.112 4.359 4.470 0.002 0.000 0.233 213 S C 0.753 175.360 174.600 0.012 0.000 1.006 213 S CA 0.856 59.060 58.200 0.008 0.000 0.957 213 S CB 0.137 63.341 63.200 0.007 0.000 0.773 213 S HN 0.534 nan 8.310 nan 0.000 0.507 214 K N 0.484 120.893 120.400 0.014 0.000 2.575 214 K HA 0.478 4.798 4.320 0.002 0.000 0.236 214 K C 0.047 176.668 176.600 0.035 0.000 0.976 214 K CA -0.320 55.978 56.287 0.018 0.000 0.985 214 K CB 0.736 33.234 32.500 -0.004 0.000 1.198 214 K HN 0.180 nan 8.250 nan 0.000 0.464 215 I N 2.845 123.455 120.570 0.068 0.000 2.277 215 I HA -0.034 4.137 4.170 0.002 0.000 0.243 215 I C 0.676 176.902 176.117 0.181 0.000 1.094 215 I CA 0.692 62.051 61.300 0.098 0.000 1.393 215 I CB 0.079 38.135 38.000 0.094 0.000 1.078 215 I HN 0.402 nan 8.210 nan 0.000 0.417 216 F N 1.804 121.794 119.950 0.066 0.000 2.458 216 F HA 0.451 4.979 4.527 0.003 0.000 0.336 216 F C -0.725 175.128 175.800 0.088 0.000 1.114 216 F CA -1.165 56.900 58.000 0.108 0.000 0.987 216 F CB 0.941 40.017 39.000 0.128 0.000 1.130 216 F HN -0.166 nan 8.300 nan 0.000 0.458 217 D N 5.721 125.678 120.400 -0.739 0.000 2.549 217 D HA 0.165 4.806 4.640 0.002 0.000 0.251 217 D C 0.481 176.202 176.300 -0.966 0.000 1.153 217 D CA -0.445 53.162 54.000 -0.655 0.000 0.861 217 D CB 1.611 42.256 40.800 -0.259 0.000 1.207 217 D HN 0.793 nan 8.370 nan 0.000 0.543 218 K N 2.303 122.178 120.400 -0.876 0.000 2.280 218 K HA -0.099 4.222 4.320 0.002 0.000 0.202 218 K C 0.062 176.518 176.600 -0.241 0.000 1.047 218 K CA 0.980 56.965 56.287 -0.503 0.000 0.942 218 K CB 0.291 32.709 32.500 -0.138 0.000 0.739 218 K HN 0.151 nan 8.250 nan 0.000 0.457 219 D N 1.623 121.894 120.400 -0.214 0.000 2.339 219 D HA -0.016 4.625 4.640 0.002 0.000 0.217 219 D C 0.539 176.771 176.300 -0.112 0.000 1.050 219 D CA 0.330 54.252 54.000 -0.130 0.000 0.856 219 D CB 0.390 41.138 40.800 -0.087 0.000 0.922 219 D HN 0.373 nan 8.370 nan 0.000 0.518 220 S N -0.630 114.994 115.700 -0.127 0.000 2.617 220 S HA 0.082 4.553 4.470 0.002 0.000 0.259 220 S C 1.527 176.090 174.600 -0.062 0.000 1.301 220 S CA -0.254 57.903 58.200 -0.072 0.000 0.984 220 S CB 1.220 64.405 63.200 -0.025 0.000 0.954 220 S HN -0.061 nan 8.310 nan 0.000 0.572 221 T N 0.746 115.265 114.554 -0.060 0.000 2.833 221 T HA -0.076 4.275 4.350 0.002 0.000 0.269 221 T C 1.202 175.891 174.700 -0.018 0.000 1.054 221 T CA 1.620 63.677 62.100 -0.070 0.000 1.135 221 T CB -0.619 68.184 68.868 -0.108 0.000 0.869 221 T HN 0.604 nan 8.240 nan 0.000 0.466 222 F N 2.143 122.044 119.950 -0.083 0.000 2.102 222 F HA 0.087 4.614 4.527 0.001 0.000 0.298 222 F C 2.355 178.214 175.800 0.098 0.000 1.105 222 F CA 1.355 59.345 58.000 -0.016 0.000 1.239 222 F CB -0.859 38.152 39.000 0.019 0.000 0.991 222 F HN 0.142 nan 8.300 nan 0.000 0.474 223 G N -1.033 107.704 108.800 -0.104 0.000 2.430 223 G HA2 -0.133 3.828 3.960 0.002 0.000 0.216 223 G HA3 -0.133 3.828 3.960 0.002 0.000 0.216 223 G C 1.617 176.484 174.900 -0.055 0.000 1.146 223 G CA 0.924 45.993 45.100 -0.052 0.000 0.793 223 G HN 0.532 nan 8.290 nan 0.000 0.537 224 S N -0.485 115.134 115.700 -0.136 0.000 2.452 224 S HA 0.097 4.568 4.470 0.002 0.000 0.225 224 S C 2.160 176.603 174.600 -0.262 0.000 1.057 224 S CA 0.977 59.024 58.200 -0.254 0.000 0.949 224 S CB -0.054 63.020 63.200 -0.209 0.000 0.836 224 S HN 0.035 nan 8.310 nan 0.000 0.518 225 V N 2.234 122.057 119.914 -0.151 0.000 2.374 225 V HA 0.080 4.200 4.120 0.002 0.000 0.241 225 V C 2.620 178.673 176.094 -0.068 0.000 1.034 225 V CA 1.558 63.797 62.300 -0.103 0.000 1.037 225 V CB -0.722 31.054 31.823 -0.080 0.000 0.682 225 V HN 0.451 nan 8.190 nan 0.000 0.463 226 E N 0.198 120.341 120.200 -0.096 0.000 2.051 226 E HA -0.120 4.231 4.350 0.002 0.000 0.189 226 E C 2.269 178.786 176.600 -0.137 0.000 0.979 226 E CA 1.176 57.525 56.400 -0.085 0.000 0.803 226 E CB -0.172 29.521 29.700 -0.012 0.000 0.761 226 E HN 0.340 nan 8.360 nan 0.000 0.451 227 V N 1.490 121.240 119.914 -0.275 0.000 2.332 227 V HA -0.253 3.868 4.120 0.002 0.000 0.248 227 V C 1.911 177.953 176.094 -0.086 0.000 1.055 227 V CA 1.771 63.928 62.300 -0.238 0.000 1.038 227 V CB -0.596 31.033 31.823 -0.323 0.000 0.651 227 V HN 0.386 nan 8.190 nan 0.000 0.450 228 H N -0.521 118.462 119.070 -0.145 0.000 2.555 228 H HA 0.079 4.636 4.556 0.002 0.000 0.269 228 H C 1.196 176.477 175.328 -0.078 0.000 0.988 228 H CA 0.576 56.567 56.048 -0.095 0.000 1.178 228 H CB 0.267 29.983 29.762 -0.076 0.000 1.373 228 H HN 0.462 nan 8.280 nan 0.000 0.588 229 N N 0.586 119.301 118.700 0.025 0.000 2.187 229 N HA 0.091 4.832 4.740 0.002 0.000 0.212 229 N C 0.050 175.541 175.510 -0.032 0.000 1.152 229 N CA -0.022 53.025 53.050 -0.005 0.000 0.872 229 N CB 1.380 39.864 38.487 -0.006 0.000 1.025 229 N HN 0.179 nan 8.380 nan 0.000 0.514 230 L N 1.482 122.675 121.223 -0.051 0.000 2.483 230 L HA 0.032 4.373 4.340 0.002 0.000 0.275 230 L C 0.596 177.433 176.870 -0.055 0.000 1.220 230 L CA 0.340 55.144 54.840 -0.061 0.000 0.833 230 L CB 0.409 42.425 42.059 -0.072 0.000 1.102 230 L HN -0.128 nan 8.230 nan 0.000 0.490 231 Q N 3.070 122.838 119.800 -0.052 0.000 2.425 231 Q HA 0.236 4.577 4.340 0.002 0.000 0.254 231 Q C -1.869 174.105 176.000 -0.044 0.000 1.032 231 Q CA -1.817 53.960 55.803 -0.044 0.000 0.798 231 Q CB 1.573 30.289 28.738 -0.038 0.000 1.210 231 Q HN 0.327 nan 8.270 nan 0.000 0.491 232 P HA -0.244 nan 4.420 nan 0.000 0.216 232 P C 1.193 178.472 177.300 -0.035 0.000 1.153 232 P CA 1.399 64.474 63.100 -0.042 0.000 0.858 232 P CB 0.349 32.023 31.700 -0.043 0.000 0.789 233 E N 1.448 121.630 120.200 -0.031 0.000 2.187 233 E HA -0.238 4.113 4.350 0.002 0.000 0.199 233 E C 1.342 177.927 176.600 -0.025 0.000 1.004 233 E CA 1.664 58.049 56.400 -0.025 0.000 0.813 233 E CB -0.838 28.849 29.700 -0.022 0.000 0.736 233 E HN 0.493 nan 8.360 nan 0.000 0.468 234 K N -0.016 120.366 120.400 -0.030 0.000 2.438 234 K HA 0.296 4.617 4.320 0.002 0.000 0.206 234 K C 0.002 176.580 176.600 -0.037 0.000 1.081 234 K CA -0.147 56.123 56.287 -0.030 0.000 1.053 234 K CB 1.013 33.496 32.500 -0.028 0.000 0.908 234 K HN -0.103 nan 8.250 nan 0.000 0.556 235 V N 2.691 122.579 119.914 -0.043 0.000 2.347 235 V HA 0.101 4.222 4.120 0.002 0.000 0.280 235 V C 0.655 176.720 176.094 -0.048 0.000 1.021 235 V CA -0.378 61.891 62.300 -0.052 0.000 0.847 235 V CB 1.333 33.120 31.823 -0.061 0.000 0.990 235 V HN 0.229 nan 8.190 nan 0.000 0.444 236 Q N 3.381 123.151 119.800 -0.050 0.000 2.089 236 Q HA 0.081 4.422 4.340 0.002 0.000 0.195 236 Q C 0.533 176.502 176.000 -0.051 0.000 0.963 236 Q CA 1.297 57.074 55.803 -0.044 0.000 0.834 236 Q CB 0.440 29.155 28.738 -0.040 0.000 0.906 236 Q HN 0.821 nan 8.270 nan 0.000 0.452 237 T N -0.099 114.408 114.554 -0.077 0.000 2.956 237 T HA 0.467 4.818 4.350 0.002 0.000 0.312 237 T C -1.755 172.862 174.700 -0.138 0.000 1.151 237 T CA -0.673 61.369 62.100 -0.097 0.000 1.024 237 T CB 1.470 70.264 68.868 -0.124 0.000 1.140 237 T HN 0.132 nan 8.240 nan 0.000 0.473 238 L N 2.720 123.879 121.223 -0.106 0.000 2.280 238 L HA 0.576 4.917 4.340 0.002 0.000 0.287 238 L C -0.043 176.667 176.870 -0.267 0.000 1.023 238 L CA -0.288 54.474 54.840 -0.131 0.000 0.819 238 L CB 0.934 43.014 42.059 0.036 0.000 1.212 238 L HN 0.707 nan 8.230 nan 0.000 0.420 239 E N 4.520 124.473 120.200 -0.411 0.000 2.081 239 E HA 0.584 4.935 4.350 0.002 0.000 0.276 239 E C -0.857 175.491 176.600 -0.420 0.000 0.950 239 E CA -0.722 55.400 56.400 -0.463 0.000 0.776 239 E CB 1.144 30.573 29.700 -0.452 0.000 1.094 239 E HN 0.808 nan 8.360 nan 0.000 0.402 240 A N 5.087 127.684 122.820 -0.371 0.000 2.362 240 A HA 0.241 4.562 4.320 0.002 0.000 0.276 240 A C -1.149 176.482 177.584 0.077 0.000 1.153 240 A CA -0.442 51.514 52.037 -0.134 0.000 0.813 240 A CB 0.244 19.260 19.000 0.027 0.000 1.081 240 A HN 0.613 nan 8.150 nan 0.000 0.507 241 W N 3.068 124.330 121.300 -0.063 0.000 2.278 241 W HA 0.454 5.114 4.660 0.000 0.000 0.317 241 W C -0.777 175.708 176.519 -0.056 0.000 1.030 241 W CA -1.088 56.214 57.345 -0.073 0.000 1.334 241 W CB 1.046 30.432 29.460 -0.124 0.000 1.215 241 W HN 0.348 nan 8.180 nan 0.000 0.405 242 V N 6.691 126.705 119.914 0.167 0.000 2.353 242 V HA 0.179 4.300 4.120 0.002 0.000 0.264 242 V C 0.412 176.543 176.094 0.061 0.000 1.049 242 V CA -0.661 61.693 62.300 0.090 0.000 0.896 242 V CB 0.365 32.229 31.823 0.069 0.000 1.025 242 V HN 0.114 nan 8.190 nan 0.000 0.475 243 I N 4.981 125.568 120.570 0.028 0.000 2.337 243 I HA 0.272 4.443 4.170 0.002 0.000 0.291 243 I C 0.880 176.989 176.117 -0.014 0.000 1.046 243 I CA -0.047 61.250 61.300 -0.004 0.000 1.324 243 I CB -0.210 37.789 38.000 -0.002 0.000 1.409 243 I HN 0.578 nan 8.210 nan 0.000 0.494 244 H N 4.076 122.988 119.070 -0.263 0.000 2.615 244 H HA 0.124 4.681 4.556 0.001 0.000 0.363 244 H C 1.116 176.397 175.328 -0.078 0.000 1.148 244 H CA 0.029 55.951 56.048 -0.210 0.000 1.401 244 H CB 1.393 30.913 29.762 -0.404 0.000 1.461 244 H HN 0.779 nan 8.280 nan 0.000 0.588 245 G N 1.820 110.662 108.800 0.070 0.000 2.464 245 G HA2 -0.013 3.948 3.960 0.002 0.000 0.217 245 G HA3 -0.013 3.948 3.960 0.002 0.000 0.217 245 G C 0.786 175.742 174.900 0.094 0.000 1.138 245 G CA 0.558 45.694 45.100 0.060 0.000 0.793 245 G HN 0.668 nan 8.290 nan 0.000 0.539 246 G N -2.211 106.681 108.800 0.154 0.000 2.667 246 G HA2 0.466 4.427 3.960 0.002 0.000 0.310 246 G HA3 0.466 4.427 3.960 0.002 0.000 0.310 246 G C 0.916 175.938 174.900 0.204 0.000 1.259 246 G CA 0.399 45.590 45.100 0.152 0.000 1.019 246 G HN 0.383 nan 8.290 nan 0.000 0.496 247 R N -0.888 119.690 120.500 0.130 0.000 2.092 247 R HA 0.172 4.513 4.340 0.002 0.000 0.231 247 R C 1.113 177.443 176.300 0.049 0.000 1.119 247 R CA 2.150 58.307 56.100 0.094 0.000 0.970 247 R CB -1.146 29.169 30.300 0.025 0.000 0.864 247 R HN 0.892 nan 8.270 nan 0.000 0.440 248 E N -0.718 119.499 120.200 0.030 0.000 2.412 248 E HA 0.514 4.865 4.350 0.002 0.000 0.279 248 E C -1.862 174.770 176.600 0.053 0.000 0.984 248 E CA -0.448 55.856 56.400 -0.160 0.000 0.788 248 E CB 1.978 31.539 29.700 -0.232 0.000 1.277 248 E HN 0.362 nan 8.360 nan 0.000 0.455 249 D N -0.466 119.969 120.400 0.058 0.000 2.738 249 D HA 0.179 4.820 4.640 0.002 0.000 0.308 249 D C -0.859 175.510 176.300 0.115 0.000 1.311 249 D CA -0.350 53.734 54.000 0.140 0.000 0.799 249 D CB 0.749 41.710 40.800 0.268 0.000 1.332 249 D HN 0.390 nan 8.370 nan 0.000 0.441 250 S N -1.162 114.608 115.700 0.117 0.000 2.526 250 S HA 0.372 4.843 4.470 0.002 0.000 0.245 250 S C -0.347 174.333 174.600 0.134 0.000 1.103 250 S CA -0.821 57.438 58.200 0.098 0.000 1.095 250 S CB -0.379 62.852 63.200 0.051 0.000 0.826 250 S HN 0.449 nan 8.310 nan 0.000 0.468 251 R N 1.269 121.898 120.500 0.214 0.000 2.338 251 R HA 0.362 4.703 4.340 0.002 0.000 0.317 251 R C -1.256 175.192 176.300 0.247 0.000 0.968 251 R CA -0.651 55.565 56.100 0.193 0.000 0.849 251 R CB 0.887 31.282 30.300 0.158 0.000 1.128 251 R HN 0.187 nan 8.270 nan 0.000 0.448 252 D N 4.391 124.886 120.400 0.159 0.000 2.483 252 D HA 0.052 4.693 4.640 0.002 0.000 0.220 252 D C 0.842 177.215 176.300 0.121 0.000 1.173 252 D CA -0.100 53.990 54.000 0.150 0.000 0.964 252 D CB 0.589 41.452 40.800 0.105 0.000 1.046 252 D HN 0.506 nan 8.370 nan 0.000 0.517 253 L N 2.002 123.302 121.223 0.128 0.000 2.549 253 L HA -0.090 4.251 4.340 0.002 0.000 0.229 253 L C 1.960 178.874 176.870 0.073 0.000 1.158 253 L CA 0.174 55.033 54.840 0.032 0.000 0.842 253 L CB -0.115 41.862 42.059 -0.138 0.000 0.952 253 L HN 0.482 nan 8.230 nan 0.000 0.452 254 c N -0.286 118.379 118.600 0.109 0.000 2.491 254 c HA -0.041 4.530 4.570 0.002 0.000 0.277 254 c C 2.255 176.414 174.090 0.115 0.000 1.455 254 c CA 0.155 56.560 56.329 0.126 0.000 1.758 254 c CB -0.644 41.941 42.510 0.125 0.000 1.745 254 c HN 0.526 nan 8.230 nan 0.000 0.558 255 Q N 0.425 120.278 119.800 0.088 0.000 2.282 255 Q HA 0.118 4.459 4.340 0.002 0.000 0.206 255 Q C 0.356 176.391 176.000 0.058 0.000 0.878 255 Q CA 0.160 56.005 55.803 0.071 0.000 0.944 255 Q CB -0.272 28.504 28.738 0.062 0.000 1.100 255 Q HN 0.696 nan 8.270 nan 0.000 0.509 256 D N 1.906 122.341 120.400 0.059 0.000 2.488 256 D HA -0.034 4.607 4.640 0.002 0.000 0.238 256 D C -1.656 174.677 176.300 0.054 0.000 1.138 256 D CA -1.418 52.612 54.000 0.050 0.000 0.873 256 D CB 1.712 42.539 40.800 0.046 0.000 1.183 256 D HN -0.095 nan 8.370 nan 0.000 0.458 257 P HA -0.151 nan 4.420 nan 0.000 0.217 257 P C 1.332 178.672 177.300 0.066 0.000 1.148 257 P CA 1.744 64.871 63.100 0.046 0.000 0.828 257 P CB -0.006 31.717 31.700 0.039 0.000 0.783 258 T N -3.983 110.630 114.554 0.098 0.000 2.985 258 T HA -0.032 4.319 4.350 0.002 0.000 0.266 258 T C 1.721 176.533 174.700 0.186 0.000 1.076 258 T CA 0.666 62.875 62.100 0.182 0.000 1.135 258 T CB -0.787 68.208 68.868 0.212 0.000 0.890 258 T HN -0.099 nan 8.240 nan 0.000 0.480 259 I N 1.061 121.693 120.570 0.103 0.000 2.406 259 I HA 0.041 4.212 4.170 0.002 0.000 0.249 259 I C 2.380 178.444 176.117 -0.088 0.000 1.122 259 I CA 0.927 62.251 61.300 0.040 0.000 1.431 259 I CB -0.770 37.303 38.000 0.120 0.000 1.087 259 I HN 0.191 nan 8.210 nan 0.000 0.424 260 K N 0.928 121.307 120.400 -0.035 0.000 2.147 260 K HA -0.194 4.127 4.320 0.002 0.000 0.205 260 K C 1.863 178.383 176.600 -0.135 0.000 1.049 260 K CA 1.014 57.253 56.287 -0.079 0.000 0.936 260 K CB -0.414 32.075 32.500 -0.018 0.000 0.722 260 K HN 0.482 nan 8.250 nan 0.000 0.446 261 E N 0.855 121.015 120.200 -0.067 0.000 2.031 261 E HA -0.195 4.156 4.350 0.002 0.000 0.193 261 E C 1.992 178.490 176.600 -0.171 0.000 0.994 261 E CA 0.913 57.294 56.400 -0.031 0.000 0.800 261 E CB -0.129 29.647 29.700 0.126 0.000 0.752 261 E HN 0.085 nan 8.360 nan 0.000 0.447 262 L N 1.813 122.815 121.223 -0.368 0.000 2.012 262 L HA -0.217 4.123 4.340 0.002 0.000 0.210 262 L C 2.313 178.683 176.870 -0.833 0.000 1.073 262 L CA 2.461 56.818 54.840 -0.806 0.000 0.748 262 L CB -0.746 40.643 42.059 -1.116 0.000 0.891 262 L HN 0.307 nan 8.230 nan 0.000 0.431 263 E N -1.184 118.404 120.200 -1.020 0.000 2.085 263 E HA -0.279 4.072 4.350 0.002 0.000 0.194 263 E C 2.244 178.570 176.600 -0.457 0.000 0.994 263 E CA 1.478 57.241 56.400 -1.061 0.000 0.801 263 E CB -0.236 29.071 29.700 -0.654 0.000 0.743 263 E HN 0.616 nan 8.360 nan 0.000 0.453 264 S N -0.123 115.394 115.700 -0.305 0.000 2.368 264 S HA -0.120 4.350 4.470 0.002 0.000 0.224 264 S C 2.010 176.509 174.600 -0.170 0.000 1.029 264 S CA 1.069 59.164 58.200 -0.175 0.000 0.988 264 S CB -0.278 62.854 63.200 -0.113 0.000 0.838 264 S HN 0.344 nan 8.310 nan 0.000 0.462 265 I N 1.337 121.784 120.570 -0.205 0.000 2.142 265 I HA -0.154 4.017 4.170 0.002 0.000 0.240 265 I C 2.234 178.228 176.117 -0.205 0.000 1.078 265 I CA 0.961 62.149 61.300 -0.186 0.000 1.343 265 I CB -0.342 37.552 38.000 -0.177 0.000 1.046 265 I HN 0.328 nan 8.210 nan 0.000 0.405 266 I N 0.937 121.359 120.570 -0.246 0.000 2.179 266 I HA -0.271 3.900 4.170 0.002 0.000 0.242 266 I C 2.900 178.954 176.117 -0.105 0.000 1.088 266 I CA 2.092 63.291 61.300 -0.168 0.000 1.357 266 I CB -1.300 36.626 38.000 -0.122 0.000 1.051 266 I HN 0.345 nan 8.210 nan 0.000 0.409 267 S N 0.603 116.243 115.700 -0.101 0.000 2.399 267 S HA -0.175 4.296 4.470 0.002 0.000 0.231 267 S C 1.875 176.436 174.600 -0.065 0.000 1.022 267 S CA 0.842 59.009 58.200 -0.056 0.000 0.983 267 S CB -0.463 62.712 63.200 -0.043 0.000 0.803 267 S HN 0.413 nan 8.310 nan 0.000 0.480 268 K N 0.778 121.125 120.400 -0.087 0.000 2.439 268 K HA 0.146 4.467 4.320 0.002 0.000 0.197 268 K C 1.689 178.233 176.600 -0.092 0.000 1.041 268 K CA 0.420 56.658 56.287 -0.082 0.000 0.970 268 K CB -0.018 32.430 32.500 -0.087 0.000 0.773 268 K HN 0.364 nan 8.250 nan 0.000 0.479 269 R N 0.892 121.328 120.500 -0.108 0.000 2.356 269 R HA 0.084 4.425 4.340 0.002 0.000 0.234 269 R C -0.273 175.983 176.300 -0.074 0.000 0.929 269 R CA -0.069 55.966 56.100 -0.107 0.000 1.084 269 R CB -0.026 30.188 30.300 -0.143 0.000 1.105 269 R HN 0.134 nan 8.270 nan 0.000 0.515 270 N N 0.800 119.464 118.700 -0.058 0.000 2.735 270 N HA -0.185 4.556 4.740 0.002 0.000 0.248 270 N C -0.890 174.598 175.510 -0.036 0.000 1.083 270 N CA 1.094 54.119 53.050 -0.041 0.000 0.703 270 N CB -1.245 37.220 38.487 -0.037 0.000 1.005 270 N HN 0.328 nan 8.380 nan 0.000 0.550 271 I N 0.377 120.925 120.570 -0.036 0.000 2.530 271 I HA 0.176 4.347 4.170 0.002 0.000 0.297 271 I C 0.620 176.739 176.117 0.003 0.000 1.011 271 I CA -0.753 60.532 61.300 -0.024 0.000 1.107 271 I CB 1.724 39.705 38.000 -0.032 0.000 1.285 271 I HN -0.092 nan 8.210 nan 0.000 0.436 272 Q N 3.959 123.762 119.800 0.004 0.000 2.332 272 Q HA 0.248 4.589 4.340 0.002 0.000 0.263 272 Q C -1.133 174.910 176.000 0.072 0.000 0.979 272 Q CA 0.021 55.840 55.803 0.026 0.000 0.885 272 Q CB 1.154 29.889 28.738 -0.006 0.000 1.218 272 Q HN 0.377 nan 8.270 nan 0.000 0.405 273 F N 1.537 121.450 119.950 -0.061 0.000 2.436 273 F HA 0.403 4.931 4.527 0.001 0.000 0.340 273 F C -0.367 175.406 175.800 -0.045 0.000 1.113 273 F CA -0.451 57.510 58.000 -0.065 0.000 1.022 273 F CB 1.613 40.572 39.000 -0.068 0.000 1.128 273 F HN 0.394 nan 8.300 nan 0.000 0.466 274 S N 5.604 120.843 115.700 -0.768 0.000 2.526 274 S HA 0.713 5.184 4.470 0.002 0.000 0.293 274 S C -1.514 172.560 174.600 -0.877 0.000 1.092 274 S CA -0.500 57.350 58.200 -0.584 0.000 0.980 274 S CB 1.125 64.145 63.200 -0.299 0.000 1.048 274 S HN 0.912 nan 8.310 nan 0.000 0.483 275 c N 4.737 123.058 118.600 -0.465 0.000 2.547 275 c HA 0.756 5.327 4.570 0.002 0.000 0.313 275 c C -1.346 172.727 174.090 -0.027 0.000 1.191 275 c CA -0.504 55.673 56.329 -0.252 0.000 1.474 275 c CB 0.581 43.049 42.510 -0.070 0.000 2.081 275 c HN 0.994 nan 8.230 nan 0.000 0.476 276 K N 4.274 124.717 120.400 0.072 0.000 2.427 276 K HA 0.411 4.732 4.320 0.002 0.000 0.252 276 K C -0.903 175.743 176.600 0.076 0.000 0.931 276 K CA -0.549 55.789 56.287 0.086 0.000 0.793 276 K CB 1.543 34.108 32.500 0.108 0.000 1.211 276 K HN 0.660 nan 8.250 nan 0.000 0.426 277 N N 3.328 122.057 118.700 0.049 0.000 2.430 277 N HA 0.193 4.934 4.740 0.002 0.000 0.265 277 N C -0.598 174.809 175.510 -0.171 0.000 1.100 277 N CA 0.056 53.104 53.050 -0.003 0.000 0.961 277 N CB 0.748 39.251 38.487 0.026 0.000 1.075 277 N HN 0.322 nan 8.380 nan 0.000 0.478 278 I N 2.990 123.401 120.570 -0.266 0.000 2.474 278 I HA 0.332 4.503 4.170 0.002 0.000 0.294 278 I C -0.455 175.364 176.117 -0.497 0.000 1.005 278 I CA -0.741 60.380 61.300 -0.299 0.000 1.113 278 I CB 0.809 38.639 38.000 -0.284 0.000 1.289 278 I HN 0.315 nan 8.210 nan 0.000 0.436 279 Y N 4.260 124.477 120.300 -0.138 0.000 2.341 279 Y HA 0.466 5.017 4.550 0.001 0.000 0.338 279 Y C 0.660 176.526 175.900 -0.057 0.000 0.965 279 Y CA -0.978 57.066 58.100 -0.093 0.000 1.108 279 Y CB 1.408 39.792 38.460 -0.126 0.000 1.180 279 Y HN 0.487 nan 8.280 nan 0.000 0.458 280 R N 3.488 124.037 120.500 0.083 0.000 2.539 280 R HA 0.483 4.824 4.340 0.002 0.000 0.275 280 R C -2.330 174.008 176.300 0.064 0.000 1.077 280 R CA -1.438 54.696 56.100 0.057 0.000 1.097 280 R CB -0.155 30.172 30.300 0.046 0.000 1.018 280 R HN 0.365 nan 8.270 nan 0.000 0.483 281 P HA 0.000 nan 4.420 nan 0.000 0.216 281 P CA 0.000 63.115 63.100 0.025 0.000 0.800 281 P CB 0.000 31.706 31.700 0.010 0.000 0.726