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 3cah_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSFTRNIVGR DGLcVDVRNG YDTDGTPLQL WPcGTQRNQR WTFDSDDTIR DATA SEQUENCE SMGKcMTANG LNNGSNIVIF NcSTAAENAI KWEVPIDGSI INPSSGLVMT DATA SEQUENCE APRAASRTIL LLEDNIYAAS QGWTVTNNVK PIVASIVGYK EMcLQSNGEN DATA SEQUENCE NGVWMEDcEA TSLQQQWALY GDRTIRVNST RGLcVTTNGY NSKDLIIILK DATA SEQUENCE cQGLPSQRWF FNSDGAIVNP KSRLVMDVRA SNVSLREIII FPATGNPNQQ DATA SEQUENCE WVTQVLP 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.805 174.700 0.175 0.000 1.109 1 T CA 0.000 62.179 62.100 0.132 0.000 1.349 1 T CB 0.000 68.951 68.868 0.138 0.000 0.612 2 S N 0.186 115.996 115.700 0.184 0.000 2.569 2 S HA 0.998 5.463 4.470 -0.008 0.000 0.280 2 S C -0.916 173.851 174.600 0.279 0.000 1.111 2 S CA -0.588 57.719 58.200 0.179 0.000 0.887 2 S CB 1.442 64.688 63.200 0.077 0.000 1.095 2 S HN 2.006 nan 8.310 nan 0.000 0.476 3 F N -1.483 118.554 119.950 0.145 0.000 2.631 3 F HA 0.849 5.371 4.527 -0.007 0.000 0.308 3 F C -1.059 174.865 175.800 0.206 0.000 1.097 3 F CA -0.782 57.297 58.000 0.132 0.000 0.952 3 F CB 1.318 40.373 39.000 0.093 0.000 1.307 3 F HN 0.545 nan 8.300 nan 0.000 0.450 4 T N 3.159 117.856 114.554 0.237 0.000 2.841 4 T HA 0.771 5.116 4.350 -0.008 0.000 0.283 4 T C -0.707 174.147 174.700 0.257 0.000 1.000 4 T CA -0.851 61.358 62.100 0.181 0.000 0.977 4 T CB 1.658 70.589 68.868 0.105 0.000 0.979 4 T HN 0.592 nan 8.240 nan 0.000 0.446 5 R N 1.757 122.435 120.500 0.296 0.000 2.781 5 R HA 0.481 4.817 4.340 -0.008 0.000 0.269 5 R C -0.866 175.624 176.300 0.315 0.000 1.025 5 R CA -0.985 55.285 56.100 0.283 0.000 0.914 5 R CB 1.077 31.547 30.300 0.283 0.000 1.236 5 R HN 0.524 nan 8.270 nan 0.000 0.465 6 N N -0.005 118.852 118.700 0.262 0.000 2.434 6 N HA 0.479 5.215 4.740 -0.008 0.000 0.266 6 N C -0.501 175.197 175.510 0.314 0.000 1.223 6 N CA -0.181 53.052 53.050 0.306 0.000 0.972 6 N CB 0.715 39.330 38.487 0.214 0.000 1.207 6 N HN 0.309 nan 8.380 nan 0.000 0.525 7 I N 0.939 121.693 120.570 0.307 0.000 2.439 7 I HA 0.274 4.440 4.170 -0.008 0.000 0.283 7 I C -0.972 175.306 176.117 0.268 0.000 1.023 7 I CA -0.817 60.609 61.300 0.210 0.000 1.100 7 I CB 1.324 39.312 38.000 -0.019 0.000 1.238 7 I HN 0.045 nan 8.210 nan 0.000 0.445 8 V N 5.468 125.544 119.914 0.269 0.000 2.481 8 V HA 0.785 4.901 4.120 -0.008 0.000 0.286 8 V C 0.656 176.919 176.094 0.282 0.000 1.042 8 V CA -0.076 62.369 62.300 0.242 0.000 0.928 8 V CB 1.173 33.077 31.823 0.134 0.000 0.986 8 V HN 0.949 nan 8.190 nan 0.000 0.462 9 G N 3.456 112.367 108.800 0.184 0.000 3.253 9 G HA2 0.395 4.350 3.960 -0.008 0.000 0.175 9 G HA3 0.395 4.350 3.960 -0.008 0.000 0.175 9 G C -0.334 174.439 174.900 -0.212 0.000 1.098 9 G CA -1.021 43.914 45.100 -0.274 0.000 0.790 9 G HN 0.608 nan 8.290 nan 0.000 0.648 10 R N 0.442 120.718 120.500 -0.374 0.000 2.494 10 R HA 0.098 4.433 4.340 -0.008 0.000 0.291 10 R C -0.233 176.052 176.300 -0.026 0.000 0.953 10 R CA 1.195 57.182 56.100 -0.188 0.000 1.098 10 R CB -0.158 30.039 30.300 -0.173 0.000 0.911 10 R HN 0.488 nan 8.270 nan 0.000 0.407 11 D N 2.673 123.079 120.400 0.010 0.000 3.039 11 D HA -0.196 4.440 4.640 -0.008 0.000 0.222 11 D C 0.743 177.209 176.300 0.277 0.000 1.179 11 D CA 1.958 56.000 54.000 0.069 0.000 0.880 11 D CB -1.188 39.620 40.800 0.014 0.000 1.115 11 D HN 0.970 nan 8.370 nan 0.000 0.416 12 G N -1.570 107.417 108.800 0.311 0.000 2.162 12 G HA2 -0.333 3.623 3.960 -0.008 0.000 0.260 12 G HA3 -0.333 3.623 3.960 -0.008 0.000 0.260 12 G C 0.419 175.381 174.900 0.102 0.000 0.976 12 G CA 0.502 45.715 45.100 0.189 0.000 0.655 12 G HN 0.529 nan 8.290 nan 0.000 0.533 13 L N -0.625 120.662 121.223 0.107 0.000 2.456 13 L HA 0.556 4.892 4.340 -0.008 0.000 0.257 13 L C 0.993 177.969 176.870 0.176 0.000 1.162 13 L CA -0.809 54.096 54.840 0.108 0.000 0.808 13 L CB 0.966 43.082 42.059 0.096 0.000 1.136 13 L HN 0.226 nan 8.230 nan 0.000 0.466 14 c N 0.503 119.231 118.600 0.213 0.000 2.454 14 c HA 0.445 5.010 4.570 -0.008 0.000 0.336 14 c C 0.171 174.442 174.090 0.301 0.000 1.189 14 c CA -0.793 55.696 56.329 0.266 0.000 1.877 14 c CB 1.732 44.389 42.510 0.246 0.000 2.348 14 c HN 0.418 nan 8.230 nan 0.000 0.508 15 V N 3.547 123.625 119.914 0.273 0.000 2.479 15 V HA 0.220 4.335 4.120 -0.008 0.000 0.281 15 V C 0.129 176.454 176.094 0.385 0.000 1.031 15 V CA 0.835 63.240 62.300 0.175 0.000 1.038 15 V CB 0.417 32.109 31.823 -0.218 0.000 0.981 15 V HN 0.847 nan 8.190 nan 0.000 0.478 16 D N 3.945 124.531 120.400 0.310 0.000 2.964 16 D HA 0.282 4.918 4.640 -0.008 0.000 0.234 16 D C -0.919 175.483 176.300 0.169 0.000 1.223 16 D CA -0.420 53.732 54.000 0.253 0.000 0.889 16 D CB 2.629 43.563 40.800 0.222 0.000 1.609 16 D HN 0.262 nan 8.370 nan 0.000 0.523 17 V N 4.387 124.366 119.914 0.108 0.000 2.439 17 V HA 0.190 4.305 4.120 -0.008 0.000 0.271 17 V C 1.156 177.203 176.094 -0.080 0.000 1.040 17 V CA -0.296 62.027 62.300 0.038 0.000 1.002 17 V CB 0.617 32.432 31.823 -0.013 0.000 1.000 17 V HN 0.444 nan 8.190 nan 0.000 0.477 18 R N 5.412 125.859 120.500 -0.089 0.000 2.502 18 R HA 0.012 4.347 4.340 -0.008 0.000 0.292 18 R C 0.878 176.962 176.300 -0.360 0.000 0.998 18 R CA 0.392 56.371 56.100 -0.201 0.000 1.056 18 R CB -0.058 30.161 30.300 -0.135 0.000 0.939 18 R HN 0.896 nan 8.270 nan 0.000 0.411 19 N N 2.529 120.935 118.700 -0.490 0.000 2.900 19 N HA -0.207 4.528 4.740 -0.008 0.000 0.240 19 N C 0.666 175.874 175.510 -0.503 0.000 0.953 19 N CA 1.470 54.125 53.050 -0.659 0.000 0.950 19 N CB -1.414 36.372 38.487 -1.167 0.000 1.102 19 N HN 0.979 nan 8.380 nan 0.000 0.593 20 G N -0.587 108.035 108.800 -0.298 0.000 2.168 20 G HA2 -0.379 3.577 3.960 -0.008 0.000 0.257 20 G HA3 -0.379 3.577 3.960 -0.008 0.000 0.257 20 G C 0.022 174.954 174.900 0.053 0.000 0.997 20 G CA 0.642 45.669 45.100 -0.122 0.000 0.708 20 G HN 0.634 nan 8.290 nan 0.000 0.520 21 Y N 0.653 120.895 120.300 -0.098 0.000 2.346 21 Y HA 0.287 4.833 4.550 -0.006 0.000 0.330 21 Y C 1.442 177.292 175.900 -0.084 0.000 1.178 21 Y CA -0.332 57.719 58.100 -0.083 0.000 1.331 21 Y CB 0.800 39.218 38.460 -0.069 0.000 1.253 21 Y HN 0.286 nan 8.280 nan 0.000 0.529 22 D N -0.337 120.098 120.400 0.058 0.000 2.368 22 D HA -0.029 4.607 4.640 -0.008 0.000 0.218 22 D C 0.410 176.680 176.300 -0.050 0.000 1.112 22 D CA -0.237 53.752 54.000 -0.020 0.000 0.834 22 D CB -0.470 40.295 40.800 -0.058 0.000 0.953 22 D HN 0.441 nan 8.370 nan 0.000 0.505 23 T N -1.169 113.363 114.554 -0.037 0.000 2.928 23 T HA 0.056 4.402 4.350 -0.008 0.000 0.305 23 T C 0.212 174.855 174.700 -0.094 0.000 1.035 23 T CA -0.648 61.404 62.100 -0.080 0.000 1.145 23 T CB 0.686 69.514 68.868 -0.066 0.000 0.963 23 T HN -0.133 nan 8.240 nan 0.000 0.545 24 D N 2.448 122.717 120.400 -0.218 0.000 2.533 24 D HA 0.321 4.956 4.640 -0.008 0.000 0.236 24 D C 1.561 177.820 176.300 -0.069 0.000 1.137 24 D CA 1.833 55.607 54.000 -0.378 0.000 0.867 24 D CB 0.252 40.503 40.800 -0.914 0.000 1.170 24 D HN 1.073 nan 8.370 nan 0.000 0.474 25 G N 1.940 110.833 108.800 0.156 0.000 2.175 25 G HA2 -0.277 3.679 3.960 -0.008 0.000 0.244 25 G HA3 -0.277 3.679 3.960 -0.008 0.000 0.244 25 G C 0.577 175.556 174.900 0.132 0.000 0.982 25 G CA 0.264 45.497 45.100 0.221 0.000 0.641 25 G HN 0.594 nan 8.290 nan 0.000 0.527 26 T N 4.450 119.064 114.554 0.099 0.000 2.867 26 T HA 0.444 4.790 4.350 -0.008 0.000 0.297 26 T C -1.676 173.071 174.700 0.078 0.000 0.989 26 T CA 0.268 62.417 62.100 0.083 0.000 1.159 26 T CB 1.693 70.610 68.868 0.083 0.000 0.928 26 T HN 0.341 nan 8.240 nan 0.000 0.538 27 P HA 0.299 nan 4.420 nan 0.000 0.281 27 P C -0.409 176.918 177.300 0.044 0.000 1.249 27 P CA -0.622 62.509 63.100 0.051 0.000 0.810 27 P CB 0.870 32.594 31.700 0.039 0.000 1.008 28 L N 1.975 123.222 121.223 0.040 0.000 2.395 28 L HA 0.343 4.679 4.340 -0.008 0.000 0.269 28 L C 1.085 177.979 176.870 0.041 0.000 1.133 28 L CA -0.057 54.807 54.840 0.039 0.000 0.812 28 L CB 0.350 42.383 42.059 -0.042 0.000 1.125 28 L HN 0.541 nan 8.230 nan 0.000 0.452 29 Q N 2.130 121.976 119.800 0.077 0.000 2.626 29 Q HA 0.620 4.955 4.340 -0.008 0.000 0.300 29 Q C -1.509 174.602 176.000 0.184 0.000 0.988 29 Q CA -1.054 54.819 55.803 0.117 0.000 0.761 29 Q CB 1.941 30.744 28.738 0.109 0.000 1.494 29 Q HN 0.435 nan 8.270 nan 0.000 0.439 30 L N 1.153 122.510 121.223 0.224 0.000 2.350 30 L HA 0.552 4.888 4.340 -0.008 0.000 0.275 30 L C -0.651 176.444 176.870 0.374 0.000 1.099 30 L CA -0.416 54.585 54.840 0.268 0.000 0.808 30 L CB 0.784 42.969 42.059 0.210 0.000 1.149 30 L HN 0.571 nan 8.230 nan 0.000 0.442 31 W N 4.139 125.495 121.300 0.094 0.000 3.213 31 W HA 0.303 4.960 4.660 -0.006 0.000 0.318 31 W C -2.799 173.766 176.519 0.075 0.000 1.248 31 W CA -1.741 55.646 57.345 0.070 0.000 1.187 31 W CB 2.281 31.775 29.460 0.056 0.000 1.403 31 W HN 0.179 nan 8.180 nan 0.000 0.556 32 P HA -0.042 nan 4.420 nan 0.000 0.264 32 P C -0.094 177.209 177.300 0.005 0.000 1.183 32 P CA 0.537 63.495 63.100 -0.236 0.000 0.763 32 P CB 0.339 31.789 31.700 -0.416 0.000 0.807 33 c N 3.483 122.114 118.600 0.051 0.000 2.662 33 c HA 0.582 5.148 4.570 -0.008 0.000 0.420 33 c C 1.325 175.475 174.090 0.100 0.000 1.314 33 c CA 0.779 57.173 56.329 0.108 0.000 1.963 33 c CB -0.609 41.953 42.510 0.086 0.000 2.686 33 c HN 0.786 nan 8.230 nan 0.000 0.609 34 G N 0.944 109.820 108.800 0.126 0.000 2.619 34 G HA2 0.529 4.484 3.960 -0.008 0.000 0.305 34 G HA3 0.529 4.484 3.960 -0.008 0.000 0.305 34 G C 0.323 175.274 174.900 0.086 0.000 1.330 34 G CA 0.402 45.562 45.100 0.100 0.000 0.789 34 G HN 0.611 nan 8.290 nan 0.000 0.487 35 T N -1.459 113.133 114.554 0.063 0.000 3.107 35 T HA 0.123 4.469 4.350 -0.008 0.000 0.249 35 T C 0.979 175.692 174.700 0.022 0.000 1.096 35 T CA 0.410 62.535 62.100 0.042 0.000 1.012 35 T CB -0.131 68.757 68.868 0.033 0.000 0.977 35 T HN 0.678 nan 8.240 nan 0.000 0.527 36 Q N 1.223 121.039 119.800 0.027 0.000 2.395 36 Q HA 0.149 4.484 4.340 -0.008 0.000 0.271 36 Q C 0.512 176.481 176.000 -0.051 0.000 1.026 36 Q CA -0.455 55.345 55.803 -0.006 0.000 0.900 36 Q CB 0.810 29.550 28.738 0.004 0.000 1.266 36 Q HN 0.062 nan 8.270 nan 0.000 0.430 37 R N 2.128 122.580 120.500 -0.081 0.000 2.152 37 R HA -0.119 4.216 4.340 -0.008 0.000 0.232 37 R C 1.400 177.558 176.300 -0.237 0.000 1.117 37 R CA 1.320 57.337 56.100 -0.137 0.000 0.981 37 R CB -0.770 29.458 30.300 -0.120 0.000 0.870 37 R HN 0.837 nan 8.270 nan 0.000 0.451 38 N N 0.601 119.180 118.700 -0.202 0.000 2.515 38 N HA -0.107 4.628 4.740 -0.008 0.000 0.191 38 N C 0.758 176.117 175.510 -0.252 0.000 1.182 38 N CA 0.480 53.373 53.050 -0.261 0.000 0.879 38 N CB 0.098 38.485 38.487 -0.166 0.000 0.984 38 N HN 0.356 nan 8.380 nan 0.000 0.453 39 Q N -0.513 119.172 119.800 -0.191 0.000 2.189 39 Q HA 0.230 4.565 4.340 -0.008 0.000 0.223 39 Q C -0.376 175.536 176.000 -0.148 0.000 0.828 39 Q CA -0.338 55.443 55.803 -0.036 0.000 0.967 39 Q CB 0.946 29.758 28.738 0.123 0.000 1.139 39 Q HN 0.125 nan 8.270 nan 0.000 0.497 40 R N 0.140 120.423 120.500 -0.362 0.000 2.229 40 R HA 0.232 4.567 4.340 -0.008 0.000 0.332 40 R C -1.382 174.640 176.300 -0.462 0.000 0.989 40 R CA -0.049 55.915 56.100 -0.227 0.000 0.842 40 R CB 0.262 30.481 30.300 -0.134 0.000 1.119 40 R HN 0.045 nan 8.270 nan 0.000 0.456 41 W N 1.397 122.690 121.300 -0.011 0.000 2.471 41 W HA 0.310 4.966 4.660 -0.006 0.000 0.318 41 W C 0.013 176.462 176.519 -0.118 0.000 1.034 41 W CA -0.537 56.734 57.345 -0.122 0.000 1.224 41 W CB 1.866 31.232 29.460 -0.156 0.000 1.335 41 W HN 0.235 nan 8.180 nan 0.000 0.452 42 T N 4.096 118.618 114.554 -0.053 0.000 2.767 42 T HA 0.414 4.759 4.350 -0.008 0.000 0.284 42 T C -0.860 173.668 174.700 -0.286 0.000 0.973 42 T CA -0.412 61.633 62.100 -0.093 0.000 0.996 42 T CB 0.257 69.081 68.868 -0.074 0.000 0.927 42 T HN 0.019 nan 8.240 nan 0.000 0.456 43 F N 2.892 122.599 119.950 -0.406 0.000 2.391 43 F HA 0.390 4.912 4.527 -0.007 0.000 0.359 43 F C 0.684 176.305 175.800 -0.298 0.000 1.122 43 F CA -0.826 56.919 58.000 -0.425 0.000 1.120 43 F CB 1.019 39.529 39.000 -0.817 0.000 1.142 43 F HN 0.415 nan 8.300 nan 0.000 0.483 44 D N 0.274 120.674 120.400 -0.001 0.000 2.299 44 D HA 0.190 4.825 4.640 -0.008 0.000 0.243 44 D C 0.984 177.346 176.300 0.103 0.000 0.982 44 D CA -0.295 53.736 54.000 0.050 0.000 0.924 44 D CB 1.763 42.578 40.800 0.025 0.000 1.238 44 D HN 0.423 nan 8.370 nan 0.000 0.484 45 S N 0.207 115.972 115.700 0.107 0.000 2.400 45 S HA -0.233 4.232 4.470 -0.008 0.000 0.232 45 S C 1.056 175.708 174.600 0.085 0.000 1.025 45 S CA 1.218 59.483 58.200 0.108 0.000 0.993 45 S CB -0.296 62.959 63.200 0.092 0.000 0.808 45 S HN 0.599 nan 8.310 nan 0.000 0.478 46 D N 0.937 121.377 120.400 0.066 0.000 2.338 46 D HA 0.019 4.655 4.640 -0.008 0.000 0.239 46 D C -0.145 176.187 176.300 0.054 0.000 1.095 46 D CA 0.434 54.464 54.000 0.051 0.000 0.888 46 D CB -0.820 40.003 40.800 0.037 0.000 0.899 46 D HN 0.247 nan 8.370 nan 0.000 0.525 47 D N -0.488 119.962 120.400 0.082 0.000 3.076 47 D HA -0.157 4.478 4.640 -0.008 0.000 0.218 47 D C -0.107 176.265 176.300 0.119 0.000 1.156 47 D CA 1.409 55.472 54.000 0.105 0.000 0.921 47 D CB -2.079 38.766 40.800 0.076 0.000 1.113 47 D HN 0.603 nan 8.370 nan 0.000 0.418 48 T N -1.682 112.922 114.554 0.084 0.000 2.899 48 T HA 0.683 5.028 4.350 -0.008 0.000 0.284 48 T C 0.612 175.287 174.700 -0.041 0.000 1.004 48 T CA -0.726 61.428 62.100 0.089 0.000 1.043 48 T CB 1.927 70.832 68.868 0.060 0.000 1.013 48 T HN 0.174 nan 8.240 nan 0.000 0.518 49 I N 1.609 122.121 120.570 -0.096 0.000 2.468 49 I HA 0.429 4.594 4.170 -0.008 0.000 0.285 49 I C 0.031 176.119 176.117 -0.049 0.000 1.039 49 I CA -0.906 60.167 61.300 -0.378 0.000 1.074 49 I CB 1.760 39.321 38.000 -0.731 0.000 1.228 49 I HN 0.540 nan 8.210 nan 0.000 0.436 50 R N 3.561 124.051 120.500 -0.016 0.000 2.637 50 R HA 0.735 5.070 4.340 -0.008 0.000 0.291 50 R C -0.805 175.413 176.300 -0.137 0.000 0.963 50 R CA -0.802 55.309 56.100 0.019 0.000 0.901 50 R CB 2.540 32.813 30.300 -0.044 0.000 1.160 50 R HN 0.547 nan 8.270 nan 0.000 0.457 51 S N 2.089 117.584 115.700 -0.342 0.000 2.547 51 S HA 0.325 4.791 4.470 -0.008 0.000 0.281 51 S C 0.158 174.543 174.600 -0.359 0.000 1.118 51 S CA -0.553 57.253 58.200 -0.657 0.000 0.947 51 S CB 0.799 63.099 63.200 -1.499 0.000 1.053 51 S HN 0.805 nan 8.310 nan 0.000 0.482 52 M N 3.161 122.588 119.600 -0.289 0.000 2.503 52 M HA -0.229 4.247 4.480 -0.008 0.000 0.199 52 M C 0.991 177.216 176.300 -0.126 0.000 0.466 52 M CA 1.095 56.287 55.300 -0.181 0.000 0.510 52 M CB -2.097 30.403 32.600 -0.168 0.000 1.858 52 M HN 1.337 nan 8.290 nan 0.000 0.799 53 G N -0.383 108.348 108.800 -0.115 0.000 2.184 53 G HA2 -0.275 3.681 3.960 -0.008 0.000 0.264 53 G HA3 -0.275 3.681 3.960 -0.008 0.000 0.264 53 G C 0.094 174.963 174.900 -0.052 0.000 0.975 53 G CA 0.993 46.049 45.100 -0.073 0.000 0.642 53 G HN 0.507 nan 8.290 nan 0.000 0.536 54 K N -1.135 119.232 120.400 -0.055 0.000 2.306 54 K HA 0.676 4.991 4.320 -0.008 0.000 0.236 54 K C -0.425 176.201 176.600 0.044 0.000 1.013 54 K CA -0.672 55.611 56.287 -0.006 0.000 0.857 54 K CB 1.887 34.377 32.500 -0.017 0.000 1.214 54 K HN 0.096 nan 8.250 nan 0.000 0.449 55 c N 1.649 120.315 118.600 0.110 0.000 2.358 55 c HA 0.345 4.910 4.570 -0.008 0.000 0.342 55 c C 0.486 174.702 174.090 0.210 0.000 1.234 55 c CA -0.742 55.679 56.329 0.155 0.000 1.969 55 c CB 0.418 43.024 42.510 0.159 0.000 2.346 55 c HN 0.806 nan 8.230 nan 0.000 0.525 56 M N 3.535 123.251 119.600 0.194 0.000 2.327 56 M HA 0.132 4.607 4.480 -0.008 0.000 0.353 56 M C -0.442 176.033 176.300 0.293 0.000 1.539 56 M CA 1.520 56.853 55.300 0.055 0.000 1.039 56 M CB 0.050 32.353 32.600 -0.494 0.000 1.967 56 M HN 0.801 nan 8.290 nan 0.000 0.459 57 T N 4.741 119.459 114.554 0.273 0.000 2.921 57 T HA 0.590 4.936 4.350 -0.008 0.000 0.297 57 T C -0.754 174.093 174.700 0.246 0.000 1.013 57 T CA -0.689 61.578 62.100 0.277 0.000 0.990 57 T CB 1.627 70.593 68.868 0.163 0.000 1.023 57 T HN 0.749 nan 8.240 nan 0.000 0.447 58 A N 2.973 125.921 122.820 0.213 0.000 2.404 58 A HA 0.406 4.722 4.320 -0.008 0.000 0.273 58 A C 0.620 178.205 177.584 0.001 0.000 1.144 58 A CA -0.356 51.747 52.037 0.109 0.000 0.806 58 A CB -0.229 18.774 19.000 0.005 0.000 1.080 58 A HN 0.670 nan 8.150 nan 0.000 0.509 59 N N 2.369 121.074 118.700 0.008 0.000 3.188 59 N HA 0.426 5.161 4.740 -0.008 0.000 0.279 59 N C 0.303 175.793 175.510 -0.034 0.000 1.213 59 N CA 1.228 54.258 53.050 -0.034 0.000 1.138 59 N CB -0.468 38.023 38.487 0.006 0.000 1.417 59 N HN 1.315 nan 8.380 nan 0.000 0.526 60 G N 0.711 109.477 108.800 -0.057 0.000 2.629 60 G HA2 -0.120 3.835 3.960 -0.008 0.000 0.686 60 G HA3 -0.120 3.835 3.960 -0.008 0.000 0.686 60 G C -0.516 174.355 174.900 -0.048 0.000 1.232 60 G CA -0.689 44.380 45.100 -0.051 0.000 0.803 60 G HN 0.339 nan 8.290 nan 0.000 0.638 61 L N 1.187 122.376 121.223 -0.056 0.000 3.168 61 L HA 0.344 4.679 4.340 -0.008 0.000 0.277 61 L C 0.530 177.370 176.870 -0.049 0.000 1.308 61 L CA -0.405 54.396 54.840 -0.066 0.000 0.976 61 L CB 0.142 42.146 42.059 -0.092 0.000 1.383 61 L HN 0.462 nan 8.230 nan 0.000 0.572 62 N N -0.448 118.232 118.700 -0.032 0.000 2.402 62 N HA 0.246 4.981 4.740 -0.008 0.000 0.294 62 N C -0.340 175.161 175.510 -0.014 0.000 1.203 62 N CA -0.804 52.231 53.050 -0.024 0.000 0.838 62 N CB 0.898 39.373 38.487 -0.021 0.000 1.306 62 N HN -0.017 nan 8.380 nan 0.000 0.510 63 N N 0.337 119.029 118.700 -0.013 0.000 2.434 63 N HA 0.198 4.933 4.740 -0.008 0.000 0.268 63 N C 0.762 176.273 175.510 0.001 0.000 1.256 63 N CA 1.494 54.540 53.050 -0.007 0.000 0.914 63 N CB -0.069 38.412 38.487 -0.010 0.000 1.088 63 N HN 0.765 nan 8.380 nan 0.000 0.478 64 G N 1.558 110.364 108.800 0.009 0.000 2.179 64 G HA2 -0.238 3.718 3.960 -0.008 0.000 0.220 64 G HA3 -0.238 3.718 3.960 -0.008 0.000 0.220 64 G C 0.037 174.948 174.900 0.018 0.000 0.990 64 G CA 0.108 45.217 45.100 0.015 0.000 0.646 64 G HN 0.648 nan 8.290 nan 0.000 0.517 65 S N 1.454 117.162 115.700 0.015 0.000 2.549 65 S HA 0.274 4.740 4.470 -0.008 0.000 0.286 65 S C 0.701 175.319 174.600 0.030 0.000 1.314 65 S CA -0.292 57.918 58.200 0.017 0.000 1.062 65 S CB 0.478 63.682 63.200 0.008 0.000 0.865 65 S HN 0.460 nan 8.310 nan 0.000 0.498 66 N N 1.883 120.601 118.700 0.030 0.000 2.508 66 N HA 0.210 4.945 4.740 -0.008 0.000 0.264 66 N C -0.454 175.085 175.510 0.047 0.000 1.216 66 N CA 0.176 53.249 53.050 0.037 0.000 0.943 66 N CB 0.606 39.115 38.487 0.037 0.000 1.113 66 N HN 0.457 nan 8.380 nan 0.000 0.447 67 I N 1.709 122.302 120.570 0.038 0.000 2.377 67 I HA 0.295 4.461 4.170 -0.008 0.000 0.293 67 I C 0.412 176.547 176.117 0.030 0.000 0.987 67 I CA -0.783 60.538 61.300 0.035 0.000 1.185 67 I CB 1.476 39.444 38.000 -0.055 0.000 1.341 67 I HN 0.203 nan 8.210 nan 0.000 0.455 68 V N 3.953 123.911 119.914 0.073 0.000 3.167 68 V HA 0.612 4.727 4.120 -0.008 0.000 0.310 68 V C -0.800 175.386 176.094 0.153 0.000 1.207 68 V CA -0.943 61.425 62.300 0.112 0.000 1.059 68 V CB 2.157 34.070 31.823 0.149 0.000 1.079 68 V HN 0.535 nan 8.190 nan 0.000 0.446 69 I N 1.401 122.074 120.570 0.171 0.000 2.499 69 I HA 0.766 4.932 4.170 -0.008 0.000 0.296 69 I C -0.784 175.482 176.117 0.247 0.000 0.992 69 I CA -0.356 61.055 61.300 0.186 0.000 1.297 69 I CB 1.141 39.209 38.000 0.113 0.000 1.410 69 I HN 0.742 nan 8.210 nan 0.000 0.507 70 F N 5.854 125.837 119.950 0.054 0.000 2.665 70 F HA 0.294 4.817 4.527 -0.006 0.000 0.308 70 F C -0.234 175.583 175.800 0.028 0.000 1.112 70 F CA -1.004 57.019 58.000 0.037 0.000 0.972 70 F CB 1.011 40.036 39.000 0.041 0.000 1.295 70 F HN 0.460 nan 8.300 nan 0.000 0.440 71 N N 2.866 121.542 118.700 -0.039 0.000 2.301 71 N HA -0.092 4.643 4.740 -0.008 0.000 0.267 71 N C 0.797 176.427 175.510 0.199 0.000 1.304 71 N CA 0.467 53.540 53.050 0.039 0.000 0.851 71 N CB 0.845 39.291 38.487 -0.068 0.000 1.070 71 N HN 0.783 nan 8.380 nan 0.000 0.483 72 c N 2.166 120.835 118.600 0.114 0.000 2.432 72 c HA -0.040 4.525 4.570 -0.008 0.000 0.280 72 c C 2.616 176.759 174.090 0.088 0.000 1.353 72 c CA 0.415 56.808 56.329 0.105 0.000 1.766 72 c CB -0.938 41.610 42.510 0.064 0.000 1.924 72 c HN 0.750 nan 8.230 nan 0.000 0.509 73 S N 0.733 116.479 115.700 0.076 0.000 2.406 73 S HA -0.115 4.350 4.470 -0.008 0.000 0.224 73 S C 2.043 176.688 174.600 0.075 0.000 1.030 73 S CA 1.793 60.028 58.200 0.058 0.000 0.958 73 S CB -0.429 62.794 63.200 0.038 0.000 0.811 73 S HN 0.881 nan 8.310 nan 0.000 0.489 74 T N 0.283 114.913 114.554 0.127 0.000 3.054 74 T HA 0.451 4.797 4.350 -0.008 0.000 0.259 74 T C 0.769 175.567 174.700 0.164 0.000 1.092 74 T CA 0.374 62.569 62.100 0.158 0.000 1.121 74 T CB -0.227 68.762 68.868 0.201 0.000 0.912 74 T HN 0.287 nan 8.240 nan 0.000 0.489 75 A N 1.564 124.491 122.820 0.178 0.000 2.406 75 A HA 0.688 5.003 4.320 -0.008 0.000 0.243 75 A C 0.847 178.395 177.584 -0.059 0.000 1.082 75 A CA -0.204 51.807 52.037 -0.043 0.000 0.786 75 A CB -0.456 18.544 19.000 -0.001 0.000 1.029 75 A HN 0.844 nan 8.150 nan 0.000 0.495 76 A N 0.515 123.258 122.820 -0.127 0.000 2.477 76 A HA 0.487 4.802 4.320 -0.008 0.000 0.246 76 A C 1.379 178.913 177.584 -0.083 0.000 1.078 76 A CA 0.706 52.685 52.037 -0.096 0.000 0.770 76 A CB -0.532 18.398 19.000 -0.116 0.000 1.011 76 A HN 1.462 nan 8.150 nan 0.000 0.494 77 E N 2.521 122.682 120.200 -0.065 0.000 2.085 77 E HA -0.293 4.053 4.350 -0.008 0.000 0.194 77 E C 1.365 177.902 176.600 -0.105 0.000 0.994 77 E CA 1.917 58.279 56.400 -0.064 0.000 0.801 77 E CB -0.967 28.704 29.700 -0.049 0.000 0.743 77 E HN 0.985 nan 8.360 nan 0.000 0.453 78 N N 0.174 118.801 118.700 -0.121 0.000 2.550 78 N HA 0.273 5.008 4.740 -0.008 0.000 0.186 78 N C 1.523 176.891 175.510 -0.238 0.000 1.110 78 N CA 1.339 54.289 53.050 -0.166 0.000 0.912 78 N CB 0.026 38.429 38.487 -0.140 0.000 0.968 78 N HN 0.467 nan 8.380 nan 0.000 0.448 79 A N 0.494 123.193 122.820 -0.203 0.000 2.195 79 A HA 0.274 4.589 4.320 -0.008 0.000 0.210 79 A C 1.751 179.215 177.584 -0.200 0.000 1.165 79 A CA 0.170 52.076 52.037 -0.218 0.000 0.806 79 A CB -0.418 18.492 19.000 -0.151 0.000 0.847 79 A HN 0.485 nan 8.150 nan 0.000 0.482 80 I N -4.588 115.883 120.570 -0.164 0.000 4.082 80 I HA 0.355 4.520 4.170 -0.008 0.000 0.337 80 I C -0.167 175.881 176.117 -0.114 0.000 1.352 80 I CA -0.283 61.010 61.300 -0.012 0.000 1.097 80 I CB 0.305 38.342 38.000 0.063 0.000 1.048 80 I HN -0.153 nan 8.210 nan 0.000 0.393 81 K N 1.528 121.687 120.400 -0.401 0.000 2.156 81 K HA 0.484 4.800 4.320 -0.008 0.000 0.271 81 K C -1.828 174.340 176.600 -0.720 0.000 0.995 81 K CA -0.271 55.811 56.287 -0.342 0.000 0.890 81 K CB 1.254 33.621 32.500 -0.221 0.000 1.073 81 K HN 0.123 nan 8.250 nan 0.000 0.454 82 W N 1.034 122.306 121.300 -0.046 0.000 3.127 82 W HA 0.323 4.979 4.660 -0.008 0.000 0.330 82 W C -0.258 176.261 176.519 0.001 0.000 1.187 82 W CA -0.605 56.712 57.345 -0.047 0.000 1.198 82 W CB 1.589 30.994 29.460 -0.092 0.000 1.408 82 W HN 0.442 nan 8.180 nan 0.000 0.529 83 E N 0.434 120.774 120.200 0.233 0.000 2.378 83 E HA 0.671 5.017 4.350 -0.008 0.000 0.265 83 E C -1.420 175.288 176.600 0.181 0.000 0.932 83 E CA -1.218 55.290 56.400 0.179 0.000 0.795 83 E CB 2.736 32.497 29.700 0.100 0.000 1.296 83 E HN 0.126 nan 8.360 nan 0.000 0.438 84 V N 2.600 122.603 119.914 0.149 0.000 2.315 84 V HA 0.243 4.359 4.120 -0.008 0.000 0.265 84 V C -2.343 173.799 176.094 0.081 0.000 1.019 84 V CA -1.539 60.836 62.300 0.126 0.000 0.824 84 V CB 0.314 32.216 31.823 0.131 0.000 1.072 84 V HN 0.532 nan 8.190 nan 0.000 0.448 85 P HA 0.130 nan 4.420 nan 0.000 0.267 85 P C 1.445 178.728 177.300 -0.030 0.000 1.201 85 P CA -0.082 63.027 63.100 0.015 0.000 0.775 85 P CB 0.688 32.393 31.700 0.008 0.000 0.854 86 I N 0.072 120.594 120.570 -0.081 0.000 2.567 86 I HA -0.181 3.984 4.170 -0.008 0.000 0.257 86 I C 1.065 176.937 176.117 -0.409 0.000 1.184 86 I CA 1.599 62.832 61.300 -0.113 0.000 1.451 86 I CB -0.623 37.379 38.000 0.004 0.000 1.089 86 I HN 0.190 nan 8.210 nan 0.000 0.441 87 D N 1.391 121.423 120.400 -0.613 0.000 2.363 87 D HA 0.083 4.718 4.640 -0.008 0.000 0.226 87 D C 1.639 177.839 176.300 -0.167 0.000 1.020 87 D CA 0.735 54.312 54.000 -0.705 0.000 0.892 87 D CB -0.080 40.393 40.800 -0.545 0.000 0.900 87 D HN 0.584 nan 8.370 nan 0.000 0.531 88 G N -0.753 108.022 108.800 -0.042 0.000 2.159 88 G HA2 -0.246 3.710 3.960 -0.008 0.000 0.227 88 G HA3 -0.246 3.710 3.960 -0.008 0.000 0.227 88 G C 0.329 175.328 174.900 0.165 0.000 0.986 88 G CA 0.131 45.285 45.100 0.091 0.000 0.651 88 G HN 0.422 nan 8.290 nan 0.000 0.523 89 S N -0.377 115.399 115.700 0.126 0.000 2.600 89 S HA 0.651 5.117 4.470 -0.008 0.000 0.265 89 S C 0.428 175.146 174.600 0.197 0.000 1.325 89 S CA 0.175 58.488 58.200 0.188 0.000 1.002 89 S CB 1.116 64.367 63.200 0.084 0.000 0.921 89 S HN 0.405 nan 8.310 nan 0.000 0.554 90 I N 1.835 122.509 120.570 0.172 0.000 2.439 90 I HA 0.445 4.611 4.170 -0.008 0.000 0.283 90 I C -0.729 175.488 176.117 0.167 0.000 1.023 90 I CA -0.170 61.170 61.300 0.067 0.000 1.100 90 I CB 1.157 39.013 38.000 -0.240 0.000 1.238 90 I HN 0.470 nan 8.210 nan 0.000 0.445 91 I N 6.602 127.307 120.570 0.224 0.000 2.493 91 I HA 0.343 4.508 4.170 -0.008 0.000 0.298 91 I C -0.327 175.881 176.117 0.153 0.000 0.998 91 I CA -0.533 60.870 61.300 0.172 0.000 1.137 91 I CB 1.749 39.785 38.000 0.061 0.000 1.310 91 I HN 0.584 nan 8.210 nan 0.000 0.445 92 N N 7.913 126.565 118.700 -0.078 0.000 2.420 92 N HA 0.269 5.004 4.740 -0.008 0.000 0.249 92 N C -2.183 173.163 175.510 -0.273 0.000 1.033 92 N CA -1.562 51.197 53.050 -0.486 0.000 0.944 92 N CB 1.781 39.870 38.487 -0.662 0.000 1.113 92 N HN 0.359 nan 8.380 nan 0.000 0.502 93 P HA -0.101 nan 4.420 nan 0.000 0.218 93 P C 1.470 178.687 177.300 -0.139 0.000 1.149 93 P CA 0.769 63.783 63.100 -0.143 0.000 0.817 93 P CB 0.310 31.942 31.700 -0.113 0.000 0.785 94 S N -0.284 115.309 115.700 -0.179 0.000 2.356 94 S HA -0.142 4.323 4.470 -0.008 0.000 0.223 94 S C 2.060 176.589 174.600 -0.119 0.000 1.032 94 S CA 2.105 60.221 58.200 -0.141 0.000 1.005 94 S CB -0.920 62.184 63.200 -0.160 0.000 0.867 94 S HN 0.270 nan 8.310 nan 0.000 0.449 95 S N -0.685 114.932 115.700 -0.139 0.000 2.458 95 S HA 0.343 4.808 4.470 -0.008 0.000 0.223 95 S C 1.763 176.312 174.600 -0.085 0.000 1.019 95 S CA 0.996 59.133 58.200 -0.106 0.000 0.937 95 S CB -0.475 62.658 63.200 -0.112 0.000 0.788 95 S HN 1.340 nan 8.310 nan 0.000 0.511 96 G N 1.126 109.872 108.800 -0.091 0.000 2.189 96 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.267 96 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.267 96 G C 0.008 174.870 174.900 -0.062 0.000 0.975 96 G CA 0.592 45.650 45.100 -0.070 0.000 0.644 96 G HN 0.560 nan 8.290 nan 0.000 0.537 97 L N 0.219 121.407 121.223 -0.058 0.000 2.439 97 L HA 0.689 5.024 4.340 -0.008 0.000 0.261 97 L C 0.999 177.878 176.870 0.014 0.000 1.153 97 L CA -0.793 54.029 54.840 -0.029 0.000 0.808 97 L CB 1.405 43.451 42.059 -0.021 0.000 1.126 97 L HN 0.291 nan 8.230 nan 0.000 0.460 98 V N 0.005 119.940 119.914 0.036 0.000 2.914 98 V HA 0.495 4.611 4.120 -0.008 0.000 0.314 98 V C -0.229 175.938 176.094 0.121 0.000 1.084 98 V CA -1.022 61.330 62.300 0.087 0.000 0.963 98 V CB 1.857 33.703 31.823 0.038 0.000 1.025 98 V HN 0.830 nan 8.190 nan 0.000 0.432 99 M N 3.283 122.953 119.600 0.117 0.000 2.238 99 M HA 0.419 4.894 4.480 -0.008 0.000 0.350 99 M C -0.379 176.100 176.300 0.298 0.000 1.321 99 M CA 0.874 56.195 55.300 0.035 0.000 1.097 99 M CB 0.349 32.709 32.600 -0.399 0.000 1.713 99 M HN 1.012 nan 8.290 nan 0.000 0.455 100 T N 4.368 119.080 114.554 0.263 0.000 2.886 100 T HA 0.652 4.998 4.350 -0.008 0.000 0.292 100 T C -0.985 173.885 174.700 0.284 0.000 1.012 100 T CA -0.735 61.535 62.100 0.282 0.000 0.982 100 T CB 1.691 70.639 68.868 0.132 0.000 1.018 100 T HN 0.700 nan 8.240 nan 0.000 0.451 101 A N 4.185 127.161 122.820 0.260 0.000 2.341 101 A HA 0.605 4.920 4.320 -0.008 0.000 0.326 101 A C -1.745 175.889 177.584 0.082 0.000 1.402 101 A CA -1.562 50.582 52.037 0.178 0.000 0.957 101 A CB 0.246 19.325 19.000 0.132 0.000 1.151 101 A HN 0.512 nan 8.150 nan 0.000 0.533 102 P HA -0.006 nan 4.420 nan 0.000 0.229 102 P C 0.242 177.562 177.300 0.032 0.000 1.160 102 P CA 0.959 64.086 63.100 0.046 0.000 0.777 102 P CB 0.293 32.020 31.700 0.045 0.000 0.814 103 R N -1.790 118.733 120.500 0.037 0.000 2.808 103 R HA 0.653 4.988 4.340 -0.008 0.000 0.272 103 R C 0.688 177.003 176.300 0.025 0.000 0.995 103 R CA -0.575 55.541 56.100 0.027 0.000 0.917 103 R CB 1.079 31.398 30.300 0.033 0.000 1.217 103 R HN -0.273 nan 8.270 nan 0.000 0.471 104 A N 0.901 123.727 122.820 0.011 0.000 2.119 104 A HA 0.209 4.524 4.320 -0.008 0.000 0.216 104 A C 0.856 178.450 177.584 0.018 0.000 1.152 104 A CA 0.859 52.898 52.037 0.004 0.000 0.708 104 A CB -0.109 18.883 19.000 -0.014 0.000 0.805 104 A HN 0.663 nan 8.150 nan 0.000 0.460 105 A N 0.814 123.651 122.820 0.027 0.000 2.407 105 A HA 0.499 4.815 4.320 -0.008 0.000 0.248 105 A C 0.914 178.531 177.584 0.054 0.000 1.082 105 A CA 0.221 52.275 52.037 0.029 0.000 0.785 105 A CB -0.135 18.886 19.000 0.035 0.000 1.020 105 A HN 1.046 nan 8.150 nan 0.000 0.489 106 S N 1.372 117.091 115.700 0.032 0.000 2.563 106 S HA 0.304 4.769 4.470 -0.008 0.000 0.284 106 S C 0.678 175.391 174.600 0.187 0.000 1.331 106 S CA 0.462 58.715 58.200 0.089 0.000 1.047 106 S CB 0.215 63.363 63.200 -0.088 0.000 0.859 106 S HN 0.920 nan 8.310 nan 0.000 0.514 107 R N -1.391 119.285 120.500 0.295 0.000 3.840 107 R HA -0.124 4.211 4.340 -0.008 0.000 0.464 107 R C -0.319 176.064 176.300 0.139 0.000 0.986 107 R CA 1.140 57.375 56.100 0.226 0.000 1.305 107 R CB -2.937 27.486 30.300 0.204 0.000 1.950 107 R HN 0.787 nan 8.270 nan 0.000 0.526 108 T N 2.104 116.735 114.554 0.130 0.000 2.902 108 T HA 0.284 4.629 4.350 -0.008 0.000 0.301 108 T C 0.843 175.607 174.700 0.106 0.000 1.012 108 T CA 0.171 62.332 62.100 0.102 0.000 1.151 108 T CB 0.848 69.774 68.868 0.097 0.000 0.946 108 T HN 0.110 nan 8.240 nan 0.000 0.542 109 I N 3.629 124.247 120.570 0.081 0.000 2.395 109 I HA 0.234 4.400 4.170 -0.008 0.000 0.289 109 I C 0.314 176.474 176.117 0.071 0.000 1.023 109 I CA -0.592 60.749 61.300 0.069 0.000 1.350 109 I CB 0.783 38.813 38.000 0.051 0.000 1.409 109 I HN 0.360 nan 8.210 nan 0.000 0.507 110 L N 7.198 128.455 121.223 0.058 0.000 2.349 110 L HA 0.460 4.796 4.340 -0.008 0.000 0.275 110 L C -0.327 176.562 176.870 0.031 0.000 1.115 110 L CA -0.334 54.537 54.840 0.052 0.000 0.820 110 L CB 0.648 42.695 42.059 -0.021 0.000 1.135 110 L HN 0.421 nan 8.230 nan 0.000 0.445 111 L N 3.450 124.704 121.223 0.052 0.000 2.333 111 L HA 0.528 4.864 4.340 -0.008 0.000 0.263 111 L C -0.512 176.393 176.870 0.058 0.000 1.014 111 L CA -0.808 54.060 54.840 0.048 0.000 0.820 111 L CB 2.436 44.524 42.059 0.048 0.000 1.352 111 L HN 0.435 nan 8.230 nan 0.000 0.421 112 L N 1.987 123.247 121.223 0.062 0.000 2.290 112 L HA 0.383 4.719 4.340 -0.008 0.000 0.284 112 L C -0.256 176.639 176.870 0.041 0.000 1.078 112 L CA 0.084 54.966 54.840 0.071 0.000 0.815 112 L CB 0.970 43.072 42.059 0.073 0.000 1.162 112 L HN 0.656 nan 8.230 nan 0.000 0.435 113 E N 1.708 121.930 120.200 0.036 0.000 2.429 113 E HA 0.232 4.578 4.350 -0.008 0.000 0.276 113 E C -1.481 175.113 176.600 -0.011 0.000 0.953 113 E CA -1.084 55.323 56.400 0.012 0.000 0.787 113 E CB 1.810 31.520 29.700 0.016 0.000 1.307 113 E HN 0.439 nan 8.360 nan 0.000 0.458 114 D N 1.743 122.128 120.400 -0.025 0.000 2.533 114 D HA -0.065 4.571 4.640 -0.008 0.000 0.236 114 D C -0.128 176.125 176.300 -0.078 0.000 1.137 114 D CA 0.526 54.496 54.000 -0.049 0.000 0.867 114 D CB 0.243 41.017 40.800 -0.043 0.000 1.170 114 D HN 0.240 nan 8.370 nan 0.000 0.474 115 N N 2.013 120.635 118.700 -0.129 0.000 2.431 115 N HA 0.033 4.768 4.740 -0.008 0.000 0.265 115 N C 0.535 175.888 175.510 -0.261 0.000 1.184 115 N CA -0.097 52.809 53.050 -0.241 0.000 0.943 115 N CB 0.157 38.423 38.487 -0.368 0.000 1.080 115 N HN 0.463 nan 8.380 nan 0.000 0.477 116 I N 0.603 121.047 120.570 -0.210 0.000 4.009 116 I HA 0.295 4.460 4.170 -0.008 0.000 0.331 116 I C -0.585 175.512 176.117 -0.034 0.000 1.462 116 I CA -0.528 60.705 61.300 -0.111 0.000 1.117 116 I CB -0.330 37.631 38.000 -0.065 0.000 1.091 116 I HN 0.339 nan 8.210 nan 0.000 0.410 117 Y N 0.841 121.093 120.300 -0.079 0.000 3.589 117 Y HA -0.259 4.286 4.550 -0.007 0.000 0.218 117 Y C 1.074 176.912 175.900 -0.103 0.000 1.234 117 Y CA 0.243 58.286 58.100 -0.094 0.000 1.576 117 Y CB -1.942 36.443 38.460 -0.125 0.000 1.487 117 Y HN 0.559 nan 8.280 nan 0.000 0.616 118 A N 0.430 123.245 122.820 -0.008 0.000 2.351 118 A HA 0.695 5.010 4.320 -0.008 0.000 0.257 118 A C 1.397 178.947 177.584 -0.056 0.000 1.087 118 A CA 0.090 52.111 52.037 -0.027 0.000 0.798 118 A CB 0.593 19.576 19.000 -0.029 0.000 1.033 118 A HN 0.839 nan 8.150 nan 0.000 0.488 119 A N 1.035 123.812 122.820 -0.071 0.000 2.019 119 A HA -0.065 4.250 4.320 -0.008 0.000 0.219 119 A C 2.239 179.722 177.584 -0.168 0.000 1.164 119 A CA 2.162 54.138 52.037 -0.103 0.000 0.644 119 A CB -1.026 17.928 19.000 -0.076 0.000 0.805 119 A HN 1.712 nan 8.150 nan 0.000 0.449 120 S N -0.729 114.892 115.700 -0.130 0.000 2.500 120 S HA -0.153 4.313 4.470 -0.008 0.000 0.239 120 S C 1.324 175.819 174.600 -0.176 0.000 0.989 120 S CA 1.275 59.384 58.200 -0.152 0.000 0.951 120 S CB -0.327 62.839 63.200 -0.057 0.000 0.759 120 S HN 0.727 nan 8.310 nan 0.000 0.523 121 Q N 0.583 120.297 119.800 -0.143 0.000 2.194 121 Q HA 0.327 4.662 4.340 -0.008 0.000 0.214 121 Q C 0.569 176.485 176.000 -0.140 0.000 0.838 121 Q CA -0.100 55.695 55.803 -0.012 0.000 0.972 121 Q CB 0.983 29.738 28.738 0.029 0.000 1.131 121 Q HN 0.606 nan 8.270 nan 0.000 0.498 122 G N 0.299 108.837 108.800 -0.437 0.000 2.367 122 G HA2 0.460 4.415 3.960 -0.008 0.000 0.314 122 G HA3 0.460 4.415 3.960 -0.008 0.000 0.314 122 G C -1.502 172.941 174.900 -0.762 0.000 1.130 122 G CA -0.283 44.605 45.100 -0.354 0.000 0.864 122 G HN 0.091 nan 8.290 nan 0.000 0.486 123 W N -0.396 120.926 121.300 0.037 0.000 3.118 123 W HA 0.587 5.242 4.660 -0.008 0.000 0.328 123 W C -0.458 176.088 176.519 0.045 0.000 1.239 123 W CA -0.709 56.654 57.345 0.031 0.000 1.176 123 W CB 2.154 31.609 29.460 -0.008 0.000 1.433 123 W HN 0.495 nan 8.180 nan 0.000 0.562 124 T N 1.638 116.351 114.554 0.266 0.000 2.881 124 T HA 0.405 4.750 4.350 -0.008 0.000 0.291 124 T C -1.099 173.697 174.700 0.159 0.000 0.990 124 T CA -0.629 61.575 62.100 0.174 0.000 0.976 124 T CB 1.253 70.195 68.868 0.125 0.000 0.970 124 T HN 0.159 nan 8.240 nan 0.000 0.438 125 V N 3.944 123.919 119.914 0.103 0.000 2.389 125 V HA 0.659 4.774 4.120 -0.008 0.000 0.264 125 V C 0.525 176.655 176.094 0.060 0.000 1.049 125 V CA 0.006 62.339 62.300 0.055 0.000 0.932 125 V CB 0.707 32.446 31.823 -0.140 0.000 1.011 125 V HN 1.016 nan 8.190 nan 0.000 0.475 126 T N 3.388 118.004 114.554 0.104 0.000 2.886 126 T HA 0.290 4.636 4.350 -0.008 0.000 0.330 126 T C 0.330 175.094 174.700 0.107 0.000 1.488 126 T CA -0.559 61.593 62.100 0.088 0.000 1.054 126 T CB 1.707 70.614 68.868 0.065 0.000 1.348 126 T HN 0.457 nan 8.240 nan 0.000 0.489 127 N N 1.903 120.655 118.700 0.087 0.000 2.424 127 N HA 0.104 4.840 4.740 -0.008 0.000 0.178 127 N C 0.198 175.743 175.510 0.057 0.000 1.060 127 N CA 0.170 53.269 53.050 0.082 0.000 0.901 127 N CB -0.041 38.489 38.487 0.072 0.000 0.979 127 N HN 0.503 nan 8.380 nan 0.000 0.451 128 N N 1.043 119.767 118.700 0.041 0.000 2.415 128 N HA 0.020 4.756 4.740 -0.008 0.000 0.246 128 N C 0.719 176.239 175.510 0.018 0.000 1.078 128 N CA -0.114 52.949 53.050 0.021 0.000 0.942 128 N CB 0.836 39.325 38.487 0.004 0.000 1.140 128 N HN -0.082 nan 8.380 nan 0.000 0.501 129 V N 0.539 120.464 119.914 0.018 0.000 3.633 129 V HA 0.312 4.427 4.120 -0.008 0.000 0.283 129 V C 0.417 176.491 176.094 -0.034 0.000 1.305 129 V CA 0.176 62.485 62.300 0.015 0.000 1.153 129 V CB -0.878 30.969 31.823 0.040 0.000 0.950 129 V HN 0.346 nan 8.190 nan 0.000 0.432 130 K N 1.666 122.034 120.400 -0.054 0.000 2.123 130 K HA 0.547 4.863 4.320 -0.008 0.000 0.259 130 K C -2.697 173.811 176.600 -0.155 0.000 0.960 130 K CA -2.009 54.215 56.287 -0.105 0.000 0.872 130 K CB 1.315 33.772 32.500 -0.071 0.000 1.079 130 K HN 0.100 nan 8.250 nan 0.000 0.440 131 P HA 0.049 nan 4.420 nan 0.000 0.267 131 P C -0.362 176.863 177.300 -0.126 0.000 1.200 131 P CA 0.090 63.016 63.100 -0.291 0.000 0.772 131 P CB 0.411 31.793 31.700 -0.531 0.000 0.855 132 I N 1.758 122.284 120.570 -0.074 0.000 2.395 132 I HA 0.131 4.296 4.170 -0.008 0.000 0.289 132 I C 0.002 176.116 176.117 -0.005 0.000 1.023 132 I CA -0.588 60.688 61.300 -0.040 0.000 1.350 132 I CB 0.873 38.845 38.000 -0.047 0.000 1.409 132 I HN -0.028 nan 8.210 nan 0.000 0.507 133 V N 6.263 126.179 119.914 0.003 0.000 2.370 133 V HA 0.765 4.881 4.120 -0.008 0.000 0.283 133 V C 0.209 176.326 176.094 0.038 0.000 1.023 133 V CA -0.321 61.999 62.300 0.033 0.000 0.857 133 V CB 1.123 32.956 31.823 0.016 0.000 0.985 133 V HN 0.893 nan 8.190 nan 0.000 0.443 134 A N 3.545 126.416 122.820 0.084 0.000 2.587 134 A HA 0.815 5.130 4.320 -0.008 0.000 0.293 134 A C -0.321 177.373 177.584 0.182 0.000 1.087 134 A CA -0.565 51.526 52.037 0.090 0.000 0.692 134 A CB 1.770 20.798 19.000 0.046 0.000 1.291 134 A HN 0.609 nan 8.150 nan 0.000 0.407 135 S N -0.063 115.731 115.700 0.157 0.000 2.603 135 S HA 0.549 5.014 4.470 -0.008 0.000 0.268 135 S C -0.199 174.551 174.600 0.250 0.000 1.317 135 S CA -0.045 58.292 58.200 0.230 0.000 1.012 135 S CB 0.327 63.612 63.200 0.143 0.000 0.926 135 S HN 0.452 nan 8.310 nan 0.000 0.539 136 I N 2.445 123.198 120.570 0.305 0.000 2.390 136 I HA 0.284 4.449 4.170 -0.008 0.000 0.283 136 I C -0.922 175.377 176.117 0.303 0.000 1.016 136 I CA -0.559 60.873 61.300 0.221 0.000 1.151 136 I CB 1.331 39.321 38.000 -0.016 0.000 1.293 136 I HN 0.228 nan 8.210 nan 0.000 0.458 137 V N 5.822 125.901 119.914 0.274 0.000 2.439 137 V HA 0.746 4.862 4.120 -0.008 0.000 0.282 137 V C 0.654 176.880 176.094 0.221 0.000 1.039 137 V CA -0.093 62.336 62.300 0.215 0.000 0.913 137 V CB 1.175 33.070 31.823 0.121 0.000 0.983 137 V HN 0.923 nan 8.190 nan 0.000 0.460 138 G N 2.235 111.084 108.800 0.082 0.000 3.253 138 G HA2 0.325 4.280 3.960 -0.008 0.000 0.175 138 G HA3 0.325 4.280 3.960 -0.008 0.000 0.175 138 G C -0.783 173.978 174.900 -0.233 0.000 1.098 138 G CA -0.773 44.142 45.100 -0.307 0.000 0.790 138 G HN 0.512 nan 8.290 nan 0.000 0.648 139 Y N 1.819 121.833 120.300 -0.478 0.000 2.895 139 Y HA 0.096 4.642 4.550 -0.008 0.000 0.334 139 Y C 1.258 177.067 175.900 -0.150 0.000 1.261 139 Y CA 1.443 59.367 58.100 -0.292 0.000 1.560 139 Y CB 0.286 38.579 38.460 -0.279 0.000 1.253 139 Y HN 0.621 nan 8.280 nan 0.000 0.582 140 K N 3.730 123.761 120.400 -0.615 0.000 3.088 140 K HA -0.303 4.013 4.320 -0.008 0.000 0.273 140 K C -0.088 176.379 176.600 -0.222 0.000 1.111 140 K CA 0.927 56.924 56.287 -0.484 0.000 0.803 140 K CB -0.876 31.275 32.500 -0.582 0.000 1.226 140 K HN 0.850 nan 8.250 nan 0.000 0.485 141 E N -2.401 117.709 120.200 -0.150 0.000 2.883 141 E HA -0.242 4.104 4.350 -0.008 0.000 0.271 141 E C 0.074 176.658 176.600 -0.026 0.000 1.049 141 E CA 1.855 58.215 56.400 -0.068 0.000 0.817 141 E CB -1.678 27.987 29.700 -0.057 0.000 1.407 141 E HN 0.577 nan 8.360 nan 0.000 0.434 142 M N -0.753 118.834 119.600 -0.022 0.000 2.267 142 M HA 0.267 4.742 4.480 -0.008 0.000 0.303 142 M C 0.569 176.936 176.300 0.113 0.000 1.164 142 M CA -0.236 55.091 55.300 0.044 0.000 1.060 142 M CB 1.103 33.735 32.600 0.053 0.000 1.455 142 M HN 0.011 nan 8.290 nan 0.000 0.483 143 c N 1.785 120.476 118.600 0.152 0.000 2.355 143 c HA 0.530 5.096 4.570 -0.008 0.000 0.332 143 c C -0.146 174.109 174.090 0.275 0.000 1.255 143 c CA -0.916 55.541 56.329 0.213 0.000 1.792 143 c CB 0.927 43.538 42.510 0.168 0.000 2.300 143 c HN 0.662 nan 8.230 nan 0.000 0.515 144 L N 3.750 125.184 121.223 0.352 0.000 2.453 144 L HA 0.288 4.624 4.340 -0.008 0.000 0.272 144 L C 0.070 177.207 176.870 0.446 0.000 1.182 144 L CA 1.155 56.197 54.840 0.338 0.000 0.858 144 L CB 0.276 42.400 42.059 0.109 0.000 1.120 144 L HN 0.780 nan 8.230 nan 0.000 0.474 145 Q N 2.559 122.530 119.800 0.285 0.000 2.331 145 Q HA 0.514 4.849 4.340 -0.008 0.000 0.272 145 Q C -1.022 174.944 176.000 -0.057 0.000 1.062 145 Q CA -0.705 55.150 55.803 0.086 0.000 0.806 145 Q CB 1.742 30.445 28.738 -0.059 0.000 1.312 145 Q HN 0.831 nan 8.270 nan 0.000 0.431 146 S N 2.501 118.100 115.700 -0.167 0.000 2.632 146 S HA 0.447 4.913 4.470 -0.008 0.000 0.271 146 S C -0.007 174.372 174.600 -0.369 0.000 1.260 146 S CA -0.525 57.540 58.200 -0.225 0.000 1.010 146 S CB 0.828 63.889 63.200 -0.230 0.000 0.965 146 S HN 0.766 nan 8.310 nan 0.000 0.534 147 N N 0.395 118.873 118.700 -0.372 0.000 2.390 147 N HA 0.311 5.046 4.740 -0.008 0.000 0.259 147 N C 0.250 175.663 175.510 -0.161 0.000 1.395 147 N CA 0.276 53.122 53.050 -0.340 0.000 0.852 147 N CB 0.987 39.068 38.487 -0.677 0.000 1.371 147 N HN 1.130 nan 8.380 nan 0.000 0.491 148 G N 1.324 110.048 108.800 -0.127 0.000 2.629 148 G HA2 -0.185 3.771 3.960 -0.008 0.000 0.686 148 G HA3 -0.185 3.771 3.960 -0.008 0.000 0.686 148 G C -0.763 174.111 174.900 -0.044 0.000 1.232 148 G CA -0.875 44.184 45.100 -0.069 0.000 0.803 148 G HN 0.259 nan 8.290 nan 0.000 0.638 149 E N 0.451 120.635 120.200 -0.027 0.000 2.442 149 E HA 0.256 4.601 4.350 -0.008 0.000 0.262 149 E C 1.350 177.951 176.600 0.001 0.000 1.004 149 E CA 0.780 57.173 56.400 -0.012 0.000 0.928 149 E CB -0.028 29.665 29.700 -0.011 0.000 0.937 149 E HN 0.746 nan 8.360 nan 0.000 0.446 150 N N 1.197 119.903 118.700 0.009 0.000 2.961 150 N HA -0.225 4.510 4.740 -0.008 0.000 0.223 150 N C -0.707 174.825 175.510 0.037 0.000 0.866 150 N CA 1.224 54.286 53.050 0.021 0.000 1.030 150 N CB -0.750 37.749 38.487 0.020 0.000 1.037 150 N HN 0.488 nan 8.380 nan 0.000 0.608 151 N N 0.411 119.132 118.700 0.034 0.000 2.434 151 N HA 0.426 5.161 4.740 -0.008 0.000 0.266 151 N C 0.807 176.357 175.510 0.067 0.000 1.223 151 N CA 0.422 53.515 53.050 0.072 0.000 0.972 151 N CB 0.350 38.871 38.487 0.057 0.000 1.207 151 N HN 0.241 nan 8.380 nan 0.000 0.525 152 G N -0.607 108.304 108.800 0.185 0.000 2.594 152 G HA2 0.359 4.314 3.960 -0.008 0.000 0.243 152 G HA3 0.359 4.314 3.960 -0.008 0.000 0.243 152 G C 0.306 175.188 174.900 -0.031 0.000 1.229 152 G CA -0.449 44.774 45.100 0.206 0.000 0.843 152 G HN 0.375 nan 8.290 nan 0.000 0.578 153 V N -0.654 119.259 119.914 -0.002 0.000 2.904 153 V HA 0.932 5.047 4.120 -0.008 0.000 0.305 153 V C -0.351 175.815 176.094 0.119 0.000 1.067 153 V CA -0.882 61.349 62.300 -0.114 0.000 1.044 153 V CB 0.729 32.519 31.823 -0.056 0.000 1.050 153 V HN 1.120 nan 8.190 nan 0.000 0.475 154 W N 1.961 123.325 121.300 0.106 0.000 2.937 154 W HA 0.777 5.433 4.660 -0.007 0.000 0.360 154 W C -1.446 175.158 176.519 0.142 0.000 1.215 154 W CA -1.365 56.045 57.345 0.108 0.000 1.183 154 W CB 0.911 30.418 29.460 0.078 0.000 1.458 154 W HN 0.521 nan 8.180 nan 0.000 0.574 155 M N 2.718 122.612 119.600 0.491 0.000 2.216 155 M HA 0.430 4.905 4.480 -0.008 0.000 0.356 155 M C -0.308 176.191 176.300 0.332 0.000 1.205 155 M CA -0.366 55.142 55.300 0.347 0.000 1.122 155 M CB 0.540 33.303 32.600 0.271 0.000 1.571 155 M HN 0.482 nan 8.290 nan 0.000 0.464 156 E N 0.952 121.295 120.200 0.238 0.000 2.383 156 E HA 0.302 4.647 4.350 -0.008 0.000 0.275 156 E C -1.354 175.317 176.600 0.117 0.000 0.918 156 E CA -0.753 55.756 56.400 0.181 0.000 0.764 156 E CB 1.661 31.471 29.700 0.184 0.000 1.252 156 E HN 0.472 nan 8.360 nan 0.000 0.449 157 D N 0.872 121.320 120.400 0.081 0.000 2.533 157 D HA -0.026 4.609 4.640 -0.008 0.000 0.236 157 D C -0.022 176.311 176.300 0.054 0.000 1.137 157 D CA 0.442 54.473 54.000 0.052 0.000 0.867 157 D CB 0.266 41.087 40.800 0.034 0.000 1.170 157 D HN 0.277 nan 8.370 nan 0.000 0.474 158 c N 3.207 121.837 118.600 0.049 0.000 2.634 158 c HA 0.104 4.669 4.570 -0.008 0.000 0.418 158 c C 0.897 175.005 174.090 0.031 0.000 1.373 158 c CA -0.175 56.183 56.329 0.049 0.000 1.756 158 c CB -0.699 41.840 42.510 0.048 0.000 2.589 158 c HN 0.424 nan 8.230 nan 0.000 0.602 159 E N 1.012 121.227 120.200 0.025 0.000 2.260 159 E HA 0.371 4.716 4.350 -0.008 0.000 0.266 159 E C 0.222 176.824 176.600 0.003 0.000 0.887 159 E CA -0.412 55.995 56.400 0.011 0.000 0.777 159 E CB 1.615 31.319 29.700 0.008 0.000 1.205 159 E HN 0.718 nan 8.360 nan 0.000 0.414 160 A N 2.192 125.013 122.820 0.002 0.000 2.032 160 A HA -0.186 4.130 4.320 -0.008 0.000 0.221 160 A C 1.988 179.563 177.584 -0.015 0.000 1.165 160 A CA 2.241 54.276 52.037 -0.004 0.000 0.645 160 A CB -0.646 18.352 19.000 -0.002 0.000 0.807 160 A HN 0.642 nan 8.150 nan 0.000 0.453 161 T N -3.266 111.279 114.554 -0.016 0.000 3.107 161 T HA 0.211 4.556 4.350 -0.008 0.000 0.249 161 T C 0.763 175.443 174.700 -0.034 0.000 1.096 161 T CA 0.630 62.717 62.100 -0.023 0.000 1.012 161 T CB -0.283 68.575 68.868 -0.017 0.000 0.977 161 T HN 0.265 nan 8.240 nan 0.000 0.527 162 S N 1.320 116.997 115.700 -0.038 0.000 2.400 162 S HA 0.380 4.845 4.470 -0.008 0.000 0.295 162 S C 1.150 175.691 174.600 -0.098 0.000 1.113 162 S CA -0.809 57.356 58.200 -0.058 0.000 1.064 162 S CB -0.265 62.908 63.200 -0.046 0.000 0.990 162 S HN 0.459 nan 8.310 nan 0.000 0.502 163 L N 4.381 125.537 121.223 -0.111 0.000 2.141 163 L HA -0.100 4.235 4.340 -0.008 0.000 0.209 163 L C 2.395 179.118 176.870 -0.245 0.000 1.094 163 L CA 1.136 55.885 54.840 -0.152 0.000 0.763 163 L CB -0.361 41.623 42.059 -0.125 0.000 0.908 163 L HN 0.700 nan 8.230 nan 0.000 0.437 164 Q N -0.232 119.422 119.800 -0.242 0.000 2.515 164 Q HA -0.131 4.205 4.340 -0.008 0.000 0.212 164 Q C 1.433 177.147 176.000 -0.477 0.000 0.970 164 Q CA 0.523 56.110 55.803 -0.360 0.000 0.941 164 Q CB 0.129 28.707 28.738 -0.267 0.000 0.998 164 Q HN 0.594 nan 8.270 nan 0.000 0.518 165 Q N -0.020 119.577 119.800 -0.339 0.000 2.320 165 Q HA 0.062 4.397 4.340 -0.008 0.000 0.201 165 Q C -0.290 175.473 176.000 -0.396 0.000 0.910 165 Q CA 0.115 55.764 55.803 -0.255 0.000 0.946 165 Q CB 0.610 29.323 28.738 -0.041 0.000 1.062 165 Q HN 0.329 nan 8.270 nan 0.000 0.503 166 Q N 0.061 119.522 119.800 -0.566 0.000 2.325 166 Q HA 0.267 4.603 4.340 -0.008 0.000 0.262 166 Q C -1.400 174.269 176.000 -0.552 0.000 0.968 166 Q CA -0.236 55.342 55.803 -0.375 0.000 0.877 166 Q CB 1.009 29.623 28.738 -0.206 0.000 1.253 166 Q HN 0.137 nan 8.270 nan 0.000 0.448 167 W N 1.017 122.314 121.300 -0.005 0.000 2.656 167 W HA 0.600 5.255 4.660 -0.008 0.000 0.327 167 W C -0.444 176.096 176.519 0.035 0.000 1.041 167 W CA -0.843 56.506 57.345 0.007 0.000 1.229 167 W CB 1.532 30.991 29.460 -0.002 0.000 1.397 167 W HN 0.572 nan 8.180 nan 0.000 0.479 168 A N 4.379 127.391 122.820 0.320 0.000 2.269 168 A HA 0.632 4.948 4.320 -0.008 0.000 0.302 168 A C -0.730 177.064 177.584 0.349 0.000 1.266 168 A CA -0.608 51.600 52.037 0.285 0.000 0.894 168 A CB 0.090 19.311 19.000 0.368 0.000 1.147 168 A HN 0.739 nan 8.150 nan 0.000 0.537 169 L N 3.882 125.231 121.223 0.210 0.000 2.302 169 L HA 0.249 4.584 4.340 -0.008 0.000 0.285 169 L C -0.708 176.259 176.870 0.162 0.000 1.090 169 L CA -0.383 54.569 54.840 0.188 0.000 0.866 169 L CB -0.450 41.642 42.059 0.055 0.000 1.244 169 L HN 0.643 nan 8.230 nan 0.000 0.435 170 Y N 0.849 121.200 120.300 0.084 0.000 2.300 170 Y HA 0.177 4.723 4.550 -0.008 0.000 0.328 170 Y C 1.568 177.500 175.900 0.052 0.000 1.270 170 Y CA 0.416 58.550 58.100 0.057 0.000 1.352 170 Y CB 1.445 39.932 38.460 0.045 0.000 1.286 170 Y HN 0.549 nan 8.280 nan 0.000 0.536 171 G N 0.433 109.295 108.800 0.103 0.000 2.470 171 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.220 171 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.220 171 G C 0.788 175.723 174.900 0.057 0.000 1.121 171 G CA 0.903 46.054 45.100 0.086 0.000 0.766 171 G HN 0.755 nan 8.290 nan 0.000 0.553 172 D N -0.400 120.019 120.400 0.032 0.000 2.324 172 D HA 0.006 4.642 4.640 -0.008 0.000 0.235 172 D C 1.101 177.388 176.300 -0.021 0.000 1.095 172 D CA -0.332 53.598 54.000 -0.117 0.000 0.871 172 D CB -0.045 40.649 40.800 -0.177 0.000 0.906 172 D HN 0.111 nan 8.370 nan 0.000 0.522 173 R N -0.906 119.653 120.500 0.099 0.000 3.936 173 R HA -0.123 4.213 4.340 -0.008 0.000 0.366 173 R C -0.016 176.409 176.300 0.208 0.000 1.158 173 R CA 1.110 57.311 56.100 0.169 0.000 0.969 173 R CB -3.505 26.877 30.300 0.137 0.000 1.504 173 R HN 0.585 nan 8.270 nan 0.000 0.538 174 T N -1.600 113.069 114.554 0.190 0.000 2.922 174 T HA 0.752 5.098 4.350 -0.008 0.000 0.285 174 T C 0.797 175.648 174.700 0.252 0.000 1.005 174 T CA -0.796 61.432 62.100 0.212 0.000 1.061 174 T CB 1.915 70.832 68.868 0.081 0.000 1.007 174 T HN 0.200 nan 8.240 nan 0.000 0.502 175 I N 2.309 123.008 120.570 0.216 0.000 2.382 175 I HA 0.404 4.570 4.170 -0.008 0.000 0.285 175 I C 0.500 176.722 176.117 0.174 0.000 1.007 175 I CA -0.824 60.554 61.300 0.129 0.000 1.142 175 I CB 1.053 38.944 38.000 -0.181 0.000 1.289 175 I HN 0.486 nan 8.210 nan 0.000 0.453 176 R N 4.480 125.145 120.500 0.276 0.000 2.732 176 R HA 0.586 4.921 4.340 -0.008 0.000 0.278 176 R C -0.808 175.676 176.300 0.307 0.000 0.976 176 R CA -1.110 55.117 56.100 0.213 0.000 0.963 176 R CB 2.501 32.794 30.300 -0.012 0.000 1.150 176 R HN 0.245 nan 8.270 nan 0.000 0.478 177 V N 3.062 123.061 119.914 0.141 0.000 2.458 177 V HA -0.105 4.010 4.120 -0.008 0.000 0.287 177 V C 1.578 177.629 176.094 -0.072 0.000 1.009 177 V CA 0.392 62.640 62.300 -0.086 0.000 1.091 177 V CB 0.315 32.070 31.823 -0.114 0.000 0.960 177 V HN 0.769 nan 8.190 nan 0.000 0.476 178 N N 4.299 122.922 118.700 -0.128 0.000 2.149 178 N HA -0.172 4.563 4.740 -0.008 0.000 0.188 178 N C 2.003 177.491 175.510 -0.037 0.000 1.019 178 N CA 1.862 54.892 53.050 -0.034 0.000 0.857 178 N CB 0.028 38.480 38.487 -0.058 0.000 0.997 178 N HN 0.764 nan 8.380 nan 0.000 0.426 179 S N -2.652 112.993 115.700 -0.091 0.000 2.527 179 S HA 0.060 4.525 4.470 -0.008 0.000 0.222 179 S C 0.171 174.740 174.600 -0.052 0.000 0.985 179 S CA 0.426 58.584 58.200 -0.069 0.000 0.921 179 S CB -0.017 63.126 63.200 -0.095 0.000 0.772 179 S HN 0.150 nan 8.310 nan 0.000 0.529 180 T N 1.861 116.382 114.554 -0.055 0.000 3.296 180 T HA 0.402 4.748 4.350 -0.008 0.000 0.333 180 T C 0.178 174.853 174.700 -0.040 0.000 1.280 180 T CA -0.592 61.481 62.100 -0.045 0.000 1.558 180 T CB 0.903 69.737 68.868 -0.057 0.000 0.929 180 T HN 0.209 nan 8.240 nan 0.000 0.596 181 R N 0.792 121.276 120.500 -0.027 0.000 2.323 181 R HA 0.109 4.444 4.340 -0.008 0.000 0.198 181 R C 2.166 178.386 176.300 -0.134 0.000 0.988 181 R CA 0.278 56.346 56.100 -0.053 0.000 1.041 181 R CB 0.067 30.395 30.300 0.046 0.000 0.926 181 R HN 0.554 nan 8.270 nan 0.000 0.476 182 G N 0.151 108.900 108.800 -0.084 0.000 2.920 182 G HA2 0.056 4.011 3.960 -0.008 0.000 0.208 182 G HA3 0.056 4.011 3.960 -0.008 0.000 0.208 182 G C 0.323 175.179 174.900 -0.072 0.000 1.159 182 G CA -0.020 45.029 45.100 -0.085 0.000 0.784 182 G HN 0.063 nan 8.290 nan 0.000 0.535 183 L N 0.282 121.468 121.223 -0.061 0.000 2.329 183 L HA 0.511 4.847 4.340 -0.008 0.000 0.279 183 L C -0.683 176.186 176.870 -0.002 0.000 1.014 183 L CA -0.905 53.919 54.840 -0.027 0.000 0.814 183 L CB 2.237 44.286 42.059 -0.016 0.000 1.257 183 L HN -0.126 nan 8.230 nan 0.000 0.424 184 c N 1.972 120.586 118.600 0.023 0.000 2.507 184 c HA 0.449 5.014 4.570 -0.008 0.000 0.319 184 c C 0.327 174.472 174.090 0.092 0.000 1.208 184 c CA -0.773 55.592 56.329 0.059 0.000 1.619 184 c CB 2.070 44.607 42.510 0.045 0.000 2.230 184 c HN 0.484 nan 8.230 nan 0.000 0.492 185 V N 3.958 123.925 119.914 0.089 0.000 2.540 185 V HA 0.273 4.389 4.120 -0.008 0.000 0.297 185 V C 0.444 176.682 176.094 0.241 0.000 1.024 185 V CA 0.997 63.304 62.300 0.012 0.000 1.105 185 V CB 0.483 32.087 31.823 -0.365 0.000 0.938 185 V HN 1.037 nan 8.190 nan 0.000 0.482 186 T N 3.341 118.011 114.554 0.193 0.000 2.928 186 T HA 0.260 4.605 4.350 -0.008 0.000 0.296 186 T C -0.120 174.688 174.700 0.179 0.000 1.000 186 T CA -0.402 61.821 62.100 0.204 0.000 0.989 186 T CB 1.588 70.506 68.868 0.083 0.000 1.005 186 T HN 0.730 nan 8.240 nan 0.000 0.442 187 T N 2.120 116.783 114.554 0.181 0.000 2.884 187 T HA 0.204 4.549 4.350 -0.008 0.000 0.298 187 T C 0.577 175.225 174.700 -0.085 0.000 0.998 187 T CA -0.359 61.785 62.100 0.073 0.000 1.124 187 T CB -0.002 68.907 68.868 0.069 0.000 0.931 187 T HN 0.632 nan 8.240 nan 0.000 0.531 188 N N 3.286 121.949 118.700 -0.062 0.000 3.331 188 N HA 0.436 5.172 4.740 -0.008 0.000 0.303 188 N C 0.149 175.572 175.510 -0.144 0.000 1.326 188 N CA -0.078 52.918 53.050 -0.090 0.000 1.207 188 N CB -0.480 37.991 38.487 -0.028 0.000 1.477 188 N HN 0.999 nan 8.380 nan 0.000 0.541 189 G N 0.839 109.451 108.800 -0.313 0.000 2.381 189 G HA2 -0.166 3.790 3.960 -0.008 0.000 0.672 189 G HA3 -0.166 3.790 3.960 -0.008 0.000 0.672 189 G C -0.998 173.609 174.900 -0.487 0.000 1.324 189 G CA -0.788 44.080 45.100 -0.388 0.000 0.975 189 G HN 0.314 nan 8.290 nan 0.000 0.593 190 Y N 0.708 120.999 120.300 -0.015 0.000 2.584 190 Y HA 0.366 4.911 4.550 -0.008 0.000 0.254 190 Y C 1.138 177.021 175.900 -0.028 0.000 1.177 190 Y CA -0.803 57.276 58.100 -0.035 0.000 1.216 190 Y CB 0.487 38.918 38.460 -0.049 0.000 1.172 190 Y HN 0.388 nan 8.280 nan 0.000 0.529 191 N N -0.144 118.600 118.700 0.073 0.000 2.466 191 N HA 0.125 4.860 4.740 -0.008 0.000 0.294 191 N C -0.232 175.302 175.510 0.039 0.000 1.129 191 N CA -0.413 52.666 53.050 0.047 0.000 0.931 191 N CB 1.599 40.109 38.487 0.037 0.000 1.193 191 N HN -0.068 nan 8.380 nan 0.000 0.500 192 S N 0.474 116.183 115.700 0.014 0.000 2.552 192 S HA -0.020 4.445 4.470 -0.008 0.000 0.289 192 S C 0.838 175.509 174.600 0.118 0.000 1.304 192 S CA 0.546 58.765 58.200 0.031 0.000 1.063 192 S CB -0.033 63.102 63.200 -0.109 0.000 0.848 192 S HN 0.679 nan 8.310 nan 0.000 0.499 193 K N 1.261 121.785 120.400 0.207 0.000 3.548 193 K HA -0.152 4.164 4.320 -0.008 0.000 0.296 193 K C -0.902 175.759 176.600 0.101 0.000 1.324 193 K CA 1.135 57.525 56.287 0.171 0.000 0.976 193 K CB -1.152 31.437 32.500 0.148 0.000 1.294 193 K HN 0.713 nan 8.250 nan 0.000 0.464 194 D N 1.038 121.487 120.400 0.082 0.000 2.414 194 D HA 0.093 4.728 4.640 -0.008 0.000 0.242 194 D C 0.164 176.501 176.300 0.062 0.000 1.129 194 D CA -0.009 54.020 54.000 0.048 0.000 0.885 194 D CB 0.701 41.506 40.800 0.009 0.000 1.198 194 D HN 0.092 nan 8.370 nan 0.000 0.437 195 L N 2.486 123.739 121.223 0.049 0.000 2.395 195 L HA 0.292 4.627 4.340 -0.008 0.000 0.269 195 L C -0.255 176.652 176.870 0.062 0.000 1.133 195 L CA -0.076 54.801 54.840 0.062 0.000 0.812 195 L CB 0.638 42.734 42.059 0.061 0.000 1.125 195 L HN 0.292 nan 8.230 nan 0.000 0.452 196 I N 5.960 126.570 120.570 0.066 0.000 2.336 196 I HA 0.375 4.540 4.170 -0.008 0.000 0.292 196 I C 0.072 176.211 176.117 0.038 0.000 0.991 196 I CA -0.406 60.922 61.300 0.047 0.000 1.227 196 I CB 0.926 38.913 38.000 -0.023 0.000 1.366 196 I HN 0.588 nan 8.210 nan 0.000 0.466 197 I N 3.798 124.391 120.570 0.037 0.000 3.457 197 I HA 0.603 4.768 4.170 -0.008 0.000 0.307 197 I C -1.157 174.976 176.117 0.026 0.000 1.138 197 I CA -1.078 60.243 61.300 0.035 0.000 0.974 197 I CB 2.198 40.223 38.000 0.043 0.000 1.324 197 I HN 0.171 nan 8.210 nan 0.000 0.485 198 I N 3.054 123.638 120.570 0.024 0.000 2.377 198 I HA 0.566 4.731 4.170 -0.008 0.000 0.293 198 I C -0.388 175.743 176.117 0.023 0.000 0.987 198 I CA -0.458 60.861 61.300 0.032 0.000 1.185 198 I CB 1.303 39.317 38.000 0.023 0.000 1.341 198 I HN 0.519 nan 8.210 nan 0.000 0.455 199 L N 4.345 125.583 121.223 0.025 0.000 2.415 199 L HA 0.418 4.753 4.340 -0.008 0.000 0.256 199 L C 0.151 177.025 176.870 0.006 0.000 1.010 199 L CA -1.068 53.780 54.840 0.013 0.000 0.826 199 L CB 2.774 44.841 42.059 0.013 0.000 1.405 199 L HN 0.509 nan 8.230 nan 0.000 0.410 200 K N 1.060 121.458 120.400 -0.004 0.000 2.511 200 K HA 0.032 4.348 4.320 -0.008 0.000 0.280 200 K C -0.751 175.839 176.600 -0.016 0.000 1.008 200 K CA -0.336 55.942 56.287 -0.014 0.000 1.050 200 K CB 0.357 32.848 32.500 -0.014 0.000 0.889 200 K HN 0.562 nan 8.250 nan 0.000 0.484 201 c N 4.850 123.431 118.600 -0.032 0.000 2.638 201 c HA 0.040 4.606 4.570 -0.008 0.000 0.410 201 c C 0.938 175.007 174.090 -0.035 0.000 1.404 201 c CA -0.151 56.153 56.329 -0.041 0.000 1.651 201 c CB -0.659 41.801 42.510 -0.083 0.000 2.495 201 c HN 0.854 nan 8.230 nan 0.000 0.606 202 Q N 0.848 120.633 119.800 -0.025 0.000 2.093 202 Q HA 0.246 4.581 4.340 -0.008 0.000 0.217 202 Q C 1.429 177.417 176.000 -0.021 0.000 0.785 202 Q CA 0.481 56.273 55.803 -0.019 0.000 1.038 202 Q CB 0.876 29.609 28.738 -0.008 0.000 1.190 202 Q HN 1.130 nan 8.270 nan 0.000 0.468 203 G N 1.042 109.822 108.800 -0.033 0.000 2.162 203 G HA2 -0.283 3.673 3.960 -0.008 0.000 0.260 203 G HA3 -0.283 3.673 3.960 -0.008 0.000 0.260 203 G C 0.089 174.970 174.900 -0.030 0.000 0.976 203 G CA 0.102 45.177 45.100 -0.042 0.000 0.655 203 G HN 0.259 nan 8.290 nan 0.000 0.533 204 L N -0.261 120.954 121.223 -0.013 0.000 2.456 204 L HA 0.337 4.672 4.340 -0.008 0.000 0.257 204 L C -0.621 176.253 176.870 0.007 0.000 1.162 204 L CA -2.024 52.823 54.840 0.011 0.000 0.808 204 L CB 0.779 42.857 42.059 0.033 0.000 1.136 204 L HN -0.161 nan 8.230 nan 0.000 0.466 205 P HA -0.143 nan 4.420 nan 0.000 0.219 205 P C 1.305 178.630 177.300 0.041 0.000 1.146 205 P CA 1.049 64.165 63.100 0.027 0.000 0.808 205 P CB 0.106 31.800 31.700 -0.010 0.000 0.779 206 S N -1.557 114.220 115.700 0.129 0.000 2.555 206 S HA -0.081 4.384 4.470 -0.008 0.000 0.230 206 S C 1.496 176.019 174.600 -0.128 0.000 0.978 206 S CA 0.650 58.832 58.200 -0.030 0.000 0.934 206 S CB -0.815 62.309 63.200 -0.126 0.000 0.766 206 S HN 0.269 nan 8.310 nan 0.000 0.533 207 Q N -0.038 119.690 119.800 -0.120 0.000 2.171 207 Q HA 0.324 4.659 4.340 -0.008 0.000 0.218 207 Q C 0.172 176.076 176.000 -0.160 0.000 0.822 207 Q CA -0.272 55.513 55.803 -0.032 0.000 0.987 207 Q CB 0.680 29.432 28.738 0.023 0.000 1.144 207 Q HN 0.438 nan 8.270 nan 0.000 0.494 208 R N 0.205 120.447 120.500 -0.431 0.000 2.346 208 R HA 0.393 4.728 4.340 -0.008 0.000 0.311 208 R C -1.738 174.108 176.300 -0.756 0.000 0.983 208 R CA -0.043 55.836 56.100 -0.369 0.000 0.880 208 R CB 0.714 30.896 30.300 -0.197 0.000 1.100 208 R HN -0.067 nan 8.270 nan 0.000 0.453 209 W N 4.369 125.673 121.300 0.007 0.000 3.031 209 W HA 0.457 5.112 4.660 -0.008 0.000 0.337 209 W C -1.296 175.275 176.519 0.087 0.000 1.187 209 W CA -0.698 56.621 57.345 -0.044 0.000 1.166 209 W CB 1.495 30.834 29.460 -0.202 0.000 1.437 209 W HN 0.410 nan 8.180 nan 0.000 0.551 210 F N 2.135 122.133 119.950 0.081 0.000 2.557 210 F HA 0.569 5.091 4.527 -0.008 0.000 0.316 210 F C -1.522 174.275 175.800 -0.005 0.000 1.141 210 F CA -1.195 56.858 58.000 0.088 0.000 0.922 210 F CB 0.905 39.941 39.000 0.061 0.000 1.194 210 F HN 0.138 nan 8.300 nan 0.000 0.443 211 F N 6.058 125.837 119.950 -0.285 0.000 2.375 211 F HA 0.237 4.759 4.527 -0.008 0.000 0.362 211 F C 0.450 175.776 175.800 -0.791 0.000 1.129 211 F CA -0.626 57.138 58.000 -0.393 0.000 1.154 211 F CB 0.230 39.140 39.000 -0.150 0.000 1.205 211 F HN 0.519 nan 8.300 nan 0.000 0.513 212 N N 0.221 118.498 118.700 -0.706 0.000 2.413 212 N HA 0.100 4.835 4.740 -0.008 0.000 0.266 212 N C 0.862 176.268 175.510 -0.173 0.000 1.238 212 N CA -0.220 52.443 53.050 -0.645 0.000 0.972 212 N CB 0.623 38.830 38.487 -0.467 0.000 1.210 212 N HN 0.346 nan 8.380 nan 0.000 0.547 213 S N -1.906 113.759 115.700 -0.058 0.000 2.561 213 S HA -0.009 4.457 4.470 -0.008 0.000 0.225 213 S C 0.156 174.767 174.600 0.019 0.000 0.977 213 S CA 0.281 58.488 58.200 0.011 0.000 0.926 213 S CB -0.250 62.979 63.200 0.047 0.000 0.769 213 S HN 0.562 nan 8.310 nan 0.000 0.533 214 D N 1.303 121.710 120.400 0.013 0.000 2.328 214 D HA 0.272 4.907 4.640 -0.008 0.000 0.221 214 D C 1.394 177.716 176.300 0.038 0.000 1.072 214 D CA 0.667 54.683 54.000 0.026 0.000 0.850 214 D CB 0.131 40.948 40.800 0.029 0.000 0.922 214 D HN 0.580 nan 8.370 nan 0.000 0.516 215 G N 0.532 109.362 108.800 0.049 0.000 2.143 215 G HA2 -0.212 3.744 3.960 -0.008 0.000 0.249 215 G HA3 -0.212 3.744 3.960 -0.008 0.000 0.249 215 G C 0.523 175.519 174.900 0.161 0.000 0.981 215 G CA 0.234 45.395 45.100 0.102 0.000 0.665 215 G HN 0.603 nan 8.290 nan 0.000 0.528 216 A N -0.436 122.440 122.820 0.094 0.000 2.279 216 A HA 0.827 5.142 4.320 -0.008 0.000 0.303 216 A C 0.209 177.763 177.584 -0.050 0.000 1.108 216 A CA -0.454 51.656 52.037 0.121 0.000 0.830 216 A CB 0.690 19.731 19.000 0.067 0.000 1.106 216 A HN 0.766 nan 8.150 nan 0.000 0.493 217 I N 2.038 122.526 120.570 -0.136 0.000 2.359 217 I HA 0.281 4.447 4.170 -0.008 0.000 0.284 217 I C -0.792 175.272 176.117 -0.090 0.000 1.018 217 I CA -0.532 60.504 61.300 -0.441 0.000 1.173 217 I CB 1.389 38.830 38.000 -0.931 0.000 1.326 217 I HN 0.245 nan 8.210 nan 0.000 0.462 218 V N 5.779 125.696 119.914 0.006 0.000 2.481 218 V HA 0.230 4.345 4.120 -0.008 0.000 0.286 218 V C 0.370 176.551 176.094 0.146 0.000 1.042 218 V CA -0.734 61.641 62.300 0.126 0.000 0.928 218 V CB 1.679 33.584 31.823 0.137 0.000 0.986 218 V HN 0.737 nan 8.190 nan 0.000 0.462 219 N N 5.404 124.083 118.700 -0.035 0.000 2.462 219 N HA 0.228 4.963 4.740 -0.008 0.000 0.242 219 N C -2.005 173.346 175.510 -0.266 0.000 1.010 219 N CA -1.567 51.222 53.050 -0.436 0.000 0.939 219 N CB 2.221 40.362 38.487 -0.577 0.000 1.127 219 N HN 0.293 nan 8.380 nan 0.000 0.509 220 P HA -0.151 nan 4.420 nan 0.000 0.215 220 P C 1.181 178.135 177.300 -0.577 0.000 1.153 220 P CA 1.263 64.136 63.100 -0.379 0.000 0.853 220 P CB 0.319 31.820 31.700 -0.331 0.000 0.788 221 K N 0.539 120.687 120.400 -0.422 0.000 2.009 221 K HA -0.144 4.171 4.320 -0.008 0.000 0.210 221 K C 2.119 178.538 176.600 -0.300 0.000 1.049 221 K CA 2.456 58.521 56.287 -0.371 0.000 0.929 221 K CB -1.160 31.139 32.500 -0.337 0.000 0.714 221 K HN 0.151 nan 8.250 nan 0.000 0.440 222 S N -0.434 115.160 115.700 -0.176 0.000 2.428 222 S HA -0.046 4.420 4.470 -0.008 0.000 0.230 222 S C 0.802 175.339 174.600 -0.104 0.000 1.014 222 S CA 0.824 58.979 58.200 -0.074 0.000 0.957 222 S CB -0.283 62.952 63.200 0.058 0.000 0.784 222 S HN 0.466 nan 8.310 nan 0.000 0.499 223 R N -0.857 119.557 120.500 -0.143 0.000 3.653 223 R HA -0.097 4.239 4.340 -0.008 0.000 0.485 223 R C -0.494 175.777 176.300 -0.047 0.000 0.840 223 R CA 1.147 57.181 56.100 -0.109 0.000 1.409 223 R CB -2.235 28.006 30.300 -0.098 0.000 2.089 223 R HN 0.418 nan 8.270 nan 0.000 0.482 224 L N 1.223 122.430 121.223 -0.026 0.000 2.416 224 L HA 0.683 5.018 4.340 -0.008 0.000 0.262 224 L C 0.882 177.807 176.870 0.091 0.000 1.093 224 L CA -0.992 53.861 54.840 0.020 0.000 0.801 224 L CB 1.242 43.314 42.059 0.021 0.000 1.191 224 L HN -0.036 nan 8.230 nan 0.000 0.459 225 V N -1.408 118.588 119.914 0.137 0.000 3.074 225 V HA 0.497 4.613 4.120 -0.008 0.000 0.314 225 V C -0.030 176.183 176.094 0.199 0.000 1.117 225 V CA -1.100 61.303 62.300 0.171 0.000 1.014 225 V CB 2.017 33.925 31.823 0.141 0.000 1.057 225 V HN 0.686 nan 8.190 nan 0.000 0.438 226 M N 3.165 122.838 119.600 0.122 0.000 2.248 226 M HA 0.293 4.769 4.480 -0.008 0.000 0.345 226 M C -0.447 176.053 176.300 0.332 0.000 1.243 226 M CA 0.802 56.140 55.300 0.063 0.000 1.090 226 M CB 0.047 32.388 32.600 -0.432 0.000 1.683 226 M HN 0.940 nan 8.290 nan 0.000 0.450 227 D N 2.757 123.322 120.400 0.275 0.000 2.970 227 D HA 0.257 4.892 4.640 -0.008 0.000 0.230 227 D C -1.546 174.831 176.300 0.129 0.000 1.276 227 D CA -0.439 53.676 54.000 0.192 0.000 0.910 227 D CB 2.079 42.959 40.800 0.134 0.000 1.590 227 D HN 0.282 nan 8.370 nan 0.000 0.551 228 V N 4.887 124.820 119.914 0.033 0.000 2.397 228 V HA 0.176 4.291 4.120 -0.008 0.000 0.262 228 V C 1.222 177.241 176.094 -0.126 0.000 1.047 228 V CA -0.299 61.990 62.300 -0.019 0.000 1.003 228 V CB 0.317 32.081 31.823 -0.099 0.000 1.037 228 V HN 0.437 nan 8.190 nan 0.000 0.480 229 R N 4.981 125.443 120.500 -0.064 0.000 2.504 229 R HA 0.200 4.535 4.340 -0.008 0.000 0.291 229 R C 1.150 177.361 176.300 -0.149 0.000 0.974 229 R CA 0.824 56.856 56.100 -0.112 0.000 1.077 229 R CB -0.037 30.231 30.300 -0.055 0.000 0.926 229 R HN 1.170 nan 8.270 nan 0.000 0.407 230 A N 3.115 125.809 122.820 -0.209 0.000 2.816 230 A HA -0.252 4.063 4.320 -0.008 0.000 0.270 230 A C 0.710 178.180 177.584 -0.190 0.000 1.413 230 A CA 1.228 53.153 52.037 -0.186 0.000 0.866 230 A CB -1.906 17.021 19.000 -0.121 0.000 1.032 230 A HN 1.124 nan 8.150 nan 0.000 0.642 231 S N -1.449 114.073 115.700 -0.297 0.000 3.521 231 S HA -0.228 4.238 4.470 -0.008 0.000 0.362 231 S C -0.048 174.487 174.600 -0.109 0.000 1.044 231 S CA 1.179 59.114 58.200 -0.441 0.000 1.091 231 S CB -1.257 61.691 63.200 -0.419 0.000 0.908 231 S HN 1.546 nan 8.310 nan 0.000 0.473 232 N N 0.784 119.450 118.700 -0.057 0.000 2.623 232 N HA 0.362 5.098 4.740 -0.008 0.000 0.256 232 N C 0.793 176.328 175.510 0.042 0.000 1.045 232 N CA -0.005 53.057 53.050 0.019 0.000 0.863 232 N CB 1.343 39.816 38.487 -0.022 0.000 1.182 232 N HN 0.166 nan 8.380 nan 0.000 0.523 233 V N 1.532 121.512 119.914 0.111 0.000 2.594 233 V HA -0.122 3.993 4.120 -0.008 0.000 0.253 233 V C 1.933 178.041 176.094 0.023 0.000 1.069 233 V CA 2.090 64.452 62.300 0.103 0.000 1.082 233 V CB -1.003 30.901 31.823 0.134 0.000 0.680 233 V HN 0.611 nan 8.190 nan 0.000 0.469 234 S N 0.544 116.241 115.700 -0.005 0.000 2.474 234 S HA 0.006 4.472 4.470 -0.008 0.000 0.235 234 S C 1.815 176.354 174.600 -0.102 0.000 0.997 234 S CA 1.470 59.636 58.200 -0.056 0.000 0.949 234 S CB -0.842 62.333 63.200 -0.041 0.000 0.766 234 S HN 0.638 nan 8.310 nan 0.000 0.517 235 L N 0.326 121.502 121.223 -0.079 0.000 2.275 235 L HA 0.163 4.498 4.340 -0.008 0.000 0.215 235 L C 1.179 177.953 176.870 -0.159 0.000 1.119 235 L CA 0.455 55.237 54.840 -0.097 0.000 0.790 235 L CB -0.590 41.434 42.059 -0.058 0.000 0.919 235 L HN 0.283 nan 8.230 nan 0.000 0.443 236 R N 0.810 121.205 120.500 -0.175 0.000 3.333 236 R HA -0.167 4.168 4.340 -0.008 0.000 0.256 236 R C -0.595 175.682 176.300 -0.038 0.000 1.010 236 R CA 0.518 56.441 56.100 -0.296 0.000 0.680 236 R CB -1.865 27.833 30.300 -1.004 0.000 1.102 236 R HN 0.487 nan 8.270 nan 0.000 0.440 237 E N 0.635 120.876 120.200 0.070 0.000 2.263 237 E HA 0.369 4.715 4.350 -0.008 0.000 0.268 237 E C -0.384 176.292 176.600 0.127 0.000 0.884 237 E CA -0.882 55.586 56.400 0.113 0.000 0.766 237 E CB 1.693 31.419 29.700 0.043 0.000 1.196 237 E HN 0.007 nan 8.360 nan 0.000 0.416 238 I N 4.810 125.471 120.570 0.152 0.000 2.404 238 I HA 0.463 4.628 4.170 -0.008 0.000 0.293 238 I C 0.315 176.486 176.117 0.089 0.000 0.992 238 I CA -0.713 60.661 61.300 0.123 0.000 1.149 238 I CB 0.832 38.896 38.000 0.108 0.000 1.315 238 I HN 0.548 nan 8.210 nan 0.000 0.446 239 I N 4.548 125.173 120.570 0.091 0.000 3.067 239 I HA 0.664 4.829 4.170 -0.008 0.000 0.312 239 I C -0.185 176.021 176.117 0.148 0.000 1.073 239 I CA -1.138 60.227 61.300 0.108 0.000 1.016 239 I CB 2.331 40.395 38.000 0.107 0.000 1.227 239 I HN 0.474 nan 8.210 nan 0.000 0.456 240 I N 0.447 121.121 120.570 0.173 0.000 2.440 240 I HA 0.661 4.826 4.170 -0.008 0.000 0.294 240 I C -1.298 174.984 176.117 0.275 0.000 0.995 240 I CA -0.177 61.248 61.300 0.208 0.000 1.306 240 I CB 1.418 39.526 38.000 0.180 0.000 1.407 240 I HN 0.642 nan 8.210 nan 0.000 0.501 241 F N 5.610 125.598 119.950 0.064 0.000 2.678 241 F HA 0.596 5.118 4.527 -0.008 0.000 0.308 241 F C -2.717 173.107 175.800 0.040 0.000 1.118 241 F CA -2.217 55.809 58.000 0.042 0.000 0.959 241 F CB 2.181 41.200 39.000 0.032 0.000 1.305 241 F HN 0.325 nan 8.300 nan 0.000 0.443 242 P HA 0.175 nan 4.420 nan 0.000 0.266 242 P C -1.189 176.128 177.300 0.029 0.000 1.195 242 P CA 0.012 62.987 63.100 -0.208 0.000 0.768 242 P CB 0.426 31.908 31.700 -0.363 0.000 0.838 243 A N 2.709 125.556 122.820 0.044 0.000 2.524 243 A HA 0.279 4.594 4.320 -0.008 0.000 0.250 243 A C 1.241 178.875 177.584 0.083 0.000 1.078 243 A CA 0.725 52.813 52.037 0.084 0.000 0.761 243 A CB -0.653 18.383 19.000 0.060 0.000 1.012 243 A HN 0.663 nan 8.150 nan 0.000 0.500 244 T N -0.777 113.840 114.554 0.105 0.000 2.975 244 T HA 0.427 4.772 4.350 -0.008 0.000 0.257 244 T C 1.386 176.116 174.700 0.050 0.000 1.003 244 T CA 1.004 63.154 62.100 0.084 0.000 0.932 244 T CB 0.090 69.024 68.868 0.109 0.000 1.087 244 T HN 2.303 nan 8.240 nan 0.000 0.512 245 G N 2.101 110.928 108.800 0.045 0.000 2.189 245 G HA2 -0.271 3.685 3.960 -0.008 0.000 0.267 245 G HA3 -0.271 3.685 3.960 -0.008 0.000 0.267 245 G C 0.002 174.905 174.900 0.005 0.000 0.975 245 G CA 0.065 45.180 45.100 0.025 0.000 0.644 245 G HN 0.622 nan 8.290 nan 0.000 0.537 246 N N 0.736 119.433 118.700 -0.004 0.000 2.444 246 N HA 0.356 5.092 4.740 -0.008 0.000 0.255 246 N C -1.113 174.360 175.510 -0.061 0.000 1.255 246 N CA -1.383 51.648 53.050 -0.031 0.000 0.933 246 N CB 0.746 39.204 38.487 -0.050 0.000 1.143 246 N HN -0.034 nan 8.380 nan 0.000 0.453 247 P HA -0.133 nan 4.420 nan 0.000 0.217 247 P C 0.741 177.989 177.300 -0.086 0.000 1.148 247 P CA 1.189 64.288 63.100 -0.001 0.000 0.828 247 P CB 0.090 31.874 31.700 0.141 0.000 0.783 248 N N -0.645 117.865 118.700 -0.317 0.000 2.571 248 N HA -0.125 4.610 4.740 -0.008 0.000 0.189 248 N C 0.930 176.233 175.510 -0.345 0.000 1.154 248 N CA 0.816 53.536 53.050 -0.550 0.000 0.907 248 N CB -0.540 37.515 38.487 -0.720 0.000 0.977 248 N HN 0.299 nan 8.380 nan 0.000 0.449 249 Q N -0.735 118.917 119.800 -0.247 0.000 2.118 249 Q HA 0.207 4.543 4.340 -0.008 0.000 0.219 249 Q C -0.471 175.405 176.000 -0.207 0.000 0.794 249 Q CA -0.263 55.489 55.803 -0.085 0.000 1.035 249 Q CB 0.919 29.693 28.738 0.059 0.000 1.177 249 Q HN 0.308 nan 8.270 nan 0.000 0.478 250 Q N 0.004 119.534 119.800 -0.451 0.000 2.257 250 Q HA 0.293 4.629 4.340 -0.008 0.000 0.255 250 Q C -1.141 174.515 176.000 -0.573 0.000 0.920 250 Q CA 0.271 55.887 55.803 -0.311 0.000 0.927 250 Q CB 1.229 29.870 28.738 -0.161 0.000 1.229 250 Q HN 0.099 nan 8.270 nan 0.000 0.433 251 W N 0.981 122.295 121.300 0.023 0.000 3.127 251 W HA 0.597 5.253 4.660 -0.007 0.000 0.330 251 W C -0.948 175.609 176.519 0.063 0.000 1.187 251 W CA -0.651 56.716 57.345 0.036 0.000 1.198 251 W CB 1.272 30.738 29.460 0.010 0.000 1.408 251 W HN 0.164 nan 8.180 nan 0.000 0.529 252 V N 1.074 121.160 119.914 0.288 0.000 2.876 252 V HA 0.642 4.757 4.120 -0.008 0.000 0.312 252 V C -0.053 176.140 176.094 0.165 0.000 1.085 252 V CA -1.190 61.219 62.300 0.182 0.000 0.945 252 V CB 1.752 33.634 31.823 0.097 0.000 1.017 252 V HN 0.563 nan 8.190 nan 0.000 0.428 253 T N 1.068 115.664 114.554 0.070 0.000 2.856 253 T HA 0.584 4.929 4.350 -0.008 0.000 0.292 253 T C -0.561 174.151 174.700 0.020 0.000 0.980 253 T CA -0.709 61.398 62.100 0.011 0.000 1.091 253 T CB 1.351 70.128 68.868 -0.151 0.000 0.936 253 T HN 0.545 nan 8.240 nan 0.000 0.503 254 Q N 2.574 122.399 119.800 0.042 0.000 2.363 254 Q HA 0.352 4.687 4.340 -0.008 0.000 0.265 254 Q C -0.487 175.529 176.000 0.027 0.000 1.032 254 Q CA -0.589 55.234 55.803 0.033 0.000 0.746 254 Q CB 1.968 30.734 28.738 0.047 0.000 1.237 254 Q HN 0.684 nan 8.270 nan 0.000 0.475 255 V N 3.805 123.723 119.914 0.007 0.000 2.694 255 V HA -0.009 4.106 4.120 -0.008 0.000 0.306 255 V C 0.727 176.826 176.094 0.010 0.000 1.054 255 V CA 0.399 62.701 62.300 0.003 0.000 1.161 255 V CB 0.148 31.965 31.823 -0.009 0.000 0.916 255 V HN 0.572 nan 8.190 nan 0.000 0.490 256 L N 6.877 128.106 121.223 0.010 0.000 2.343 256 L HA 0.499 4.835 4.340 -0.008 0.000 0.275 256 L C -1.373 175.497 176.870 -0.001 0.000 1.056 256 L CA -1.481 53.363 54.840 0.007 0.000 0.804 256 L CB 1.203 43.265 42.059 0.005 0.000 1.203 256 L HN 0.591 nan 8.230 nan 0.000 0.440 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 257 P CB 0.000 31.697 31.700 -0.005 0.000 0.726