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 3mod_1_H DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKR VEPKSCDK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.325 176.300 0.042 0.000 0.893 1 R CA 0.000 56.117 56.100 0.028 0.000 0.921 1 R CB 0.000 30.312 30.300 0.020 0.000 0.687 2 I N 3.142 123.731 120.570 0.031 0.000 2.441 2 I HA 0.214 4.384 4.170 -0.001 0.000 0.287 2 I C -0.477 175.688 176.117 0.079 0.000 1.049 2 I CA 0.500 61.835 61.300 0.060 0.000 1.381 2 I CB 1.557 39.523 38.000 -0.057 0.000 1.409 2 I HN 0.200 nan 8.210 nan 0.000 0.523 3 T N 6.935 121.568 114.554 0.131 0.000 2.912 3 T HA 0.710 5.060 4.350 -0.001 0.000 0.299 3 T C -0.655 174.155 174.700 0.184 0.000 1.052 3 T CA -0.644 61.532 62.100 0.125 0.000 0.996 3 T CB 1.951 70.874 68.868 0.092 0.000 1.070 3 T HN 0.158 nan 8.240 nan 0.000 0.465 4 L N 1.988 123.308 121.223 0.162 0.000 2.401 4 L HA 0.705 5.045 4.340 -0.001 0.000 0.266 4 L C -0.403 176.544 176.870 0.128 0.000 0.991 4 L CA -0.655 54.291 54.840 0.176 0.000 0.818 4 L CB 2.213 44.356 42.059 0.140 0.000 1.321 4 L HN 0.507 nan 8.230 nan 0.000 0.413 5 K N 1.582 122.051 120.400 0.116 0.000 2.507 5 K HA 0.570 4.890 4.320 -0.001 0.000 0.251 5 K C -1.219 175.446 176.600 0.109 0.000 0.943 5 K CA -0.613 55.735 56.287 0.102 0.000 0.794 5 K CB 1.566 34.114 32.500 0.081 0.000 1.188 5 K HN 0.541 nan 8.250 nan 0.000 0.428 6 E N 1.272 121.549 120.200 0.128 0.000 2.331 6 E HA 0.236 4.586 4.350 -0.001 0.000 0.272 6 E C -0.785 175.902 176.600 0.145 0.000 1.036 6 E CA -0.317 56.194 56.400 0.184 0.000 0.864 6 E CB 1.512 31.356 29.700 0.240 0.000 1.035 6 E HN 0.560 nan 8.360 nan 0.000 0.408 7 S N 0.714 116.501 115.700 0.145 0.000 2.595 7 S HA 0.950 5.419 4.470 -0.001 0.000 0.281 7 S C -0.034 174.601 174.600 0.057 0.000 1.117 7 S CA -0.342 57.908 58.200 0.084 0.000 0.873 7 S CB 2.144 65.379 63.200 0.058 0.000 1.108 7 S HN 0.783 nan 8.310 nan 0.000 0.477 8 G N 0.589 109.402 108.800 0.021 0.000 2.320 8 G HA2 0.494 4.454 3.960 -0.001 0.000 0.297 8 G HA3 0.494 4.454 3.960 -0.001 0.000 0.297 8 G C -3.538 171.351 174.900 -0.018 0.000 1.344 8 G CA -0.741 44.349 45.100 -0.016 0.000 0.851 8 G HN 0.731 nan 8.290 nan 0.000 0.567 9 P HA 0.329 nan 4.420 nan 0.000 0.280 9 P C -1.992 175.301 177.300 -0.012 0.000 1.244 9 P CA -1.320 61.769 63.100 -0.019 0.000 0.784 9 P CB 1.862 33.547 31.700 -0.025 0.000 0.913 10 P HA 0.045 nan 4.420 nan 0.000 0.225 10 P C 0.111 177.432 177.300 0.035 0.000 1.156 10 P CA 0.730 63.840 63.100 0.016 0.000 0.787 10 P CB 0.463 32.169 31.700 0.011 0.000 0.802 11 L N -0.289 120.958 121.223 0.039 0.000 2.464 11 L HA 0.503 4.843 4.340 -0.001 0.000 0.266 11 L C -1.307 175.593 176.870 0.049 0.000 0.965 11 L CA -0.893 53.990 54.840 0.072 0.000 0.833 11 L CB 2.498 44.624 42.059 0.112 0.000 1.296 11 L HN -0.376 nan 8.230 nan 0.000 0.405 12 V N 3.932 123.875 119.914 0.048 0.000 2.925 12 V HA 0.572 4.691 4.120 -0.001 0.000 0.311 12 V C -0.601 175.508 176.094 0.025 0.000 1.104 12 V CA -1.023 61.288 62.300 0.019 0.000 0.954 12 V CB 2.249 34.065 31.823 -0.013 0.000 1.022 12 V HN 0.614 nan 8.190 nan 0.000 0.427 13 K N 2.765 123.170 120.400 0.008 0.000 2.118 13 K HA 0.455 4.775 4.320 -0.001 0.000 0.267 13 K C -2.683 173.910 176.600 -0.010 0.000 0.991 13 K CA -1.843 54.443 56.287 -0.001 0.000 0.916 13 K CB 1.323 33.819 32.500 -0.008 0.000 1.041 13 K HN 0.323 nan 8.250 nan 0.000 0.455 14 P HA -0.114 nan 4.420 nan 0.000 0.264 14 P C 0.381 177.669 177.300 -0.020 0.000 1.183 14 P CA 1.072 64.162 63.100 -0.017 0.000 0.763 14 P CB 0.285 31.971 31.700 -0.022 0.000 0.807 15 T N -1.604 112.937 114.554 -0.021 0.000 6.424 15 T HA -0.223 4.126 4.350 -0.001 0.000 0.279 15 T C 0.299 174.982 174.700 -0.028 0.000 2.176 15 T CA 0.853 62.939 62.100 -0.024 0.000 3.628 15 T CB -2.208 66.646 68.868 -0.022 0.000 1.165 15 T HN 0.525 nan 8.240 nan 0.000 1.080 16 Q N 0.876 120.659 119.800 -0.029 0.000 2.222 16 Q HA 0.612 4.951 4.340 -0.001 0.000 0.211 16 Q C -0.175 175.797 176.000 -0.045 0.000 1.013 16 Q CA -0.377 55.406 55.803 -0.033 0.000 0.993 16 Q CB 0.764 29.485 28.738 -0.029 0.000 1.151 16 Q HN 0.428 nan 8.270 nan 0.000 0.544 17 T N 1.434 115.956 114.554 -0.052 0.000 2.794 17 T HA 0.419 4.768 4.350 -0.001 0.000 0.280 17 T C -0.951 173.697 174.700 -0.086 0.000 0.987 17 T CA -0.572 61.486 62.100 -0.070 0.000 0.993 17 T CB 0.638 69.467 68.868 -0.066 0.000 0.939 17 T HN 0.245 nan 8.240 nan 0.000 0.449 18 L N 3.671 124.823 121.223 -0.118 0.000 2.282 18 L HA 0.599 4.938 4.340 -0.001 0.000 0.288 18 L C -0.343 176.413 176.870 -0.190 0.000 1.033 18 L CA 0.157 54.902 54.840 -0.158 0.000 0.807 18 L CB 1.294 43.229 42.059 -0.207 0.000 1.209 18 L HN 0.577 nan 8.230 nan 0.000 0.423 19 T N 6.710 121.161 114.554 -0.171 0.000 2.791 19 T HA 0.576 4.925 4.350 -0.001 0.000 0.288 19 T C -0.419 174.169 174.700 -0.187 0.000 0.999 19 T CA -0.282 61.714 62.100 -0.174 0.000 0.952 19 T CB 0.562 69.364 68.868 -0.110 0.000 0.938 19 T HN 0.433 nan 8.240 nan 0.000 0.444 20 L N 2.884 123.942 121.223 -0.277 0.000 2.334 20 L HA 0.661 5.000 4.340 -0.001 0.000 0.276 20 L C 0.207 177.031 176.870 -0.076 0.000 1.014 20 L CA -0.874 53.832 54.840 -0.223 0.000 0.815 20 L CB 1.916 43.729 42.059 -0.410 0.000 1.268 20 L HN 0.511 nan 8.230 nan 0.000 0.428 21 T N 0.550 115.179 114.554 0.125 0.000 2.829 21 T HA 0.302 4.651 4.350 -0.001 0.000 0.280 21 T C -0.939 173.977 174.700 0.360 0.000 0.999 21 T CA -0.374 61.862 62.100 0.226 0.000 0.983 21 T CB 1.709 70.642 68.868 0.108 0.000 0.968 21 T HN 0.581 nan 8.240 nan 0.000 0.446 22 c N 3.317 122.151 118.600 0.390 0.000 2.298 22 c HA 0.702 5.272 4.570 -0.001 0.000 0.323 22 c C 0.141 174.336 174.090 0.175 0.000 1.284 22 c CA -0.329 56.151 56.329 0.251 0.000 1.577 22 c CB -0.648 41.931 42.510 0.115 0.000 2.249 22 c HN 0.924 nan 8.230 nan 0.000 0.497 23 S N 5.143 120.900 115.700 0.095 0.000 2.475 23 S HA 0.843 5.313 4.470 -0.001 0.000 0.298 23 S C -0.719 173.887 174.600 0.011 0.000 1.119 23 S CA -0.390 57.778 58.200 -0.053 0.000 1.085 23 S CB 0.866 64.028 63.200 -0.063 0.000 1.028 23 S HN 0.704 nan 8.310 nan 0.000 0.489 24 F N -0.262 119.647 119.950 -0.067 0.000 2.629 24 F HA 0.911 5.437 4.527 -0.001 0.000 0.316 24 F C -0.257 175.441 175.800 -0.171 0.000 1.081 24 F CA -1.036 56.907 58.000 -0.094 0.000 0.954 24 F CB 1.299 40.244 39.000 -0.090 0.000 1.337 24 F HN 0.517 nan 8.300 nan 0.000 0.474 25 S N -0.496 115.281 115.700 0.128 0.000 2.588 25 S HA 0.760 5.229 4.470 -0.001 0.000 0.275 25 S C 0.009 174.671 174.600 0.104 0.000 1.130 25 S CA -0.332 57.891 58.200 0.039 0.000 0.855 25 S CB 1.263 64.465 63.200 0.004 0.000 1.116 25 S HN 2.415 nan 8.310 nan 0.000 0.472 26 G N 0.287 109.130 108.800 0.070 0.000 2.195 26 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.224 26 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.224 26 G C -0.233 174.786 174.900 0.199 0.000 0.990 26 G CA 0.276 45.447 45.100 0.117 0.000 0.639 26 G HN 1.946 nan 8.290 nan 0.000 0.514 27 F N -0.342 119.644 119.950 0.061 0.000 2.711 27 F HA 0.879 5.405 4.527 -0.001 0.000 0.313 27 F C -0.507 175.396 175.800 0.171 0.000 1.141 27 F CA -1.002 57.029 58.000 0.051 0.000 0.941 27 F CB 1.344 40.304 39.000 -0.066 0.000 1.349 27 F HN 0.511 nan 8.300 nan 0.000 0.464 28 S N 1.111 116.932 115.700 0.203 0.000 2.542 28 S HA 0.511 4.981 4.470 -0.001 0.000 0.293 28 S C -0.135 174.621 174.600 0.260 0.000 1.089 28 S CA -0.772 57.511 58.200 0.139 0.000 0.961 28 S CB 1.645 64.915 63.200 0.118 0.000 1.062 28 S HN 0.952 nan 8.310 nan 0.000 0.483 29 L N 3.552 124.920 121.223 0.241 0.000 2.610 29 L HA 0.077 4.417 4.340 -0.001 0.000 0.232 29 L C 2.018 178.989 176.870 0.168 0.000 1.149 29 L CA 0.793 55.779 54.840 0.243 0.000 0.872 29 L CB -0.139 42.075 42.059 0.258 0.000 0.992 29 L HN 0.881 nan 8.230 nan 0.000 0.447 30 S N -2.919 112.870 115.700 0.149 0.000 2.575 30 S HA 0.030 4.499 4.470 -0.001 0.000 0.215 30 S C 0.473 175.154 174.600 0.136 0.000 0.966 30 S CA -0.557 57.715 58.200 0.119 0.000 0.911 30 S CB -0.189 63.068 63.200 0.096 0.000 0.780 30 S HN 0.186 nan 8.310 nan 0.000 0.514 31 D N 2.415 122.915 120.400 0.167 0.000 2.458 31 D HA 0.105 4.745 4.640 -0.001 0.000 0.243 31 D C -0.351 176.053 176.300 0.175 0.000 1.146 31 D CA -0.110 54.001 54.000 0.185 0.000 0.877 31 D CB 0.053 40.980 40.800 0.212 0.000 1.176 31 D HN 0.390 nan 8.370 nan 0.000 0.461 32 F N 1.650 121.639 119.950 0.065 0.000 2.571 32 F HA 0.212 4.738 4.527 -0.002 0.000 0.390 32 F C 1.626 177.446 175.800 0.035 0.000 1.043 32 F CA 1.099 59.125 58.000 0.044 0.000 1.164 32 F CB 0.079 39.095 39.000 0.027 0.000 1.049 32 F HN 0.569 nan 8.300 nan 0.000 0.552 33 G N 3.579 112.044 108.800 -0.559 0.000 2.179 33 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.260 33 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.260 33 G C 0.203 175.055 174.900 -0.080 0.000 0.977 33 G CA 0.056 44.914 45.100 -0.403 0.000 0.641 33 G HN 0.756 nan 8.290 nan 0.000 0.533 34 V N 0.260 120.158 119.914 -0.026 0.000 3.432 34 V HA 0.588 4.707 4.120 -0.001 0.000 0.304 34 V C 1.169 177.243 176.094 -0.033 0.000 1.107 34 V CA 1.268 63.537 62.300 -0.051 0.000 1.153 34 V CB 1.404 33.236 31.823 0.016 0.000 1.072 34 V HN 1.555 nan 8.190 nan 0.000 0.485 35 G N 1.151 109.714 108.800 -0.397 0.000 2.489 35 G HA2 0.450 4.410 3.960 -0.001 0.000 0.291 35 G HA3 0.450 4.410 3.960 -0.001 0.000 0.291 35 G C -2.328 172.298 174.900 -0.457 0.000 1.487 35 G CA -0.816 44.085 45.100 -0.331 0.000 0.795 35 G HN 0.549 nan 8.290 nan 0.000 0.513 36 W N -0.026 121.101 121.300 -0.289 0.000 2.632 36 W HA 0.777 5.437 4.660 0.001 0.000 0.328 36 W C -0.434 175.956 176.519 -0.214 0.000 1.044 36 W CA -0.664 56.571 57.345 -0.183 0.000 1.225 36 W CB 2.141 31.542 29.460 -0.098 0.000 1.396 36 W HN 0.380 nan 8.180 nan 0.000 0.499 37 I N 3.095 123.782 120.570 0.196 0.000 2.730 37 I HA 0.549 4.718 4.170 -0.001 0.000 0.298 37 I C -0.212 176.089 176.117 0.307 0.000 1.089 37 I CA -1.214 60.223 61.300 0.228 0.000 1.041 37 I CB 2.065 40.251 38.000 0.311 0.000 1.235 37 I HN 0.426 nan 8.210 nan 0.000 0.423 38 R N 3.569 124.158 120.500 0.150 0.000 2.854 38 R HA 0.783 5.123 4.340 -0.001 0.000 0.271 38 R C -1.299 175.021 176.300 0.033 0.000 0.994 38 R CA -0.912 55.130 56.100 -0.097 0.000 0.945 38 R CB 1.957 31.875 30.300 -0.637 0.000 1.194 38 R HN 0.640 nan 8.270 nan 0.000 0.476 39 Q N 1.952 121.732 119.800 -0.034 0.000 2.337 39 Q HA 0.393 4.732 4.340 -0.001 0.000 0.260 39 Q C -2.600 173.396 176.000 -0.007 0.000 0.982 39 Q CA -2.171 53.671 55.803 0.064 0.000 0.734 39 Q CB 2.476 31.354 28.738 0.233 0.000 1.272 39 Q HN 0.457 nan 8.270 nan 0.000 0.461 40 P HA 0.143 nan 4.420 nan 0.000 0.271 40 P C -2.563 174.760 177.300 0.038 0.000 1.218 40 P CA -1.086 62.020 63.100 0.010 0.000 0.780 40 P CB 0.055 31.767 31.700 0.021 0.000 0.901 41 P HA -0.034 nan 4.420 nan 0.000 0.258 41 P C 1.069 178.404 177.300 0.057 0.000 1.172 41 P CA 1.607 64.743 63.100 0.060 0.000 0.762 41 P CB -0.268 31.479 31.700 0.078 0.000 0.764 42 G N 2.017 110.851 108.800 0.056 0.000 2.189 42 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.267 42 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.267 42 G C 0.272 175.199 174.900 0.045 0.000 0.975 42 G CA 0.256 45.386 45.100 0.050 0.000 0.644 42 G HN 0.538 nan 8.290 nan 0.000 0.537 43 K N -0.302 120.126 120.400 0.047 0.000 2.312 43 K HA 0.822 5.141 4.320 -0.001 0.000 0.236 43 K C 0.575 177.205 176.600 0.050 0.000 1.079 43 K CA -0.295 56.019 56.287 0.045 0.000 0.900 43 K CB 1.397 33.923 32.500 0.043 0.000 1.297 43 K HN 0.417 nan 8.250 nan 0.000 0.498 44 A N 0.726 123.577 122.820 0.051 0.000 2.259 44 A HA 0.439 4.758 4.320 -0.001 0.000 0.278 44 A C -0.045 177.588 177.584 0.083 0.000 1.107 44 A CA -0.572 51.499 52.037 0.057 0.000 0.828 44 A CB -0.018 19.012 19.000 0.050 0.000 1.111 44 A HN 0.545 nan 8.150 nan 0.000 0.498 45 L N 0.540 121.821 121.223 0.097 0.000 2.426 45 L HA 0.306 4.646 4.340 -0.001 0.000 0.271 45 L C 0.587 177.556 176.870 0.165 0.000 1.169 45 L CA 0.277 55.209 54.840 0.153 0.000 0.836 45 L CB 0.427 42.583 42.059 0.162 0.000 1.112 45 L HN 0.850 nan 8.230 nan 0.000 0.465 46 E N 2.745 123.059 120.200 0.190 0.000 2.241 46 E HA 0.133 4.482 4.350 -0.001 0.000 0.263 46 E C -1.578 175.173 176.600 0.252 0.000 0.882 46 E CA -0.796 55.719 56.400 0.191 0.000 0.769 46 E CB 1.140 30.913 29.700 0.122 0.000 1.185 46 E HN 0.487 nan 8.360 nan 0.000 0.415 47 W N 6.567 127.929 121.300 0.103 0.000 2.303 47 W HA 0.203 4.861 4.660 -0.002 0.000 0.318 47 W C -0.251 176.335 176.519 0.111 0.000 1.362 47 W CA -0.068 57.338 57.345 0.102 0.000 1.234 47 W CB 0.615 30.119 29.460 0.073 0.000 1.248 47 W HN 0.694 nan 8.180 nan 0.000 0.546 48 L N 4.546 125.486 121.223 -0.471 0.000 2.347 48 L HA 0.548 4.887 4.340 -0.001 0.000 0.196 48 L C 0.887 177.291 176.870 -0.776 0.000 1.072 48 L CA 0.353 54.950 54.840 -0.405 0.000 0.817 48 L CB -0.672 41.316 42.059 -0.118 0.000 1.029 48 L HN 0.496 nan 8.230 nan 0.000 0.478 49 A N -0.406 121.723 122.820 -1.152 0.000 2.567 49 A HA 0.673 4.992 4.320 -0.001 0.000 0.291 49 A C -1.914 175.322 177.584 -0.580 0.000 1.048 49 A CA -0.323 51.216 52.037 -0.830 0.000 0.661 49 A CB 1.560 20.402 19.000 -0.262 0.000 1.288 49 A HN 0.031 nan 8.150 nan 0.000 0.424 50 I N 0.573 120.953 120.570 -0.317 0.000 2.752 50 I HA 0.729 4.899 4.170 -0.001 0.000 0.295 50 I C -1.669 174.259 176.117 -0.316 0.000 1.219 50 I CA -0.864 60.295 61.300 -0.236 0.000 1.030 50 I CB 1.714 39.648 38.000 -0.110 0.000 1.259 50 I HN 0.814 nan 8.210 nan 0.000 0.423 51 I N 6.140 126.503 120.570 -0.345 0.000 2.608 51 I HA 0.512 4.681 4.170 -0.001 0.000 0.295 51 I C -1.519 174.367 176.117 -0.386 0.000 1.049 51 I CA -0.358 60.787 61.300 -0.259 0.000 1.063 51 I CB 1.618 39.575 38.000 -0.072 0.000 1.248 51 I HN 0.530 nan 8.210 nan 0.000 0.424 52 Y N 3.034 123.308 120.300 -0.044 0.000 2.631 52 Y HA 0.273 4.822 4.550 -0.002 0.000 0.328 52 Y C 1.568 177.442 175.900 -0.044 0.000 1.118 52 Y CA -0.104 57.957 58.100 -0.066 0.000 1.206 52 Y CB 1.506 39.907 38.460 -0.099 0.000 1.337 52 Y HN 0.604 nan 8.280 nan 0.000 0.515 53 S N -0.806 114.968 115.700 0.123 0.000 2.442 53 S HA -0.190 4.279 4.470 -0.001 0.000 0.236 53 S C 0.809 175.430 174.600 0.036 0.000 1.007 53 S CA 1.597 59.834 58.200 0.062 0.000 0.965 53 S CB -0.519 62.699 63.200 0.030 0.000 0.773 53 S HN 0.797 nan 8.310 nan 0.000 0.504 54 D N -0.138 120.270 120.400 0.013 0.000 2.325 54 D HA 0.151 4.791 4.640 -0.001 0.000 0.225 54 D C 0.215 176.535 176.300 0.033 0.000 1.096 54 D CA 0.266 54.267 54.000 0.002 0.000 0.844 54 D CB -0.543 40.224 40.800 -0.054 0.000 0.925 54 D HN 0.212 nan 8.370 nan 0.000 0.513 55 D N -0.316 120.121 120.400 0.062 0.000 3.077 55 D HA -0.190 4.450 4.640 -0.001 0.000 0.212 55 D C -0.793 175.550 176.300 0.072 0.000 1.125 55 D CA 0.747 54.786 54.000 0.064 0.000 0.970 55 D CB -1.270 39.561 40.800 0.050 0.000 1.110 55 D HN 0.416 nan 8.370 nan 0.000 0.419 56 D N 0.675 121.135 120.400 0.099 0.000 2.424 56 D HA 0.315 4.954 4.640 -0.001 0.000 0.244 56 D C -0.111 176.289 176.300 0.167 0.000 1.134 56 D CA 0.588 54.662 54.000 0.124 0.000 0.881 56 D CB 0.471 41.328 40.800 0.094 0.000 1.191 56 D HN 0.156 nan 8.370 nan 0.000 0.445 57 K N 3.150 123.593 120.400 0.072 0.000 2.468 57 K HA 0.573 4.892 4.320 -0.001 0.000 0.252 57 K C -0.531 175.986 176.600 -0.139 0.000 0.932 57 K CA -1.033 55.204 56.287 -0.083 0.000 0.794 57 K CB 2.211 34.622 32.500 -0.147 0.000 1.241 57 K HN 0.196 nan 8.250 nan 0.000 0.428 58 R N 1.854 122.209 120.500 -0.242 0.000 2.744 58 R HA 0.458 4.797 4.340 -0.001 0.000 0.279 58 R C -1.312 174.795 176.300 -0.321 0.000 0.977 58 R CA -0.818 55.209 56.100 -0.122 0.000 0.906 58 R CB 1.344 31.763 30.300 0.199 0.000 1.197 58 R HN 0.616 nan 8.270 nan 0.000 0.463 59 Y N -0.744 119.663 120.300 0.178 0.000 2.499 59 Y HA 0.269 4.818 4.550 -0.001 0.000 0.347 59 Y C 0.773 176.807 175.900 0.224 0.000 0.987 59 Y CA -0.838 57.311 58.100 0.081 0.000 1.044 59 Y CB 2.064 40.542 38.460 0.030 0.000 1.245 59 Y HN 0.533 nan 8.280 nan 0.000 0.461 60 S N 3.640 119.537 115.700 0.329 0.000 2.596 60 S HA -0.001 4.468 4.470 -0.001 0.000 0.298 60 S C -1.718 173.027 174.600 0.242 0.000 1.255 60 S CA -0.855 57.558 58.200 0.355 0.000 1.083 60 S CB 0.450 63.794 63.200 0.240 0.000 0.837 60 S HN 0.474 nan 8.310 nan 0.000 0.499 61 P HA -0.099 nan 4.420 nan 0.000 0.216 61 P C 1.491 178.851 177.300 0.100 0.000 1.150 61 P CA 1.363 64.549 63.100 0.144 0.000 0.837 61 P CB -0.117 31.654 31.700 0.119 0.000 0.786 62 S N -1.656 114.102 115.700 0.097 0.000 2.561 62 S HA 0.032 4.501 4.470 -0.001 0.000 0.225 62 S C 1.253 175.882 174.600 0.049 0.000 0.977 62 S CA 0.567 58.807 58.200 0.066 0.000 0.926 62 S CB -1.036 62.204 63.200 0.067 0.000 0.769 62 S HN 0.104 nan 8.310 nan 0.000 0.533 63 L N 1.099 122.354 121.223 0.053 0.000 3.184 63 L HA 0.354 4.693 4.340 -0.001 0.000 0.283 63 L C 1.524 178.377 176.870 -0.030 0.000 1.218 63 L CA 0.102 54.952 54.840 0.016 0.000 1.028 63 L CB -0.181 41.894 42.059 0.026 0.000 1.400 63 L HN 0.342 nan 8.230 nan 0.000 0.591 64 N N -0.672 118.019 118.700 -0.014 0.000 2.381 64 N HA -0.195 4.544 4.740 -0.001 0.000 0.182 64 N C 1.691 177.098 175.510 -0.171 0.000 1.025 64 N CA 1.509 54.497 53.050 -0.104 0.000 0.888 64 N CB -0.238 38.255 38.487 0.010 0.000 0.965 64 N HN 0.284 nan 8.380 nan 0.000 0.438 65 T N -2.167 112.329 114.554 -0.096 0.000 2.915 65 T HA 0.008 4.357 4.350 -0.001 0.000 0.269 65 T C 1.650 176.279 174.700 -0.117 0.000 1.071 65 T CA 0.615 62.658 62.100 -0.094 0.000 1.132 65 T CB -0.149 68.689 68.868 -0.051 0.000 0.878 65 T HN 0.286 nan 8.240 nan 0.000 0.479 66 R N -0.016 120.410 120.500 -0.123 0.000 2.365 66 R HA 0.434 4.774 4.340 -0.001 0.000 0.223 66 R C 0.104 176.305 176.300 -0.166 0.000 0.899 66 R CA -0.087 55.941 56.100 -0.119 0.000 1.059 66 R CB 0.329 30.582 30.300 -0.077 0.000 1.086 66 R HN 0.355 nan 8.270 nan 0.000 0.522 67 L N 1.192 122.263 121.223 -0.254 0.000 2.317 67 L HA 0.404 4.744 4.340 -0.001 0.000 0.281 67 L C -0.441 176.141 176.870 -0.480 0.000 1.024 67 L CA -0.343 54.313 54.840 -0.305 0.000 0.810 67 L CB 2.180 44.104 42.059 -0.224 0.000 1.240 67 L HN -0.106 nan 8.230 nan 0.000 0.427 68 T N 3.983 118.407 114.554 -0.217 0.000 2.928 68 T HA 0.495 4.844 4.350 -0.001 0.000 0.296 68 T C -0.690 174.070 174.700 0.099 0.000 1.000 68 T CA -0.299 61.762 62.100 -0.065 0.000 0.989 68 T CB 1.845 70.671 68.868 -0.071 0.000 1.005 68 T HN 0.354 nan 8.240 nan 0.000 0.442 69 I N 3.641 124.381 120.570 0.283 0.000 2.530 69 I HA 0.735 4.904 4.170 -0.001 0.000 0.297 69 I C -0.258 175.925 176.117 0.109 0.000 1.011 69 I CA -0.247 61.141 61.300 0.146 0.000 1.107 69 I CB 1.601 39.663 38.000 0.104 0.000 1.285 69 I HN 0.840 nan 8.210 nan 0.000 0.436 70 T N 3.619 118.226 114.554 0.089 0.000 2.843 70 T HA 0.578 4.927 4.350 -0.001 0.000 0.302 70 T C -1.202 173.558 174.700 0.100 0.000 1.232 70 T CA -0.960 61.188 62.100 0.080 0.000 1.009 70 T CB 2.106 71.008 68.868 0.057 0.000 1.254 70 T HN 0.726 nan 8.240 nan 0.000 0.504 71 K N 0.149 120.602 120.400 0.089 0.000 2.508 71 K HA 0.687 5.006 4.320 -0.001 0.000 0.260 71 K C -1.969 174.676 176.600 0.076 0.000 0.949 71 K CA -0.872 55.479 56.287 0.106 0.000 0.834 71 K CB 2.392 34.965 32.500 0.122 0.000 1.365 71 K HN 0.538 nan 8.250 nan 0.000 0.437 72 D N 1.688 122.129 120.400 0.069 0.000 2.440 72 D HA 0.199 4.839 4.640 -0.001 0.000 0.252 72 D C -0.077 176.239 176.300 0.026 0.000 1.180 72 D CA -0.394 53.627 54.000 0.034 0.000 0.894 72 D CB 1.969 42.773 40.800 0.006 0.000 1.111 72 D HN 0.608 nan 8.370 nan 0.000 0.544 73 T N 0.818 115.399 114.554 0.044 0.000 2.867 73 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 73 T C 1.842 176.545 174.700 0.004 0.000 1.057 73 T CA 1.658 63.790 62.100 0.052 0.000 1.136 73 T CB 0.154 69.064 68.868 0.069 0.000 0.874 73 T HN 0.487 nan 8.240 nan 0.000 0.466 74 S N 0.935 116.629 115.700 -0.010 0.000 2.489 74 S HA 0.099 4.568 4.470 -0.001 0.000 0.228 74 S C 1.676 176.235 174.600 -0.069 0.000 0.995 74 S CA 0.399 58.581 58.200 -0.030 0.000 0.934 74 S CB -0.162 63.028 63.200 -0.016 0.000 0.771 74 S HN 0.418 nan 8.310 nan 0.000 0.522 75 K N 1.013 121.360 120.400 -0.088 0.000 2.367 75 K HA 0.221 4.540 4.320 -0.001 0.000 0.194 75 K C -0.308 176.137 176.600 -0.260 0.000 1.027 75 K CA -0.030 56.178 56.287 -0.133 0.000 1.075 75 K CB -0.002 32.441 32.500 -0.095 0.000 0.845 75 K HN 0.220 nan 8.250 nan 0.000 0.529 76 N N 2.541 121.035 118.700 -0.343 0.000 2.725 76 N HA -0.192 4.548 4.740 -0.001 0.000 0.251 76 N C -1.061 173.807 175.510 -1.071 0.000 1.031 76 N CA 1.107 53.645 53.050 -0.854 0.000 0.720 76 N CB -1.065 36.849 38.487 -0.955 0.000 0.930 76 N HN 0.455 nan 8.380 nan 0.000 0.543 77 Q N -0.591 118.969 119.800 -0.399 0.000 2.372 77 Q HA 0.702 5.041 4.340 -0.001 0.000 0.273 77 Q C -0.725 175.361 176.000 0.143 0.000 1.078 77 Q CA -0.767 54.968 55.803 -0.114 0.000 0.806 77 Q CB 2.860 31.556 28.738 -0.069 0.000 1.332 77 Q HN 0.023 nan 8.270 nan 0.000 0.435 78 V N 1.927 122.001 119.914 0.267 0.000 2.604 78 V HA 0.507 4.626 4.120 -0.001 0.000 0.305 78 V C -0.702 175.592 176.094 0.334 0.000 1.043 78 V CA -0.706 61.777 62.300 0.305 0.000 0.888 78 V CB 2.100 34.135 31.823 0.353 0.000 0.995 78 V HN 0.519 nan 8.190 nan 0.000 0.429 79 V N 5.377 125.426 119.914 0.224 0.000 2.555 79 V HA 0.539 4.659 4.120 -0.001 0.000 0.302 79 V C -0.652 175.425 176.094 -0.028 0.000 1.038 79 V CA -0.658 61.708 62.300 0.109 0.000 0.887 79 V CB 1.839 33.682 31.823 0.035 0.000 0.991 79 V HN 0.652 nan 8.190 nan 0.000 0.434 80 L N 6.207 127.234 121.223 -0.327 0.000 2.313 80 L HA 0.740 5.080 4.340 -0.001 0.000 0.283 80 L C -0.555 176.081 176.870 -0.390 0.000 1.013 80 L CA 0.081 54.602 54.840 -0.531 0.000 0.816 80 L CB 1.746 43.036 42.059 -1.283 0.000 1.236 80 L HN 0.452 nan 8.230 nan 0.000 0.419 81 V N 5.352 125.116 119.914 -0.249 0.000 2.667 81 V HA 0.917 5.036 4.120 -0.001 0.000 0.308 81 V C -0.530 175.449 176.094 -0.191 0.000 1.048 81 V CA -0.301 61.880 62.300 -0.198 0.000 0.928 81 V CB 1.890 33.636 31.823 -0.129 0.000 1.004 81 V HN 0.761 nan 8.190 nan 0.000 0.444 82 V N 0.697 120.593 119.914 -0.030 0.000 3.155 82 V HA 0.852 4.972 4.120 -0.001 0.000 0.272 82 V C -0.712 175.377 176.094 -0.008 0.000 1.639 82 V CA -0.245 62.045 62.300 -0.018 0.000 1.006 82 V CB 1.293 33.102 31.823 -0.023 0.000 1.244 82 V HN 1.196 nan 8.190 nan 0.000 0.458 83 S N 1.007 116.710 115.700 0.005 0.000 2.740 83 S HA 0.852 5.321 4.470 -0.001 0.000 0.300 83 S C -2.512 172.100 174.600 0.020 0.000 1.147 83 S CA -1.275 56.928 58.200 0.006 0.000 0.871 83 S CB 1.954 65.156 63.200 0.002 0.000 1.173 83 S HN 0.579 nan 8.310 nan 0.000 0.510 84 P HA 0.012 nan 4.420 nan 0.000 0.222 84 P C 1.397 178.720 177.300 0.038 0.000 1.147 84 P CA 0.549 63.665 63.100 0.027 0.000 0.790 84 P CB -0.109 31.594 31.700 0.004 0.000 0.780 85 V N 0.442 120.375 119.914 0.032 0.000 2.688 85 V HA -0.206 3.913 4.120 -0.001 0.000 0.256 85 V C 1.458 177.586 176.094 0.057 0.000 1.084 85 V CA 1.857 64.180 62.300 0.038 0.000 1.103 85 V CB -1.042 30.799 31.823 0.029 0.000 0.688 85 V HN 0.209 nan 8.190 nan 0.000 0.480 86 D N -0.825 119.619 120.400 0.073 0.000 2.340 86 D HA 0.014 4.653 4.640 -0.001 0.000 0.220 86 D C 0.895 177.302 176.300 0.177 0.000 1.039 86 D CA 0.230 54.305 54.000 0.125 0.000 0.866 86 D CB 0.030 40.900 40.800 0.116 0.000 0.913 86 D HN 0.351 nan 8.370 nan 0.000 0.523 87 T N 1.598 116.229 114.554 0.129 0.000 2.829 87 T HA 0.390 4.740 4.350 -0.001 0.000 0.293 87 T C 0.249 175.016 174.700 0.112 0.000 0.970 87 T CA 0.092 62.277 62.100 0.142 0.000 1.168 87 T CB 0.797 69.738 68.868 0.121 0.000 0.911 87 T HN 0.168 nan 8.240 nan 0.000 0.535 88 A N 3.294 126.192 122.820 0.129 0.000 2.544 88 A HA 0.624 4.943 4.320 -0.001 0.000 0.291 88 A C -0.389 177.184 177.584 -0.018 0.000 1.055 88 A CA -1.013 51.007 52.037 -0.028 0.000 0.651 88 A CB 0.846 19.687 19.000 -0.265 0.000 1.296 88 A HN 0.538 nan 8.150 nan 0.000 0.431 89 T N 1.513 115.986 114.554 -0.136 0.000 2.771 89 T HA 0.551 4.901 4.350 -0.001 0.000 0.291 89 T C -1.222 173.222 174.700 -0.427 0.000 0.954 89 T CA 0.583 62.558 62.100 -0.207 0.000 1.045 89 T CB -0.152 68.550 68.868 -0.277 0.000 0.917 89 T HN 0.320 nan 8.240 nan 0.000 0.484 90 Y N 2.712 122.861 120.300 -0.250 0.000 2.335 90 Y HA 0.509 5.058 4.550 -0.001 0.000 0.339 90 Y C -0.209 175.627 175.900 -0.107 0.000 0.987 90 Y CA -1.225 56.834 58.100 -0.069 0.000 1.140 90 Y CB 0.590 39.111 38.460 0.101 0.000 1.173 90 Y HN 0.550 nan 8.280 nan 0.000 0.486 91 F N 2.658 122.830 119.950 0.370 0.000 2.458 91 F HA 0.534 5.062 4.527 0.001 0.000 0.336 91 F C 0.216 175.989 175.800 -0.045 0.000 1.114 91 F CA -1.133 57.010 58.000 0.237 0.000 0.987 91 F CB 0.980 40.215 39.000 0.393 0.000 1.130 91 F HN 0.500 nan 8.300 nan 0.000 0.458 92 c N 1.433 119.897 118.600 -0.227 0.000 2.351 92 c HA 0.997 5.566 4.570 -0.001 0.000 0.359 92 c C -0.086 173.713 174.090 -0.485 0.000 1.193 92 c CA -0.623 55.230 56.329 -0.794 0.000 2.270 92 c CB 0.457 42.228 42.510 -1.231 0.000 2.369 92 c HN 1.102 nan 8.230 nan 0.000 0.553 93 A N 0.850 123.304 122.820 -0.611 0.000 2.604 93 A HA 0.649 4.969 4.320 -0.001 0.000 0.295 93 A C -1.138 176.164 177.584 -0.471 0.000 1.067 93 A CA -0.346 51.318 52.037 -0.623 0.000 0.683 93 A CB 0.856 19.122 19.000 -1.224 0.000 1.281 93 A HN 1.174 nan 8.150 nan 0.000 0.407 94 H N 1.839 120.617 119.070 -0.487 0.000 2.502 94 H HA 0.553 5.108 4.556 -0.002 0.000 0.327 94 H C -0.527 174.552 175.328 -0.414 0.000 1.099 94 H CA -0.143 55.589 56.048 -0.527 0.000 1.323 94 H CB 0.862 30.241 29.762 -0.639 0.000 1.450 94 H HN 0.726 nan 8.280 nan 0.000 0.502 95 R N 4.735 124.663 120.500 -0.954 0.000 2.437 95 R HA 0.304 4.643 4.340 -0.001 0.000 0.310 95 R C -0.368 175.433 176.300 -0.831 0.000 0.955 95 R CA -0.832 54.873 56.100 -0.657 0.000 0.851 95 R CB 1.173 31.263 30.300 -0.350 0.000 1.161 95 R HN 0.738 nan 8.270 nan 0.000 0.446 96 R N 1.407 121.637 120.500 -0.451 0.000 2.594 96 R HA 0.174 4.514 4.340 -0.001 0.000 0.272 96 R C 0.569 176.800 176.300 -0.116 0.000 1.074 96 R CA 0.076 56.050 56.100 -0.211 0.000 1.105 96 R CB 0.823 31.108 30.300 -0.025 0.000 1.008 96 R HN 0.733 nan 8.270 nan 0.000 0.472 97 G N 2.326 111.104 108.800 -0.037 0.000 2.621 97 G HA2 0.304 4.263 3.960 -0.001 0.000 0.271 97 G HA3 0.304 4.263 3.960 -0.001 0.000 0.271 97 G C -2.324 172.614 174.900 0.064 0.000 1.236 97 G CA -1.071 44.048 45.100 0.032 0.000 0.958 97 G HN 0.330 nan 8.290 nan 0.000 0.512 98 P HA 0.210 nan 4.420 nan 0.000 0.274 98 P C 0.701 178.045 177.300 0.073 0.000 1.237 98 P CA -0.231 62.920 63.100 0.085 0.000 0.793 98 P CB 0.478 32.247 31.700 0.114 0.000 0.977 99 T N 0.260 114.837 114.554 0.038 0.000 3.438 99 T HA 0.002 4.351 4.350 -0.001 0.000 0.263 99 T C 0.694 175.394 174.700 0.001 0.000 1.199 99 T CA 0.772 62.884 62.100 0.020 0.000 1.019 99 T CB -0.800 68.074 68.868 0.009 0.000 0.942 99 T HN 0.200 nan 8.240 nan 0.000 0.562 100 M N 3.025 122.647 119.600 0.035 0.000 2.094 100 M HA 0.183 4.662 4.480 -0.001 0.000 0.348 100 M C 0.897 177.251 176.300 0.090 0.000 1.267 100 M CA -1.014 54.254 55.300 -0.054 0.000 1.125 100 M CB 0.840 33.307 32.600 -0.222 0.000 1.527 100 M HN 0.162 nan 8.290 nan 0.000 0.447 101 D N 2.167 122.596 120.400 0.048 0.000 2.305 101 D HA 0.037 4.677 4.640 -0.001 0.000 0.206 101 D C 0.049 176.447 176.300 0.164 0.000 0.974 101 D CA 0.513 54.585 54.000 0.121 0.000 0.871 101 D CB 0.516 41.367 40.800 0.085 0.000 0.947 101 D HN 0.316 nan 8.370 nan 0.000 0.516 102 V N 0.492 120.483 119.914 0.128 0.000 2.623 102 V HA 0.378 4.497 4.120 -0.001 0.000 0.304 102 V C -1.309 174.860 176.094 0.125 0.000 1.054 102 V CA -1.041 61.348 62.300 0.149 0.000 0.882 102 V CB 1.684 33.523 31.823 0.026 0.000 1.002 102 V HN 0.012 nan 8.190 nan 0.000 0.424 103 W N 1.774 123.050 121.300 -0.039 0.000 2.639 103 W HA 0.774 5.433 4.660 -0.001 0.000 0.347 103 W C 0.779 177.306 176.519 0.014 0.000 1.067 103 W CA -0.443 56.877 57.345 -0.042 0.000 1.218 103 W CB 1.552 30.941 29.460 -0.119 0.000 1.393 103 W HN 0.797 nan 8.180 nan 0.000 0.557 104 G N 0.431 109.392 108.800 0.268 0.000 2.616 104 G HA2 0.221 4.180 3.960 -0.001 0.000 0.268 104 G HA3 0.221 4.180 3.960 -0.001 0.000 0.268 104 G C 0.607 175.713 174.900 0.345 0.000 1.213 104 G CA -0.407 44.838 45.100 0.241 0.000 0.926 104 G HN 0.647 nan 8.290 nan 0.000 0.523 105 Q N -0.726 119.232 119.800 0.264 0.000 2.230 105 Q HA 0.289 4.629 4.340 -0.001 0.000 0.202 105 Q C 1.000 177.215 176.000 0.358 0.000 0.963 105 Q CA 0.669 56.630 55.803 0.264 0.000 0.866 105 Q CB -0.079 28.755 28.738 0.161 0.000 0.931 105 Q HN 1.495 nan 8.270 nan 0.000 0.452 106 G N 1.134 110.113 108.800 0.298 0.000 2.784 106 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.686 106 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.686 106 G C -1.446 173.451 174.900 -0.004 0.000 1.156 106 G CA -0.378 44.727 45.100 0.007 0.000 0.757 106 G HN 0.313 nan 8.290 nan 0.000 0.642 107 I N 1.691 122.247 120.570 -0.023 0.000 2.436 107 I HA 0.548 4.718 4.170 -0.001 0.000 0.289 107 I C 0.347 176.492 176.117 0.048 0.000 1.010 107 I CA -0.757 60.568 61.300 0.041 0.000 1.098 107 I CB 1.796 39.850 38.000 0.091 0.000 1.266 107 I HN 0.606 nan 8.210 nan 0.000 0.434 108 T N 6.577 121.154 114.554 0.038 0.000 2.794 108 T HA 0.388 4.737 4.350 -0.001 0.000 0.296 108 T C -0.267 174.481 174.700 0.081 0.000 0.949 108 T CA -0.318 61.817 62.100 0.059 0.000 1.101 108 T CB 1.095 69.984 68.868 0.034 0.000 0.905 108 T HN 0.289 nan 8.240 nan 0.000 0.516 109 V N 3.742 123.736 119.914 0.134 0.000 2.540 109 V HA 0.499 4.618 4.120 -0.001 0.000 0.302 109 V C 0.167 176.338 176.094 0.128 0.000 1.035 109 V CA -0.815 61.545 62.300 0.100 0.000 0.873 109 V CB 2.166 34.012 31.823 0.039 0.000 0.992 109 V HN 0.926 nan 8.190 nan 0.000 0.428 110 T N 5.698 120.317 114.554 0.109 0.000 2.807 110 T HA 0.685 5.035 4.350 -0.001 0.000 0.279 110 T C -0.538 174.241 174.700 0.132 0.000 0.993 110 T CA -0.201 61.986 62.100 0.145 0.000 0.970 110 T CB 1.216 70.193 68.868 0.182 0.000 0.950 110 T HN 0.327 nan 8.240 nan 0.000 0.441 111 I N 2.861 123.502 120.570 0.119 0.000 2.339 111 I HA 0.613 4.782 4.170 -0.001 0.000 0.290 111 I C 0.254 176.417 176.117 0.077 0.000 0.994 111 I CA 0.111 61.460 61.300 0.081 0.000 1.191 111 I CB 1.542 39.574 38.000 0.052 0.000 1.343 111 I HN 0.535 nan 8.210 nan 0.000 0.458 112 S N 2.670 118.405 115.700 0.058 0.000 2.543 112 S HA 0.385 4.854 4.470 -0.001 0.000 0.274 112 S C 0.283 174.838 174.600 -0.074 0.000 1.149 112 S CA -0.243 57.947 58.200 -0.017 0.000 0.866 112 S CB 1.203 64.408 63.200 0.008 0.000 1.111 112 S HN 0.611 nan 8.310 nan 0.000 0.457 113 S N 1.579 117.197 115.700 -0.137 0.000 2.577 113 S HA 0.239 4.708 4.470 -0.001 0.000 0.219 113 S C 0.652 175.126 174.600 -0.210 0.000 0.962 113 S CA -0.208 57.913 58.200 -0.131 0.000 0.921 113 S CB -0.105 63.039 63.200 -0.094 0.000 0.789 113 S HN 0.635 nan 8.310 nan 0.000 0.497 114 T N 3.332 117.637 114.554 -0.416 0.000 2.900 114 T HA 0.357 4.706 4.350 -0.001 0.000 0.307 114 T C 0.154 174.620 174.700 -0.390 0.000 1.065 114 T CA 0.098 61.850 62.100 -0.579 0.000 1.105 114 T CB 0.851 68.992 68.868 -1.210 0.000 0.979 114 T HN 0.362 nan 8.240 nan 0.000 0.544 115 S N 1.193 116.787 115.700 -0.177 0.000 2.593 115 S HA 0.412 4.881 4.470 -0.001 0.000 0.297 115 S C 0.212 174.932 174.600 0.199 0.000 1.112 115 S CA -0.943 57.278 58.200 0.035 0.000 1.043 115 S CB 1.354 64.569 63.200 0.024 0.000 1.054 115 S HN 0.710 nan 8.310 nan 0.000 0.516 116 T N 3.159 117.873 114.554 0.268 0.000 2.933 116 T HA 0.153 4.502 4.350 -0.001 0.000 0.306 116 T C -0.007 174.847 174.700 0.257 0.000 1.045 116 T CA 0.522 62.812 62.100 0.318 0.000 1.143 116 T CB -0.134 68.862 68.868 0.213 0.000 1.003 116 T HN 0.447 nan 8.240 nan 0.000 0.540 117 K N 1.558 122.149 120.400 0.317 0.000 2.561 117 K HA 0.462 4.782 4.320 -0.001 0.000 0.254 117 K C -0.180 176.537 176.600 0.195 0.000 0.942 117 K CA -0.640 55.779 56.287 0.219 0.000 0.818 117 K CB 1.645 34.247 32.500 0.169 0.000 1.306 117 K HN 0.763 nan 8.250 nan 0.000 0.435 118 G N 3.500 112.387 108.800 0.145 0.000 2.507 118 G HA2 0.429 4.388 3.960 -0.001 0.000 0.271 118 G HA3 0.429 4.388 3.960 -0.001 0.000 0.271 118 G C -2.475 172.415 174.900 -0.016 0.000 1.189 118 G CA -1.004 44.138 45.100 0.070 0.000 0.859 118 G HN 0.361 nan 8.290 nan 0.000 0.542 119 P HA 0.249 nan 4.420 nan 0.000 0.276 119 P C -0.397 176.849 177.300 -0.089 0.000 1.244 119 P CA -0.372 62.697 63.100 -0.052 0.000 0.801 119 P CB 1.338 32.943 31.700 -0.158 0.000 1.006 120 S N 0.144 115.775 115.700 -0.115 0.000 2.508 120 S HA 0.415 4.884 4.470 -0.001 0.000 0.284 120 S C -0.138 174.148 174.600 -0.524 0.000 1.192 120 S CA -0.594 57.408 58.200 -0.331 0.000 1.070 120 S CB 0.740 63.742 63.200 -0.330 0.000 1.004 120 S HN 0.180 nan 8.310 nan 0.000 0.493 121 V N 4.232 123.776 119.914 -0.617 0.000 2.417 121 V HA 0.583 4.703 4.120 -0.001 0.000 0.291 121 V C -1.069 174.676 176.094 -0.582 0.000 1.024 121 V CA -0.550 61.472 62.300 -0.464 0.000 0.861 121 V CB 0.574 32.251 31.823 -0.244 0.000 0.985 121 V HN 0.735 nan 8.190 nan 0.000 0.436 122 F N 5.426 125.393 119.950 0.028 0.000 2.577 122 F HA 0.721 5.247 4.527 -0.001 0.000 0.318 122 F C -2.367 173.464 175.800 0.052 0.000 1.065 122 F CA -2.719 55.303 58.000 0.037 0.000 0.929 122 F CB 2.235 41.257 39.000 0.038 0.000 1.237 122 F HN 0.270 nan 8.300 nan 0.000 0.468 123 P HA 0.396 nan 4.420 nan 0.000 0.286 123 P C -1.158 176.242 177.300 0.168 0.000 1.261 123 P CA -0.390 62.822 63.100 0.186 0.000 0.821 123 P CB 1.713 33.506 31.700 0.155 0.000 1.013 124 L N 1.838 123.160 121.223 0.164 0.000 2.313 124 L HA 0.486 4.825 4.340 -0.001 0.000 0.273 124 L C 0.731 177.660 176.870 0.098 0.000 1.028 124 L CA -0.838 54.075 54.840 0.121 0.000 0.871 124 L CB 0.850 42.985 42.059 0.125 0.000 1.242 124 L HN 0.356 nan 8.230 nan 0.000 0.434 125 A N 5.412 128.279 122.820 0.078 0.000 2.440 125 A HA 0.545 4.864 4.320 -0.001 0.000 0.251 125 A C -2.101 175.503 177.584 0.034 0.000 1.089 125 A CA -1.014 51.061 52.037 0.062 0.000 0.779 125 A CB -0.312 18.723 19.000 0.059 0.000 1.022 125 A HN 0.385 nan 8.150 nan 0.000 0.492 126 P HA 0.246 nan 4.420 nan 0.000 0.269 126 P C -0.063 177.241 177.300 0.007 0.000 1.215 126 P CA 0.232 63.328 63.100 -0.006 0.000 0.780 126 P CB 1.146 32.830 31.700 -0.026 0.000 0.898 127 S N -0.514 115.187 115.700 0.001 0.000 2.757 127 S HA 0.287 4.756 4.470 -0.001 0.000 0.285 127 S C 1.175 175.776 174.600 0.003 0.000 1.196 127 S CA 0.200 58.404 58.200 0.007 0.000 0.856 127 S CB 0.269 63.474 63.200 0.009 0.000 1.212 127 S HN 0.384 nan 8.310 nan 0.000 0.516 128 S N 0.801 116.504 115.700 0.005 0.000 2.402 128 S HA 0.019 4.488 4.470 -0.001 0.000 0.229 128 S C 1.278 175.879 174.600 0.001 0.000 1.021 128 S CA 0.567 58.769 58.200 0.003 0.000 0.974 128 S CB -0.574 62.628 63.200 0.004 0.000 0.800 128 S HN 0.607 nan 8.310 nan 0.000 0.484 129 K N 2.078 122.479 120.400 0.002 0.000 2.486 129 K HA 0.139 4.458 4.320 -0.001 0.000 0.194 129 K C 1.035 177.636 176.600 0.001 0.000 1.033 129 K CA 0.735 57.023 56.287 0.002 0.000 1.004 129 K CB -0.070 32.431 32.500 0.003 0.000 0.798 129 K HN 0.642 nan 8.250 nan 0.000 0.495 130 S N -0.073 115.626 115.700 -0.001 0.000 2.558 130 S HA 0.137 4.607 4.470 -0.001 0.000 0.238 130 S C -0.017 174.576 174.600 -0.011 0.000 1.183 130 S CA -0.786 57.411 58.200 -0.004 0.000 1.185 130 S CB -0.016 63.181 63.200 -0.005 0.000 1.003 130 S HN 0.120 nan 8.310 nan 0.000 0.478 131 T N -1.758 112.792 114.554 -0.008 0.000 2.893 131 T HA 0.714 5.064 4.350 -0.001 0.000 0.291 131 T C -0.381 174.314 174.700 -0.007 0.000 1.028 131 T CA -0.714 61.380 62.100 -0.010 0.000 0.995 131 T CB 1.904 70.768 68.868 -0.006 0.000 1.051 131 T HN 0.060 nan 8.240 nan 0.000 0.470 132 S N 1.241 116.936 115.700 -0.008 0.000 2.235 132 S HA 0.581 5.050 4.470 -0.001 0.000 0.152 132 S C 1.052 175.649 174.600 -0.005 0.000 1.649 132 S CA 0.329 58.526 58.200 -0.005 0.000 1.277 132 S CB -0.907 62.290 63.200 -0.005 0.000 1.299 132 S HN 1.706 nan 8.310 nan 0.000 0.388 133 G N 2.486 111.284 108.800 -0.004 0.000 2.950 133 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.299 133 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.299 133 G C 0.851 175.749 174.900 -0.004 0.000 1.310 133 G CA 0.167 45.265 45.100 -0.003 0.000 0.994 133 G HN 1.267 nan 8.290 nan 0.000 0.575 134 G N 0.347 109.145 108.800 -0.005 0.000 3.337 134 G HA2 0.490 4.449 3.960 -0.001 0.000 0.246 134 G HA3 0.490 4.449 3.960 -0.001 0.000 0.246 134 G C 0.273 175.167 174.900 -0.010 0.000 1.131 134 G CA 1.392 46.489 45.100 -0.005 0.000 0.773 134 G HN 0.937 nan 8.290 nan 0.000 0.544 135 T N 0.809 115.354 114.554 -0.014 0.000 2.807 135 T HA 0.684 5.033 4.350 -0.001 0.000 0.279 135 T C -0.281 174.400 174.700 -0.032 0.000 0.993 135 T CA -0.191 61.894 62.100 -0.025 0.000 0.970 135 T CB 1.960 70.813 68.868 -0.024 0.000 0.950 135 T HN 0.282 nan 8.240 nan 0.000 0.441 136 A N 2.113 124.902 122.820 -0.051 0.000 2.380 136 A HA 0.947 5.267 4.320 -0.001 0.000 0.315 136 A C -0.484 177.043 177.584 -0.095 0.000 1.101 136 A CA -0.899 51.102 52.037 -0.060 0.000 0.771 136 A CB 1.236 20.200 19.000 -0.059 0.000 1.287 136 A HN 1.026 nan 8.150 nan 0.000 0.436 137 A N 0.824 123.597 122.820 -0.079 0.000 2.337 137 A HA 0.818 5.137 4.320 -0.001 0.000 0.329 137 A C -0.521 177.001 177.584 -0.104 0.000 1.146 137 A CA -0.409 51.571 52.037 -0.095 0.000 0.800 137 A CB 0.549 19.526 19.000 -0.038 0.000 1.220 137 A HN 1.983 nan 8.150 nan 0.000 0.472 138 L N -0.569 120.558 121.223 -0.160 0.000 2.397 138 L HA 1.096 5.436 4.340 -0.001 0.000 0.251 138 L C -0.006 176.826 176.870 -0.064 0.000 1.064 138 L CA -0.217 54.557 54.840 -0.111 0.000 0.859 138 L CB 1.594 43.548 42.059 -0.174 0.000 1.468 138 L HN 1.336 nan 8.230 nan 0.000 0.411 139 G N -1.389 107.483 108.800 0.121 0.000 2.428 139 G HA2 0.531 4.490 3.960 -0.001 0.000 0.304 139 G HA3 0.531 4.490 3.960 -0.001 0.000 0.304 139 G C -2.110 173.046 174.900 0.428 0.000 1.303 139 G CA -0.411 44.897 45.100 0.347 0.000 0.825 139 G HN 0.792 nan 8.290 nan 0.000 0.484 140 c N -0.368 118.479 118.600 0.411 0.000 2.498 140 c HA 0.724 5.294 4.570 -0.001 0.000 0.316 140 c C -0.442 173.765 174.090 0.194 0.000 1.209 140 c CA -0.550 55.911 56.329 0.220 0.000 1.518 140 c CB 0.717 43.246 42.510 0.032 0.000 2.147 140 c HN 0.798 nan 8.230 nan 0.000 0.483 141 L N 4.958 126.291 121.223 0.183 0.000 2.265 141 L HA 0.681 5.021 4.340 -0.001 0.000 0.289 141 L C -0.628 176.340 176.870 0.163 0.000 1.033 141 L CA 0.216 55.173 54.840 0.195 0.000 0.814 141 L CB 1.069 43.269 42.059 0.235 0.000 1.203 141 L HN 0.494 nan 8.230 nan 0.000 0.423 142 V N 5.721 125.720 119.914 0.142 0.000 2.294 142 V HA 0.441 4.560 4.120 -0.001 0.000 0.272 142 V C 0.087 176.307 176.094 0.210 0.000 1.027 142 V CA -0.582 61.777 62.300 0.098 0.000 0.823 142 V CB 0.748 32.591 31.823 0.035 0.000 1.030 142 V HN 0.728 nan 8.190 nan 0.000 0.457 143 K N 2.878 123.388 120.400 0.182 0.000 2.270 143 K HA 0.508 4.827 4.320 -0.001 0.000 0.255 143 K C -0.768 175.951 176.600 0.198 0.000 0.936 143 K CA -0.530 55.891 56.287 0.224 0.000 0.809 143 K CB 1.068 33.745 32.500 0.295 0.000 1.131 143 K HN 0.627 nan 8.250 nan 0.000 0.427 144 D N 2.018 122.505 120.400 0.145 0.000 2.760 144 D HA -0.195 4.445 4.640 -0.001 0.000 0.244 144 D C -1.305 175.062 176.300 0.112 0.000 1.096 144 D CA 1.064 55.112 54.000 0.081 0.000 0.716 144 D CB -1.527 39.326 40.800 0.089 0.000 1.075 144 D HN 0.490 nan 8.370 nan 0.000 0.434 145 Y N -1.562 118.760 120.300 0.037 0.000 2.549 145 Y HA 0.800 5.349 4.550 -0.001 0.000 0.339 145 Y C -0.910 175.119 175.900 0.216 0.000 1.053 145 Y CA -1.665 56.413 58.100 -0.037 0.000 1.105 145 Y CB 1.563 39.794 38.460 -0.382 0.000 1.258 145 Y HN -0.039 nan 8.280 nan 0.000 0.478 146 F N 4.202 124.259 119.950 0.178 0.000 2.604 146 F HA 0.658 5.185 4.527 -0.001 0.000 0.316 146 F C -2.938 173.095 175.800 0.389 0.000 1.136 146 F CA -2.193 55.970 58.000 0.272 0.000 0.989 146 F CB 2.444 41.538 39.000 0.157 0.000 1.258 146 F HN 0.428 nan 8.300 nan 0.000 0.451 147 P HA 0.270 nan 4.420 nan 0.000 0.332 147 P C -1.081 176.187 177.300 -0.054 0.000 1.298 147 P CA -0.330 62.333 63.100 -0.729 0.000 0.755 147 P CB 1.146 32.341 31.700 -0.842 0.000 1.465 148 E N 0.107 120.139 120.200 -0.279 0.000 2.392 148 E HA 0.283 4.632 4.350 -0.001 0.000 0.259 148 E C -1.814 174.745 176.600 -0.069 0.000 1.108 148 E CA -0.993 55.328 56.400 -0.131 0.000 0.916 148 E CB -0.223 29.279 29.700 -0.330 0.000 0.989 148 E HN 0.432 nan 8.360 nan 0.000 0.432 149 P HA 0.400 nan 4.420 nan 0.000 0.296 149 P C -1.162 176.157 177.300 0.031 0.000 1.287 149 P CA -0.699 62.410 63.100 0.016 0.000 0.995 149 P CB 1.604 33.286 31.700 -0.030 0.000 1.423 150 V N 0.161 120.042 119.914 -0.054 0.000 2.628 150 V HA 0.572 4.692 4.120 -0.001 0.000 0.306 150 V C 0.053 176.088 176.094 -0.098 0.000 1.045 150 V CA -0.269 61.932 62.300 -0.164 0.000 0.905 150 V CB 1.998 33.513 31.823 -0.514 0.000 0.997 150 V HN 0.890 nan 8.190 nan 0.000 0.436 151 T N 2.125 116.623 114.554 -0.093 0.000 2.829 151 T HA 0.815 5.164 4.350 -0.001 0.000 0.280 151 T C -1.037 173.609 174.700 -0.090 0.000 0.999 151 T CA -0.633 61.426 62.100 -0.069 0.000 0.983 151 T CB 1.611 70.446 68.868 -0.055 0.000 0.968 151 T HN 0.379 nan 8.240 nan 0.000 0.446 152 V N 3.293 123.163 119.914 -0.074 0.000 2.577 152 V HA 0.743 4.862 4.120 -0.001 0.000 0.303 152 V C 0.118 176.156 176.094 -0.092 0.000 1.042 152 V CA -0.787 61.442 62.300 -0.119 0.000 0.872 152 V CB 1.588 33.347 31.823 -0.106 0.000 0.998 152 V HN 1.273 nan 8.190 nan 0.000 0.423 153 S N 2.523 118.131 115.700 -0.154 0.000 2.715 153 S HA 0.838 5.308 4.470 -0.001 0.000 0.307 153 S C -1.622 172.852 174.600 -0.211 0.000 1.119 153 S CA -0.818 57.339 58.200 -0.073 0.000 0.937 153 S CB 1.936 65.123 63.200 -0.020 0.000 1.150 153 S HN 0.531 nan 8.310 nan 0.000 0.521 154 W N 0.707 122.016 121.300 0.015 0.000 2.656 154 W HA 0.542 5.201 4.660 -0.001 0.000 0.327 154 W C -0.274 176.268 176.519 0.038 0.000 1.041 154 W CA -0.231 57.137 57.345 0.037 0.000 1.229 154 W CB 0.904 30.394 29.460 0.050 0.000 1.397 154 W HN 0.816 nan 8.180 nan 0.000 0.479 155 N N 2.022 120.871 118.700 0.249 0.000 2.714 155 N HA -0.235 4.505 4.740 -0.001 0.000 0.253 155 N C 0.281 175.837 175.510 0.078 0.000 1.024 155 N CA 1.586 54.724 53.050 0.146 0.000 0.726 155 N CB -1.641 36.941 38.487 0.157 0.000 0.908 155 N HN 0.539 nan 8.380 nan 0.000 0.542 156 S N -2.518 113.205 115.700 0.039 0.000 3.402 156 S HA -0.186 4.283 4.470 -0.001 0.000 0.329 156 S C 1.356 175.972 174.600 0.027 0.000 1.194 156 S CA 2.037 60.245 58.200 0.014 0.000 0.951 156 S CB -1.405 61.798 63.200 0.005 0.000 0.975 156 S HN 1.629 nan 8.310 nan 0.000 0.574 157 G N -0.939 107.894 108.800 0.055 0.000 2.179 157 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.220 157 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.220 157 G C 0.693 175.629 174.900 0.061 0.000 0.990 157 G CA 0.756 45.889 45.100 0.056 0.000 0.646 157 G HN 1.555 nan 8.290 nan 0.000 0.517 158 A N -0.902 121.958 122.820 0.066 0.000 2.119 158 A HA 0.630 4.949 4.320 -0.001 0.000 0.216 158 A C 0.992 178.615 177.584 0.066 0.000 1.152 158 A CA 1.485 53.555 52.037 0.054 0.000 0.708 158 A CB 0.116 19.141 19.000 0.041 0.000 0.805 158 A HN 1.210 nan 8.150 nan 0.000 0.460 159 L N 0.726 122.014 121.223 0.108 0.000 2.298 159 L HA 0.516 4.855 4.340 -0.001 0.000 0.284 159 L C 0.762 177.685 176.870 0.088 0.000 1.013 159 L CA 0.816 55.717 54.840 0.100 0.000 0.824 159 L CB 1.557 43.709 42.059 0.155 0.000 1.221 159 L HN 0.247 nan 8.230 nan 0.000 0.418 160 T N -1.446 113.124 114.554 0.026 0.000 3.010 160 T HA 0.226 4.576 4.350 -0.001 0.000 0.253 160 T C 0.717 175.383 174.700 -0.056 0.000 0.939 160 T CA -0.014 62.089 62.100 0.006 0.000 0.910 160 T CB -0.032 68.843 68.868 0.011 0.000 1.226 160 T HN 0.394 nan 8.240 nan 0.000 0.508 161 S N 1.216 116.878 115.700 -0.064 0.000 2.528 161 S HA 0.501 4.970 4.470 -0.001 0.000 0.277 161 S C 1.455 175.959 174.600 -0.159 0.000 1.297 161 S CA 0.475 58.619 58.200 -0.093 0.000 1.052 161 S CB 0.426 63.589 63.200 -0.061 0.000 0.917 161 S HN 1.057 nan 8.310 nan 0.000 0.492 162 G N 2.161 110.829 108.800 -0.220 0.000 2.162 162 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 162 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 162 G C 0.128 174.750 174.900 -0.464 0.000 0.976 162 G CA 0.109 45.020 45.100 -0.314 0.000 0.655 162 G HN 0.690 nan 8.290 nan 0.000 0.533 163 V N 0.599 120.266 119.914 -0.412 0.000 2.583 163 V HA 0.517 4.637 4.120 -0.001 0.000 0.287 163 V C 0.333 176.149 176.094 -0.463 0.000 1.051 163 V CA -0.179 61.904 62.300 -0.362 0.000 1.010 163 V CB 1.198 32.934 31.823 -0.146 0.000 0.988 163 V HN 0.420 nan 8.190 nan 0.000 0.478 164 H N 1.461 120.463 119.070 -0.113 0.000 2.906 164 H HA 0.412 4.967 4.556 -0.001 0.000 0.324 164 H C -0.415 174.778 175.328 -0.225 0.000 0.973 164 H CA -0.468 55.438 56.048 -0.236 0.000 1.321 164 H CB 1.408 30.949 29.762 -0.368 0.000 1.535 164 H HN 0.611 nan 8.280 nan 0.000 0.518 165 T N 4.630 119.151 114.554 -0.054 0.000 2.753 165 T HA 0.220 4.569 4.350 -0.001 0.000 0.297 165 T C -0.102 174.555 174.700 -0.072 0.000 0.981 165 T CA -0.554 61.560 62.100 0.022 0.000 0.956 165 T CB -0.038 68.882 68.868 0.086 0.000 0.936 165 T HN 0.233 nan 8.240 nan 0.000 0.463 166 F N 3.960 123.985 119.950 0.126 0.000 2.418 166 F HA 0.356 4.883 4.527 -0.001 0.000 0.341 166 F C -1.576 174.278 175.800 0.090 0.000 1.120 166 F CA -2.285 55.772 58.000 0.095 0.000 1.232 166 F CB 0.066 39.118 39.000 0.087 0.000 1.175 166 F HN 0.337 nan 8.300 nan 0.000 0.569 167 P HA 0.126 nan 4.420 nan 0.000 0.269 167 P C -0.878 176.540 177.300 0.196 0.000 1.209 167 P CA -0.299 62.908 63.100 0.178 0.000 0.776 167 P CB 0.434 32.221 31.700 0.145 0.000 0.876 168 A N 2.593 125.516 122.820 0.172 0.000 2.445 168 A HA 0.436 4.755 4.320 -0.001 0.000 0.242 168 A C 0.228 177.934 177.584 0.203 0.000 1.075 168 A CA -0.198 51.961 52.037 0.202 0.000 0.777 168 A CB -0.169 18.943 19.000 0.186 0.000 1.013 168 A HN 0.471 nan 8.150 nan 0.000 0.493 169 V N 0.609 120.640 119.914 0.195 0.000 2.667 169 V HA 0.720 4.839 4.120 -0.001 0.000 0.308 169 V C -0.335 175.834 176.094 0.126 0.000 1.048 169 V CA -1.083 61.306 62.300 0.148 0.000 0.928 169 V CB 1.374 33.241 31.823 0.074 0.000 1.004 169 V HN 0.877 nan 8.190 nan 0.000 0.444 170 L N 3.900 125.139 121.223 0.027 0.000 2.265 170 L HA 0.493 4.833 4.340 -0.001 0.000 0.288 170 L C 0.329 177.107 176.870 -0.154 0.000 1.058 170 L CA 0.501 55.203 54.840 -0.231 0.000 0.809 170 L CB 0.774 42.690 42.059 -0.237 0.000 1.179 170 L HN 0.912 nan 8.230 nan 0.000 0.429 171 Q N 2.321 122.012 119.800 -0.182 0.000 2.249 171 Q HA 0.263 4.602 4.340 -0.001 0.000 0.226 171 Q C 1.250 177.183 176.000 -0.111 0.000 0.983 171 Q CA 0.006 55.743 55.803 -0.109 0.000 0.930 171 Q CB 0.892 29.577 28.738 -0.088 0.000 1.193 171 Q HN 0.806 nan 8.270 nan 0.000 0.508 172 S N 0.274 115.929 115.700 -0.075 0.000 2.400 172 S HA -0.208 4.262 4.470 -0.001 0.000 0.232 172 S C 1.858 176.411 174.600 -0.079 0.000 1.025 172 S CA 1.554 59.714 58.200 -0.067 0.000 0.993 172 S CB -0.387 62.785 63.200 -0.047 0.000 0.808 172 S HN 0.747 nan 8.310 nan 0.000 0.478 173 S N 0.990 116.640 115.700 -0.083 0.000 2.507 173 S HA 0.246 4.715 4.470 -0.001 0.000 0.235 173 S C 1.689 176.213 174.600 -0.127 0.000 0.988 173 S CA 0.716 58.863 58.200 -0.088 0.000 0.944 173 S CB -0.683 62.474 63.200 -0.070 0.000 0.762 173 S HN 1.069 nan 8.310 nan 0.000 0.526 174 G N 0.327 109.029 108.800 -0.163 0.000 2.157 174 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.239 174 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.239 174 G C -0.139 174.595 174.900 -0.276 0.000 0.982 174 G CA 0.204 45.170 45.100 -0.223 0.000 0.650 174 G HN 0.532 nan 8.290 nan 0.000 0.527 175 L N -0.338 120.742 121.223 -0.238 0.000 2.330 175 L HA 0.715 5.054 4.340 -0.001 0.000 0.271 175 L C 0.443 177.106 176.870 -0.345 0.000 1.013 175 L CA -1.589 53.129 54.840 -0.203 0.000 0.816 175 L CB 1.072 43.079 42.059 -0.087 0.000 1.287 175 L HN 0.062 nan 8.230 nan 0.000 0.435 176 Y N 0.302 120.417 120.300 -0.309 0.000 2.316 176 Y HA 0.492 5.042 4.550 -0.001 0.000 0.324 176 Y C 0.597 176.219 175.900 -0.463 0.000 1.267 176 Y CA -0.155 57.665 58.100 -0.465 0.000 1.311 176 Y CB 1.771 39.782 38.460 -0.747 0.000 1.267 176 Y HN 0.566 nan 8.280 nan 0.000 0.516 177 S N 2.342 118.040 115.700 -0.003 0.000 2.537 177 S HA 0.790 5.260 4.470 -0.001 0.000 0.270 177 S C -1.780 172.956 174.600 0.227 0.000 1.142 177 S CA -0.766 57.528 58.200 0.157 0.000 0.870 177 S CB 1.056 64.326 63.200 0.117 0.000 1.112 177 S HN 0.745 nan 8.310 nan 0.000 0.466 178 L N 0.124 121.517 121.223 0.284 0.000 2.397 178 L HA 1.040 5.379 4.340 -0.001 0.000 0.251 178 L C -0.587 176.414 176.870 0.218 0.000 1.064 178 L CA -0.518 54.468 54.840 0.243 0.000 0.859 178 L CB 1.325 43.544 42.059 0.267 0.000 1.468 178 L HN 1.007 nan 8.230 nan 0.000 0.411 179 S N -0.405 115.446 115.700 0.253 0.000 2.549 179 S HA 0.844 5.313 4.470 -0.001 0.000 0.280 179 S C -0.928 173.917 174.600 0.408 0.000 1.109 179 S CA -0.196 58.169 58.200 0.276 0.000 0.905 179 S CB 1.588 64.909 63.200 0.201 0.000 1.081 179 S HN 1.173 nan 8.310 nan 0.000 0.477 180 S N 1.467 117.391 115.700 0.373 0.000 2.502 180 S HA 0.777 5.247 4.470 -0.001 0.000 0.304 180 S C -0.515 174.369 174.600 0.473 0.000 1.097 180 S CA -0.315 58.143 58.200 0.430 0.000 1.045 180 S CB 0.632 64.096 63.200 0.440 0.000 1.019 180 S HN 1.717 nan 8.310 nan 0.000 0.481 181 V N 2.276 122.388 119.914 0.330 0.000 3.074 181 V HA 0.999 5.118 4.120 -0.001 0.000 0.314 181 V C -0.743 175.260 176.094 -0.152 0.000 1.117 181 V CA -0.729 61.654 62.300 0.138 0.000 1.014 181 V CB 1.520 33.464 31.823 0.202 0.000 1.057 181 V HN 0.733 nan 8.190 nan 0.000 0.438 182 V N 1.883 121.581 119.914 -0.360 0.000 2.932 182 V HA 0.771 4.891 4.120 -0.001 0.000 0.307 182 V C -0.126 175.758 176.094 -0.349 0.000 1.147 182 V CA 0.478 62.492 62.300 -0.476 0.000 0.951 182 V CB 2.655 33.971 31.823 -0.844 0.000 1.031 182 V HN 1.452 nan 8.190 nan 0.000 0.426 183 T N 3.858 118.255 114.554 -0.261 0.000 2.799 183 T HA 0.790 5.139 4.350 -0.001 0.000 0.286 183 T C -0.343 174.238 174.700 -0.198 0.000 0.973 183 T CA -0.193 61.793 62.100 -0.190 0.000 1.035 183 T CB 1.239 70.046 68.868 -0.103 0.000 0.932 183 T HN 1.467 nan 8.240 nan 0.000 0.469 184 V N -0.534 119.267 119.914 -0.188 0.000 3.160 184 V HA 0.864 4.984 4.120 -0.001 0.000 0.310 184 V C -3.233 172.817 176.094 -0.074 0.000 1.181 184 V CA -3.345 58.871 62.300 -0.139 0.000 1.047 184 V CB 1.608 33.304 31.823 -0.213 0.000 1.068 184 V HN 0.624 nan 8.190 nan 0.000 0.441 185 P HA 0.379 nan 4.420 nan 0.000 0.281 185 P C 0.578 177.880 177.300 0.004 0.000 1.252 185 P CA 0.027 63.123 63.100 -0.007 0.000 0.778 185 P CB 1.276 32.982 31.700 0.011 0.000 0.895 186 S N 1.262 116.961 115.700 -0.002 0.000 2.440 186 S HA -0.154 4.316 4.470 -0.001 0.000 0.238 186 S C 1.736 176.349 174.600 0.021 0.000 1.010 186 S CA 1.747 59.950 58.200 0.005 0.000 0.972 186 S CB -0.703 62.498 63.200 0.001 0.000 0.774 186 S HN 0.656 nan 8.310 nan 0.000 0.501 187 S N 1.858 117.572 115.700 0.022 0.000 2.436 187 S HA -0.051 4.418 4.470 -0.001 0.000 0.228 187 S C 1.931 176.555 174.600 0.039 0.000 1.014 187 S CA 0.865 59.080 58.200 0.025 0.000 0.950 187 S CB -0.548 62.662 63.200 0.018 0.000 0.784 187 S HN 0.607 nan 8.310 nan 0.000 0.504 188 S N 2.265 117.999 115.700 0.057 0.000 2.453 188 S HA 0.127 4.597 4.470 -0.001 0.000 0.231 188 S C 1.797 176.465 174.600 0.114 0.000 1.005 188 S CA 0.434 58.683 58.200 0.082 0.000 0.949 188 S CB -0.924 62.349 63.200 0.122 0.000 0.774 188 S HN 0.520 nan 8.310 nan 0.000 0.510 189 L N 1.250 122.547 121.223 0.122 0.000 2.187 189 L HA -0.033 4.306 4.340 -0.001 0.000 0.213 189 L C 2.873 179.803 176.870 0.099 0.000 1.100 189 L CA 1.183 56.112 54.840 0.148 0.000 0.765 189 L CB -1.096 41.019 42.059 0.092 0.000 0.904 189 L HN 0.558 nan 8.230 nan 0.000 0.437 190 G N -0.807 108.030 108.800 0.061 0.000 2.421 190 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 190 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 190 G C 1.650 176.566 174.900 0.027 0.000 1.143 190 G CA 1.284 46.408 45.100 0.040 0.000 0.784 190 G HN 0.472 nan 8.290 nan 0.000 0.541 191 T N -2.819 111.746 114.554 0.019 0.000 3.056 191 T HA 0.224 4.573 4.350 -0.001 0.000 0.243 191 T C 1.076 175.749 174.700 -0.045 0.000 0.995 191 T CA 0.146 62.241 62.100 -0.007 0.000 1.091 191 T CB -0.006 68.858 68.868 -0.007 0.000 0.990 191 T HN 0.168 nan 8.240 nan 0.000 0.464 192 Q N 2.225 121.980 119.800 -0.074 0.000 2.327 192 Q HA 0.441 4.780 4.340 -0.001 0.000 0.254 192 Q C -0.815 174.960 176.000 -0.376 0.000 0.952 192 Q CA 0.322 55.987 55.803 -0.231 0.000 0.884 192 Q CB 0.842 29.413 28.738 -0.277 0.000 1.224 192 Q HN 0.294 nan 8.270 nan 0.000 0.422 193 T N 4.280 118.588 114.554 -0.409 0.000 2.875 193 T HA 0.473 4.822 4.350 -0.001 0.000 0.284 193 T C -1.283 173.121 174.700 -0.493 0.000 0.995 193 T CA -0.086 61.831 62.100 -0.306 0.000 1.060 193 T CB 0.246 69.039 68.868 -0.124 0.000 0.967 193 T HN 0.408 nan 8.240 nan 0.000 0.476 194 Y N 2.566 122.935 120.300 0.117 0.000 2.338 194 Y HA 0.588 5.138 4.550 -0.001 0.000 0.333 194 Y C 0.013 176.075 175.900 0.271 0.000 0.968 194 Y CA -1.103 57.126 58.100 0.215 0.000 1.123 194 Y CB 1.093 39.670 38.460 0.194 0.000 1.165 194 Y HN 0.390 nan 8.280 nan 0.000 0.452 195 I N 3.735 124.552 120.570 0.411 0.000 2.499 195 I HA 0.356 4.525 4.170 -0.001 0.000 0.288 195 I C -0.602 175.464 176.117 -0.085 0.000 1.048 195 I CA -0.947 60.446 61.300 0.156 0.000 1.062 195 I CB 1.622 39.658 38.000 0.061 0.000 1.238 195 I HN 0.683 nan 8.210 nan 0.000 0.426 196 c N 3.424 121.723 118.600 -0.503 0.000 2.330 196 c HA 0.588 5.158 4.570 -0.001 0.000 0.344 196 c C -0.152 173.649 174.090 -0.482 0.000 1.273 196 c CA -0.674 55.062 56.329 -0.989 0.000 1.879 196 c CB -0.394 41.203 42.510 -1.522 0.000 2.376 196 c HN 0.808 nan 8.230 nan 0.000 0.534 197 N N 2.131 120.592 118.700 -0.399 0.000 2.425 197 N HA 0.613 5.353 4.740 -0.001 0.000 0.268 197 N C -1.032 174.345 175.510 -0.222 0.000 0.991 197 N CA -0.470 52.442 53.050 -0.231 0.000 0.931 197 N CB 1.795 40.193 38.487 -0.149 0.000 1.130 197 N HN 0.656 nan 8.380 nan 0.000 0.493 198 V N 2.105 121.911 119.914 -0.180 0.000 2.487 198 V HA 0.456 4.575 4.120 -0.001 0.000 0.298 198 V C -0.552 175.470 176.094 -0.119 0.000 1.028 198 V CA -0.770 61.432 62.300 -0.165 0.000 0.860 198 V CB 1.557 33.273 31.823 -0.179 0.000 0.991 198 V HN 0.677 nan 8.190 nan 0.000 0.427 199 N N 2.386 121.023 118.700 -0.104 0.000 2.399 199 N HA 0.297 5.037 4.740 -0.001 0.000 0.284 199 N C -1.125 174.357 175.510 -0.046 0.000 1.025 199 N CA -0.447 52.561 53.050 -0.070 0.000 0.885 199 N CB 1.351 39.797 38.487 -0.069 0.000 1.339 199 N HN 0.854 nan 8.380 nan 0.000 0.487 200 H N 3.929 122.912 119.070 -0.145 0.000 2.725 200 H HA 0.236 4.791 4.556 -0.001 0.000 0.283 200 H C 0.346 175.622 175.328 -0.087 0.000 1.110 200 H CA -0.250 55.708 56.048 -0.150 0.000 1.289 200 H CB 0.828 30.489 29.762 -0.169 0.000 1.400 200 H HN 0.541 nan 8.280 nan 0.000 0.493 201 K N 3.132 123.360 120.400 -0.287 0.000 2.097 201 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 201 K C -1.021 175.401 176.600 -0.296 0.000 1.049 201 K CA 1.040 57.186 56.287 -0.234 0.000 0.933 201 K CB -0.512 31.893 32.500 -0.158 0.000 0.717 201 K HN 0.475 nan 8.250 nan 0.000 0.442 202 P HA -0.124 nan 4.420 nan 0.000 0.220 202 P C 0.973 178.147 177.300 -0.210 0.000 1.148 202 P CA 1.354 64.252 63.100 -0.336 0.000 0.803 202 P CB 0.099 31.576 31.700 -0.372 0.000 0.782 203 S N -2.514 113.049 115.700 -0.229 0.000 2.557 203 S HA 0.122 4.591 4.470 -0.001 0.000 0.223 203 S C 0.420 175.025 174.600 0.008 0.000 0.969 203 S CA -0.415 57.800 58.200 0.024 0.000 0.927 203 S CB -1.358 61.990 63.200 0.247 0.000 0.806 203 S HN 0.062 nan 8.310 nan 0.000 0.489 204 N N 1.172 119.840 118.700 -0.054 0.000 2.707 204 N HA -0.135 4.604 4.740 -0.001 0.000 0.253 204 N C -1.097 174.409 175.510 -0.007 0.000 0.998 204 N CA 1.033 54.061 53.050 -0.036 0.000 0.751 204 N CB -1.568 36.903 38.487 -0.026 0.000 0.920 204 N HN 0.404 nan 8.380 nan 0.000 0.539 205 T N 0.868 115.432 114.554 0.016 0.000 2.758 205 T HA 0.384 4.734 4.350 -0.001 0.000 0.285 205 T C 0.099 174.796 174.700 -0.006 0.000 0.981 205 T CA -0.561 61.553 62.100 0.024 0.000 0.965 205 T CB 1.433 70.341 68.868 0.068 0.000 0.927 205 T HN 0.047 nan 8.240 nan 0.000 0.448 206 K N 2.288 122.672 120.400 -0.026 0.000 2.324 206 K HA 0.771 5.090 4.320 -0.001 0.000 0.253 206 K C -1.313 175.254 176.600 -0.056 0.000 0.932 206 K CA -0.929 55.331 56.287 -0.046 0.000 0.799 206 K CB 2.658 35.131 32.500 -0.045 0.000 1.154 206 K HN 0.275 nan 8.250 nan 0.000 0.425 207 V N 1.976 121.843 119.914 -0.078 0.000 2.686 207 V HA 0.228 4.348 4.120 -0.001 0.000 0.306 207 V C -1.271 174.762 176.094 -0.101 0.000 1.065 207 V CA -1.005 61.243 62.300 -0.087 0.000 0.894 207 V CB 2.224 33.983 31.823 -0.107 0.000 1.004 207 V HN 0.701 nan 8.190 nan 0.000 0.424 208 D N 3.330 123.680 120.400 -0.084 0.000 2.349 208 D HA 0.465 5.104 4.640 -0.001 0.000 0.232 208 D C -0.398 175.856 176.300 -0.077 0.000 1.071 208 D CA -0.447 53.501 54.000 -0.087 0.000 0.832 208 D CB 2.122 42.886 40.800 -0.059 0.000 1.086 208 D HN 0.420 nan 8.370 nan 0.000 0.504 209 K N 1.985 122.326 120.400 -0.099 0.000 2.394 209 K HA 0.276 4.595 4.320 -0.001 0.000 0.260 209 K C -0.495 176.098 176.600 -0.013 0.000 0.967 209 K CA -0.742 55.508 56.287 -0.061 0.000 0.855 209 K CB 1.074 33.525 32.500 -0.083 0.000 1.101 209 K HN 0.189 nan 8.250 nan 0.000 0.433 210 R N 3.238 123.757 120.500 0.031 0.000 2.340 210 R HA 0.375 4.715 4.340 -0.001 0.000 0.300 210 R C -1.124 175.252 176.300 0.127 0.000 1.069 210 R CA -0.477 55.674 56.100 0.085 0.000 0.984 210 R CB 0.747 31.087 30.300 0.066 0.000 1.003 210 R HN 0.393 nan 8.270 nan 0.000 0.459 211 V N 5.424 125.464 119.914 0.209 0.000 2.409 211 V HA 0.317 4.436 4.120 -0.001 0.000 0.291 211 V C -0.440 175.779 176.094 0.208 0.000 1.020 211 V CA -0.543 61.888 62.300 0.218 0.000 0.848 211 V CB 1.291 33.294 31.823 0.301 0.000 0.990 211 V HN 0.962 nan 8.190 nan 0.000 0.430 212 E N 4.967 125.256 120.200 0.148 0.000 2.416 212 E HA 0.673 5.023 4.350 -0.001 0.000 0.273 212 E C -3.100 173.556 176.600 0.094 0.000 0.935 212 E CA -2.561 53.916 56.400 0.129 0.000 0.784 212 E CB 2.067 31.829 29.700 0.104 0.000 1.301 212 E HN 0.329 nan 8.360 nan 0.000 0.454 213 P HA -0.016 nan 4.420 nan 0.000 0.266 213 P C -0.749 176.580 177.300 0.050 0.000 1.195 213 P CA 0.080 63.214 63.100 0.057 0.000 0.768 213 P CB 0.406 32.137 31.700 0.052 0.000 0.838 214 K N 1.190 121.614 120.400 0.041 0.000 2.380 214 K HA 0.007 4.327 4.320 -0.001 0.000 0.267 214 K C 1.550 178.168 176.600 0.030 0.000 0.990 214 K CA 0.071 56.379 56.287 0.035 0.000 0.946 214 K CB 0.135 32.652 32.500 0.028 0.000 0.937 214 K HN 0.370 nan 8.250 nan 0.000 0.491 215 S N 1.382 117.098 115.700 0.027 0.000 2.380 215 S HA -0.206 4.264 4.470 -0.001 0.000 0.229 215 S C 2.071 176.683 174.600 0.020 0.000 1.043 215 S CA 1.991 60.205 58.200 0.024 0.000 1.038 215 S CB -0.436 62.776 63.200 0.021 0.000 0.872 215 S HN 0.804 nan 8.310 nan 0.000 0.456 216 C N 0.505 119.816 119.300 0.018 0.000 2.419 216 C HA 0.075 4.534 4.460 -0.001 0.000 0.281 216 C C 1.774 176.773 174.990 0.015 0.000 1.336 216 C CA 0.461 59.487 59.018 0.015 0.000 1.770 216 C CB -1.499 26.248 27.740 0.012 0.000 1.929 216 C HN 0.438 nan 8.230 nan 0.000 0.509 217 D N 1.107 121.518 120.400 0.018 0.000 2.328 217 D HA 0.145 4.784 4.640 -0.001 0.000 0.226 217 D C 0.773 177.085 176.300 0.020 0.000 1.066 217 D CA 0.598 54.609 54.000 0.018 0.000 0.861 217 D CB 0.082 40.894 40.800 0.020 0.000 0.912 217 D HN 0.688 nan 8.370 nan 0.000 0.521 218 K N 0.000 120.412 120.400 0.020 0.000 2.780 218 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 218 K CA 0.000 56.299 56.287 0.021 0.000 0.838 218 K CB 0.000 32.514 32.500 0.023 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543