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 1u8i_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPXXXX XXGAAAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLX XQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VEPKSC 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 56.116 56.100 0.027 0.000 0.921 1 R CB 0.000 30.316 30.300 0.027 0.000 0.687 2 I N 3.942 124.531 120.570 0.032 0.000 2.353 2 I HA 0.345 4.516 4.170 0.001 0.000 0.293 2 I C 0.295 176.461 176.117 0.082 0.000 0.992 2 I CA -0.356 60.983 61.300 0.065 0.000 1.268 2 I CB 1.888 39.850 38.000 -0.064 0.000 1.387 2 I HN 0.665 nan 8.210 nan 0.000 0.478 3 T N 4.265 118.896 114.554 0.128 0.000 2.909 3 T HA 0.795 5.146 4.350 0.001 0.000 0.299 3 T C -0.859 173.946 174.700 0.174 0.000 1.073 3 T CA -0.811 61.362 62.100 0.121 0.000 0.999 3 T CB 1.998 70.918 68.868 0.087 0.000 1.098 3 T HN 0.259 nan 8.240 nan 0.000 0.477 4 L N 1.102 122.421 121.223 0.160 0.000 2.371 4 L HA 0.808 5.149 4.340 0.001 0.000 0.262 4 L C -0.459 176.487 176.870 0.127 0.000 1.006 4 L CA -0.773 54.169 54.840 0.170 0.000 0.818 4 L CB 2.434 44.574 42.059 0.135 0.000 1.354 4 L HN 0.883 nan 8.230 nan 0.000 0.415 5 K N 1.192 121.658 120.400 0.111 0.000 2.553 5 K HA 0.547 4.868 4.320 0.001 0.000 0.250 5 K C -1.438 175.227 176.600 0.109 0.000 0.953 5 K CA -0.605 55.744 56.287 0.104 0.000 0.800 5 K CB 1.747 34.298 32.500 0.084 0.000 1.243 5 K HN 0.551 nan 8.250 nan 0.000 0.435 6 E N 1.191 121.473 120.200 0.137 0.000 2.301 6 E HA 0.320 4.671 4.350 0.001 0.000 0.275 6 E C -0.889 175.809 176.600 0.163 0.000 1.030 6 E CA -0.283 56.239 56.400 0.205 0.000 0.852 6 E CB 1.626 31.494 29.700 0.280 0.000 1.060 6 E HN 0.569 nan 8.360 nan 0.000 0.401 7 S N 0.475 116.275 115.700 0.166 0.000 2.564 7 S HA 0.944 5.414 4.470 0.001 0.000 0.274 7 S C -0.066 174.574 174.600 0.067 0.000 1.124 7 S CA -0.323 57.934 58.200 0.095 0.000 0.869 7 S CB 2.113 65.353 63.200 0.066 0.000 1.105 7 S HN 0.806 nan 8.310 nan 0.000 0.472 8 G N 0.610 109.426 108.800 0.027 0.000 2.327 8 G HA2 0.490 4.451 3.960 0.001 0.000 0.291 8 G HA3 0.490 4.451 3.960 0.001 0.000 0.291 8 G C -3.516 171.374 174.900 -0.016 0.000 1.290 8 G CA -0.591 44.501 45.100 -0.014 0.000 0.857 8 G HN 0.772 nan 8.290 nan 0.000 0.520 9 P HA 0.332 nan 4.420 nan 0.000 0.280 9 P C -2.002 175.294 177.300 -0.007 0.000 1.244 9 P CA -1.310 61.780 63.100 -0.017 0.000 0.784 9 P CB 1.681 33.367 31.700 -0.024 0.000 0.913 10 P HA 0.055 nan 4.420 nan 0.000 0.227 10 P C -0.014 177.319 177.300 0.055 0.000 1.161 10 P CA 0.766 63.884 63.100 0.031 0.000 0.788 10 P CB 0.461 32.177 31.700 0.026 0.000 0.822 11 L N -0.420 120.840 121.223 0.061 0.000 2.386 11 L HA 0.440 4.781 4.340 0.001 0.000 0.271 11 L C -0.351 176.561 176.870 0.070 0.000 0.993 11 L CA -0.769 54.135 54.840 0.107 0.000 0.819 11 L CB 2.438 44.593 42.059 0.159 0.000 1.294 11 L HN -0.330 nan 8.230 nan 0.000 0.414 12 V N 2.311 122.266 119.914 0.067 0.000 2.971 12 V HA 0.501 4.622 4.120 0.001 0.000 0.309 12 V C -0.533 175.573 176.094 0.019 0.000 1.130 12 V CA -1.175 61.138 62.300 0.022 0.000 0.964 12 V CB 2.594 34.406 31.823 -0.019 0.000 1.029 12 V HN 0.598 nan 8.190 nan 0.000 0.427 13 K N 3.227 123.625 120.400 -0.004 0.000 2.118 13 K HA 0.507 4.828 4.320 0.001 0.000 0.267 13 K C -2.687 173.895 176.600 -0.031 0.000 0.991 13 K CA -1.699 54.573 56.287 -0.024 0.000 0.916 13 K CB 1.134 33.616 32.500 -0.030 0.000 1.041 13 K HN 0.340 nan 8.250 nan 0.000 0.455 14 P HA -0.151 nan 4.420 nan 0.000 0.266 14 P C 0.249 177.528 177.300 -0.035 0.000 1.193 14 P CA 0.989 64.067 63.100 -0.036 0.000 0.770 14 P CB 0.388 32.062 31.700 -0.044 0.000 0.836 15 T N -1.980 112.554 114.554 -0.033 0.000 9.266 15 T HA -0.284 4.067 4.350 0.001 0.000 0.342 15 T C 0.437 175.115 174.700 -0.036 0.000 1.919 15 T CA 1.119 63.199 62.100 -0.033 0.000 2.973 15 T CB -2.194 66.656 68.868 -0.031 0.000 2.373 15 T HN 0.540 nan 8.240 nan 0.000 1.071 16 Q N 1.320 121.097 119.800 -0.037 0.000 2.500 16 Q HA 0.534 4.874 4.340 0.001 0.000 0.215 16 Q C -0.027 175.941 176.000 -0.053 0.000 1.062 16 Q CA 0.140 55.918 55.803 -0.041 0.000 0.996 16 Q CB 0.509 29.225 28.738 -0.037 0.000 1.239 16 Q HN 0.450 nan 8.270 nan 0.000 0.578 17 T N 1.529 116.048 114.554 -0.059 0.000 2.795 17 T HA 0.433 4.784 4.350 0.001 0.000 0.282 17 T C -0.976 173.668 174.700 -0.094 0.000 0.980 17 T CA -0.557 61.498 62.100 -0.076 0.000 1.012 17 T CB 0.539 69.367 68.868 -0.068 0.000 0.936 17 T HN 0.263 nan 8.240 nan 0.000 0.457 18 L N 3.789 124.933 121.223 -0.131 0.000 2.287 18 L HA 0.614 4.955 4.340 0.001 0.000 0.287 18 L C -0.405 176.339 176.870 -0.210 0.000 1.022 18 L CA 0.084 54.817 54.840 -0.178 0.000 0.814 18 L CB 1.469 43.383 42.059 -0.241 0.000 1.217 18 L HN 0.548 nan 8.230 nan 0.000 0.420 19 T N 6.620 121.064 114.554 -0.184 0.000 2.786 19 T HA 0.590 4.941 4.350 0.001 0.000 0.283 19 T C -0.451 174.132 174.700 -0.195 0.000 0.992 19 T CA -0.269 61.724 62.100 -0.178 0.000 0.954 19 T CB 0.714 69.519 68.868 -0.106 0.000 0.934 19 T HN 0.443 nan 8.240 nan 0.000 0.440 20 L N 2.909 123.965 121.223 -0.278 0.000 2.346 20 L HA 0.606 4.947 4.340 0.001 0.000 0.276 20 L C 0.114 176.964 176.870 -0.034 0.000 1.006 20 L CA -0.825 53.868 54.840 -0.245 0.000 0.817 20 L CB 2.099 43.791 42.059 -0.613 0.000 1.272 20 L HN 0.542 nan 8.230 nan 0.000 0.421 21 T N 0.904 115.556 114.554 0.165 0.000 2.807 21 T HA 0.256 4.607 4.350 0.001 0.000 0.279 21 T C -0.847 174.086 174.700 0.387 0.000 0.993 21 T CA -0.350 61.907 62.100 0.261 0.000 0.970 21 T CB 1.568 70.507 68.868 0.120 0.000 0.950 21 T HN 0.607 nan 8.240 nan 0.000 0.441 22 c N 3.977 122.810 118.600 0.389 0.000 2.281 22 c HA 0.697 5.268 4.570 0.001 0.000 0.323 22 c C 0.093 174.280 174.090 0.161 0.000 1.270 22 c CA -0.396 56.052 56.329 0.198 0.000 1.559 22 c CB -1.142 41.360 42.510 -0.014 0.000 2.239 22 c HN 0.893 nan 8.230 nan 0.000 0.488 23 S N 5.676 121.425 115.700 0.082 0.000 2.451 23 S HA 0.841 5.312 4.470 0.001 0.000 0.301 23 S C -0.664 173.927 174.600 -0.014 0.000 1.116 23 S CA -0.412 57.742 58.200 -0.077 0.000 1.093 23 S CB 0.876 64.028 63.200 -0.080 0.000 1.017 23 S HN 0.752 nan 8.310 nan 0.000 0.482 24 F N -0.389 119.492 119.950 -0.116 0.000 2.640 24 F HA 0.934 5.461 4.527 0.001 0.000 0.324 24 F C -0.194 175.457 175.800 -0.247 0.000 1.077 24 F CA -1.132 56.773 58.000 -0.159 0.000 0.965 24 F CB 1.095 39.972 39.000 -0.205 0.000 1.351 24 F HN 0.543 nan 8.300 nan 0.000 0.487 25 S N -1.391 114.346 115.700 0.061 0.000 2.607 25 S HA 0.719 5.189 4.470 0.001 0.000 0.273 25 S C 0.020 174.646 174.600 0.044 0.000 1.148 25 S CA -0.419 57.766 58.200 -0.025 0.000 0.833 25 S CB 1.129 64.314 63.200 -0.026 0.000 1.130 25 S HN 2.442 nan 8.310 nan 0.000 0.470 26 G N 0.053 108.876 108.800 0.038 0.000 2.194 26 G HA2 -0.068 3.893 3.960 0.001 0.000 0.236 26 G HA3 -0.068 3.893 3.960 0.001 0.000 0.236 26 G C -0.173 174.851 174.900 0.207 0.000 0.987 26 G CA 0.473 45.638 45.100 0.108 0.000 0.635 26 G HN 2.006 nan 8.290 nan 0.000 0.520 27 F N -1.032 118.972 119.950 0.090 0.000 2.741 27 F HA 0.855 5.383 4.527 0.001 0.000 0.313 27 F C -0.574 175.348 175.800 0.203 0.000 1.153 27 F CA -0.852 57.194 58.000 0.076 0.000 0.931 27 F CB 1.193 40.173 39.000 -0.032 0.000 1.335 27 F HN 0.392 nan 8.300 nan 0.000 0.460 28 S N 0.817 116.714 115.700 0.327 0.000 2.536 28 S HA 0.562 5.033 4.470 0.001 0.000 0.298 28 S C -0.442 174.377 174.600 0.364 0.000 1.083 28 S CA -0.530 57.822 58.200 0.254 0.000 0.995 28 S CB 1.553 64.856 63.200 0.172 0.000 1.058 28 S HN 0.790 nan 8.310 nan 0.000 0.488 29 L N 4.240 125.670 121.223 0.344 0.000 2.660 29 L HA 0.276 4.617 4.340 0.001 0.000 0.238 29 L C 1.651 178.635 176.870 0.191 0.000 1.161 29 L CA 0.902 55.911 54.840 0.282 0.000 0.937 29 L CB -0.793 41.446 42.059 0.299 0.000 1.122 29 L HN 0.809 nan 8.230 nan 0.000 0.435 30 S N -3.933 111.875 115.700 0.181 0.000 2.559 30 S HA 0.194 4.665 4.470 0.001 0.000 0.226 30 S C 0.430 175.122 174.600 0.154 0.000 1.000 30 S CA -0.656 57.629 58.200 0.142 0.000 0.948 30 S CB 0.114 63.384 63.200 0.118 0.000 0.870 30 S HN 0.226 nan 8.310 nan 0.000 0.497 31 D N 2.108 122.616 120.400 0.179 0.000 2.362 31 D HA 0.209 4.850 4.640 0.001 0.000 0.242 31 D C -0.314 176.085 176.300 0.165 0.000 1.132 31 D CA -0.407 53.704 54.000 0.185 0.000 0.907 31 D CB 0.231 41.154 40.800 0.205 0.000 1.195 31 D HN 0.276 nan 8.370 nan 0.000 0.429 32 F N 1.174 121.163 119.950 0.065 0.000 2.602 32 F HA 0.225 4.753 4.527 0.001 0.000 0.385 32 F C 1.641 177.463 175.800 0.036 0.000 1.063 32 F CA 0.668 58.695 58.000 0.045 0.000 1.233 32 F CB -0.005 39.014 39.000 0.030 0.000 1.067 32 F HN 0.557 nan 8.300 nan 0.000 0.564 33 G N 3.976 112.224 108.800 -0.921 0.000 2.200 33 G HA2 -0.277 3.683 3.960 0.001 0.000 0.268 33 G HA3 -0.277 3.683 3.960 0.001 0.000 0.268 33 G C 0.297 175.043 174.900 -0.257 0.000 0.986 33 G CA 0.358 45.036 45.100 -0.704 0.000 0.677 33 G HN 0.750 nan 8.290 nan 0.000 0.532 34 V N -0.266 119.546 119.914 -0.169 0.000 3.376 34 V HA 0.664 4.784 4.120 0.001 0.000 0.303 34 V C 1.189 177.166 176.094 -0.196 0.000 1.100 34 V CA 0.897 63.075 62.300 -0.204 0.000 1.126 34 V CB 1.363 33.103 31.823 -0.139 0.000 1.085 34 V HN 1.360 nan 8.190 nan 0.000 0.480 35 G N -0.012 108.516 108.800 -0.454 0.000 2.451 35 G HA2 0.476 4.437 3.960 0.001 0.000 0.292 35 G HA3 0.476 4.437 3.960 0.001 0.000 0.292 35 G C -2.480 172.126 174.900 -0.489 0.000 1.427 35 G CA -0.758 44.120 45.100 -0.370 0.000 0.792 35 G HN 0.546 nan 8.290 nan 0.000 0.498 36 W N -0.433 120.668 121.300 -0.333 0.000 2.785 36 W HA 0.762 5.423 4.660 0.001 0.000 0.333 36 W C -0.706 175.671 176.519 -0.238 0.000 1.062 36 W CA -0.595 56.628 57.345 -0.205 0.000 1.233 36 W CB 2.365 31.746 29.460 -0.132 0.000 1.413 36 W HN 0.389 nan 8.180 nan 0.000 0.489 37 I N 3.501 124.202 120.570 0.220 0.000 2.769 37 I HA 0.512 4.683 4.170 0.001 0.000 0.298 37 I C -0.209 176.106 176.117 0.330 0.000 1.128 37 I CA -1.122 60.321 61.300 0.239 0.000 1.031 37 I CB 1.943 40.130 38.000 0.313 0.000 1.235 37 I HN 0.370 nan 8.210 nan 0.000 0.423 38 R N 4.017 124.612 120.500 0.158 0.000 2.888 38 R HA 0.772 5.112 4.340 0.001 0.000 0.266 38 R C -1.383 174.943 176.300 0.043 0.000 1.020 38 R CA -0.811 55.217 56.100 -0.119 0.000 0.963 38 R CB 2.047 31.972 30.300 -0.625 0.000 1.197 38 R HN 0.681 nan 8.270 nan 0.000 0.481 39 Q N 1.840 121.613 119.800 -0.044 0.000 2.483 39 Q HA 0.377 4.718 4.340 0.001 0.000 0.245 39 Q C -2.606 173.394 176.000 -0.000 0.000 0.902 39 Q CA -1.946 53.905 55.803 0.079 0.000 0.767 39 Q CB 2.332 31.243 28.738 0.288 0.000 1.341 39 Q HN 0.439 nan 8.270 nan 0.000 0.453 40 P HA 0.113 nan 4.420 nan 0.000 0.269 40 P C -2.566 174.761 177.300 0.045 0.000 1.209 40 P CA -0.979 62.129 63.100 0.013 0.000 0.776 40 P CB -0.107 31.607 31.700 0.023 0.000 0.876 41 P HA -0.071 nan 4.420 nan 0.000 0.262 41 P C 0.986 178.326 177.300 0.066 0.000 1.182 41 P CA 1.182 64.324 63.100 0.070 0.000 0.761 41 P CB -0.076 31.676 31.700 0.087 0.000 0.795 42 G N 2.186 111.025 108.800 0.065 0.000 2.189 42 G HA2 -0.261 3.700 3.960 0.001 0.000 0.267 42 G HA3 -0.261 3.700 3.960 0.001 0.000 0.267 42 G C 0.343 175.274 174.900 0.052 0.000 0.975 42 G CA 0.357 45.491 45.100 0.057 0.000 0.644 42 G HN 0.583 nan 8.290 nan 0.000 0.537 43 K N 0.155 120.587 120.400 0.055 0.000 2.416 43 K HA 0.772 5.092 4.320 0.001 0.000 0.244 43 K C 0.798 177.433 176.600 0.058 0.000 1.044 43 K CA -0.183 56.135 56.287 0.051 0.000 0.972 43 K CB 1.137 33.666 32.500 0.049 0.000 1.286 43 K HN 0.402 nan 8.250 nan 0.000 0.500 44 A N 0.758 123.612 122.820 0.057 0.000 2.296 44 A HA 0.358 4.679 4.320 0.001 0.000 0.264 44 A C 0.003 177.642 177.584 0.092 0.000 1.097 44 A CA -0.465 51.610 52.037 0.063 0.000 0.811 44 A CB -0.014 19.020 19.000 0.056 0.000 1.072 44 A HN 0.545 nan 8.150 nan 0.000 0.495 45 L N 0.476 121.763 121.223 0.106 0.000 2.417 45 L HA 0.339 4.680 4.340 0.001 0.000 0.268 45 L C 0.623 177.598 176.870 0.175 0.000 1.158 45 L CA 0.179 55.118 54.840 0.166 0.000 0.819 45 L CB 0.605 42.774 42.059 0.182 0.000 1.112 45 L HN 0.848 nan 8.230 nan 0.000 0.458 46 E N 2.225 122.544 120.200 0.198 0.000 2.241 46 E HA 0.131 4.482 4.350 0.001 0.000 0.263 46 E C -1.576 175.183 176.600 0.265 0.000 0.882 46 E CA -0.796 55.725 56.400 0.201 0.000 0.769 46 E CB 1.179 30.958 29.700 0.130 0.000 1.185 46 E HN 0.473 nan 8.360 nan 0.000 0.415 47 W N 6.255 127.621 121.300 0.110 0.000 2.216 47 W HA 0.191 4.852 4.660 0.001 0.000 0.326 47 W C -0.271 176.320 176.519 0.120 0.000 1.319 47 W CA 0.019 57.429 57.345 0.109 0.000 1.213 47 W CB 0.613 30.120 29.460 0.079 0.000 1.171 47 W HN 0.681 nan 8.180 nan 0.000 0.557 48 L N 4.305 125.199 121.223 -0.548 0.000 2.515 48 L HA 0.570 4.911 4.340 0.001 0.000 0.202 48 L C 0.810 177.183 176.870 -0.830 0.000 1.056 48 L CA 0.322 54.901 54.840 -0.435 0.000 0.847 48 L CB -0.552 41.428 42.059 -0.132 0.000 1.131 48 L HN 0.512 nan 8.230 nan 0.000 0.484 49 A N -0.258 121.784 122.820 -1.297 0.000 2.522 49 A HA 0.674 4.995 4.320 0.001 0.000 0.291 49 A C -1.968 175.222 177.584 -0.656 0.000 1.039 49 A CA -0.332 51.118 52.037 -0.978 0.000 0.643 49 A CB 1.471 20.261 19.000 -0.350 0.000 1.310 49 A HN 0.017 nan 8.150 nan 0.000 0.436 50 I N -0.036 120.332 120.570 -0.337 0.000 2.918 50 I HA 0.769 4.939 4.170 0.001 0.000 0.301 50 I C -1.933 174.001 176.117 -0.306 0.000 1.312 50 I CA -0.914 60.239 61.300 -0.245 0.000 1.007 50 I CB 1.856 39.794 38.000 -0.102 0.000 1.281 50 I HN 0.889 nan 8.210 nan 0.000 0.440 51 I N 5.213 125.553 120.570 -0.383 0.000 2.619 51 I HA 0.493 4.664 4.170 0.001 0.000 0.292 51 I C -1.628 174.228 176.117 -0.434 0.000 1.100 51 I CA -0.398 60.734 61.300 -0.279 0.000 1.043 51 I CB 1.801 39.744 38.000 -0.095 0.000 1.239 51 I HN 0.549 nan 8.210 nan 0.000 0.420 52 Y N 3.552 123.813 120.300 -0.065 0.000 2.534 52 Y HA 0.260 4.811 4.550 0.001 0.000 0.329 52 Y C 1.599 177.469 175.900 -0.049 0.000 1.154 52 Y CA -0.111 57.936 58.100 -0.089 0.000 1.192 52 Y CB 1.673 40.066 38.460 -0.112 0.000 1.275 52 Y HN 0.618 nan 8.280 nan 0.000 0.491 53 S N -0.622 115.147 115.700 0.114 0.000 2.419 53 S HA -0.206 4.265 4.470 0.001 0.000 0.233 53 S C 1.021 175.671 174.600 0.085 0.000 1.016 53 S CA 1.588 59.842 58.200 0.089 0.000 0.974 53 S CB -0.517 62.729 63.200 0.076 0.000 0.786 53 S HN 0.825 nan 8.310 nan 0.000 0.492 54 D N 0.316 120.759 120.400 0.071 0.000 2.336 54 D HA 0.065 4.706 4.640 0.001 0.000 0.229 54 D C 0.391 176.731 176.300 0.067 0.000 1.061 54 D CA 0.632 54.664 54.000 0.054 0.000 0.875 54 D CB -0.822 39.986 40.800 0.014 0.000 0.904 54 D HN 0.409 nan 8.370 nan 0.000 0.525 55 D N -0.763 119.693 120.400 0.094 0.000 3.090 55 D HA -0.211 4.429 4.640 0.001 0.000 0.215 55 D C -0.861 175.497 176.300 0.096 0.000 1.140 55 D CA 0.992 55.047 54.000 0.091 0.000 0.937 55 D CB -1.213 39.630 40.800 0.072 0.000 1.108 55 D HN 0.442 nan 8.370 nan 0.000 0.420 56 D N 0.484 120.960 120.400 0.126 0.000 2.382 56 D HA 0.397 5.037 4.640 0.001 0.000 0.245 56 D C -0.258 176.146 176.300 0.173 0.000 1.120 56 D CA 0.361 54.432 54.000 0.119 0.000 0.890 56 D CB 0.638 41.467 40.800 0.049 0.000 1.201 56 D HN 0.212 nan 8.370 nan 0.000 0.433 57 K N 2.560 123.008 120.400 0.080 0.000 2.375 57 K HA 0.634 4.955 4.320 0.001 0.000 0.249 57 K C -0.554 175.976 176.600 -0.116 0.000 0.942 57 K CA -1.025 55.219 56.287 -0.071 0.000 0.806 57 K CB 1.987 34.399 32.500 -0.147 0.000 1.227 57 K HN 0.258 nan 8.250 nan 0.000 0.430 58 R N 1.816 122.166 120.500 -0.251 0.000 2.698 58 R HA 0.438 4.779 4.340 0.001 0.000 0.275 58 R C -1.395 174.772 176.300 -0.221 0.000 1.001 58 R CA -0.847 55.222 56.100 -0.051 0.000 0.896 58 R CB 1.273 31.723 30.300 0.250 0.000 1.218 58 R HN 0.611 nan 8.270 nan 0.000 0.462 59 Y N -0.834 119.602 120.300 0.227 0.000 2.545 59 Y HA 0.312 4.863 4.550 0.001 0.000 0.348 59 Y C 0.707 176.778 175.900 0.285 0.000 1.002 59 Y CA -0.852 57.321 58.100 0.122 0.000 1.039 59 Y CB 2.044 40.537 38.460 0.054 0.000 1.271 59 Y HN 0.569 nan 8.280 nan 0.000 0.467 60 S N 2.705 118.637 115.700 0.388 0.000 2.546 60 S HA 0.048 4.519 4.470 0.001 0.000 0.290 60 S C -1.885 172.878 174.600 0.273 0.000 1.290 60 S CA -0.783 57.663 58.200 0.409 0.000 1.069 60 S CB 0.623 63.980 63.200 0.262 0.000 0.846 60 S HN 0.477 nan 8.310 nan 0.000 0.495 61 P HA -0.066 nan 4.420 nan 0.000 0.217 61 P C 1.677 179.039 177.300 0.103 0.000 1.150 61 P CA 0.987 64.175 63.100 0.148 0.000 0.832 61 P CB -0.015 31.759 31.700 0.123 0.000 0.787 62 S N -1.203 114.562 115.700 0.107 0.000 2.442 62 S HA -0.068 4.403 4.470 0.001 0.000 0.236 62 S C 1.365 175.999 174.600 0.057 0.000 1.007 62 S CA 0.972 59.218 58.200 0.076 0.000 0.965 62 S CB -0.571 62.679 63.200 0.083 0.000 0.773 62 S HN -0.097 nan 8.310 nan 0.000 0.504 63 L N 1.566 122.828 121.223 0.064 0.000 2.966 63 L HA 0.316 4.657 4.340 0.001 0.000 0.262 63 L C 1.774 178.630 176.870 -0.025 0.000 1.165 63 L CA 0.229 55.084 54.840 0.026 0.000 0.978 63 L CB -1.685 40.398 42.059 0.040 0.000 1.337 63 L HN 0.461 nan 8.230 nan 0.000 0.563 64 N N 1.168 119.861 118.700 -0.011 0.000 2.049 64 N HA -0.297 4.444 4.740 0.001 0.000 0.198 64 N C 1.578 176.962 175.510 -0.210 0.000 1.030 64 N CA 2.788 55.772 53.050 -0.110 0.000 0.870 64 N CB 0.344 38.817 38.487 -0.024 0.000 1.045 64 N HN 0.456 nan 8.380 nan 0.000 0.434 65 T N -1.833 112.650 114.554 -0.118 0.000 2.929 65 T HA -0.047 4.304 4.350 0.001 0.000 0.271 65 T C 1.694 176.316 174.700 -0.130 0.000 1.085 65 T CA 0.911 62.941 62.100 -0.118 0.000 1.125 65 T CB -0.213 68.615 68.868 -0.066 0.000 0.874 65 T HN 0.323 nan 8.240 nan 0.000 0.494 66 R N -0.023 120.403 120.500 -0.122 0.000 2.334 66 R HA 0.446 4.787 4.340 0.001 0.000 0.212 66 R C 0.016 176.231 176.300 -0.142 0.000 0.897 66 R CA -0.088 55.946 56.100 -0.110 0.000 1.056 66 R CB 0.258 30.516 30.300 -0.070 0.000 1.046 66 R HN 0.363 nan 8.270 nan 0.000 0.513 67 L N 0.587 121.683 121.223 -0.210 0.000 2.325 67 L HA 0.462 4.802 4.340 0.001 0.000 0.278 67 L C -0.354 176.342 176.870 -0.290 0.000 1.023 67 L CA -0.554 54.166 54.840 -0.200 0.000 0.811 67 L CB 2.178 44.193 42.059 -0.074 0.000 1.249 67 L HN -0.121 nan 8.230 nan 0.000 0.431 68 T N 3.502 118.016 114.554 -0.066 0.000 2.879 68 T HA 0.539 4.889 4.350 0.001 0.000 0.290 68 T C -0.732 174.082 174.700 0.189 0.000 0.993 68 T CA -0.315 61.823 62.100 0.064 0.000 0.975 68 T CB 1.983 70.849 68.868 -0.003 0.000 0.981 68 T HN 0.411 nan 8.240 nan 0.000 0.439 69 I N 2.371 123.141 120.570 0.333 0.000 2.530 69 I HA 0.776 4.947 4.170 0.001 0.000 0.297 69 I C -0.576 175.617 176.117 0.127 0.000 1.011 69 I CA -0.164 61.232 61.300 0.159 0.000 1.107 69 I CB 1.964 40.010 38.000 0.077 0.000 1.285 69 I HN 0.643 nan 8.210 nan 0.000 0.436 70 T N 5.869 120.492 114.554 0.114 0.000 2.843 70 T HA 0.499 4.849 4.350 0.001 0.000 0.302 70 T C -1.633 173.135 174.700 0.113 0.000 1.232 70 T CA -0.743 61.417 62.100 0.099 0.000 1.009 70 T CB 1.463 70.379 68.868 0.080 0.000 1.254 70 T HN 0.748 nan 8.240 nan 0.000 0.504 71 K N 1.432 121.892 120.400 0.101 0.000 2.395 71 K HA 0.649 4.970 4.320 0.001 0.000 0.247 71 K C -1.473 175.183 176.600 0.093 0.000 0.973 71 K CA -0.948 55.411 56.287 0.121 0.000 0.828 71 K CB 2.064 34.644 32.500 0.134 0.000 1.272 71 K HN 0.433 nan 8.250 nan 0.000 0.439 72 D N 2.115 122.567 120.400 0.086 0.000 2.408 72 D HA 0.139 4.779 4.640 0.001 0.000 0.261 72 D C 0.027 176.344 176.300 0.029 0.000 1.190 72 D CA -0.360 53.665 54.000 0.042 0.000 0.910 72 D CB 1.507 42.314 40.800 0.012 0.000 1.097 72 D HN 0.632 nan 8.370 nan 0.000 0.522 73 T N 0.707 115.295 114.554 0.057 0.000 2.720 73 T HA -0.133 4.218 4.350 0.001 0.000 0.268 73 T C 1.816 176.522 174.700 0.010 0.000 1.037 73 T CA 1.271 63.413 62.100 0.069 0.000 1.144 73 T CB 0.138 69.055 68.868 0.081 0.000 0.864 73 T HN 0.251 nan 8.240 nan 0.000 0.444 74 S N 0.797 116.493 115.700 -0.006 0.000 2.453 74 S HA 0.047 4.518 4.470 0.001 0.000 0.231 74 S C 1.740 176.296 174.600 -0.073 0.000 1.005 74 S CA 0.664 58.847 58.200 -0.029 0.000 0.949 74 S CB -0.056 63.135 63.200 -0.015 0.000 0.774 74 S HN 0.498 nan 8.310 nan 0.000 0.510 75 K N 0.873 121.215 120.400 -0.097 0.000 2.374 75 K HA 0.217 4.538 4.320 0.001 0.000 0.196 75 K C -0.429 175.993 176.600 -0.297 0.000 1.023 75 K CA -0.117 56.081 56.287 -0.148 0.000 1.103 75 K CB -0.002 32.434 32.500 -0.106 0.000 0.848 75 K HN 0.297 nan 8.250 nan 0.000 0.528 76 N N 2.407 120.876 118.700 -0.385 0.000 2.714 76 N HA -0.209 4.532 4.740 0.001 0.000 0.253 76 N C -1.224 173.562 175.510 -1.207 0.000 1.024 76 N CA 0.509 52.971 53.050 -0.980 0.000 0.726 76 N CB -0.651 37.193 38.487 -1.071 0.000 0.908 76 N HN 0.309 nan 8.380 nan 0.000 0.542 77 Q N -0.501 119.027 119.800 -0.453 0.000 2.421 77 Q HA 0.750 5.091 4.340 0.001 0.000 0.280 77 Q C -1.118 174.982 176.000 0.168 0.000 1.085 77 Q CA -0.910 54.810 55.803 -0.138 0.000 0.807 77 Q CB 3.009 31.699 28.738 -0.079 0.000 1.405 77 Q HN 0.020 nan 8.270 nan 0.000 0.419 78 V N 1.581 121.659 119.914 0.273 0.000 2.638 78 V HA 0.494 4.614 4.120 0.001 0.000 0.306 78 V C -0.838 175.473 176.094 0.360 0.000 1.052 78 V CA -0.684 61.799 62.300 0.305 0.000 0.885 78 V CB 2.072 34.075 31.823 0.300 0.000 0.999 78 V HN 0.525 nan 8.190 nan 0.000 0.424 79 V N 5.613 125.691 119.914 0.273 0.000 2.555 79 V HA 0.584 4.705 4.120 0.001 0.000 0.302 79 V C -0.677 175.475 176.094 0.098 0.000 1.038 79 V CA -0.687 61.728 62.300 0.191 0.000 0.887 79 V CB 1.893 33.765 31.823 0.083 0.000 0.991 79 V HN 0.665 nan 8.190 nan 0.000 0.434 80 L N 5.800 126.925 121.223 -0.162 0.000 2.349 80 L HA 0.763 5.104 4.340 0.001 0.000 0.278 80 L C -0.698 175.960 176.870 -0.353 0.000 0.996 80 L CA 0.014 54.613 54.840 -0.402 0.000 0.825 80 L CB 1.823 43.174 42.059 -1.180 0.000 1.243 80 L HN 0.451 nan 8.230 nan 0.000 0.412 81 V N 5.359 125.147 119.914 -0.210 0.000 2.667 81 V HA 0.926 5.047 4.120 0.001 0.000 0.308 81 V C -0.473 175.514 176.094 -0.177 0.000 1.048 81 V CA -0.185 62.007 62.300 -0.180 0.000 0.928 81 V CB 1.892 33.651 31.823 -0.106 0.000 1.004 81 V HN 0.791 nan 8.190 nan 0.000 0.444 82 V N 0.811 120.701 119.914 -0.041 0.000 3.216 82 V HA 0.872 4.993 4.120 0.001 0.000 0.273 82 V C -0.792 175.291 176.094 -0.019 0.000 1.664 82 V CA -0.110 62.173 62.300 -0.028 0.000 1.021 82 V CB 1.439 33.241 31.823 -0.035 0.000 1.250 82 V HN 1.292 nan 8.190 nan 0.000 0.463 83 S N 1.026 116.722 115.700 -0.006 0.000 2.697 83 S HA 0.854 5.325 4.470 0.001 0.000 0.289 83 S C -2.394 172.207 174.600 0.002 0.000 1.149 83 S CA -1.085 57.110 58.200 -0.008 0.000 0.850 83 S CB 1.924 65.120 63.200 -0.008 0.000 1.151 83 S HN 0.619 nan 8.310 nan 0.000 0.491 84 P HA -0.116 nan 4.420 nan 0.000 0.216 84 P C 1.667 178.978 177.300 0.018 0.000 1.150 84 P CA 1.755 64.852 63.100 -0.004 0.000 0.843 84 P CB -0.392 31.290 31.700 -0.030 0.000 0.787 85 V N -3.285 116.640 119.914 0.018 0.000 3.026 85 V HA -0.137 3.983 4.120 0.001 0.000 0.265 85 V C 1.253 177.379 176.094 0.053 0.000 1.121 85 V CA 1.811 64.129 62.300 0.030 0.000 1.142 85 V CB -1.391 30.447 31.823 0.025 0.000 0.730 85 V HN 0.055 nan 8.190 nan 0.000 0.503 86 D N 1.278 121.720 120.400 0.071 0.000 2.349 86 D HA 0.035 4.676 4.640 0.001 0.000 0.224 86 D C 1.311 177.721 176.300 0.184 0.000 1.029 86 D CA 1.051 55.130 54.000 0.131 0.000 0.879 86 D CB 0.166 41.039 40.800 0.123 0.000 0.906 86 D HN 0.699 nan 8.370 nan 0.000 0.528 87 T N -0.512 114.117 114.554 0.124 0.000 2.834 87 T HA 0.485 4.835 4.350 0.001 0.000 0.298 87 T C -0.102 174.669 174.700 0.118 0.000 0.966 87 T CA -0.357 61.832 62.100 0.148 0.000 1.141 87 T CB 1.156 70.096 68.868 0.120 0.000 0.905 87 T HN 0.086 nan 8.240 nan 0.000 0.535 88 A N 3.358 126.262 122.820 0.139 0.000 2.544 88 A HA 0.613 4.934 4.320 0.001 0.000 0.291 88 A C -0.208 177.351 177.584 -0.040 0.000 1.055 88 A CA -1.030 50.986 52.037 -0.036 0.000 0.651 88 A CB 0.750 19.568 19.000 -0.303 0.000 1.296 88 A HN 0.783 nan 8.150 nan 0.000 0.431 89 T N 1.384 115.842 114.554 -0.160 0.000 2.771 89 T HA 0.559 4.910 4.350 0.001 0.000 0.291 89 T C -1.285 173.129 174.700 -0.476 0.000 0.954 89 T CA 0.620 62.574 62.100 -0.243 0.000 1.045 89 T CB -0.137 68.533 68.868 -0.331 0.000 0.917 89 T HN 0.318 nan 8.240 nan 0.000 0.484 90 Y N 2.862 123.006 120.300 -0.260 0.000 2.331 90 Y HA 0.539 5.089 4.550 0.001 0.000 0.338 90 Y C -0.287 175.590 175.900 -0.040 0.000 0.992 90 Y CA -1.125 56.952 58.100 -0.039 0.000 1.121 90 Y CB 0.715 39.228 38.460 0.088 0.000 1.184 90 Y HN 0.538 nan 8.280 nan 0.000 0.469 91 F N 2.334 122.525 119.950 0.402 0.000 2.508 91 F HA 0.617 5.145 4.527 0.001 0.000 0.325 91 F C 0.066 175.835 175.800 -0.052 0.000 1.090 91 F CA -1.182 56.969 58.000 0.252 0.000 0.945 91 F CB 1.123 40.345 39.000 0.371 0.000 1.156 91 F HN 0.489 nan 8.300 nan 0.000 0.463 92 c N 0.980 119.428 118.600 -0.253 0.000 2.399 92 c HA 1.021 5.591 4.570 0.001 0.000 0.348 92 c C -0.234 173.534 174.090 -0.537 0.000 1.183 92 c CA -0.738 55.079 56.329 -0.852 0.000 2.023 92 c CB 0.638 42.329 42.510 -1.365 0.000 2.361 92 c HN 1.147 nan 8.230 nan 0.000 0.521 93 A N 0.574 123.004 122.820 -0.650 0.000 2.594 93 A HA 0.664 4.985 4.320 0.001 0.000 0.295 93 A C -1.130 176.155 177.584 -0.499 0.000 1.071 93 A CA -0.344 51.292 52.037 -0.667 0.000 0.685 93 A CB 0.850 19.015 19.000 -1.391 0.000 1.285 93 A HN 1.173 nan 8.150 nan 0.000 0.405 94 H N 1.520 120.287 119.070 -0.505 0.000 2.525 94 H HA 0.558 5.114 4.556 0.001 0.000 0.339 94 H C -0.479 174.579 175.328 -0.450 0.000 1.109 94 H CA -0.019 55.694 56.048 -0.559 0.000 1.352 94 H CB 0.801 30.192 29.762 -0.617 0.000 1.461 94 H HN 0.714 nan 8.280 nan 0.000 0.533 95 R N 4.644 124.532 120.500 -1.020 0.000 2.476 95 R HA 0.269 4.610 4.340 0.001 0.000 0.305 95 R C -0.588 175.164 176.300 -0.912 0.000 0.965 95 R CA -0.816 54.867 56.100 -0.696 0.000 0.867 95 R CB 1.168 31.206 30.300 -0.436 0.000 1.176 95 R HN 0.706 nan 8.270 nan 0.000 0.447 96 R N 1.158 121.351 120.500 -0.512 0.000 2.694 96 R HA 0.212 4.553 4.340 0.001 0.000 0.268 96 R C 0.299 176.476 176.300 -0.204 0.000 1.061 96 R CA 0.713 56.649 56.100 -0.273 0.000 1.133 96 R CB 0.886 31.154 30.300 -0.053 0.000 1.020 96 R HN 0.777 nan 8.270 nan 0.000 0.475 97 G N 2.225 110.944 108.800 -0.136 0.000 2.511 97 G HA2 0.427 4.387 3.960 0.001 0.000 0.316 97 G HA3 0.427 4.387 3.960 0.001 0.000 0.316 97 G C -2.477 172.410 174.900 -0.021 0.000 1.210 97 G CA -1.410 43.611 45.100 -0.132 0.000 0.969 97 G HN 0.373 nan 8.290 nan 0.000 0.492 98 P HA 0.152 nan 4.420 nan 0.000 0.267 98 P C 0.700 178.090 177.300 0.150 0.000 1.200 98 P CA 0.055 63.219 63.100 0.106 0.000 0.772 98 P CB 0.563 32.368 31.700 0.174 0.000 0.855 99 T N 1.698 116.308 114.554 0.093 0.000 3.427 99 T HA 0.046 4.397 4.350 0.001 0.000 0.256 99 T C 0.619 175.366 174.700 0.078 0.000 1.172 99 T CA 0.634 62.782 62.100 0.080 0.000 1.018 99 T CB -0.689 68.207 68.868 0.048 0.000 0.981 99 T HN 0.199 nan 8.240 nan 0.000 0.555 100 M N 2.823 122.468 119.600 0.076 0.000 2.094 100 M HA 0.183 4.664 4.480 0.001 0.000 0.348 100 M C 0.928 177.326 176.300 0.163 0.000 1.267 100 M CA -0.944 54.337 55.300 -0.031 0.000 1.125 100 M CB 0.855 33.334 32.600 -0.202 0.000 1.527 100 M HN 0.146 nan 8.290 nan 0.000 0.447 101 D N 2.251 122.706 120.400 0.091 0.000 2.249 101 D HA 0.019 4.659 4.640 0.001 0.000 0.205 101 D C 0.139 176.568 176.300 0.215 0.000 0.962 101 D CA 0.597 54.692 54.000 0.159 0.000 0.860 101 D CB 0.383 41.245 40.800 0.104 0.000 0.955 101 D HN 0.314 nan 8.370 nan 0.000 0.505 102 V N 0.090 120.117 119.914 0.187 0.000 2.686 102 V HA 0.409 4.530 4.120 0.001 0.000 0.306 102 V C -1.306 174.900 176.094 0.187 0.000 1.065 102 V CA -1.064 61.358 62.300 0.205 0.000 0.894 102 V CB 1.800 33.653 31.823 0.050 0.000 1.004 102 V HN 0.017 nan 8.190 nan 0.000 0.424 103 W N 1.525 122.807 121.300 -0.029 0.000 2.706 103 W HA 0.785 5.446 4.660 0.001 0.000 0.346 103 W C 0.663 177.203 176.519 0.035 0.000 1.071 103 W CA -0.533 56.796 57.345 -0.026 0.000 1.206 103 W CB 1.695 31.091 29.460 -0.106 0.000 1.413 103 W HN 0.794 nan 8.180 nan 0.000 0.542 104 G N 0.277 109.258 108.800 0.301 0.000 2.528 104 G HA2 0.276 4.236 3.960 0.001 0.000 0.289 104 G HA3 0.276 4.236 3.960 0.001 0.000 0.289 104 G C 0.589 175.716 174.900 0.380 0.000 1.192 104 G CA -0.472 44.784 45.100 0.260 0.000 0.921 104 G HN 0.645 nan 8.290 nan 0.000 0.512 105 Q N -0.285 119.685 119.800 0.284 0.000 2.234 105 Q HA 0.225 4.566 4.340 0.001 0.000 0.206 105 Q C 1.052 177.292 176.000 0.399 0.000 0.980 105 Q CA 0.779 56.758 55.803 0.293 0.000 0.869 105 Q CB -0.232 28.613 28.738 0.178 0.000 0.912 105 Q HN 1.538 nan 8.270 nan 0.000 0.436 106 G N 1.041 110.029 108.800 0.314 0.000 2.784 106 G HA2 -0.084 3.877 3.960 0.001 0.000 0.686 106 G HA3 -0.084 3.877 3.960 0.001 0.000 0.686 106 G C -1.393 173.492 174.900 -0.024 0.000 1.156 106 G CA -0.324 44.756 45.100 -0.033 0.000 0.757 106 G HN 0.403 nan 8.290 nan 0.000 0.642 107 I N 1.376 121.928 120.570 -0.030 0.000 2.436 107 I HA 0.613 4.783 4.170 0.001 0.000 0.289 107 I C 0.354 176.499 176.117 0.048 0.000 1.010 107 I CA -0.764 60.563 61.300 0.046 0.000 1.098 107 I CB 1.728 39.792 38.000 0.107 0.000 1.266 107 I HN 0.602 nan 8.210 nan 0.000 0.434 108 T N 6.768 121.346 114.554 0.039 0.000 2.761 108 T HA 0.358 4.709 4.350 0.001 0.000 0.296 108 T C -0.302 174.457 174.700 0.097 0.000 0.934 108 T CA -0.250 61.886 62.100 0.061 0.000 1.091 108 T CB 0.838 69.730 68.868 0.041 0.000 0.896 108 T HN 0.301 nan 8.240 nan 0.000 0.515 109 V N 4.144 124.153 119.914 0.158 0.000 2.487 109 V HA 0.454 4.574 4.120 0.001 0.000 0.298 109 V C 0.215 176.403 176.094 0.157 0.000 1.028 109 V CA -0.838 61.541 62.300 0.132 0.000 0.860 109 V CB 2.083 33.955 31.823 0.081 0.000 0.991 109 V HN 0.911 nan 8.190 nan 0.000 0.427 110 T N 6.100 120.740 114.554 0.143 0.000 2.779 110 T HA 0.631 4.982 4.350 0.001 0.000 0.280 110 T C -0.248 174.546 174.700 0.157 0.000 0.987 110 T CA -0.165 62.045 62.100 0.183 0.000 0.966 110 T CB 1.001 70.024 68.868 0.258 0.000 0.933 110 T HN 0.405 nan 8.240 nan 0.000 0.442 111 I N 3.054 123.695 120.570 0.118 0.000 2.328 111 I HA 0.538 4.709 4.170 0.001 0.000 0.287 111 I C 0.164 176.296 176.117 0.025 0.000 1.012 111 I CA -0.343 60.996 61.300 0.064 0.000 1.195 111 I CB 1.198 39.220 38.000 0.037 0.000 1.350 111 I HN 0.533 nan 8.210 nan 0.000 0.464 112 S N 3.026 118.724 115.700 -0.003 0.000 2.537 112 S HA 0.264 4.735 4.470 0.001 0.000 0.271 112 S C 0.468 174.952 174.600 -0.195 0.000 1.148 112 S CA -0.506 57.605 58.200 -0.148 0.000 0.868 112 S CB 1.721 64.750 63.200 -0.285 0.000 1.115 112 S HN 0.634 nan 8.310 nan 0.000 0.461 113 S N 1.848 117.417 115.700 -0.218 0.000 2.593 113 S HA 0.182 4.653 4.470 0.001 0.000 0.217 113 S C 0.714 175.162 174.600 -0.253 0.000 0.966 113 S CA -0.122 57.972 58.200 -0.177 0.000 0.914 113 S CB -0.357 62.766 63.200 -0.129 0.000 0.776 113 S HN 0.655 nan 8.310 nan 0.000 0.523 114 T N 3.122 117.392 114.554 -0.473 0.000 2.918 114 T HA 0.340 4.691 4.350 0.001 0.000 0.302 114 T C 0.256 174.758 174.700 -0.331 0.000 1.045 114 T CA 0.058 61.831 62.100 -0.545 0.000 1.114 114 T CB 0.991 69.239 68.868 -1.033 0.000 0.965 114 T HN 0.295 nan 8.240 nan 0.000 0.540 115 S N 1.249 116.869 115.700 -0.133 0.000 2.687 115 S HA 0.377 4.848 4.470 0.001 0.000 0.283 115 S C 0.354 175.076 174.600 0.204 0.000 1.170 115 S CA -0.838 57.390 58.200 0.046 0.000 1.008 115 S CB 1.058 64.281 63.200 0.039 0.000 1.026 115 S HN 0.748 nan 8.310 nan 0.000 0.541 116 T N 2.905 117.627 114.554 0.280 0.000 2.923 116 T HA 0.121 4.471 4.350 0.001 0.000 0.304 116 T C 0.014 174.880 174.700 0.276 0.000 1.044 116 T CA 0.687 62.990 62.100 0.339 0.000 1.141 116 T CB -0.185 68.815 68.868 0.220 0.000 1.023 116 T HN 0.511 nan 8.240 nan 0.000 0.533 117 K N 1.417 122.026 120.400 0.348 0.000 2.561 117 K HA 0.493 4.814 4.320 0.001 0.000 0.254 117 K C -0.122 176.602 176.600 0.207 0.000 0.942 117 K CA -0.713 55.717 56.287 0.237 0.000 0.818 117 K CB 1.413 34.018 32.500 0.174 0.000 1.306 117 K HN 0.728 nan 8.250 nan 0.000 0.435 118 G N 3.611 112.506 108.800 0.159 0.000 2.503 118 G HA2 0.356 4.317 3.960 0.001 0.000 0.257 118 G HA3 0.356 4.317 3.960 0.001 0.000 0.257 118 G C -2.357 172.546 174.900 0.005 0.000 1.214 118 G CA -1.005 44.144 45.100 0.082 0.000 0.839 118 G HN 0.453 nan 8.290 nan 0.000 0.559 119 P HA 0.213 nan 4.420 nan 0.000 0.274 119 P C -0.368 176.878 177.300 -0.091 0.000 1.237 119 P CA -0.317 62.769 63.100 -0.023 0.000 0.793 119 P CB 1.375 33.014 31.700 -0.103 0.000 0.977 120 S N 0.381 115.997 115.700 -0.140 0.000 2.508 120 S HA 0.393 4.864 4.470 0.001 0.000 0.284 120 S C -0.123 174.112 174.600 -0.609 0.000 1.192 120 S CA -0.597 57.380 58.200 -0.371 0.000 1.070 120 S CB 0.787 63.768 63.200 -0.366 0.000 1.004 120 S HN 0.213 nan 8.310 nan 0.000 0.493 121 V N 4.401 123.917 119.914 -0.664 0.000 2.384 121 V HA 0.542 4.663 4.120 0.001 0.000 0.287 121 V C -0.944 174.800 176.094 -0.583 0.000 1.020 121 V CA -0.514 61.486 62.300 -0.500 0.000 0.850 121 V CB 0.529 32.203 31.823 -0.248 0.000 0.987 121 V HN 0.778 nan 8.190 nan 0.000 0.436 122 F N 5.606 125.583 119.950 0.045 0.000 2.561 122 F HA 0.662 5.190 4.527 0.001 0.000 0.321 122 F C -2.175 173.665 175.800 0.066 0.000 1.065 122 F CA -2.664 55.365 58.000 0.049 0.000 0.934 122 F CB 2.267 41.295 39.000 0.047 0.000 1.215 122 F HN 0.286 nan 8.300 nan 0.000 0.471 123 P HA 0.287 nan 4.420 nan 0.000 0.278 123 P C -1.186 176.222 177.300 0.181 0.000 1.238 123 P CA -0.217 63.002 63.100 0.197 0.000 0.794 123 P CB 1.615 33.411 31.700 0.160 0.000 0.955 124 L N 2.071 123.398 121.223 0.174 0.000 2.345 124 L HA 0.634 4.974 4.340 0.001 0.000 0.274 124 L C 0.123 177.053 176.870 0.100 0.000 0.999 124 L CA -0.582 54.336 54.840 0.130 0.000 0.849 124 L CB 1.443 43.587 42.059 0.141 0.000 1.220 124 L HN 0.406 nan 8.230 nan 0.000 0.422 125 A N 4.920 127.783 122.820 0.072 0.000 2.365 125 A HA 0.928 5.248 4.320 0.001 0.000 0.318 125 A C -2.200 175.399 177.584 0.026 0.000 1.091 125 A CA -1.242 50.826 52.037 0.050 0.000 0.763 125 A CB 0.888 19.925 19.000 0.061 0.000 1.248 125 A HN 0.502 nan 8.150 nan 0.000 0.442 134 A N 1.217 124.032 122.820 -0.009 0.000 3.135 134 A HA 0.789 5.110 4.320 0.001 0.000 0.253 134 A C 0.869 178.443 177.584 -0.017 0.000 1.638 134 A CA 0.817 52.848 52.037 -0.010 0.000 1.295 134 A CB -0.921 18.075 19.000 -0.007 0.000 1.106 134 A HN 1.354 nan 8.150 nan 0.000 0.648 135 A N 0.381 123.187 122.820 -0.023 0.000 2.302 135 A HA 0.784 5.104 4.320 0.001 0.000 0.285 135 A C 0.468 178.025 177.584 -0.046 0.000 1.105 135 A CA 0.203 52.218 52.037 -0.037 0.000 0.816 135 A CB 0.625 19.602 19.000 -0.038 0.000 1.067 135 A HN 1.507 nan 8.150 nan 0.000 0.489 136 A N 0.178 122.955 122.820 -0.072 0.000 2.356 136 A HA 0.863 5.183 4.320 0.001 0.000 0.323 136 A C -0.076 177.433 177.584 -0.126 0.000 1.119 136 A CA -0.028 51.960 52.037 -0.082 0.000 0.790 136 A CB 1.336 20.287 19.000 -0.083 0.000 1.273 136 A HN 2.278 nan 8.150 nan 0.000 0.452 137 A N 1.021 123.774 122.820 -0.112 0.000 2.401 137 A HA 0.838 5.159 4.320 0.001 0.000 0.310 137 A C -0.608 176.893 177.584 -0.137 0.000 1.075 137 A CA -0.453 51.502 52.037 -0.135 0.000 0.746 137 A CB 0.896 19.856 19.000 -0.066 0.000 1.277 137 A HN 1.899 nan 8.150 nan 0.000 0.425 138 L N -0.890 120.215 121.223 -0.197 0.000 2.630 138 L HA 1.069 5.410 4.340 0.001 0.000 0.258 138 L C -0.104 176.711 176.870 -0.093 0.000 1.072 138 L CA -0.519 54.252 54.840 -0.116 0.000 0.885 138 L CB 1.501 43.483 42.059 -0.128 0.000 1.502 138 L HN 1.360 nan 8.230 nan 0.000 0.406 139 G N -0.859 108.018 108.800 0.128 0.000 2.428 139 G HA2 0.541 4.502 3.960 0.001 0.000 0.305 139 G HA3 0.541 4.502 3.960 0.001 0.000 0.305 139 G C -2.088 173.104 174.900 0.487 0.000 1.260 139 G CA -0.334 44.990 45.100 0.373 0.000 0.853 139 G HN 0.807 nan 8.290 nan 0.000 0.480 140 c N -0.664 118.211 118.600 0.458 0.000 2.698 140 c HA 0.731 5.302 4.570 0.001 0.000 0.309 140 c C -0.778 173.445 174.090 0.221 0.000 1.186 140 c CA -0.548 55.936 56.329 0.257 0.000 1.474 140 c CB 0.943 43.509 42.510 0.093 0.000 2.020 140 c HN 0.820 nan 8.230 nan 0.000 0.474 141 L N 3.952 125.289 121.223 0.191 0.000 2.294 141 L HA 0.667 5.008 4.340 0.001 0.000 0.283 141 L C -0.644 176.314 176.870 0.146 0.000 1.015 141 L CA 0.119 55.080 54.840 0.201 0.000 0.831 141 L CB 1.088 43.304 42.059 0.262 0.000 1.217 141 L HN 0.515 nan 8.230 nan 0.000 0.420 142 V N 5.631 125.629 119.914 0.140 0.000 2.304 142 V HA 0.362 4.482 4.120 0.001 0.000 0.262 142 V C 0.303 176.526 176.094 0.215 0.000 1.061 142 V CA -0.500 61.859 62.300 0.099 0.000 0.872 142 V CB 0.317 32.184 31.823 0.073 0.000 1.077 142 V HN 0.713 nan 8.190 nan 0.000 0.480 143 K N 3.011 123.502 120.400 0.153 0.000 2.164 143 K HA 0.397 4.718 4.320 0.001 0.000 0.258 143 K C -0.539 176.167 176.600 0.177 0.000 0.951 143 K CA -0.530 55.876 56.287 0.199 0.000 0.844 143 K CB 0.857 33.523 32.500 0.277 0.000 1.099 143 K HN 0.636 nan 8.250 nan 0.000 0.435 144 D N 2.141 122.615 120.400 0.123 0.000 2.760 144 D HA -0.216 4.425 4.640 0.001 0.000 0.244 144 D C -1.224 175.147 176.300 0.119 0.000 1.123 144 D CA 1.200 55.244 54.000 0.074 0.000 0.719 144 D CB -1.480 39.371 40.800 0.085 0.000 1.045 144 D HN 0.514 nan 8.370 nan 0.000 0.426 145 Y N -1.709 118.621 120.300 0.050 0.000 2.602 145 Y HA 0.821 5.372 4.550 0.001 0.000 0.342 145 Y C -0.960 175.066 175.900 0.210 0.000 1.029 145 Y CA -1.679 56.396 58.100 -0.042 0.000 1.080 145 Y CB 1.685 39.935 38.460 -0.350 0.000 1.284 145 Y HN -0.034 nan 8.280 nan 0.000 0.485 146 F N 2.886 122.980 119.950 0.241 0.000 2.672 146 F HA 0.610 5.137 4.527 0.001 0.000 0.311 146 F C -3.001 173.077 175.800 0.463 0.000 1.113 146 F CA -1.856 56.355 58.000 0.352 0.000 0.996 146 F CB 2.424 41.533 39.000 0.182 0.000 1.286 146 F HN 0.451 nan 8.300 nan 0.000 0.441 147 P HA 0.255 nan 4.420 nan 0.000 0.321 147 P C -0.992 176.264 177.300 -0.073 0.000 1.304 147 P CA -0.259 62.347 63.100 -0.823 0.000 0.759 147 P CB 1.194 32.340 31.700 -0.922 0.000 1.385 148 E N 0.181 120.190 120.200 -0.318 0.000 2.392 148 E HA 0.223 4.573 4.350 0.001 0.000 0.259 148 E C -1.708 174.835 176.600 -0.095 0.000 1.108 148 E CA -0.849 55.417 56.400 -0.222 0.000 0.916 148 E CB -0.224 29.218 29.700 -0.431 0.000 0.989 148 E HN 0.439 nan 8.360 nan 0.000 0.432 149 P HA 0.391 nan 4.420 nan 0.000 0.293 149 P C -1.121 176.167 177.300 -0.019 0.000 1.305 149 P CA -0.609 62.467 63.100 -0.040 0.000 0.874 149 P CB 1.668 33.332 31.700 -0.060 0.000 1.288 150 V N -0.461 119.395 119.914 -0.097 0.000 2.962 150 V HA 0.649 4.770 4.120 0.001 0.000 0.313 150 V C -0.763 175.262 176.094 -0.116 0.000 1.099 150 V CA -0.446 61.745 62.300 -0.181 0.000 0.971 150 V CB 2.157 33.657 31.823 -0.539 0.000 1.028 150 V HN 0.908 nan 8.190 nan 0.000 0.430 151 T N 2.575 117.065 114.554 -0.107 0.000 2.856 151 T HA 0.834 5.185 4.350 0.001 0.000 0.283 151 T C -0.952 173.693 174.700 -0.093 0.000 1.008 151 T CA -0.678 61.375 62.100 -0.077 0.000 0.997 151 T CB 1.569 70.397 68.868 -0.066 0.000 0.992 151 T HN 0.644 nan 8.240 nan 0.000 0.454 152 V N 2.636 122.508 119.914 -0.071 0.000 2.709 152 V HA 0.807 4.928 4.120 0.001 0.000 0.308 152 V C -0.090 175.949 176.094 -0.091 0.000 1.062 152 V CA -0.713 61.520 62.300 -0.112 0.000 0.901 152 V CB 1.938 33.715 31.823 -0.076 0.000 1.003 152 V HN 1.317 nan 8.190 nan 0.000 0.425 153 S N 2.520 118.111 115.700 -0.183 0.000 2.661 153 S HA 0.830 5.300 4.470 0.001 0.000 0.285 153 S C -1.795 172.622 174.600 -0.304 0.000 1.138 153 S CA -0.819 57.326 58.200 -0.091 0.000 0.855 153 S CB 1.937 65.113 63.200 -0.041 0.000 1.136 153 S HN 0.501 nan 8.310 nan 0.000 0.484 154 W N 0.756 122.067 121.300 0.018 0.000 2.666 154 W HA 0.552 5.212 4.660 0.001 0.000 0.334 154 W C -0.271 176.265 176.519 0.029 0.000 1.051 154 W CA -0.229 57.141 57.345 0.041 0.000 1.224 154 W CB 0.746 30.246 29.460 0.066 0.000 1.405 154 W HN 0.818 nan 8.180 nan 0.000 0.513 155 N N 1.910 120.722 118.700 0.187 0.000 2.686 155 N HA -0.240 4.501 4.740 0.001 0.000 0.261 155 N C 0.248 175.785 175.510 0.045 0.000 1.001 155 N CA 1.578 54.686 53.050 0.097 0.000 0.764 155 N CB -1.616 36.935 38.487 0.106 0.000 0.898 155 N HN 0.566 nan 8.380 nan 0.000 0.544 156 S N -2.706 112.996 115.700 0.003 0.000 3.402 156 S HA -0.187 4.283 4.470 0.001 0.000 0.329 156 S C 1.428 176.031 174.600 0.005 0.000 1.194 156 S CA 2.029 60.221 58.200 -0.012 0.000 0.951 156 S CB -1.497 61.695 63.200 -0.013 0.000 0.975 156 S HN 1.656 nan 8.310 nan 0.000 0.574 157 G N -0.727 108.092 108.800 0.032 0.000 2.201 157 G HA2 -0.031 3.930 3.960 0.001 0.000 0.212 157 G HA3 -0.031 3.930 3.960 0.001 0.000 0.212 157 G C 0.702 175.633 174.900 0.052 0.000 0.994 157 G CA 0.744 45.868 45.100 0.040 0.000 0.644 157 G HN 1.599 nan 8.290 nan 0.000 0.508 158 A N -0.481 122.373 122.820 0.057 0.000 2.123 158 A HA 0.624 4.945 4.320 0.001 0.000 0.214 158 A C 1.129 178.756 177.584 0.070 0.000 1.152 158 A CA 0.912 52.979 52.037 0.050 0.000 0.728 158 A CB 0.123 19.143 19.000 0.033 0.000 0.814 158 A HN 0.840 nan 8.150 nan 0.000 0.464 159 L N 1.243 122.539 121.223 0.123 0.000 2.265 159 L HA 0.332 4.672 4.340 0.001 0.000 0.289 159 L C 0.927 177.872 176.870 0.125 0.000 1.033 159 L CA 0.368 55.292 54.840 0.139 0.000 0.814 159 L CB 1.637 43.842 42.059 0.242 0.000 1.203 159 L HN 0.476 nan 8.230 nan 0.000 0.423 160 T N -1.969 112.617 114.554 0.053 0.000 3.105 160 T HA 0.052 4.402 4.350 0.001 0.000 0.257 160 T C 0.770 175.444 174.700 -0.042 0.000 0.949 160 T CA 0.280 62.392 62.100 0.021 0.000 0.959 160 T CB 0.113 68.993 68.868 0.020 0.000 1.205 160 T HN 0.528 nan 8.240 nan 0.000 0.496 161 S N 1.199 116.873 115.700 -0.043 0.000 2.531 161 S HA 0.494 4.965 4.470 0.001 0.000 0.279 161 S C 1.534 176.048 174.600 -0.143 0.000 1.305 161 S CA 0.311 58.464 58.200 -0.079 0.000 1.058 161 S CB 0.235 63.406 63.200 -0.048 0.000 0.899 161 S HN 1.658 nan 8.310 nan 0.000 0.493 162 G N 1.524 110.195 108.800 -0.215 0.000 2.159 162 G HA2 -0.224 3.737 3.960 0.001 0.000 0.256 162 G HA3 -0.224 3.737 3.960 0.001 0.000 0.256 162 G C 0.004 174.629 174.900 -0.458 0.000 0.977 162 G CA -0.006 44.907 45.100 -0.312 0.000 0.652 162 G HN 1.175 nan 8.290 nan 0.000 0.531 163 V N 0.723 120.390 119.914 -0.413 0.000 2.498 163 V HA 0.560 4.681 4.120 0.001 0.000 0.279 163 V C 0.239 176.076 176.094 -0.429 0.000 1.048 163 V CA -0.287 61.789 62.300 -0.374 0.000 0.967 163 V CB 1.275 33.010 31.823 -0.148 0.000 0.988 163 V HN 0.412 nan 8.190 nan 0.000 0.473 164 H N 1.617 120.599 119.070 -0.147 0.000 2.906 164 H HA 0.408 4.965 4.556 0.001 0.000 0.324 164 H C -0.465 174.693 175.328 -0.283 0.000 0.973 164 H CA -0.465 55.412 56.048 -0.285 0.000 1.321 164 H CB 1.560 31.066 29.762 -0.427 0.000 1.535 164 H HN 0.595 nan 8.280 nan 0.000 0.518 165 T N 4.794 119.290 114.554 -0.096 0.000 2.770 165 T HA 0.224 4.575 4.350 0.001 0.000 0.297 165 T C -0.198 174.424 174.700 -0.129 0.000 0.997 165 T CA -0.568 61.539 62.100 0.012 0.000 0.949 165 T CB -0.080 68.844 68.868 0.094 0.000 0.941 165 T HN 0.215 nan 8.240 nan 0.000 0.457 166 F N 4.848 124.873 119.950 0.126 0.000 2.406 166 F HA 0.369 4.896 4.527 0.001 0.000 0.327 166 F C -1.318 174.535 175.800 0.089 0.000 1.153 166 F CA -2.237 55.818 58.000 0.090 0.000 1.218 166 F CB 0.058 39.107 39.000 0.081 0.000 1.215 166 F HN 0.326 nan 8.300 nan 0.000 0.570 167 P HA 0.203 nan 4.420 nan 0.000 0.271 167 P C -0.949 176.473 177.300 0.203 0.000 1.216 167 P CA -0.350 62.853 63.100 0.172 0.000 0.776 167 P CB 0.789 32.569 31.700 0.134 0.000 0.881 168 A N 2.959 125.887 122.820 0.179 0.000 2.425 168 A HA 0.431 4.752 4.320 0.001 0.000 0.242 168 A C 0.428 178.141 177.584 0.214 0.000 1.077 168 A CA -0.328 51.833 52.037 0.206 0.000 0.781 168 A CB -0.052 19.060 19.000 0.185 0.000 1.020 168 A HN 0.483 nan 8.150 nan 0.000 0.494 169 V N 0.519 120.553 119.914 0.199 0.000 2.667 169 V HA 0.630 4.751 4.120 0.001 0.000 0.308 169 V C -0.043 176.135 176.094 0.140 0.000 1.048 169 V CA -0.976 61.415 62.300 0.153 0.000 0.928 169 V CB 1.471 33.342 31.823 0.079 0.000 1.004 169 V HN 0.820 nan 8.190 nan 0.000 0.444 170 L N 3.733 124.981 121.223 0.041 0.000 2.261 170 L HA 0.442 4.783 4.340 0.001 0.000 0.289 170 L C 0.394 177.178 176.870 -0.143 0.000 1.059 170 L CA -0.168 54.536 54.840 -0.226 0.000 0.816 170 L CB 1.161 43.068 42.059 -0.254 0.000 1.191 170 L HN 0.902 nan 8.230 nan 0.000 0.431 171 Q N 1.572 121.279 119.800 -0.155 0.000 2.382 171 Q HA 0.061 4.401 4.340 0.001 0.000 0.229 171 Q C 1.322 177.258 176.000 -0.106 0.000 1.006 171 Q CA 0.151 55.896 55.803 -0.096 0.000 0.916 171 Q CB 0.869 29.562 28.738 -0.076 0.000 1.235 171 Q HN 0.782 nan 8.270 nan 0.000 0.512 172 S N -0.456 115.200 115.700 -0.073 0.000 2.442 172 S HA -0.186 4.284 4.470 0.001 0.000 0.236 172 S C 1.794 176.343 174.600 -0.085 0.000 1.007 172 S CA 1.229 59.388 58.200 -0.070 0.000 0.965 172 S CB -0.378 62.793 63.200 -0.047 0.000 0.773 172 S HN 0.683 nan 8.310 nan 0.000 0.504 173 S N 0.828 116.473 115.700 -0.090 0.000 2.481 173 S HA 0.322 4.792 4.470 0.001 0.000 0.231 173 S C 1.720 176.230 174.600 -0.150 0.000 0.996 173 S CA 0.729 58.869 58.200 -0.099 0.000 0.942 173 S CB -0.862 62.291 63.200 -0.079 0.000 0.768 173 S HN 1.568 nan 8.310 nan 0.000 0.520 174 G N 0.251 108.937 108.800 -0.190 0.000 2.159 174 G HA2 -0.166 3.794 3.960 0.001 0.000 0.227 174 G HA3 -0.166 3.794 3.960 0.001 0.000 0.227 174 G C -0.196 174.495 174.900 -0.347 0.000 0.986 174 G CA 0.119 45.050 45.100 -0.281 0.000 0.651 174 G HN 0.524 nan 8.290 nan 0.000 0.523 175 L N -0.234 120.839 121.223 -0.250 0.000 2.330 175 L HA 0.725 5.065 4.340 0.001 0.000 0.271 175 L C 0.433 177.144 176.870 -0.264 0.000 1.013 175 L CA -1.583 53.156 54.840 -0.169 0.000 0.816 175 L CB 1.186 43.196 42.059 -0.082 0.000 1.287 175 L HN 0.075 nan 8.230 nan 0.000 0.435 176 Y N 0.205 120.311 120.300 -0.323 0.000 2.334 176 Y HA 0.505 5.056 4.550 0.001 0.000 0.325 176 Y C 0.549 176.153 175.900 -0.493 0.000 1.308 176 Y CA -0.024 57.780 58.100 -0.495 0.000 1.389 176 Y CB 1.741 39.688 38.460 -0.855 0.000 1.328 176 Y HN 0.472 nan 8.280 nan 0.000 0.532 177 S N 1.539 117.218 115.700 -0.036 0.000 2.535 177 S HA 0.729 5.200 4.470 0.001 0.000 0.272 177 S C -2.073 172.641 174.600 0.190 0.000 1.149 177 S CA -0.676 57.581 58.200 0.094 0.000 0.888 177 S CB 0.589 63.837 63.200 0.079 0.000 1.110 177 S HN 0.628 nan 8.310 nan 0.000 0.463 178 L N 1.664 123.047 121.223 0.265 0.000 2.469 178 L HA 0.998 5.339 4.340 0.001 0.000 0.256 178 L C -0.624 176.388 176.870 0.237 0.000 1.006 178 L CA -0.514 54.479 54.840 0.254 0.000 0.832 178 L CB 1.514 43.751 42.059 0.296 0.000 1.421 178 L HN 0.643 nan 8.230 nan 0.000 0.410 179 S N 0.250 116.108 115.700 0.263 0.000 2.607 179 S HA 0.895 5.366 4.470 0.001 0.000 0.303 179 S C -0.458 174.403 174.600 0.436 0.000 1.086 179 S CA -0.371 58.000 58.200 0.284 0.000 0.995 179 S CB 1.566 64.871 63.200 0.176 0.000 1.084 179 S HN 1.146 nan 8.310 nan 0.000 0.507 180 S N 0.894 116.846 115.700 0.421 0.000 2.672 180 S HA 0.675 5.146 4.470 0.001 0.000 0.291 180 S C -0.617 174.286 174.600 0.506 0.000 1.145 180 S CA -0.425 58.061 58.200 0.477 0.000 1.013 180 S CB 0.434 63.921 63.200 0.480 0.000 1.017 180 S HN 1.581 nan 8.310 nan 0.000 0.487 181 V N 2.368 122.484 119.914 0.337 0.000 3.126 181 V HA 1.017 5.138 4.120 0.001 0.000 0.314 181 V C -0.725 175.197 176.094 -0.287 0.000 1.138 181 V CA -0.714 61.638 62.300 0.086 0.000 1.034 181 V CB 1.587 33.513 31.823 0.171 0.000 1.075 181 V HN 0.813 nan 8.190 nan 0.000 0.442 182 V N 0.456 120.063 119.914 -0.511 0.000 2.851 182 V HA 0.691 4.812 4.120 0.001 0.000 0.307 182 V C -0.426 175.406 176.094 -0.437 0.000 1.129 182 V CA 0.246 62.181 62.300 -0.608 0.000 0.932 182 V CB 2.345 33.553 31.823 -1.025 0.000 1.024 182 V HN 1.223 nan 8.190 nan 0.000 0.426 183 T N 5.920 120.281 114.554 -0.322 0.000 2.824 183 T HA 0.761 5.112 4.350 0.001 0.000 0.280 183 T C -0.541 174.024 174.700 -0.225 0.000 0.995 183 T CA -0.119 61.844 62.100 -0.228 0.000 1.009 183 T CB 1.288 70.074 68.868 -0.136 0.000 0.955 183 T HN 1.239 nan 8.240 nan 0.000 0.452 184 V N 1.880 121.669 119.914 -0.207 0.000 3.159 184 V HA 0.739 4.860 4.120 0.001 0.000 0.308 184 V C -3.096 172.950 176.094 -0.082 0.000 1.190 184 V CA -3.272 58.943 62.300 -0.141 0.000 1.037 184 V CB 1.516 33.234 31.823 -0.175 0.000 1.060 184 V HN 0.491 nan 8.190 nan 0.000 0.437 185 P HA 0.131 nan 4.420 nan 0.000 0.264 185 P C 0.908 178.201 177.300 -0.012 0.000 1.193 185 P CA 0.426 63.517 63.100 -0.015 0.000 0.763 185 P CB 0.918 32.620 31.700 0.003 0.000 0.810 186 S N 2.221 117.911 115.700 -0.016 0.000 2.559 186 S HA -0.135 4.336 4.470 0.001 0.000 0.250 186 S C 1.498 176.103 174.600 0.008 0.000 0.977 186 S CA 1.656 59.849 58.200 -0.012 0.000 0.958 186 S CB -0.701 62.492 63.200 -0.011 0.000 0.751 186 S HN 0.573 nan 8.310 nan 0.000 0.534 187 S N -0.873 114.838 115.700 0.018 0.000 2.468 187 S HA 0.132 4.603 4.470 0.001 0.000 0.226 187 S C 1.845 176.479 174.600 0.056 0.000 1.051 187 S CA 0.531 58.749 58.200 0.030 0.000 0.943 187 S CB -0.511 62.703 63.200 0.023 0.000 0.810 187 S HN 0.387 nan 8.310 nan 0.000 0.509 188 S N 2.194 117.940 115.700 0.077 0.000 2.420 188 S HA 0.086 4.557 4.470 0.001 0.000 0.237 188 S C 1.009 175.733 174.600 0.208 0.000 1.023 188 S CA 0.565 58.850 58.200 0.142 0.000 0.991 188 S CB -0.816 62.511 63.200 0.212 0.000 0.792 188 S HN 0.453 nan 8.310 nan 0.000 0.488 193 T N 0.259 114.552 114.554 -0.436 0.000 2.925 193 T HA 0.797 5.148 4.350 0.001 0.000 0.285 193 T C -0.871 173.457 174.700 -0.620 0.000 1.021 193 T CA -0.339 61.533 62.100 -0.380 0.000 1.042 193 T CB 0.773 69.564 68.868 -0.129 0.000 1.037 193 T HN 0.426 nan 8.240 nan 0.000 0.481 194 Y N 0.533 120.912 120.300 0.131 0.000 2.326 194 Y HA 0.571 5.121 4.550 0.001 0.000 0.329 194 Y C 0.544 176.617 175.900 0.289 0.000 0.973 194 Y CA -0.877 57.372 58.100 0.248 0.000 1.162 194 Y CB 2.253 40.855 38.460 0.237 0.000 1.147 194 Y HN 0.908 nan 8.280 nan 0.000 0.456 195 T N 3.162 117.922 114.554 0.344 0.000 2.841 195 T HA 0.526 4.876 4.350 0.001 0.000 0.285 195 T C -0.562 174.015 174.700 -0.205 0.000 0.991 195 T CA -0.677 61.483 62.100 0.100 0.000 0.966 195 T CB -0.006 68.876 68.868 0.024 0.000 0.962 195 T HN 0.830 nan 8.240 nan 0.000 0.438 196 c N 4.406 122.642 118.600 -0.606 0.000 2.388 196 c HA 0.743 5.314 4.570 0.001 0.000 0.362 196 c C 0.069 173.834 174.090 -0.541 0.000 1.266 196 c CA -1.061 54.591 56.329 -1.129 0.000 2.028 196 c CB -1.190 40.500 42.510 -1.366 0.000 2.440 196 c HN 0.928 nan 8.230 nan 0.000 0.547 197 N N 1.844 120.272 118.700 -0.454 0.000 2.469 197 N HA 0.575 5.315 4.740 0.001 0.000 0.253 197 N C -0.974 174.392 175.510 -0.240 0.000 0.970 197 N CA -0.489 52.406 53.050 -0.258 0.000 0.940 197 N CB 1.657 40.038 38.487 -0.178 0.000 1.128 197 N HN 0.635 nan 8.380 nan 0.000 0.503 198 V N 2.028 121.823 119.914 -0.199 0.000 2.513 198 V HA 0.449 4.570 4.120 0.001 0.000 0.299 198 V C -0.225 175.790 176.094 -0.131 0.000 1.035 198 V CA -0.816 61.381 62.300 -0.173 0.000 0.889 198 V CB 1.490 33.208 31.823 -0.176 0.000 0.988 198 V HN 0.795 nan 8.190 nan 0.000 0.440 199 N N 1.741 120.370 118.700 -0.119 0.000 2.500 199 N HA 0.288 5.029 4.740 0.001 0.000 0.291 199 N C -1.263 174.206 175.510 -0.067 0.000 1.092 199 N CA -0.549 52.449 53.050 -0.086 0.000 0.890 199 N CB 1.099 39.536 38.487 -0.083 0.000 1.466 199 N HN 0.936 nan 8.380 nan 0.000 0.507 200 H N 4.770 123.739 119.070 -0.168 0.000 2.683 200 H HA 0.175 4.732 4.556 0.001 0.000 0.270 200 H C 0.385 175.649 175.328 -0.107 0.000 1.201 200 H CA -0.564 55.374 56.048 -0.183 0.000 1.277 200 H CB 0.763 30.398 29.762 -0.211 0.000 1.400 200 H HN 0.529 nan 8.280 nan 0.000 0.504 201 K N 3.522 123.754 120.400 -0.281 0.000 2.044 201 K HA -0.112 4.209 4.320 0.001 0.000 0.210 201 K C -0.901 175.509 176.600 -0.317 0.000 1.049 201 K CA 1.044 57.187 56.287 -0.241 0.000 0.927 201 K CB -1.197 31.199 32.500 -0.174 0.000 0.713 201 K HN 0.540 nan 8.250 nan 0.000 0.443 202 P HA -0.159 nan 4.420 nan 0.000 0.218 202 P C 1.154 178.315 177.300 -0.231 0.000 1.154 202 P CA 2.021 64.882 63.100 -0.398 0.000 0.872 202 P CB -0.022 31.366 31.700 -0.521 0.000 0.790 203 S N -3.497 112.065 115.700 -0.230 0.000 2.554 203 S HA 0.120 4.590 4.470 0.001 0.000 0.226 203 S C 0.298 174.909 174.600 0.019 0.000 0.980 203 S CA -0.439 57.783 58.200 0.037 0.000 0.939 203 S CB -0.904 62.454 63.200 0.263 0.000 0.832 203 S HN 0.054 nan 8.310 nan 0.000 0.486 204 N N 1.415 120.090 118.700 -0.042 0.000 2.708 204 N HA -0.113 4.628 4.740 0.001 0.000 0.255 204 N C -1.219 174.289 175.510 -0.002 0.000 1.046 204 N CA 1.194 54.226 53.050 -0.029 0.000 0.715 204 N CB -1.809 36.666 38.487 -0.019 0.000 0.895 204 N HN 0.500 nan 8.380 nan 0.000 0.545 205 T N 1.265 115.825 114.554 0.011 0.000 2.892 205 T HA 0.330 4.681 4.350 0.001 0.000 0.311 205 T C 0.271 174.961 174.700 -0.017 0.000 1.033 205 T CA -0.595 61.513 62.100 0.015 0.000 0.991 205 T CB 1.650 70.550 68.868 0.054 0.000 0.981 205 T HN 0.062 nan 8.240 nan 0.000 0.457 206 K N 2.085 122.465 120.400 -0.034 0.000 2.164 206 K HA 0.819 5.140 4.320 0.001 0.000 0.258 206 K C -1.006 175.557 176.600 -0.062 0.000 0.951 206 K CA -0.857 55.397 56.287 -0.054 0.000 0.844 206 K CB 2.212 34.681 32.500 -0.052 0.000 1.099 206 K HN 0.253 nan 8.250 nan 0.000 0.435 207 V N 2.246 122.110 119.914 -0.083 0.000 2.808 207 V HA 0.254 4.375 4.120 0.001 0.000 0.308 207 V C -1.376 174.653 176.094 -0.108 0.000 1.099 207 V CA -0.977 61.269 62.300 -0.089 0.000 0.920 207 V CB 2.324 34.083 31.823 -0.106 0.000 1.014 207 V HN 0.756 nan 8.190 nan 0.000 0.425 208 D N 3.393 123.737 120.400 -0.093 0.000 2.391 208 D HA 0.443 5.084 4.640 0.001 0.000 0.245 208 D C -0.653 175.594 176.300 -0.088 0.000 1.069 208 D CA -0.408 53.529 54.000 -0.106 0.000 0.831 208 D CB 2.632 43.385 40.800 -0.078 0.000 1.204 208 D HN 0.468 nan 8.370 nan 0.000 0.503 209 K N 2.237 122.572 120.400 -0.108 0.000 2.535 209 K HA 0.303 4.624 4.320 0.001 0.000 0.253 209 K C -0.567 176.022 176.600 -0.018 0.000 0.953 209 K CA -0.766 55.487 56.287 -0.057 0.000 0.863 209 K CB 1.799 34.265 32.500 -0.056 0.000 1.111 209 K HN 0.239 nan 8.250 nan 0.000 0.431 210 R N 3.264 123.780 120.500 0.028 0.000 2.340 210 R HA 0.297 4.637 4.340 0.001 0.000 0.300 210 R C -1.146 175.230 176.300 0.127 0.000 1.069 210 R CA -0.405 55.745 56.100 0.083 0.000 0.984 210 R CB 0.878 31.215 30.300 0.062 0.000 1.003 210 R HN 0.319 nan 8.270 nan 0.000 0.459 211 V N 5.287 125.327 119.914 0.211 0.000 2.448 211 V HA 0.359 4.480 4.120 0.001 0.000 0.295 211 V C -0.361 175.862 176.094 0.214 0.000 1.025 211 V CA -0.603 61.827 62.300 0.217 0.000 0.859 211 V CB 1.418 33.422 31.823 0.301 0.000 0.988 211 V HN 0.972 nan 8.190 nan 0.000 0.431 212 E N 4.529 124.821 120.200 0.154 0.000 2.433 212 E HA 0.560 4.911 4.350 0.001 0.000 0.273 212 E C -2.942 173.717 176.600 0.099 0.000 0.950 212 E CA -2.521 53.964 56.400 0.141 0.000 0.796 212 E CB 1.939 31.711 29.700 0.119 0.000 1.330 212 E HN 0.295 nan 8.360 nan 0.000 0.455 213 P HA -0.085 nan 4.420 nan 0.000 0.238 213 P C -0.019 177.309 177.300 0.047 0.000 1.729 213 P CA 0.113 63.246 63.100 0.055 0.000 1.055 213 P CB -0.210 31.519 31.700 0.048 0.000 1.980 214 K N -0.181 120.249 120.400 0.050 0.000 2.470 214 K HA -0.346 3.975 4.320 0.001 0.000 0.104 214 K C 0.499 177.120 176.600 0.035 0.000 1.194 214 K CA 1.874 58.187 56.287 0.042 0.000 0.725 214 K CB -2.322 30.199 32.500 0.036 0.000 0.445 214 K HN 0.199 nan 8.250 nan 0.000 1.067 215 S N -0.955 114.762 115.700 0.028 0.000 3.549 215 S HA -0.236 4.235 4.470 0.001 0.000 0.366 215 S C 0.684 175.298 174.600 0.024 0.000 1.012 215 S CA 1.162 59.375 58.200 0.023 0.000 1.141 215 S CB -2.377 60.836 63.200 0.021 0.000 0.910 215 S HN 1.188 nan 8.310 nan 0.000 0.471 216 C N 0.000 119.315 119.300 0.026 0.000 2.653 216 C HA 0.000 4.461 4.460 0.001 0.000 0.325 216 C CA 0.000 59.033 59.018 0.025 0.000 1.963 216 C CB 0.000 27.752 27.740 0.020 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568