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 1u8o_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 3.944 124.533 120.570 0.032 0.000 2.353 2 I HA 0.344 4.515 4.170 0.001 0.000 0.293 2 I C 0.295 176.462 176.117 0.082 0.000 0.992 2 I CA -0.356 60.983 61.300 0.065 0.000 1.268 2 I CB 1.887 39.849 38.000 -0.063 0.000 1.387 2 I HN 0.665 nan 8.210 nan 0.000 0.478 3 T N 4.268 118.899 114.554 0.128 0.000 2.909 3 T HA 0.795 5.146 4.350 0.001 0.000 0.299 3 T C -0.858 173.946 174.700 0.174 0.000 1.073 3 T CA -0.810 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 1.105 122.424 121.223 0.160 0.000 2.371 4 L HA 0.808 5.149 4.340 0.001 0.000 0.262 4 L C -0.457 176.489 176.870 0.127 0.000 1.006 4 L CA -0.773 54.169 54.840 0.170 0.000 0.818 4 L CB 2.433 44.573 42.059 0.135 0.000 1.354 4 L HN 0.883 nan 8.230 nan 0.000 0.415 5 K N 1.192 121.659 120.400 0.111 0.000 2.553 5 K HA 0.548 4.868 4.320 0.001 0.000 0.250 5 K C -1.436 175.229 176.600 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 4.670 4.350 0.001 0.000 0.275 6 E C -0.888 175.810 176.600 0.163 0.000 1.030 6 E CA -0.282 56.241 56.400 0.205 0.000 0.852 6 E CB 1.624 31.492 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 -0.067 174.573 174.600 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 65.352 63.200 0.066 0.000 1.105 7 S HN 0.806 nan 8.310 nan 0.000 0.472 8 G N 0.612 109.428 108.800 0.027 0.000 2.327 8 G HA2 0.491 4.452 3.960 0.001 0.000 0.291 8 G HA3 0.491 4.452 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 44.500 45.100 -0.014 0.000 0.857 8 G HN 0.771 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 -0.006 0.000 1.244 9 P CA -1.309 61.781 63.100 -0.017 0.000 0.784 9 P CB 1.680 33.366 31.700 -0.023 0.000 0.913 10 P HA 0.056 nan 4.420 nan 0.000 0.227 10 P C -0.015 177.319 177.300 0.057 0.000 1.161 10 P CA 0.764 63.883 63.100 0.032 0.000 0.788 10 P CB 0.462 32.178 31.700 0.027 0.000 0.822 11 L N -0.419 120.841 121.223 0.063 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 0.071 0.000 0.993 11 L CA -0.769 54.137 54.840 0.109 0.000 0.819 11 L CB 2.439 44.597 42.059 0.166 0.000 1.294 11 L HN -0.330 nan 8.230 nan 0.000 0.414 12 V N 2.310 122.264 119.914 0.067 0.000 2.971 12 V HA 0.501 4.622 4.120 0.001 0.000 0.309 12 V C -0.532 175.572 176.094 0.017 0.000 1.130 12 V CA -1.175 61.137 62.300 0.021 0.000 0.964 12 V CB 2.595 34.406 31.823 -0.020 0.000 1.029 12 V HN 0.598 nan 8.190 nan 0.000 0.427 13 K N 3.222 123.619 120.400 -0.005 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 -0.025 0.000 0.916 13 K CB 1.133 33.614 32.500 -0.032 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 0.987 64.066 63.100 -0.036 0.000 0.770 14 P CB 0.389 32.063 31.700 -0.043 0.000 0.836 15 T N -1.984 112.550 114.554 -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 -2.192 66.657 68.868 -0.031 0.000 2.373 15 T HN 0.540 nan 8.240 nan 0.000 1.071 16 Q N 1.321 121.098 119.800 -0.038 0.000 2.500 16 Q HA 0.534 4.874 4.340 0.001 0.000 0.215 16 Q C -0.028 175.940 176.000 -0.054 0.000 1.062 16 Q CA 0.138 55.916 55.803 -0.042 0.000 0.996 16 Q CB 0.510 29.226 28.738 -0.038 0.000 1.239 16 Q HN 0.450 nan 8.270 nan 0.000 0.578 17 T N 1.530 116.048 114.554 -0.059 0.000 2.795 17 T HA 0.433 4.784 4.350 0.001 0.000 0.282 17 T C -0.975 173.668 174.700 -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 69.366 68.868 -0.068 0.000 0.936 17 T HN 0.262 nan 8.240 nan 0.000 0.457 18 L N 3.786 124.930 121.223 -0.132 0.000 2.305 18 L HA 0.615 4.956 4.340 0.001 0.000 0.284 18 L C -0.406 176.338 176.870 -0.210 0.000 1.013 18 L CA 0.082 54.815 54.840 -0.178 0.000 0.819 18 L CB 1.475 43.389 42.059 -0.241 0.000 1.227 18 L HN 0.548 nan 8.230 nan 0.000 0.417 19 T N 6.619 121.062 114.554 -0.184 0.000 2.786 19 T HA 0.590 4.941 4.350 0.001 0.000 0.283 19 T C -0.452 174.131 174.700 -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 2.910 123.966 121.223 -0.278 0.000 2.346 20 L HA 0.606 4.947 4.340 0.001 0.000 0.276 20 L C 0.113 176.962 176.870 -0.035 0.000 1.006 20 L CA -0.825 53.868 54.840 -0.245 0.000 0.817 20 L CB 2.101 43.792 42.059 -0.613 0.000 1.272 20 L HN 0.542 nan 8.230 nan 0.000 0.421 21 T N 0.904 115.557 114.554 0.165 0.000 2.807 21 T HA 0.256 4.607 4.350 0.001 0.000 0.279 21 T C -0.845 174.087 174.700 0.388 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 3.979 122.812 118.600 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 56.051 56.329 0.198 0.000 1.559 22 c CB -1.144 41.357 42.510 -0.014 0.000 2.239 22 c HN 0.893 nan 8.230 nan 0.000 0.488 23 S N 5.678 121.427 115.700 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 -0.390 119.491 119.950 -0.115 0.000 2.640 24 F HA 0.934 5.461 4.527 0.001 0.000 0.324 24 F C -0.195 175.457 175.800 -0.247 0.000 1.077 24 F CA -1.132 56.773 58.000 -0.159 0.000 0.965 24 F CB 1.094 39.972 39.000 -0.204 0.000 1.351 24 F HN 0.542 nan 8.300 nan 0.000 0.487 25 S N -1.389 114.347 115.700 0.061 0.000 2.607 25 S HA 0.719 5.190 4.470 0.001 0.000 0.273 25 S C 0.021 174.647 174.600 0.043 0.000 1.148 25 S CA -0.420 57.766 58.200 -0.025 0.000 0.833 25 S CB 1.130 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 0.052 108.875 108.800 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 0.472 45.636 45.100 0.108 0.000 0.635 26 G HN 2.005 nan 8.290 nan 0.000 0.520 27 F N -1.032 118.971 119.950 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 -0.851 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 0.816 116.713 115.700 0.327 0.000 2.536 28 S HA 0.562 5.033 4.470 0.001 0.000 0.298 28 S C -0.444 174.375 174.600 0.364 0.000 1.083 28 S CA -0.530 57.822 58.200 0.253 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 4.238 125.667 121.223 0.344 0.000 2.660 29 L HA 0.277 4.617 4.340 0.001 0.000 0.238 29 L C 1.649 178.633 176.870 0.191 0.000 1.161 29 L CA 0.900 55.909 54.840 0.281 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 -3.936 111.873 115.700 0.181 0.000 2.559 30 S HA 0.194 4.665 4.470 0.001 0.000 0.226 30 S C 0.429 175.121 174.600 0.154 0.000 1.000 30 S CA -0.656 57.629 58.200 0.142 0.000 0.948 30 S CB 0.115 63.386 63.200 0.118 0.000 0.870 30 S HN 0.226 nan 8.310 nan 0.000 0.497 31 D N 2.110 122.617 120.400 0.179 0.000 2.362 31 D HA 0.209 4.850 4.640 0.001 0.000 0.242 31 D C -0.314 176.086 176.300 0.165 0.000 1.132 31 D CA -0.407 53.705 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 0.275 nan 8.370 nan 0.000 0.429 32 F N 1.175 121.165 119.950 0.066 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 0.667 58.694 58.000 0.045 0.000 1.233 32 F CB -0.005 39.014 39.000 0.031 0.000 1.067 32 F HN 0.557 nan 8.300 nan 0.000 0.564 33 G N 3.978 112.225 108.800 -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 0.298 175.044 174.900 -0.257 0.000 0.986 33 G CA 0.359 45.037 45.100 -0.704 0.000 0.677 33 G HN 0.750 nan 8.290 nan 0.000 0.532 34 V N -0.267 119.546 119.914 -0.169 0.000 3.376 34 V HA 0.663 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 -0.203 0.000 1.126 34 V CB 1.363 33.103 31.823 -0.138 0.000 1.085 34 V HN 1.360 nan 8.190 nan 0.000 0.480 35 G N -0.011 108.517 108.800 -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 -2.480 172.127 174.900 -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 -0.431 120.669 121.300 -0.333 0.000 2.785 36 W HA 0.762 5.423 4.660 0.001 0.000 0.333 36 W C -0.705 175.671 176.519 -0.238 0.000 1.062 36 W CA -0.596 56.627 57.345 -0.205 0.000 1.233 36 W CB 2.364 31.745 29.460 -0.132 0.000 1.413 36 W HN 0.389 nan 8.180 nan 0.000 0.489 37 I N 3.502 124.204 120.570 0.219 0.000 2.769 37 I HA 0.512 4.682 4.170 0.001 0.000 0.298 37 I C -0.208 176.107 176.117 0.330 0.000 1.128 37 I CA -1.122 60.321 61.300 0.239 0.000 1.031 37 I CB 1.941 40.128 38.000 0.312 0.000 1.235 37 I HN 0.370 nan 8.210 nan 0.000 0.423 38 R N 4.024 124.619 120.500 0.158 0.000 2.888 38 R HA 0.772 5.113 4.340 0.001 0.000 0.266 38 R C -1.382 174.944 176.300 0.043 0.000 1.020 38 R CA -0.811 55.218 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 0.682 nan 8.270 nan 0.000 0.481 39 Q N 1.838 121.611 119.800 -0.045 0.000 2.483 39 Q HA 0.377 4.717 4.340 0.001 0.000 0.245 39 Q C -2.606 173.394 176.000 -0.001 0.000 0.902 39 Q CA -1.945 53.905 55.803 0.079 0.000 0.767 39 Q CB 2.331 31.242 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 0.044 0.000 1.209 40 P CA -0.977 62.131 63.100 0.013 0.000 0.776 40 P CB -0.107 31.606 31.700 0.023 0.000 0.876 41 P HA -0.070 nan 4.420 nan 0.000 0.262 41 P C 0.987 178.326 177.300 0.065 0.000 1.182 41 P CA 1.181 64.323 63.100 0.069 0.000 0.761 41 P CB -0.076 31.676 31.700 0.086 0.000 0.795 42 G N 2.188 111.027 108.800 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 0.051 0.000 0.975 42 G CA 0.356 45.490 45.100 0.057 0.000 0.644 42 G HN 0.583 nan 8.290 nan 0.000 0.537 43 K N 0.154 120.587 120.400 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 -0.182 56.135 56.287 0.051 0.000 0.972 43 K CB 1.134 33.664 32.500 0.049 0.000 1.286 43 K HN 0.402 nan 8.250 nan 0.000 0.500 44 A N 0.756 123.611 122.820 0.057 0.000 2.296 44 A HA 0.359 4.680 4.320 0.001 0.000 0.264 44 A C 0.001 177.640 177.584 0.092 0.000 1.097 44 A CA -0.467 51.608 52.037 0.063 0.000 0.811 44 A CB -0.013 19.021 19.000 0.056 0.000 1.072 44 A HN 0.545 nan 8.150 nan 0.000 0.495 45 L N 0.477 121.763 121.223 0.106 0.000 2.417 45 L HA 0.340 4.680 4.340 0.001 0.000 0.268 45 L C 0.621 177.596 176.870 0.175 0.000 1.158 45 L CA 0.177 55.117 54.840 0.166 0.000 0.819 45 L CB 0.608 42.776 42.059 0.182 0.000 1.112 45 L HN 0.848 nan 8.230 nan 0.000 0.458 46 E N 2.224 122.543 120.200 0.198 0.000 2.241 46 E HA 0.132 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 55.724 56.400 0.201 0.000 0.769 46 E CB 1.181 30.959 29.700 0.130 0.000 1.185 46 E HN 0.473 nan 8.360 nan 0.000 0.415 47 W N 6.251 127.617 121.300 0.110 0.000 2.216 47 W HA 0.192 4.852 4.660 0.001 0.000 0.326 47 W C -0.272 176.319 176.519 0.120 0.000 1.319 47 W CA 0.018 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 4.301 125.196 121.223 -0.548 0.000 2.515 48 L HA 0.570 4.911 4.340 0.001 0.000 0.202 48 L C 0.809 177.182 176.870 -0.830 0.000 1.056 48 L CA 0.322 54.902 54.840 -0.435 0.000 0.847 48 L CB -0.550 41.430 42.059 -0.132 0.000 1.131 48 L HN 0.512 nan 8.230 nan 0.000 0.484 49 A N -0.257 121.785 122.820 -1.296 0.000 2.522 49 A HA 0.673 4.994 4.320 0.001 0.000 0.291 49 A C -1.969 175.221 177.584 -0.656 0.000 1.039 49 A CA -0.332 51.118 52.037 -0.978 0.000 0.643 49 A CB 1.468 20.259 19.000 -0.350 0.000 1.310 49 A HN 0.017 nan 8.150 nan 0.000 0.436 50 I N -0.037 120.331 120.570 -0.337 0.000 2.918 50 I HA 0.769 4.939 4.170 0.001 0.000 0.301 50 I C -1.932 174.002 176.117 -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 -1.629 174.228 176.117 -0.434 0.000 1.100 51 I CA -0.399 60.734 61.300 -0.279 0.000 1.043 51 I CB 1.802 39.745 38.000 -0.095 0.000 1.239 51 I HN 0.550 nan 8.210 nan 0.000 0.420 52 Y N 3.552 123.812 120.300 -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 -0.112 57.935 58.100 -0.089 0.000 1.192 52 Y CB 1.674 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 -0.619 115.149 115.700 0.114 0.000 2.419 53 S HA -0.206 4.265 4.470 0.001 0.000 0.233 53 S C 1.022 175.673 174.600 0.085 0.000 1.016 53 S CA 1.590 59.844 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 0.826 nan 8.310 nan 0.000 0.492 54 D N 0.320 120.762 120.400 0.071 0.000 2.336 54 D HA 0.065 4.706 4.640 0.001 0.000 0.229 54 D C 0.392 176.732 176.300 0.067 0.000 1.061 54 D CA 0.634 54.667 54.000 0.054 0.000 0.875 54 D CB -0.823 39.985 40.800 0.014 0.000 0.904 54 D HN 0.409 nan 8.370 nan 0.000 0.525 55 D N -0.767 119.690 120.400 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 0.993 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 0.485 120.961 120.400 0.126 0.000 2.382 56 D HA 0.396 5.037 4.640 0.001 0.000 0.245 56 D C -0.259 176.145 176.300 0.173 0.000 1.120 56 D CA 0.362 54.433 54.000 0.119 0.000 0.890 56 D CB 0.637 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 2.568 123.016 120.400 0.080 0.000 2.375 57 K HA 0.634 4.955 4.320 0.001 0.000 0.249 57 K C -0.553 175.977 176.600 -0.116 0.000 0.942 57 K CA -1.025 55.219 56.287 -0.071 0.000 0.806 57 K CB 1.988 34.400 32.500 -0.147 0.000 1.227 57 K HN 0.257 nan 8.250 nan 0.000 0.430 58 R N 1.820 122.170 120.500 -0.250 0.000 2.698 58 R HA 0.439 4.779 4.340 0.001 0.000 0.275 58 R C -1.394 174.774 176.300 -0.221 0.000 1.001 58 R CA -0.848 55.222 56.100 -0.051 0.000 0.896 58 R CB 1.274 31.724 30.300 0.250 0.000 1.218 58 R HN 0.611 nan 8.270 nan 0.000 0.462 59 Y N -0.835 119.601 120.300 0.227 0.000 2.545 59 Y HA 0.312 4.862 4.550 0.001 0.000 0.348 59 Y C 0.706 176.776 175.900 0.285 0.000 1.002 59 Y CA -0.851 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 2.707 118.640 115.700 0.388 0.000 2.546 60 S HA 0.048 4.519 4.470 0.001 0.000 0.290 60 S C -1.886 172.878 174.600 0.273 0.000 1.290 60 S CA -0.782 57.663 58.200 0.409 0.000 1.069 60 S CB 0.622 63.979 63.200 0.261 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 1.678 179.040 177.300 0.103 0.000 1.150 61 P CA 0.989 64.178 63.100 0.148 0.000 0.832 61 P CB -0.015 31.758 31.700 0.123 0.000 0.787 62 S N -1.204 114.560 115.700 0.107 0.000 2.442 62 S HA -0.068 4.402 4.470 0.001 0.000 0.236 62 S C 1.364 175.998 174.600 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 62.678 63.200 0.083 0.000 0.773 62 S HN -0.097 nan 8.310 nan 0.000 0.504 63 L N 1.564 122.826 121.223 0.064 0.000 2.966 63 L HA 0.316 4.657 4.340 0.001 0.000 0.262 63 L C 1.774 178.629 176.870 -0.025 0.000 1.165 63 L CA 0.228 55.084 54.840 0.026 0.000 0.978 63 L CB -1.683 40.400 42.059 0.040 0.000 1.337 63 L HN 0.461 nan 8.230 nan 0.000 0.563 64 N N 1.167 119.860 118.700 -0.011 0.000 2.049 64 N HA -0.296 4.444 4.740 0.001 0.000 0.198 64 N C 1.580 176.964 175.510 -0.210 0.000 1.030 64 N CA 2.785 55.769 53.050 -0.110 0.000 0.870 64 N CB 0.345 38.818 38.487 -0.023 0.000 1.045 64 N HN 0.456 nan 8.380 nan 0.000 0.434 65 T N -1.831 112.652 114.554 -0.118 0.000 2.929 65 T HA -0.048 4.303 4.350 0.001 0.000 0.271 65 T C 1.694 176.317 174.700 -0.130 0.000 1.085 65 T CA 0.912 62.941 62.100 -0.117 0.000 1.125 65 T CB -0.213 68.615 68.868 -0.066 0.000 0.874 65 T HN 0.322 nan 8.240 nan 0.000 0.494 66 R N -0.021 120.406 120.500 -0.122 0.000 2.334 66 R HA 0.446 4.787 4.340 0.001 0.000 0.212 66 R C 0.013 176.228 176.300 -0.142 0.000 0.897 66 R CA -0.089 55.945 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 0.583 121.680 121.223 -0.210 0.000 2.325 67 L HA 0.462 4.803 4.340 0.001 0.000 0.278 67 L C -0.353 176.343 176.870 -0.290 0.000 1.023 67 L CA -0.555 54.165 54.840 -0.200 0.000 0.811 67 L CB 2.179 44.194 42.059 -0.073 0.000 1.249 67 L HN -0.121 nan 8.230 nan 0.000 0.431 68 T N 3.501 118.016 114.554 -0.066 0.000 2.879 68 T HA 0.538 4.889 4.350 0.001 0.000 0.290 68 T C -0.732 174.081 174.700 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 -0.577 175.617 176.117 0.127 0.000 1.011 69 I CA -0.164 61.231 61.300 0.159 0.000 1.107 69 I CB 1.964 40.011 38.000 0.077 0.000 1.285 69 I HN 0.644 nan 8.210 nan 0.000 0.436 70 T N 5.868 120.491 114.554 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 1.464 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 1.430 121.891 120.400 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 2.109 122.561 120.400 0.086 0.000 2.375 72 D HA 0.139 4.779 4.640 0.001 0.000 0.259 72 D C 0.026 176.344 176.300 0.029 0.000 1.235 72 D CA -0.360 53.666 54.000 0.042 0.000 0.924 72 D CB 1.508 42.315 40.800 0.012 0.000 1.143 72 D HN 0.632 nan 8.370 nan 0.000 0.529 73 T N 0.708 115.296 114.554 0.057 0.000 2.699 73 T HA -0.133 4.217 4.350 0.001 0.000 0.268 73 T C 1.816 176.522 174.700 0.010 0.000 1.036 73 T CA 1.274 63.415 62.100 0.069 0.000 1.147 73 T CB 0.139 69.055 68.868 0.081 0.000 0.862 73 T HN 0.251 nan 8.240 nan 0.000 0.446 74 S N 0.796 116.492 115.700 -0.006 0.000 2.453 74 S HA 0.047 4.518 4.470 0.001 0.000 0.231 74 S C 1.742 176.298 174.600 -0.073 0.000 1.005 74 S CA 0.665 58.848 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 0.872 121.213 120.400 -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 -0.116 56.082 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 -0.208 4.532 4.740 0.001 0.000 0.253 76 N C -1.224 173.562 175.510 -1.205 0.000 1.024 76 N CA 0.508 52.970 53.050 -0.980 0.000 0.726 76 N CB -0.651 37.194 38.487 -1.070 0.000 0.908 76 N HN 0.308 nan 8.380 nan 0.000 0.542 77 Q N -0.501 119.028 119.800 -0.452 0.000 2.421 77 Q HA 0.750 5.091 4.340 0.001 0.000 0.280 77 Q C -1.118 174.983 176.000 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 1.580 121.658 119.914 0.273 0.000 2.638 78 V HA 0.494 4.615 4.120 0.001 0.000 0.306 78 V C -0.838 175.472 176.094 0.360 0.000 1.052 78 V CA -0.684 61.799 62.300 0.304 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 5.611 125.690 119.914 0.273 0.000 2.555 79 V HA 0.584 4.705 4.120 0.001 0.000 0.302 79 V C -0.679 175.474 176.094 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 33.766 31.823 0.083 0.000 0.991 79 V HN 0.665 nan 8.190 nan 0.000 0.434 80 L N 5.801 126.927 121.223 -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 1.822 43.174 42.059 -1.179 0.000 1.243 80 L HN 0.451 nan 8.230 nan 0.000 0.412 81 V N 5.358 125.146 119.914 -0.210 0.000 2.667 81 V HA 0.926 5.047 4.120 0.001 0.000 0.308 81 V C -0.474 175.514 176.094 -0.177 0.000 1.048 81 V CA -0.186 62.006 62.300 -0.180 0.000 0.928 81 V CB 1.893 33.652 31.823 -0.106 0.000 1.004 81 V HN 0.790 nan 8.190 nan 0.000 0.444 82 V N 0.808 120.697 119.914 -0.041 0.000 3.216 82 V HA 0.871 4.992 4.120 0.001 0.000 0.273 82 V C -0.791 175.292 176.094 -0.019 0.000 1.664 82 V CA -0.111 62.172 62.300 -0.028 0.000 1.021 82 V CB 1.437 33.238 31.823 -0.036 0.000 1.250 82 V HN 1.291 nan 8.190 nan 0.000 0.463 83 S N 1.030 116.726 115.700 -0.006 0.000 2.704 83 S HA 0.855 5.325 4.470 0.001 0.000 0.296 83 S C -2.393 172.209 174.600 0.003 0.000 1.138 83 S CA -1.086 57.109 58.200 -0.008 0.000 0.875 83 S CB 1.925 65.121 63.200 -0.007 0.000 1.151 83 S HN 0.619 nan 8.310 nan 0.000 0.500 84 P HA -0.116 nan 4.420 nan 0.000 0.216 84 P C 1.668 178.979 177.300 0.019 0.000 1.150 84 P CA 1.756 64.854 63.100 -0.003 0.000 0.843 84 P CB -0.393 31.290 31.700 -0.029 0.000 0.787 85 V N -3.278 116.648 119.914 0.019 0.000 3.026 85 V HA -0.138 3.983 4.120 0.001 0.000 0.265 85 V C 1.254 177.380 176.094 0.054 0.000 1.121 85 V CA 1.812 64.131 62.300 0.031 0.000 1.142 85 V CB -1.393 30.445 31.823 0.025 0.000 0.730 85 V HN 0.055 nan 8.190 nan 0.000 0.503 86 D N 1.277 121.720 120.400 0.071 0.000 2.349 86 D HA 0.035 4.675 4.640 0.001 0.000 0.224 86 D C 1.312 177.722 176.300 0.184 0.000 1.029 86 D CA 1.052 55.131 54.000 0.131 0.000 0.879 86 D CB 0.164 41.038 40.800 0.122 0.000 0.906 86 D HN 0.699 nan 8.370 nan 0.000 0.528 87 T N -0.513 114.116 114.554 0.124 0.000 2.834 87 T HA 0.484 4.835 4.350 0.001 0.000 0.298 87 T C -0.101 174.669 174.700 0.117 0.000 0.966 87 T CA -0.357 61.832 62.100 0.148 0.000 1.141 87 T CB 1.158 70.097 68.868 0.119 0.000 0.905 87 T HN 0.086 nan 8.240 nan 0.000 0.535 88 A N 3.357 126.260 122.820 0.138 0.000 2.544 88 A HA 0.613 4.934 4.320 0.001 0.000 0.291 88 A C -0.209 177.351 177.584 -0.040 0.000 1.055 88 A CA -1.030 50.985 52.037 -0.037 0.000 0.651 88 A CB 0.748 19.566 19.000 -0.304 0.000 1.296 88 A HN 0.784 nan 8.150 nan 0.000 0.431 89 T N 1.382 115.840 114.554 -0.160 0.000 2.771 89 T HA 0.560 4.910 4.350 0.001 0.000 0.291 89 T C -1.286 173.128 174.700 -0.476 0.000 0.954 89 T CA 0.619 62.573 62.100 -0.243 0.000 1.045 89 T CB -0.135 68.534 68.868 -0.331 0.000 0.917 89 T HN 0.318 nan 8.240 nan 0.000 0.484 90 Y N 2.857 123.001 120.300 -0.260 0.000 2.331 90 Y HA 0.539 5.090 4.550 0.001 0.000 0.338 90 Y C -0.287 175.589 175.900 -0.040 0.000 0.992 90 Y CA -1.126 56.951 58.100 -0.039 0.000 1.121 90 Y CB 0.718 39.230 38.460 0.087 0.000 1.184 90 Y HN 0.538 nan 8.280 nan 0.000 0.469 91 F N 2.333 122.524 119.950 0.402 0.000 2.508 91 F HA 0.617 5.145 4.527 0.001 0.000 0.325 91 F C 0.065 175.834 175.800 -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 40.346 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 -0.234 173.533 174.090 -0.537 0.000 1.183 92 c CA -0.738 55.080 56.329 -0.852 0.000 2.023 92 c CB 0.639 42.329 42.510 -1.366 0.000 2.361 92 c HN 1.147 nan 8.230 nan 0.000 0.521 93 A N 0.576 123.005 122.820 -0.651 0.000 2.594 93 A HA 0.665 4.985 4.320 0.001 0.000 0.295 93 A C -1.132 176.153 177.584 -0.499 0.000 1.071 93 A CA -0.344 51.292 52.037 -0.668 0.000 0.685 93 A CB 0.851 19.017 19.000 -1.391 0.000 1.285 93 A HN 1.173 nan 8.150 nan 0.000 0.405 94 H N 1.518 120.285 119.070 -0.505 0.000 2.525 94 H HA 0.558 5.114 4.556 0.001 0.000 0.339 94 H C -0.479 174.578 175.328 -0.450 0.000 1.109 94 H CA -0.022 55.691 56.048 -0.559 0.000 1.352 94 H CB 0.801 30.193 29.762 -0.617 0.000 1.461 94 H HN 0.714 nan 8.280 nan 0.000 0.533 95 R N 4.644 124.533 120.500 -1.020 0.000 2.476 95 R HA 0.269 4.610 4.340 0.001 0.000 0.305 95 R C -0.587 175.165 176.300 -0.912 0.000 0.965 95 R CA -0.816 54.867 56.100 -0.696 0.000 0.867 95 R CB 1.169 31.207 30.300 -0.436 0.000 1.176 95 R HN 0.706 nan 8.270 nan 0.000 0.447 96 R N 1.157 121.350 120.500 -0.512 0.000 2.694 96 R HA 0.212 4.553 4.340 0.001 0.000 0.268 96 R C 0.299 176.477 176.300 -0.204 0.000 1.061 96 R CA 0.713 56.650 56.100 -0.273 0.000 1.133 96 R CB 0.885 31.153 30.300 -0.053 0.000 1.020 96 R HN 0.777 nan 8.270 nan 0.000 0.475 97 G N 2.217 110.936 108.800 -0.135 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 0.153 nan 4.420 nan 0.000 0.267 98 P C 0.699 178.089 177.300 0.150 0.000 1.200 98 P CA 0.055 63.219 63.100 0.106 0.000 0.772 98 P CB 0.564 32.369 31.700 0.174 0.000 0.855 99 T N 1.699 116.308 114.554 0.093 0.000 3.427 99 T HA 0.046 4.397 4.350 0.001 0.000 0.256 99 T C 0.620 175.366 174.700 0.078 0.000 1.172 99 T CA 0.634 62.782 62.100 0.080 0.000 1.018 99 T CB -0.688 68.208 68.868 0.048 0.000 0.981 99 T HN 0.199 nan 8.240 nan 0.000 0.555 100 M N 2.822 122.468 119.600 0.076 0.000 2.094 100 M HA 0.183 4.664 4.480 0.001 0.000 0.348 100 M C 0.927 177.325 176.300 0.164 0.000 1.267 100 M CA -0.945 54.337 55.300 -0.031 0.000 1.125 100 M CB 0.856 33.335 32.600 -0.201 0.000 1.527 100 M HN 0.145 nan 8.290 nan 0.000 0.447 101 D N 2.250 122.705 120.400 0.092 0.000 2.249 101 D HA 0.019 4.660 4.640 0.001 0.000 0.205 101 D C 0.138 176.567 176.300 0.215 0.000 0.962 101 D CA 0.595 54.691 54.000 0.159 0.000 0.860 101 D CB 0.383 41.246 40.800 0.104 0.000 0.955 101 D HN 0.314 nan 8.370 nan 0.000 0.505 102 V N 0.094 120.121 119.914 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 61.359 62.300 0.205 0.000 0.894 102 V CB 1.798 33.651 31.823 0.051 0.000 1.004 102 V HN 0.017 nan 8.190 nan 0.000 0.424 103 W N 1.527 122.809 121.300 -0.029 0.000 2.706 103 W HA 0.785 5.446 4.660 0.001 0.000 0.346 103 W C 0.664 177.204 176.519 0.035 0.000 1.071 103 W CA -0.533 56.796 57.345 -0.026 0.000 1.206 103 W CB 1.694 31.090 29.460 -0.106 0.000 1.413 103 W HN 0.794 nan 8.180 nan 0.000 0.542 104 G N 0.275 109.256 108.800 0.301 0.000 2.528 104 G HA2 0.275 4.236 3.960 0.001 0.000 0.289 104 G HA3 0.275 4.236 3.960 0.001 0.000 0.289 104 G C 0.589 175.717 174.900 0.380 0.000 1.192 104 G CA -0.471 44.785 45.100 0.260 0.000 0.921 104 G HN 0.645 nan 8.290 nan 0.000 0.512 105 Q N -0.284 119.686 119.800 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 0.780 56.759 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 1.539 nan 8.270 nan 0.000 0.436 106 G N 1.040 110.029 108.800 0.314 0.000 2.784 106 G HA2 -0.083 3.878 3.960 0.001 0.000 0.686 106 G HA3 -0.083 3.878 3.960 0.001 0.000 0.686 106 G C -1.394 173.492 174.900 -0.024 0.000 1.156 106 G CA -0.324 44.756 45.100 -0.033 0.000 0.757 106 G HN 0.404 nan 8.290 nan 0.000 0.642 107 I N 1.371 121.923 120.570 -0.030 0.000 2.436 107 I HA 0.614 4.784 4.170 0.001 0.000 0.289 107 I C 0.351 176.497 176.117 0.048 0.000 1.010 107 I CA -0.765 60.563 61.300 0.046 0.000 1.098 107 I CB 1.731 39.796 38.000 0.107 0.000 1.266 107 I HN 0.602 nan 8.210 nan 0.000 0.434 108 T N 6.768 121.345 114.554 0.039 0.000 2.761 108 T HA 0.359 4.710 4.350 0.001 0.000 0.296 108 T C -0.302 174.456 174.700 0.098 0.000 0.934 108 T CA -0.251 61.886 62.100 0.061 0.000 1.091 108 T CB 0.839 69.732 68.868 0.041 0.000 0.896 108 T HN 0.301 nan 8.240 nan 0.000 0.515 109 V N 4.143 124.152 119.914 0.159 0.000 2.487 109 V HA 0.454 4.574 4.120 0.001 0.000 0.298 109 V C 0.216 176.404 176.094 0.157 0.000 1.028 109 V CA -0.838 61.541 62.300 0.133 0.000 0.860 109 V CB 2.081 33.953 31.823 0.081 0.000 0.991 109 V HN 0.911 nan 8.190 nan 0.000 0.427 110 T N 6.102 120.742 114.554 0.143 0.000 2.779 110 T HA 0.631 4.982 4.350 0.001 0.000 0.280 110 T C -0.248 174.545 174.700 0.155 0.000 0.987 110 T CA -0.164 62.045 62.100 0.182 0.000 0.966 110 T CB 0.997 70.021 68.868 0.259 0.000 0.933 110 T HN 0.405 nan 8.240 nan 0.000 0.442 111 I N 3.055 123.694 120.570 0.114 0.000 2.328 111 I HA 0.538 4.709 4.170 0.001 0.000 0.287 111 I C 0.164 176.294 176.117 0.022 0.000 1.012 111 I CA -0.342 60.994 61.300 0.061 0.000 1.195 111 I CB 1.199 39.221 38.000 0.036 0.000 1.350 111 I HN 0.533 nan 8.210 nan 0.000 0.464 112 S N 3.036 118.732 115.700 -0.007 0.000 2.537 112 S HA 0.262 4.733 4.470 0.001 0.000 0.271 112 S C 0.457 174.943 174.600 -0.190 0.000 1.148 112 S CA -0.515 57.598 58.200 -0.144 0.000 0.868 112 S CB 1.717 64.755 63.200 -0.271 0.000 1.115 112 S HN 0.633 nan 8.310 nan 0.000 0.461 113 S N 1.837 117.410 115.700 -0.211 0.000 2.631 113 S HA 0.183 4.654 4.470 0.001 0.000 0.217 113 S C 0.658 175.108 174.600 -0.251 0.000 0.958 113 S CA -0.143 57.953 58.200 -0.174 0.000 0.920 113 S CB -0.358 62.766 63.200 -0.127 0.000 0.776 113 S HN 0.647 nan 8.310 nan 0.000 0.517 114 T N 3.194 117.448 114.554 -0.501 0.000 2.919 114 T HA 0.339 4.689 4.350 0.001 0.000 0.302 114 T C 0.265 174.757 174.700 -0.347 0.000 1.031 114 T CA 0.027 61.791 62.100 -0.560 0.000 1.127 114 T CB 1.026 69.288 68.868 -1.009 0.000 0.952 114 T HN 0.294 nan 8.240 nan 0.000 0.540 115 S N 1.627 117.247 115.700 -0.133 0.000 2.672 115 S HA 0.337 4.807 4.470 0.001 0.000 0.276 115 S C 0.485 175.207 174.600 0.204 0.000 1.207 115 S CA -0.817 57.411 58.200 0.046 0.000 1.002 115 S CB 0.870 64.094 63.200 0.039 0.000 0.998 115 S HN 0.750 nan 8.310 nan 0.000 0.542 116 T N 2.920 117.642 114.554 0.280 0.000 2.923 116 T HA 0.118 4.469 4.350 0.001 0.000 0.304 116 T C 0.033 174.899 174.700 0.276 0.000 1.044 116 T CA 0.679 62.982 62.100 0.339 0.000 1.141 116 T CB -0.178 68.822 68.868 0.220 0.000 1.023 116 T HN 0.512 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 -0.123 176.601 176.600 0.207 0.000 0.942 117 K CA -0.713 55.716 56.287 0.237 0.000 0.818 117 K CB 1.415 34.020 32.500 0.174 0.000 1.306 117 K HN 0.728 nan 8.250 nan 0.000 0.435 118 G N 3.607 112.502 108.800 0.159 0.000 2.503 118 G HA2 0.357 4.317 3.960 0.001 0.000 0.257 118 G HA3 0.357 4.317 3.960 0.001 0.000 0.257 118 G C -2.358 172.545 174.900 0.004 0.000 1.214 118 G CA -1.007 44.142 45.100 0.082 0.000 0.839 118 G HN 0.453 nan 8.290 nan 0.000 0.559 119 P HA 0.212 nan 4.420 nan 0.000 0.274 119 P C -0.366 176.879 177.300 -0.091 0.000 1.237 119 P CA -0.315 62.771 63.100 -0.023 0.000 0.793 119 P CB 1.373 33.011 31.700 -0.103 0.000 0.977 120 S N 0.383 115.999 115.700 -0.140 0.000 2.508 120 S HA 0.393 4.864 4.470 0.001 0.000 0.284 120 S C -0.122 174.112 174.600 -0.609 0.000 1.192 120 S CA -0.597 57.381 58.200 -0.371 0.000 1.070 120 S CB 0.785 63.766 63.200 -0.365 0.000 1.004 120 S HN 0.213 nan 8.310 nan 0.000 0.493 121 V N 4.406 123.922 119.914 -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 0.530 32.204 31.823 -0.248 0.000 0.987 121 V HN 0.778 nan 8.190 nan 0.000 0.436 122 F N 5.605 125.582 119.950 0.045 0.000 2.538 122 F HA 0.662 5.189 4.527 0.001 0.000 0.325 122 F C -2.175 173.665 175.800 0.066 0.000 1.066 122 F CA -2.665 55.364 58.000 0.049 0.000 0.946 122 F CB 2.266 41.294 39.000 0.047 0.000 1.199 122 F HN 0.286 nan 8.300 nan 0.000 0.473 123 P HA 0.286 nan 4.420 nan 0.000 0.278 123 P C -1.186 176.223 177.300 0.181 0.000 1.238 123 P CA -0.215 63.003 63.100 0.197 0.000 0.794 123 P CB 1.613 33.408 31.700 0.160 0.000 0.955 124 L N 2.078 123.406 121.223 0.174 0.000 2.345 124 L HA 0.634 4.974 4.340 0.001 0.000 0.274 124 L C 0.123 177.054 176.870 0.100 0.000 0.999 124 L CA -0.583 54.335 54.840 0.130 0.000 0.849 124 L CB 1.445 43.588 42.059 0.141 0.000 1.220 124 L HN 0.406 nan 8.230 nan 0.000 0.422 125 A N 4.924 127.787 122.820 0.072 0.000 2.365 125 A HA 0.927 5.248 4.320 0.001 0.000 0.318 125 A C -2.200 175.400 177.584 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 1.218 124.033 122.820 -0.009 0.000 3.135 134 A HA 0.789 5.110 4.320 0.001 0.000 0.253 134 A C 0.869 178.442 177.584 -0.017 0.000 1.638 134 A CA 0.817 52.848 52.037 -0.010 0.000 1.295 134 A CB -0.922 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 0.383 123.190 122.820 -0.023 0.000 2.302 135 A HA 0.784 5.105 4.320 0.001 0.000 0.285 135 A C 0.467 178.024 177.584 -0.046 0.000 1.105 135 A CA 0.202 52.217 52.037 -0.037 0.000 0.816 135 A CB 0.627 19.604 19.000 -0.038 0.000 1.067 135 A HN 1.508 nan 8.150 nan 0.000 0.489 136 A N 0.175 122.952 122.820 -0.072 0.000 2.356 136 A HA 0.862 5.183 4.320 0.001 0.000 0.323 136 A C -0.077 177.432 177.584 -0.126 0.000 1.119 136 A CA -0.028 51.960 52.037 -0.082 0.000 0.790 136 A CB 1.337 20.287 19.000 -0.083 0.000 1.273 136 A HN 2.277 nan 8.150 nan 0.000 0.452 137 A N 1.026 123.779 122.820 -0.112 0.000 2.401 137 A HA 0.838 5.159 4.320 0.001 0.000 0.310 137 A C -0.606 176.895 177.584 -0.137 0.000 1.075 137 A CA -0.454 51.502 52.037 -0.135 0.000 0.746 137 A CB 0.893 19.854 19.000 -0.066 0.000 1.277 137 A HN 1.899 nan 8.150 nan 0.000 0.425 138 L N -0.889 120.216 121.223 -0.197 0.000 2.630 138 L HA 1.069 5.410 4.340 0.001 0.000 0.258 138 L C -0.103 176.711 176.870 -0.093 0.000 1.072 138 L CA -0.519 54.251 54.840 -0.116 0.000 0.885 138 L CB 1.500 43.482 42.059 -0.129 0.000 1.502 138 L HN 1.358 nan 8.230 nan 0.000 0.406 139 G N -0.861 108.016 108.800 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 -0.333 44.990 45.100 0.372 0.000 0.853 139 G HN 0.808 nan 8.290 nan 0.000 0.480 140 c N -0.665 118.210 118.600 0.458 0.000 2.698 140 c HA 0.731 5.302 4.570 0.001 0.000 0.309 140 c C -0.780 173.443 174.090 0.221 0.000 1.186 140 c CA -0.548 55.935 56.329 0.257 0.000 1.474 140 c CB 0.943 43.510 42.510 0.093 0.000 2.020 140 c HN 0.821 nan 8.230 nan 0.000 0.474 141 L N 3.946 125.284 121.223 0.191 0.000 2.294 141 L HA 0.668 5.009 4.340 0.001 0.000 0.283 141 L C -0.646 176.311 176.870 0.146 0.000 1.015 141 L CA 0.118 55.079 54.840 0.201 0.000 0.831 141 L CB 1.091 43.308 42.059 0.262 0.000 1.217 141 L HN 0.515 nan 8.230 nan 0.000 0.420 142 V N 5.633 125.631 119.914 0.140 0.000 2.304 142 V HA 0.362 4.483 4.120 0.001 0.000 0.262 142 V C 0.302 176.524 176.094 0.215 0.000 1.061 142 V CA -0.502 61.857 62.300 0.098 0.000 0.872 142 V CB 0.322 32.189 31.823 0.073 0.000 1.077 142 V HN 0.713 nan 8.190 nan 0.000 0.480 143 K N 3.010 123.501 120.400 0.152 0.000 2.164 143 K HA 0.397 4.717 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 0.855 33.521 32.500 0.277 0.000 1.099 143 K HN 0.636 nan 8.250 nan 0.000 0.435 144 D N 2.142 122.616 120.400 0.123 0.000 2.760 144 D HA -0.216 4.425 4.640 0.001 0.000 0.244 144 D C -1.226 175.145 176.300 0.119 0.000 1.123 144 D CA 1.200 55.244 54.000 0.074 0.000 0.719 144 D CB -1.477 39.374 40.800 0.085 0.000 1.045 144 D HN 0.514 nan 8.370 nan 0.000 0.426 145 Y N -1.706 118.624 120.300 0.050 0.000 2.602 145 Y HA 0.821 5.372 4.550 0.001 0.000 0.342 145 Y C -0.960 175.065 175.900 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 39.934 38.460 -0.351 0.000 1.284 145 Y HN -0.034 nan 8.280 nan 0.000 0.485 146 F N 2.891 122.985 119.950 0.240 0.000 2.672 146 F HA 0.610 5.138 4.527 0.001 0.000 0.311 146 F C -3.001 173.076 175.800 0.463 0.000 1.113 146 F CA -1.856 56.355 58.000 0.352 0.000 0.996 146 F CB 2.425 41.535 39.000 0.182 0.000 1.286 146 F HN 0.452 nan 8.300 nan 0.000 0.441 147 P HA 0.255 nan 4.420 nan 0.000 0.321 147 P C -0.994 176.262 177.300 -0.073 0.000 1.304 147 P CA -0.260 62.347 63.100 -0.823 0.000 0.759 147 P CB 1.194 32.341 31.700 -0.922 0.000 1.385 148 E N 0.183 120.193 120.200 -0.318 0.000 2.392 148 E HA 0.223 4.574 4.350 0.001 0.000 0.259 148 E C -1.709 174.835 176.600 -0.095 0.000 1.108 148 E CA -0.849 55.418 56.400 -0.221 0.000 0.916 148 E CB -0.219 29.222 29.700 -0.431 0.000 0.989 148 E HN 0.439 nan 8.360 nan 0.000 0.432 149 P HA 0.392 nan 4.420 nan 0.000 0.293 149 P C -1.124 176.165 177.300 -0.019 0.000 1.305 149 P CA -0.610 62.466 63.100 -0.040 0.000 0.874 149 P CB 1.672 33.336 31.700 -0.060 0.000 1.288 150 V N -0.459 119.397 119.914 -0.097 0.000 2.962 150 V HA 0.649 4.770 4.120 0.001 0.000 0.313 150 V C -0.762 175.262 176.094 -0.115 0.000 1.099 150 V CA -0.445 61.746 62.300 -0.181 0.000 0.971 150 V CB 2.156 33.655 31.823 -0.539 0.000 1.028 150 V HN 0.908 nan 8.190 nan 0.000 0.430 151 T N 2.581 117.071 114.554 -0.107 0.000 2.856 151 T HA 0.834 5.185 4.350 0.001 0.000 0.283 151 T C -0.951 173.693 174.700 -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 2.638 122.510 119.914 -0.071 0.000 2.709 152 V HA 0.807 4.928 4.120 0.001 0.000 0.308 152 V C -0.089 175.950 176.094 -0.091 0.000 1.062 152 V CA -0.713 61.520 62.300 -0.112 0.000 0.901 152 V CB 1.937 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 2.519 118.109 115.700 -0.183 0.000 2.661 153 S HA 0.830 5.300 4.470 0.001 0.000 0.285 153 S C -1.795 172.623 174.600 -0.304 0.000 1.138 153 S CA -0.820 57.325 58.200 -0.091 0.000 0.855 153 S CB 1.937 65.112 63.200 -0.040 0.000 1.136 153 S HN 0.501 nan 8.310 nan 0.000 0.484 154 W N 0.755 122.066 121.300 0.018 0.000 2.666 154 W HA 0.552 5.212 4.660 0.001 0.000 0.334 154 W C -0.272 176.265 176.519 0.029 0.000 1.051 154 W CA -0.228 57.141 57.345 0.041 0.000 1.224 154 W CB 0.748 30.247 29.460 0.066 0.000 1.405 154 W HN 0.818 nan 8.180 nan 0.000 0.513 155 N N 1.911 120.723 118.700 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 1.579 54.687 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 -2.710 112.992 115.700 0.003 0.000 3.402 156 S HA -0.187 4.283 4.470 0.001 0.000 0.329 156 S C 1.427 176.030 174.600 0.005 0.000 1.194 156 S CA 2.028 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 1.657 nan 8.310 nan 0.000 0.574 157 G N -0.725 108.094 108.800 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 0.745 45.869 45.100 0.040 0.000 0.644 157 G HN 1.599 nan 8.290 nan 0.000 0.508 158 A N -0.482 122.372 122.820 0.057 0.000 2.123 158 A HA 0.624 4.945 4.320 0.001 0.000 0.214 158 A C 1.130 178.756 177.584 0.070 0.000 1.152 158 A CA 0.914 52.980 52.037 0.050 0.000 0.728 158 A CB 0.123 19.142 19.000 0.033 0.000 0.814 158 A HN 0.840 nan 8.150 nan 0.000 0.464 159 L N 1.242 122.538 121.223 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 0.140 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 -1.972 112.614 114.554 0.053 0.000 3.105 160 T HA 0.052 4.402 4.350 0.001 0.000 0.257 160 T C 0.769 175.444 174.700 -0.042 0.000 0.949 160 T CA 0.279 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 0.236 63.407 63.200 -0.048 0.000 0.899 161 S HN 1.658 nan 8.310 nan 0.000 0.493 162 G N 1.522 110.193 108.800 -0.215 0.000 2.159 162 G HA2 -0.224 3.736 3.960 0.001 0.000 0.256 162 G HA3 -0.224 3.736 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 0.724 120.391 119.914 -0.413 0.000 2.498 163 V HA 0.560 4.681 4.120 0.001 0.000 0.279 163 V C 0.240 176.077 176.094 -0.429 0.000 1.048 163 V CA -0.285 61.791 62.300 -0.374 0.000 0.967 163 V CB 1.275 33.009 31.823 -0.148 0.000 0.988 163 V HN 0.412 nan 8.190 nan 0.000 0.473 164 H N 1.615 120.597 119.070 -0.147 0.000 2.906 164 H HA 0.408 4.965 4.556 0.001 0.000 0.324 164 H C -0.466 174.692 175.328 -0.282 0.000 0.973 164 H CA -0.466 55.411 56.048 -0.285 0.000 1.321 164 H CB 1.561 31.067 29.762 -0.427 0.000 1.535 164 H HN 0.595 nan 8.280 nan 0.000 0.518 165 T N 4.792 119.288 114.554 -0.096 0.000 2.770 165 T HA 0.224 4.575 4.350 0.001 0.000 0.297 165 T C -0.197 174.425 174.700 -0.129 0.000 0.997 165 T CA -0.568 61.538 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 4.847 124.872 119.950 0.126 0.000 2.406 166 F HA 0.368 4.896 4.527 0.001 0.000 0.327 166 F C -1.318 174.536 175.800 0.089 0.000 1.153 166 F CA -2.235 55.819 58.000 0.090 0.000 1.218 166 F CB 0.055 39.104 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 62.852 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 2.964 125.891 122.820 0.179 0.000 2.425 168 A HA 0.431 4.751 4.320 0.001 0.000 0.242 168 A C 0.429 178.142 177.584 0.214 0.000 1.077 168 A CA -0.327 51.833 52.037 0.206 0.000 0.781 168 A CB -0.053 19.058 19.000 0.185 0.000 1.020 168 A HN 0.483 nan 8.150 nan 0.000 0.494 169 V N 0.526 120.560 119.914 0.199 0.000 2.667 169 V HA 0.630 4.750 4.120 0.001 0.000 0.308 169 V C -0.041 176.137 176.094 0.140 0.000 1.048 169 V CA -0.977 61.415 62.300 0.153 0.000 0.928 169 V CB 1.472 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 3.731 124.979 121.223 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 -0.167 54.537 54.840 -0.226 0.000 0.816 170 L CB 1.159 43.066 42.059 -0.254 0.000 1.191 170 L HN 0.902 nan 8.230 nan 0.000 0.431 171 Q N 1.569 121.277 119.800 -0.155 0.000 2.382 171 Q HA 0.061 4.402 4.340 0.001 0.000 0.229 171 Q C 1.321 177.257 176.000 -0.106 0.000 1.006 171 Q CA 0.150 55.895 55.803 -0.097 0.000 0.916 171 Q CB 0.871 29.564 28.738 -0.076 0.000 1.235 171 Q HN 0.782 nan 8.270 nan 0.000 0.512 172 S N -0.460 115.196 115.700 -0.073 0.000 2.442 172 S HA -0.186 4.285 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 1.226 59.384 58.200 -0.070 0.000 0.965 172 S CB -0.377 62.795 63.200 -0.048 0.000 0.773 172 S HN 0.683 nan 8.310 nan 0.000 0.504 173 S N 0.831 116.477 115.700 -0.090 0.000 2.481 173 S HA 0.321 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 58.870 58.200 -0.099 0.000 0.942 173 S CB -0.863 62.290 63.200 -0.079 0.000 0.768 173 S HN 1.568 nan 8.310 nan 0.000 0.520 174 G N 0.252 108.938 108.800 -0.190 0.000 2.159 174 G HA2 -0.166 3.795 3.960 0.001 0.000 0.227 174 G HA3 -0.166 3.795 3.960 0.001 0.000 0.227 174 G C -0.197 174.495 174.900 -0.347 0.000 0.986 174 G CA 0.118 45.049 45.100 -0.281 0.000 0.651 174 G HN 0.524 nan 8.290 nan 0.000 0.523 175 L N -0.231 120.842 121.223 -0.250 0.000 2.330 175 L HA 0.724 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 0.207 120.313 120.300 -0.323 0.000 2.334 176 Y HA 0.505 5.056 4.550 0.001 0.000 0.325 176 Y C 0.550 176.154 175.900 -0.493 0.000 1.308 176 Y CA -0.023 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 1.535 117.213 115.700 -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 0.627 nan 8.310 nan 0.000 0.463 178 L N 1.665 123.047 121.223 0.265 0.000 2.469 178 L HA 0.998 5.339 4.340 0.001 0.000 0.256 178 L C -0.625 176.387 176.870 0.237 0.000 1.006 178 L CA -0.514 54.478 54.840 0.254 0.000 0.832 178 L CB 1.514 43.750 42.059 0.296 0.000 1.421 178 L HN 0.642 nan 8.230 nan 0.000 0.410 179 S N 0.250 116.107 115.700 0.263 0.000 2.607 179 S HA 0.895 5.366 4.470 0.001 0.000 0.303 179 S C -0.459 174.403 174.600 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 1.147 nan 8.310 nan 0.000 0.507 180 S N 0.896 116.848 115.700 0.421 0.000 2.672 180 S HA 0.675 5.145 4.470 0.001 0.000 0.291 180 S C -0.617 174.286 174.600 0.505 0.000 1.145 180 S CA -0.426 58.060 58.200 0.476 0.000 1.013 180 S CB 0.434 63.921 63.200 0.479 0.000 1.017 180 S HN 1.580 nan 8.310 nan 0.000 0.487 181 V N 2.371 122.487 119.914 0.336 0.000 3.126 181 V HA 1.017 5.138 4.120 0.001 0.000 0.314 181 V C -0.724 175.198 176.094 -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 33.512 31.823 0.171 0.000 1.075 181 V HN 0.812 nan 8.190 nan 0.000 0.442 182 V N 0.454 120.061 119.914 -0.511 0.000 2.851 182 V HA 0.691 4.812 4.120 0.001 0.000 0.307 182 V C -0.425 175.407 176.094 -0.437 0.000 1.129 182 V CA 0.244 62.180 62.300 -0.608 0.000 0.932 182 V CB 2.348 33.556 31.823 -1.024 0.000 1.024 182 V HN 1.223 nan 8.190 nan 0.000 0.426 183 T N 5.915 120.276 114.554 -0.322 0.000 2.824 183 T HA 0.761 5.111 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 -0.118 61.845 62.100 -0.228 0.000 1.009 183 T CB 1.287 70.073 68.868 -0.136 0.000 0.955 183 T HN 1.240 nan 8.240 nan 0.000 0.452 184 V N 1.880 121.670 119.914 -0.207 0.000 3.159 184 V HA 0.739 4.860 4.120 0.001 0.000 0.308 184 V C -3.096 172.949 176.094 -0.082 0.000 1.190 184 V CA -3.272 58.943 62.300 -0.141 0.000 1.037 184 V CB 1.517 33.236 31.823 -0.175 0.000 1.060 184 V HN 0.491 nan 8.190 nan 0.000 0.437 185 P HA 0.132 nan 4.420 nan 0.000 0.264 185 P C 0.907 178.200 177.300 -0.012 0.000 1.193 185 P CA 0.426 63.516 63.100 -0.015 0.000 0.763 185 P CB 0.920 32.621 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 -0.874 114.837 115.700 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 2.190 117.936 115.700 0.078 0.000 2.420 188 S HA 0.088 4.558 4.470 0.001 0.000 0.237 188 S C 1.008 175.732 174.600 0.208 0.000 1.023 188 S CA 0.561 58.847 58.200 0.142 0.000 0.991 188 S CB -0.815 62.513 63.200 0.212 0.000 0.792 188 S HN 0.453 nan 8.310 nan 0.000 0.488 193 T N 0.261 114.553 114.554 -0.436 0.000 2.925 193 T HA 0.798 5.148 4.350 0.001 0.000 0.285 193 T C -0.870 173.457 174.700 -0.621 0.000 1.021 193 T CA -0.340 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 0.132 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 57.371 58.100 0.248 0.000 1.162 194 Y CB 2.251 40.853 38.460 0.237 0.000 1.147 194 Y HN 0.908 nan 8.280 nan 0.000 0.456 195 T N 3.157 117.917 114.554 0.344 0.000 2.841 195 T HA 0.526 4.877 4.350 0.001 0.000 0.285 195 T C -0.563 174.014 174.700 -0.206 0.000 0.991 195 T CA -0.676 61.483 62.100 0.100 0.000 0.966 195 T CB -0.004 68.879 68.868 0.024 0.000 0.962 195 T HN 0.829 nan 8.240 nan 0.000 0.438 196 c N 4.403 122.639 118.600 -0.607 0.000 2.388 196 c HA 0.743 5.314 4.570 0.001 0.000 0.362 196 c C 0.068 173.833 174.090 -0.542 0.000 1.266 196 c CA -1.062 54.590 56.329 -1.129 0.000 2.028 196 c CB -1.189 40.502 42.510 -1.365 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 -0.973 174.393 175.510 -0.240 0.000 0.970 197 N CA -0.489 52.406 53.050 -0.258 0.000 0.940 197 N CB 1.656 40.036 38.487 -0.178 0.000 1.128 197 N HN 0.635 nan 8.380 nan 0.000 0.503 198 V N 2.029 121.824 119.914 -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 -1.264 174.206 175.510 -0.067 0.000 1.092 199 N CA -0.549 52.449 53.050 -0.086 0.000 0.890 199 N CB 1.100 39.537 38.487 -0.083 0.000 1.466 199 N HN 0.936 nan 8.380 nan 0.000 0.507 200 H N 4.769 123.739 119.070 -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 -0.106 0.000 1.201 200 H CA -0.564 55.374 56.048 -0.183 0.000 1.277 200 H CB 0.763 30.399 29.762 -0.210 0.000 1.400 200 H HN 0.529 nan 8.280 nan 0.000 0.504 201 K N 3.527 123.758 120.400 -0.281 0.000 2.044 201 K HA -0.112 4.208 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 1.047 57.190 56.287 -0.241 0.000 0.927 201 K CB -1.198 31.197 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 1.155 178.316 177.300 -0.231 0.000 1.154 202 P CA 2.022 64.883 63.100 -0.399 0.000 0.872 202 P CB -0.022 31.365 31.700 -0.520 0.000 0.790 203 S N -3.503 112.059 115.700 -0.230 0.000 2.554 203 S HA 0.119 4.590 4.470 0.001 0.000 0.226 203 S C 0.299 174.910 174.600 0.019 0.000 0.980 203 S CA -0.438 57.785 58.200 0.038 0.000 0.939 203 S CB -0.902 62.456 63.200 0.263 0.000 0.832 203 S HN 0.054 nan 8.310 nan 0.000 0.486 204 N N 1.413 120.088 118.700 -0.042 0.000 2.708 204 N HA -0.113 4.628 4.740 0.001 0.000 0.255 204 N C -1.220 174.289 175.510 -0.002 0.000 1.046 204 N CA 1.192 54.225 53.050 -0.029 0.000 0.715 204 N CB -1.810 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 0.270 174.960 174.700 -0.017 0.000 1.033 205 T CA -0.595 61.514 62.100 0.015 0.000 0.991 205 T CB 1.652 70.552 68.868 0.054 0.000 0.981 205 T HN 0.062 nan 8.240 nan 0.000 0.457 206 K N 2.085 122.464 120.400 -0.034 0.000 2.164 206 K HA 0.819 5.140 4.320 0.001 0.000 0.258 206 K C -1.007 175.556 176.600 -0.062 0.000 0.951 206 K CA -0.858 55.397 56.287 -0.054 0.000 0.844 206 K CB 2.213 34.682 32.500 -0.052 0.000 1.099 206 K HN 0.253 nan 8.250 nan 0.000 0.435 207 V N 2.250 122.113 119.914 -0.083 0.000 2.808 207 V HA 0.254 4.375 4.120 0.001 0.000 0.308 207 V C -1.377 174.653 176.094 -0.108 0.000 1.099 207 V CA -0.977 61.269 62.300 -0.089 0.000 0.920 207 V CB 2.322 34.081 31.823 -0.106 0.000 1.014 207 V HN 0.756 nan 8.190 nan 0.000 0.425 208 D N 3.397 123.741 120.400 -0.093 0.000 2.391 208 D HA 0.443 5.084 4.640 0.001 0.000 0.245 208 D C -0.653 175.595 176.300 -0.088 0.000 1.069 208 D CA -0.408 53.529 54.000 -0.106 0.000 0.831 208 D CB 2.633 43.386 40.800 -0.078 0.000 1.204 208 D HN 0.468 nan 8.370 nan 0.000 0.503 209 K N 2.236 122.571 120.400 -0.108 0.000 2.535 209 K HA 0.304 4.624 4.320 0.001 0.000 0.253 209 K C -0.569 176.020 176.600 -0.018 0.000 0.953 209 K CA -0.766 55.487 56.287 -0.057 0.000 0.863 209 K CB 1.801 34.267 32.500 -0.056 0.000 1.111 209 K HN 0.239 nan 8.250 nan 0.000 0.431 210 R N 3.266 123.783 120.500 0.028 0.000 2.340 210 R HA 0.297 4.638 4.340 0.001 0.000 0.300 210 R C -1.147 175.230 176.300 0.127 0.000 1.069 210 R CA -0.406 55.744 56.100 0.083 0.000 0.984 210 R CB 0.880 31.217 30.300 0.062 0.000 1.003 210 R HN 0.319 nan 8.270 nan 0.000 0.459 211 V N 5.288 125.329 119.914 0.211 0.000 2.448 211 V HA 0.359 4.480 4.120 0.001 0.000 0.295 211 V C -0.360 175.863 176.094 0.214 0.000 1.025 211 V CA -0.603 61.828 62.300 0.217 0.000 0.859 211 V CB 1.415 33.419 31.823 0.301 0.000 0.988 211 V HN 0.972 nan 8.190 nan 0.000 0.431 212 E N 4.530 124.823 120.200 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 -2.520 53.965 56.400 0.141 0.000 0.796 212 E CB 1.937 31.709 29.700 0.119 0.000 1.330 212 E HN 0.295 nan 8.360 nan 0.000 0.455 213 P HA -0.086 nan 4.420 nan 0.000 0.238 213 P C -0.021 177.307 177.300 0.047 0.000 1.729 213 P CA 0.116 63.249 63.100 0.055 0.000 1.055 213 P CB -0.213 31.516 31.700 0.048 0.000 1.980 214 K N -0.188 120.242 120.400 0.050 0.000 2.470 214 K HA -0.346 3.975 4.320 0.001 0.000 0.104 214 K C 0.498 177.119 176.600 0.035 0.000 1.194 214 K CA 1.875 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 -0.964 114.753 115.700 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 1.163 59.377 58.200 0.023 0.000 1.141 215 S CB -2.378 60.834 63.200 0.021 0.000 0.910 215 S HN 1.190 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