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 1tji_1_H DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSXDK 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 0.000 176.330 176.300 0.050 0.000 0.893 1 R CA 0.000 56.120 56.100 0.033 0.000 0.921 1 R CB 0.000 30.320 30.300 0.033 0.000 0.687 2 I N 1.743 122.336 120.570 0.039 0.000 2.342 2 I HA 0.389 4.559 4.170 0.000 0.000 0.291 2 I C -0.521 175.652 176.117 0.093 0.000 1.010 2 I CA -0.234 61.111 61.300 0.074 0.000 1.308 2 I CB 1.909 39.881 38.000 -0.047 0.000 1.400 2 I HN 0.019 nan 8.210 nan 0.000 0.488 3 T N 7.134 121.774 114.554 0.143 0.000 2.886 3 T HA 0.695 5.045 4.350 0.000 0.000 0.292 3 T C -0.644 174.168 174.700 0.187 0.000 1.012 3 T CA -0.548 61.631 62.100 0.132 0.000 0.982 3 T CB 1.814 70.737 68.868 0.092 0.000 1.018 3 T HN 0.160 nan 8.240 nan 0.000 0.451 4 L N 2.352 123.675 121.223 0.168 0.000 2.401 4 L HA 0.715 5.055 4.340 0.000 0.000 0.266 4 L C -0.374 176.572 176.870 0.126 0.000 0.991 4 L CA -0.649 54.300 54.840 0.182 0.000 0.818 4 L CB 2.185 44.337 42.059 0.156 0.000 1.321 4 L HN 0.475 nan 8.230 nan 0.000 0.413 5 K N 1.539 122.005 120.400 0.109 0.000 2.535 5 K HA 0.584 4.904 4.320 0.000 0.000 0.250 5 K C -1.333 175.322 176.600 0.092 0.000 0.948 5 K CA -0.617 55.724 56.287 0.091 0.000 0.796 5 K CB 1.724 34.268 32.500 0.072 0.000 1.216 5 K HN 0.551 nan 8.250 nan 0.000 0.432 6 E N 1.179 121.441 120.200 0.104 0.000 2.266 6 E HA 0.292 4.642 4.350 0.000 0.000 0.277 6 E C -0.967 175.713 176.600 0.134 0.000 1.018 6 E CA -0.413 56.083 56.400 0.160 0.000 0.840 6 E CB 1.659 31.483 29.700 0.208 0.000 1.082 6 E HN 0.544 nan 8.360 nan 0.000 0.395 7 S N 0.559 116.345 115.700 0.143 0.000 2.549 7 S HA 0.942 5.412 4.470 0.000 0.000 0.280 7 S C -0.068 174.571 174.600 0.065 0.000 1.109 7 S CA -0.396 57.854 58.200 0.083 0.000 0.905 7 S CB 2.032 65.267 63.200 0.058 0.000 1.081 7 S HN 0.756 nan 8.310 nan 0.000 0.477 8 G N 0.967 109.783 108.800 0.027 0.000 2.315 8 G HA2 0.543 4.503 3.960 0.000 0.000 0.294 8 G HA3 0.543 4.503 3.960 0.000 0.000 0.294 8 G C -3.503 171.387 174.900 -0.016 0.000 1.300 8 G CA -0.766 44.328 45.100 -0.010 0.000 0.843 8 G HN 0.718 nan 8.290 nan 0.000 0.527 9 P HA 0.327 nan 4.420 nan 0.000 0.280 9 P C -2.051 175.240 177.300 -0.015 0.000 1.244 9 P CA -1.255 61.832 63.100 -0.021 0.000 0.784 9 P CB 2.218 33.902 31.700 -0.027 0.000 0.913 10 P HA 0.081 nan 4.420 nan 0.000 0.231 10 P C 0.048 177.365 177.300 0.029 0.000 1.168 10 P CA 0.523 63.630 63.100 0.011 0.000 0.779 10 P CB 0.514 32.217 31.700 0.005 0.000 0.844 11 L N 0.010 121.253 121.223 0.034 0.000 2.470 11 L HA 0.504 4.844 4.340 0.000 0.000 0.268 11 L C -1.298 175.602 176.870 0.051 0.000 0.964 11 L CA -0.932 53.949 54.840 0.069 0.000 0.839 11 L CB 2.382 44.502 42.059 0.101 0.000 1.276 11 L HN -0.366 nan 8.230 nan 0.000 0.403 12 V N 4.045 123.990 119.914 0.053 0.000 2.925 12 V HA 0.532 4.652 4.120 0.000 0.000 0.311 12 V C -0.421 175.693 176.094 0.033 0.000 1.104 12 V CA -1.014 61.300 62.300 0.024 0.000 0.954 12 V CB 2.398 34.213 31.823 -0.013 0.000 1.022 12 V HN 0.664 nan 8.190 nan 0.000 0.427 13 K N 3.290 123.700 120.400 0.016 0.000 2.144 13 K HA 0.442 4.762 4.320 0.000 0.000 0.270 13 K C -2.619 173.979 176.600 -0.004 0.000 1.005 13 K CA -1.594 54.697 56.287 0.007 0.000 0.932 13 K CB 0.972 33.471 32.500 -0.001 0.000 1.021 13 K HN 0.355 nan 8.250 nan 0.000 0.462 14 P HA -0.146 nan 4.420 nan 0.000 0.265 14 P C 0.231 177.521 177.300 -0.017 0.000 1.187 14 P CA 0.964 64.057 63.100 -0.012 0.000 0.766 14 P CB 0.403 32.092 31.700 -0.018 0.000 0.820 15 T N -1.786 112.756 114.554 -0.019 0.000 7.013 15 T HA -0.250 4.100 4.350 0.000 0.000 0.288 15 T C 0.320 175.004 174.700 -0.027 0.000 2.146 15 T CA 1.073 63.159 62.100 -0.023 0.000 3.498 15 T CB -2.190 66.665 68.868 -0.022 0.000 1.517 15 T HN 0.538 nan 8.240 nan 0.000 1.113 16 Q N 0.880 120.664 119.800 -0.028 0.000 2.222 16 Q HA 0.595 4.935 4.340 0.000 0.000 0.211 16 Q C -0.112 175.861 176.000 -0.046 0.000 1.013 16 Q CA -0.306 55.477 55.803 -0.033 0.000 0.993 16 Q CB 0.717 29.438 28.738 -0.028 0.000 1.151 16 Q HN 0.417 nan 8.270 nan 0.000 0.544 17 T N 1.444 115.966 114.554 -0.053 0.000 2.795 17 T HA 0.414 4.764 4.350 0.000 0.000 0.282 17 T C -0.979 173.669 174.700 -0.088 0.000 0.980 17 T CA -0.550 61.507 62.100 -0.072 0.000 1.012 17 T CB 0.579 69.406 68.868 -0.068 0.000 0.936 17 T HN 0.237 nan 8.240 nan 0.000 0.457 18 L N 3.812 124.963 121.223 -0.121 0.000 2.296 18 L HA 0.598 4.938 4.340 0.000 0.000 0.286 18 L C -0.352 176.401 176.870 -0.196 0.000 1.023 18 L CA 0.127 54.870 54.840 -0.162 0.000 0.812 18 L CB 1.346 43.276 42.059 -0.215 0.000 1.223 18 L HN 0.563 nan 8.230 nan 0.000 0.421 19 T N 6.707 121.157 114.554 -0.174 0.000 2.809 19 T HA 0.553 4.903 4.350 0.000 0.000 0.296 19 T C -0.378 174.211 174.700 -0.185 0.000 1.015 19 T CA -0.282 61.713 62.100 -0.176 0.000 0.954 19 T CB 0.538 69.340 68.868 -0.110 0.000 0.950 19 T HN 0.428 nan 8.240 nan 0.000 0.450 20 L N 3.005 124.062 121.223 -0.278 0.000 2.329 20 L HA 0.632 4.972 4.340 0.000 0.000 0.279 20 L C 0.195 177.031 176.870 -0.057 0.000 1.014 20 L CA -0.812 53.897 54.840 -0.218 0.000 0.814 20 L CB 1.894 43.680 42.059 -0.455 0.000 1.257 20 L HN 0.532 nan 8.230 nan 0.000 0.424 21 T N 0.785 115.436 114.554 0.163 0.000 2.829 21 T HA 0.278 4.628 4.350 0.000 0.000 0.280 21 T C -0.901 174.029 174.700 0.384 0.000 0.999 21 T CA -0.375 61.875 62.100 0.251 0.000 0.983 21 T CB 1.718 70.656 68.868 0.117 0.000 0.968 21 T HN 0.605 nan 8.240 nan 0.000 0.446 22 c N 3.441 122.287 118.600 0.409 0.000 2.298 22 c HA 0.733 5.303 4.570 0.000 0.000 0.323 22 c C 0.037 174.240 174.090 0.188 0.000 1.284 22 c CA -0.305 56.172 56.329 0.247 0.000 1.577 22 c CB -0.723 41.853 42.510 0.110 0.000 2.249 22 c HN 0.899 nan 8.230 nan 0.000 0.497 23 S N 5.266 121.027 115.700 0.101 0.000 2.454 23 S HA 0.852 5.322 4.470 0.000 0.000 0.306 23 S C -0.734 173.871 174.600 0.008 0.000 1.100 23 S CA -0.392 57.774 58.200 -0.056 0.000 1.087 23 S CB 0.917 64.078 63.200 -0.065 0.000 1.019 23 S HN 0.735 nan 8.310 nan 0.000 0.480 24 F N -0.293 119.607 119.950 -0.084 0.000 2.650 24 F HA 0.924 5.451 4.527 0.000 0.000 0.320 24 F C -0.285 175.400 175.800 -0.191 0.000 1.091 24 F CA -1.061 56.869 58.000 -0.116 0.000 0.962 24 F CB 1.272 40.188 39.000 -0.140 0.000 1.363 24 F HN 0.514 nan 8.300 nan 0.000 0.482 25 S N -0.886 114.882 115.700 0.113 0.000 2.556 25 S HA 0.742 5.212 4.470 0.000 0.000 0.271 25 S C -0.082 174.582 174.600 0.107 0.000 1.135 25 S CA -0.347 57.868 58.200 0.025 0.000 0.858 25 S CB 1.222 64.423 63.200 0.001 0.000 1.114 25 S HN 2.394 nan 8.310 nan 0.000 0.468 26 G N 0.401 109.251 108.800 0.083 0.000 2.218 26 G HA2 -0.028 3.932 3.960 0.000 0.000 0.216 26 G HA3 -0.028 3.932 3.960 0.000 0.000 0.216 26 G C -0.231 174.807 174.900 0.229 0.000 0.994 26 G CA 0.275 45.457 45.100 0.137 0.000 0.637 26 G HN 1.971 nan 8.290 nan 0.000 0.505 27 F N -0.416 119.591 119.950 0.094 0.000 2.745 27 F HA 0.865 5.392 4.527 0.000 0.000 0.316 27 F C -0.579 175.346 175.800 0.208 0.000 1.155 27 F CA -0.875 57.173 58.000 0.081 0.000 0.937 27 F CB 1.328 40.306 39.000 -0.037 0.000 1.361 27 F HN 0.486 nan 8.300 nan 0.000 0.472 28 S N 1.081 116.964 115.700 0.304 0.000 2.521 28 S HA 0.484 4.954 4.470 0.000 0.000 0.295 28 S C -0.097 174.703 174.600 0.334 0.000 1.098 28 S CA -0.768 57.562 58.200 0.216 0.000 0.999 28 S CB 1.512 64.811 63.200 0.164 0.000 1.034 28 S HN 0.931 nan 8.310 nan 0.000 0.483 29 L N 3.796 125.198 121.223 0.299 0.000 2.675 29 L HA 0.079 4.419 4.340 0.000 0.000 0.238 29 L C 1.900 178.886 176.870 0.195 0.000 1.155 29 L CA 0.358 55.364 54.840 0.276 0.000 0.881 29 L CB -0.187 42.045 42.059 0.289 0.000 1.008 29 L HN 0.758 nan 8.230 nan 0.000 0.443 30 S N -1.287 114.523 115.700 0.184 0.000 2.503 30 S HA 0.004 4.474 4.470 0.000 0.000 0.215 30 S C 0.541 175.238 174.600 0.162 0.000 1.003 30 S CA -0.400 57.888 58.200 0.146 0.000 0.910 30 S CB 0.026 63.300 63.200 0.123 0.000 0.790 30 S HN 0.320 nan 8.310 nan 0.000 0.514 31 D N 1.695 122.211 120.400 0.193 0.000 2.493 31 D HA 0.031 4.671 4.640 0.000 0.000 0.240 31 D C -0.221 176.186 176.300 0.178 0.000 1.142 31 D CA 0.073 54.192 54.000 0.199 0.000 0.872 31 D CB 0.074 41.006 40.800 0.221 0.000 1.173 31 D HN 0.290 nan 8.370 nan 0.000 0.467 32 F N 1.645 121.634 119.950 0.066 0.000 2.593 32 F HA 0.182 4.709 4.527 0.000 0.000 0.393 32 F C 1.656 177.474 175.800 0.031 0.000 1.037 32 F CA 1.073 59.098 58.000 0.042 0.000 1.195 32 F CB 0.076 39.092 39.000 0.026 0.000 1.034 32 F HN 0.577 nan 8.300 nan 0.000 0.552 33 G N 3.902 112.281 108.800 -0.701 0.000 2.189 33 G HA2 -0.297 3.663 3.960 0.000 0.000 0.267 33 G HA3 -0.297 3.663 3.960 0.000 0.000 0.267 33 G C 0.323 175.139 174.900 -0.140 0.000 0.975 33 G CA 0.234 45.022 45.100 -0.519 0.000 0.644 33 G HN 0.941 nan 8.290 nan 0.000 0.537 34 V N 0.340 120.212 119.914 -0.071 0.000 3.432 34 V HA 0.616 4.736 4.120 0.000 0.000 0.304 34 V C 1.010 177.066 176.094 -0.063 0.000 1.107 34 V CA 1.643 63.883 62.300 -0.101 0.000 1.153 34 V CB 1.466 33.267 31.823 -0.037 0.000 1.072 34 V HN 1.801 nan 8.190 nan 0.000 0.485 35 G N 2.852 111.432 108.800 -0.366 0.000 2.466 35 G HA2 0.426 4.386 3.960 0.000 0.000 0.291 35 G HA3 0.426 4.386 3.960 0.000 0.000 0.291 35 G C -2.270 172.385 174.900 -0.409 0.000 1.460 35 G CA -0.786 44.143 45.100 -0.285 0.000 0.791 35 G HN 0.771 nan 8.290 nan 0.000 0.505 36 W N -0.405 120.705 121.300 -0.316 0.000 2.702 36 W HA 0.774 5.434 4.660 -0.000 0.000 0.331 36 W C -0.669 175.716 176.519 -0.225 0.000 1.049 36 W CA -0.623 56.605 57.345 -0.195 0.000 1.230 36 W CB 2.206 31.605 29.460 -0.101 0.000 1.408 36 W HN 0.377 nan 8.180 nan 0.000 0.492 37 I N 2.903 123.578 120.570 0.176 0.000 2.686 37 I HA 0.528 4.698 4.170 0.000 0.000 0.295 37 I C -0.321 175.979 176.117 0.304 0.000 1.114 37 I CA -1.273 60.151 61.300 0.207 0.000 1.038 37 I CB 1.999 40.157 38.000 0.263 0.000 1.238 37 I HN 0.401 nan 8.210 nan 0.000 0.420 38 R N 3.287 123.859 120.500 0.120 0.000 2.832 38 R HA 0.833 5.173 4.340 0.000 0.000 0.271 38 R C -0.952 175.376 176.300 0.046 0.000 0.996 38 R CA -0.950 55.056 56.100 -0.156 0.000 0.977 38 R CB 1.554 31.464 30.300 -0.649 0.000 1.168 38 R HN 0.601 nan 8.270 nan 0.000 0.482 39 Q N 2.026 121.834 119.800 0.014 0.000 2.533 39 Q HA 0.356 4.696 4.340 0.000 0.000 0.251 39 Q C -2.465 173.554 176.000 0.031 0.000 0.966 39 Q CA -2.305 53.568 55.803 0.117 0.000 0.714 39 Q CB 2.077 31.007 28.738 0.320 0.000 1.284 39 Q HN 0.496 nan 8.270 nan 0.000 0.478 40 P HA 0.169 nan 4.420 nan 0.000 0.272 40 P C -2.544 174.790 177.300 0.057 0.000 1.223 40 P CA -1.370 61.749 63.100 0.031 0.000 0.784 40 P CB -0.031 31.690 31.700 0.035 0.000 0.923 41 P HA -0.098 nan 4.420 nan 0.000 0.255 41 P C 1.102 178.444 177.300 0.070 0.000 1.151 41 P CA 1.847 64.994 63.100 0.077 0.000 0.767 41 P CB -0.710 31.048 31.700 0.096 0.000 0.736 42 G N 2.183 111.024 108.800 0.068 0.000 2.233 42 G HA2 -0.297 3.663 3.960 0.000 0.000 0.270 42 G HA3 -0.297 3.663 3.960 0.000 0.000 0.270 42 G C 0.146 175.078 174.900 0.053 0.000 1.011 42 G CA 0.309 45.445 45.100 0.060 0.000 0.762 42 G HN 0.532 nan 8.290 nan 0.000 0.511 43 K N -0.774 119.660 120.400 0.057 0.000 2.331 43 K HA 0.818 5.138 4.320 0.000 0.000 0.238 43 K C 0.644 177.278 176.600 0.056 0.000 1.058 43 K CA -0.467 55.852 56.287 0.052 0.000 0.871 43 K CB 1.455 33.986 32.500 0.052 0.000 1.292 43 K HN 0.389 nan 8.250 nan 0.000 0.470 44 A N 0.785 123.638 122.820 0.054 0.000 2.280 44 A HA 0.363 4.683 4.320 0.000 0.000 0.268 44 A C -0.063 177.571 177.584 0.083 0.000 1.111 44 A CA -0.402 51.669 52.037 0.057 0.000 0.814 44 A CB -0.086 18.944 19.000 0.051 0.000 1.093 44 A HN 0.548 nan 8.150 nan 0.000 0.498 45 L N 0.357 121.635 121.223 0.093 0.000 2.426 45 L HA 0.314 4.654 4.340 0.000 0.000 0.271 45 L C 0.621 177.589 176.870 0.164 0.000 1.169 45 L CA 0.271 55.200 54.840 0.149 0.000 0.836 45 L CB 0.503 42.658 42.059 0.160 0.000 1.112 45 L HN 0.805 nan 8.230 nan 0.000 0.465 46 E N 2.026 122.338 120.200 0.188 0.000 2.241 46 E HA 0.130 4.480 4.350 0.000 0.000 0.263 46 E C -1.601 175.145 176.600 0.244 0.000 0.882 46 E CA -0.785 55.728 56.400 0.189 0.000 0.769 46 E CB 1.277 31.049 29.700 0.121 0.000 1.185 46 E HN 0.458 nan 8.360 nan 0.000 0.415 47 W N 6.218 127.575 121.300 0.095 0.000 2.253 47 W HA 0.167 4.827 4.660 -0.000 0.000 0.322 47 W C -0.250 176.332 176.519 0.105 0.000 1.342 47 W CA 0.071 57.469 57.345 0.089 0.000 1.218 47 W CB 0.556 30.052 29.460 0.060 0.000 1.205 47 W HN 0.664 nan 8.180 nan 0.000 0.551 48 L N 4.235 125.147 121.223 -0.518 0.000 2.435 48 L HA 0.551 4.891 4.340 0.000 0.000 0.195 48 L C 0.865 177.257 176.870 -0.797 0.000 1.072 48 L CA 0.417 55.009 54.840 -0.414 0.000 0.833 48 L CB -0.572 41.418 42.059 -0.116 0.000 1.081 48 L HN 0.515 nan 8.230 nan 0.000 0.485 49 A N -0.492 121.627 122.820 -1.168 0.000 2.515 49 A HA 0.679 4.999 4.320 0.000 0.000 0.292 49 A C -1.944 175.244 177.584 -0.661 0.000 1.065 49 A CA -0.324 51.135 52.037 -0.964 0.000 0.641 49 A CB 1.610 20.402 19.000 -0.346 0.000 1.306 49 A HN 0.019 nan 8.150 nan 0.000 0.441 50 I N -0.003 120.349 120.570 -0.364 0.000 2.841 50 I HA 0.728 4.898 4.170 0.000 0.000 0.298 50 I C -1.892 174.019 176.117 -0.344 0.000 1.304 50 I CA -0.802 60.346 61.300 -0.252 0.000 1.019 50 I CB 1.788 39.731 38.000 -0.094 0.000 1.282 50 I HN 0.853 nan 8.210 nan 0.000 0.432 51 I N 5.692 126.027 120.570 -0.391 0.000 2.647 51 I HA 0.514 4.684 4.170 0.000 0.000 0.295 51 I C -1.615 174.262 176.117 -0.400 0.000 1.078 51 I CA -0.385 60.746 61.300 -0.283 0.000 1.048 51 I CB 1.856 39.805 38.000 -0.085 0.000 1.239 51 I HN 0.560 nan 8.210 nan 0.000 0.421 52 Y N 3.051 123.323 120.300 -0.047 0.000 2.650 52 Y HA 0.273 4.823 4.550 0.000 0.000 0.331 52 Y C 1.581 177.453 175.900 -0.046 0.000 1.082 52 Y CA -0.079 57.978 58.100 -0.072 0.000 1.171 52 Y CB 1.500 39.893 38.460 -0.112 0.000 1.326 52 Y HN 0.618 nan 8.280 nan 0.000 0.513 53 S N -0.526 115.251 115.700 0.128 0.000 2.402 53 S HA -0.239 4.232 4.470 0.000 0.000 0.233 53 S C 0.891 175.525 174.600 0.056 0.000 1.030 53 S CA 1.880 60.124 58.200 0.073 0.000 1.003 53 S CB -0.592 62.626 63.200 0.031 0.000 0.813 53 S HN 0.817 nan 8.310 nan 0.000 0.477 54 D N -0.103 120.316 120.400 0.032 0.000 2.336 54 D HA 0.163 4.803 4.640 0.000 0.000 0.228 54 D C 0.309 176.637 176.300 0.047 0.000 1.120 54 D CA 0.438 54.450 54.000 0.021 0.000 0.839 54 D CB -0.606 40.174 40.800 -0.033 0.000 0.932 54 D HN 0.312 nan 8.370 nan 0.000 0.509 55 D N -0.663 119.781 120.400 0.074 0.000 3.028 55 D HA -0.201 4.439 4.640 0.000 0.000 0.207 55 D C -0.596 175.753 176.300 0.082 0.000 1.100 55 D CA 1.002 55.046 54.000 0.074 0.000 0.995 55 D CB -1.035 39.801 40.800 0.059 0.000 1.108 55 D HN 0.414 nan 8.370 nan 0.000 0.421 56 D N 0.443 120.910 120.400 0.111 0.000 2.399 56 D HA 0.371 5.011 4.640 0.000 0.000 0.241 56 D C 0.249 176.657 176.300 0.179 0.000 1.133 56 D CA 0.435 54.511 54.000 0.126 0.000 0.890 56 D CB 0.488 41.341 40.800 0.089 0.000 1.201 56 D HN 0.424 nan 8.370 nan 0.000 0.432 57 K N 1.079 121.536 120.400 0.095 0.000 2.568 57 K HA 0.629 4.949 4.320 0.000 0.000 0.273 57 K C -1.021 175.505 176.600 -0.123 0.000 0.951 57 K CA -1.130 55.126 56.287 -0.051 0.000 0.854 57 K CB 1.711 34.110 32.500 -0.169 0.000 1.424 57 K HN 0.178 nan 8.250 nan 0.000 0.427 58 R N 1.276 121.633 120.500 -0.240 0.000 2.771 58 R HA 0.466 4.806 4.340 0.000 0.000 0.274 58 R C -1.400 174.678 176.300 -0.370 0.000 0.987 58 R CA -0.764 55.260 56.100 -0.127 0.000 0.908 58 R CB 1.418 31.854 30.300 0.227 0.000 1.213 58 R HN 0.730 nan 8.270 nan 0.000 0.468 59 Y N -0.992 119.401 120.300 0.156 0.000 2.545 59 Y HA 0.302 4.852 4.550 0.000 0.000 0.348 59 Y C 0.663 176.673 175.900 0.185 0.000 1.002 59 Y CA -0.814 57.309 58.100 0.037 0.000 1.039 59 Y CB 2.043 40.507 38.460 0.007 0.000 1.271 59 Y HN 0.491 nan 8.280 nan 0.000 0.467 60 S N 4.391 120.255 115.700 0.273 0.000 2.525 60 S HA 0.040 4.510 4.470 0.000 0.000 0.285 60 S C -1.320 173.427 174.600 0.244 0.000 1.283 60 S CA -1.117 57.288 58.200 0.342 0.000 1.072 60 S CB 0.479 63.817 63.200 0.230 0.000 0.867 60 S HN 0.521 nan 8.310 nan 0.000 0.492 61 P HA -0.128 nan 4.420 nan 0.000 0.218 61 P C 1.146 178.507 177.300 0.101 0.000 1.146 61 P CA 1.303 64.492 63.100 0.149 0.000 0.813 61 P CB -0.242 31.534 31.700 0.126 0.000 0.778 62 S N -1.441 114.319 115.700 0.099 0.000 2.562 62 S HA 0.095 4.565 4.470 0.000 0.000 0.221 62 S C 1.548 176.177 174.600 0.049 0.000 0.975 62 S CA 0.189 58.429 58.200 0.067 0.000 0.918 62 S CB -0.835 62.406 63.200 0.069 0.000 0.772 62 S HN 0.150 nan 8.310 nan 0.000 0.531 63 L N 1.110 122.365 121.223 0.053 0.000 3.135 63 L HA 0.298 4.638 4.340 0.000 0.000 0.279 63 L C 1.582 178.428 176.870 -0.039 0.000 1.200 63 L CA 0.153 55.002 54.840 0.014 0.000 1.016 63 L CB -0.136 41.940 42.059 0.028 0.000 1.391 63 L HN 0.291 nan 8.230 nan 0.000 0.588 64 N N -0.250 118.438 118.700 -0.020 0.000 2.272 64 N HA -0.231 4.509 4.740 0.000 0.000 0.185 64 N C 1.650 177.036 175.510 -0.206 0.000 1.014 64 N CA 1.983 54.961 53.050 -0.119 0.000 0.870 64 N CB -0.495 37.997 38.487 0.009 0.000 0.975 64 N HN 0.313 nan 8.380 nan 0.000 0.433 65 T N -3.113 111.371 114.554 -0.116 0.000 3.055 65 T HA 0.107 4.457 4.350 0.000 0.000 0.265 65 T C 1.632 176.251 174.700 -0.135 0.000 1.111 65 T CA 0.355 62.386 62.100 -0.114 0.000 1.118 65 T CB -0.093 68.737 68.868 -0.063 0.000 0.909 65 T HN 0.243 nan 8.240 nan 0.000 0.501 66 R N -0.101 120.316 120.500 -0.137 0.000 2.308 66 R HA 0.433 4.773 4.340 0.000 0.000 0.202 66 R C 0.124 176.318 176.300 -0.176 0.000 0.898 66 R CA -0.054 55.969 56.100 -0.128 0.000 1.046 66 R CB 0.312 30.564 30.300 -0.080 0.000 1.026 66 R HN 0.361 nan 8.270 nan 0.000 0.512 67 L N 0.870 121.934 121.223 -0.266 0.000 2.322 67 L HA 0.427 4.767 4.340 0.000 0.000 0.279 67 L C -0.333 176.228 176.870 -0.515 0.000 1.036 67 L CA -0.374 54.283 54.840 -0.305 0.000 0.807 67 L CB 2.153 44.104 42.059 -0.179 0.000 1.226 67 L HN -0.132 nan 8.230 nan 0.000 0.433 68 T N 3.481 117.905 114.554 -0.217 0.000 2.971 68 T HA 0.517 4.867 4.350 0.000 0.000 0.304 68 T C -0.927 173.853 174.700 0.133 0.000 1.038 68 T CA -0.321 61.742 62.100 -0.061 0.000 1.007 68 T CB 1.990 70.809 68.868 -0.081 0.000 1.055 68 T HN 0.389 nan 8.240 nan 0.000 0.451 69 I N 3.394 124.153 120.570 0.315 0.000 2.569 69 I HA 0.760 4.931 4.170 0.000 0.000 0.296 69 I C -0.280 175.896 176.117 0.098 0.000 1.028 69 I CA -0.225 61.151 61.300 0.127 0.000 1.082 69 I CB 1.758 39.791 38.000 0.056 0.000 1.264 69 I HN 0.841 nan 8.210 nan 0.000 0.429 70 T N 3.316 117.917 114.554 0.077 0.000 2.812 70 T HA 0.653 5.003 4.350 0.000 0.000 0.294 70 T C -1.116 173.644 174.700 0.100 0.000 1.159 70 T CA -0.919 61.227 62.100 0.077 0.000 1.008 70 T CB 2.095 70.996 68.868 0.056 0.000 1.289 70 T HN 0.753 nan 8.240 nan 0.000 0.514 71 K N -0.365 120.090 120.400 0.092 0.000 2.555 71 K HA 0.681 5.001 4.320 0.000 0.000 0.279 71 K C -2.125 174.526 176.600 0.085 0.000 0.986 71 K CA -0.895 55.460 56.287 0.114 0.000 0.880 71 K CB 2.231 34.810 32.500 0.133 0.000 1.474 71 K HN 0.570 nan 8.250 nan 0.000 0.433 72 D N 1.813 122.262 120.400 0.083 0.000 2.358 72 D HA 0.082 4.722 4.640 0.000 0.000 0.253 72 D C 0.421 176.748 176.300 0.044 0.000 1.288 72 D CA -0.352 53.676 54.000 0.047 0.000 0.950 72 D CB 1.669 42.480 40.800 0.017 0.000 1.197 72 D HN 0.697 nan 8.370 nan 0.000 0.550 73 T N -0.475 114.119 114.554 0.067 0.000 2.929 73 T HA -0.158 4.192 4.350 0.000 0.000 0.271 73 T C 1.638 176.351 174.700 0.022 0.000 1.085 73 T CA 1.430 63.577 62.100 0.078 0.000 1.125 73 T CB -0.106 68.819 68.868 0.096 0.000 0.874 73 T HN 0.236 nan 8.240 nan 0.000 0.494 74 S N 0.868 116.568 115.700 0.000 0.000 2.527 74 S HA 0.187 4.657 4.470 0.000 0.000 0.222 74 S C 1.645 176.207 174.600 -0.064 0.000 0.985 74 S CA -0.170 58.017 58.200 -0.022 0.000 0.921 74 S CB -0.205 62.989 63.200 -0.010 0.000 0.772 74 S HN 0.571 nan 8.310 nan 0.000 0.529 75 K N 0.617 120.964 120.400 -0.088 0.000 2.358 75 K HA 0.279 4.599 4.320 0.000 0.000 0.200 75 K C -0.461 175.970 176.600 -0.282 0.000 1.030 75 K CA -0.150 56.053 56.287 -0.139 0.000 1.097 75 K CB 0.119 32.562 32.500 -0.096 0.000 0.862 75 K HN 0.163 nan 8.250 nan 0.000 0.534 76 N N 2.669 121.146 118.700 -0.371 0.000 2.725 76 N HA -0.187 4.553 4.740 0.000 0.000 0.251 76 N C -1.361 173.453 175.510 -1.159 0.000 1.031 76 N CA 1.012 53.477 53.050 -0.975 0.000 0.720 76 N CB -0.892 36.968 38.487 -1.044 0.000 0.930 76 N HN 0.376 nan 8.380 nan 0.000 0.543 77 Q N -1.201 118.367 119.800 -0.387 0.000 2.421 77 Q HA 0.770 5.110 4.340 0.000 0.000 0.280 77 Q C -1.005 175.109 176.000 0.189 0.000 1.085 77 Q CA -0.909 54.846 55.803 -0.080 0.000 0.807 77 Q CB 2.839 31.541 28.738 -0.061 0.000 1.405 77 Q HN 0.023 nan 8.270 nan 0.000 0.419 78 V N 1.471 121.558 119.914 0.289 0.000 2.709 78 V HA 0.501 4.621 4.120 0.000 0.000 0.308 78 V C -0.900 175.402 176.094 0.346 0.000 1.062 78 V CA -0.704 61.789 62.300 0.322 0.000 0.901 78 V CB 2.178 34.230 31.823 0.381 0.000 1.003 78 V HN 0.527 nan 8.190 nan 0.000 0.425 79 V N 5.367 125.411 119.914 0.217 0.000 2.555 79 V HA 0.574 4.694 4.120 0.000 0.000 0.302 79 V C -0.697 175.358 176.094 -0.065 0.000 1.038 79 V CA -0.674 61.681 62.300 0.092 0.000 0.887 79 V CB 1.868 33.707 31.823 0.026 0.000 0.991 79 V HN 0.655 nan 8.190 nan 0.000 0.434 80 L N 5.967 126.971 121.223 -0.365 0.000 2.333 80 L HA 0.774 5.114 4.340 0.000 0.000 0.280 80 L C -0.628 175.995 176.870 -0.412 0.000 1.004 80 L CA 0.049 54.545 54.840 -0.574 0.000 0.820 80 L CB 1.809 43.042 42.059 -1.377 0.000 1.247 80 L HN 0.450 nan 8.230 nan 0.000 0.416 81 V N 5.326 125.082 119.914 -0.262 0.000 2.715 81 V HA 0.932 5.052 4.120 0.000 0.000 0.310 81 V C -0.534 175.440 176.094 -0.199 0.000 1.054 81 V CA -0.183 61.992 62.300 -0.208 0.000 0.928 81 V CB 1.983 33.725 31.823 -0.135 0.000 1.007 81 V HN 0.797 nan 8.190 nan 0.000 0.437 82 V N 0.591 120.487 119.914 -0.031 0.000 3.265 82 V HA 0.902 5.022 4.120 0.000 0.000 0.275 82 V C -0.813 175.278 176.094 -0.005 0.000 1.684 82 V CA -0.185 62.105 62.300 -0.018 0.000 1.032 82 V CB 1.378 33.185 31.823 -0.025 0.000 1.250 82 V HN 1.329 nan 8.190 nan 0.000 0.468 83 S N 0.303 116.010 115.700 0.011 0.000 2.651 83 S HA 0.802 5.272 4.470 0.000 0.000 0.279 83 S C -2.421 172.197 174.600 0.030 0.000 1.148 83 S CA -0.824 57.384 58.200 0.012 0.000 0.837 83 S CB 2.111 65.315 63.200 0.008 0.000 1.138 83 S HN 0.801 nan 8.310 nan 0.000 0.478 84 P HA -0.037 nan 4.420 nan 0.000 0.223 84 P C 1.434 178.766 177.300 0.053 0.000 1.144 84 P CA 0.709 63.833 63.100 0.040 0.000 0.783 84 P CB -0.257 31.452 31.700 0.015 0.000 0.771 85 V N 1.045 120.985 119.914 0.043 0.000 2.720 85 V HA -0.153 3.967 4.120 0.000 0.000 0.256 85 V C 1.783 177.921 176.094 0.073 0.000 1.082 85 V CA 1.798 64.128 62.300 0.049 0.000 1.101 85 V CB -1.139 30.706 31.823 0.038 0.000 0.693 85 V HN 0.136 nan 8.190 nan 0.000 0.479 86 D N -0.565 119.890 120.400 0.091 0.000 2.349 86 D HA 0.009 4.649 4.640 0.000 0.000 0.224 86 D C 0.904 177.330 176.300 0.210 0.000 1.029 86 D CA 0.280 54.371 54.000 0.152 0.000 0.879 86 D CB 0.054 40.938 40.800 0.139 0.000 0.906 86 D HN 0.349 nan 8.370 nan 0.000 0.528 87 T N 1.458 116.104 114.554 0.154 0.000 2.853 87 T HA 0.417 4.767 4.350 0.000 0.000 0.298 87 T C 0.268 175.060 174.700 0.152 0.000 0.978 87 T CA 0.057 62.261 62.100 0.172 0.000 1.152 87 T CB 0.989 69.946 68.868 0.148 0.000 0.914 87 T HN 0.174 nan 8.240 nan 0.000 0.539 88 A N 3.202 126.132 122.820 0.184 0.000 2.456 88 A HA 0.613 4.933 4.320 0.000 0.000 0.294 88 A C -0.539 177.074 177.584 0.048 0.000 1.057 88 A CA -0.976 51.084 52.037 0.038 0.000 0.623 88 A CB 0.719 19.615 19.000 -0.173 0.000 1.338 88 A HN 0.542 nan 8.150 nan 0.000 0.464 89 T N 1.341 115.838 114.554 -0.095 0.000 2.767 89 T HA 0.588 4.938 4.350 0.000 0.000 0.284 89 T C -1.368 173.105 174.700 -0.378 0.000 0.973 89 T CA 0.456 62.450 62.100 -0.177 0.000 0.996 89 T CB -0.064 68.641 68.868 -0.272 0.000 0.927 89 T HN 0.328 nan 8.240 nan 0.000 0.456 90 Y N 2.800 122.957 120.300 -0.238 0.000 2.328 90 Y HA 0.555 5.105 4.550 0.000 0.000 0.337 90 Y C -0.267 175.559 175.900 -0.124 0.000 1.008 90 Y CA -1.239 56.838 58.100 -0.038 0.000 1.129 90 Y CB 0.701 39.255 38.460 0.155 0.000 1.185 90 Y HN 0.534 nan 8.280 nan 0.000 0.476 91 F N 2.293 122.439 119.950 0.327 0.000 2.495 91 F HA 0.593 5.120 4.527 -0.000 0.000 0.327 91 F C 0.002 175.706 175.800 -0.159 0.000 1.103 91 F CA -1.225 56.876 58.000 0.169 0.000 0.949 91 F CB 1.084 40.280 39.000 0.327 0.000 1.142 91 F HN 0.490 nan 8.300 nan 0.000 0.457 92 c N 1.079 119.487 118.600 -0.321 0.000 2.365 92 c HA 1.012 5.582 4.570 0.000 0.000 0.349 92 c C -0.161 173.619 174.090 -0.516 0.000 1.191 92 c CA -0.722 55.068 56.329 -0.898 0.000 2.114 92 c CB 0.517 42.196 42.510 -1.385 0.000 2.367 92 c HN 1.124 nan 8.230 nan 0.000 0.530 93 A N 0.913 123.364 122.820 -0.615 0.000 2.572 93 A HA 0.690 5.010 4.320 0.000 0.000 0.295 93 A C -1.096 176.227 177.584 -0.436 0.000 1.072 93 A CA -0.325 51.356 52.037 -0.593 0.000 0.691 93 A CB 0.979 19.261 19.000 -1.197 0.000 1.291 93 A HN 1.181 nan 8.150 nan 0.000 0.404 94 H N 1.830 120.628 119.070 -0.452 0.000 2.502 94 H HA 0.569 5.125 4.556 0.000 0.000 0.327 94 H C -0.604 174.476 175.328 -0.414 0.000 1.099 94 H CA -0.146 55.594 56.048 -0.514 0.000 1.323 94 H CB 0.882 30.247 29.762 -0.662 0.000 1.450 94 H HN 0.730 nan 8.280 nan 0.000 0.502 95 R N 4.961 124.902 120.500 -0.932 0.000 2.439 95 R HA 0.305 4.645 4.340 0.000 0.000 0.310 95 R C -0.355 175.434 176.300 -0.851 0.000 0.955 95 R CA -0.802 54.913 56.100 -0.641 0.000 0.853 95 R CB 1.144 31.235 30.300 -0.350 0.000 1.171 95 R HN 0.746 nan 8.270 nan 0.000 0.449 96 R N 1.336 121.526 120.500 -0.515 0.000 2.738 96 R HA 0.179 4.519 4.340 0.000 0.000 0.268 96 R C 0.539 176.741 176.300 -0.164 0.000 1.062 96 R CA 0.239 56.172 56.100 -0.279 0.000 1.158 96 R CB 0.680 30.950 30.300 -0.049 0.000 1.046 96 R HN 0.728 nan 8.270 nan 0.000 0.493 97 G N 1.550 110.304 108.800 -0.076 0.000 2.522 97 G HA2 0.363 4.323 3.960 0.000 0.000 0.304 97 G HA3 0.363 4.323 3.960 0.000 0.000 0.304 97 G C -2.256 172.664 174.900 0.034 0.000 1.210 97 G CA -1.169 43.917 45.100 -0.023 0.000 0.960 97 G HN 0.385 nan 8.290 nan 0.000 0.497 98 P HA 0.109 nan 4.420 nan 0.000 0.272 98 P C 0.390 177.744 177.300 0.090 0.000 1.240 98 P CA -0.045 63.103 63.100 0.080 0.000 0.791 98 P CB 0.514 32.277 31.700 0.106 0.000 0.978 99 T N 0.680 115.266 114.554 0.053 0.000 3.745 99 T HA 0.056 4.406 4.350 0.000 0.000 0.253 99 T C 0.740 175.460 174.700 0.033 0.000 1.088 99 T CA 0.513 62.637 62.100 0.040 0.000 0.969 99 T CB -0.902 67.979 68.868 0.022 0.000 1.075 99 T HN 0.200 nan 8.240 nan 0.000 0.608 100 M N 3.038 122.675 119.600 0.062 0.000 2.151 100 M HA 0.172 4.653 4.480 0.000 0.000 0.349 100 M C 0.991 177.381 176.300 0.149 0.000 1.284 100 M CA -1.243 54.035 55.300 -0.036 0.000 1.173 100 M CB 0.704 33.166 32.600 -0.229 0.000 1.469 100 M HN 0.185 nan 8.290 nan 0.000 0.439 101 D N 2.119 122.576 120.400 0.094 0.000 2.277 101 D HA -0.009 4.631 4.640 0.000 0.000 0.208 101 D C 0.106 176.525 176.300 0.199 0.000 0.962 101 D CA 0.645 54.736 54.000 0.152 0.000 0.865 101 D CB 0.368 41.231 40.800 0.105 0.000 0.939 101 D HN 0.303 nan 8.370 nan 0.000 0.510 102 V N 0.276 120.300 119.914 0.183 0.000 2.623 102 V HA 0.377 4.497 4.120 0.000 0.000 0.304 102 V C -1.270 174.947 176.094 0.207 0.000 1.054 102 V CA -1.061 61.354 62.300 0.192 0.000 0.882 102 V CB 1.598 33.441 31.823 0.034 0.000 1.002 102 V HN 0.016 nan 8.190 nan 0.000 0.424 103 W N 1.818 123.101 121.300 -0.029 0.000 2.639 103 W HA 0.787 5.447 4.660 0.000 0.000 0.347 103 W C 0.738 177.276 176.519 0.032 0.000 1.067 103 W CA -0.550 56.780 57.345 -0.025 0.000 1.218 103 W CB 1.552 30.956 29.460 -0.094 0.000 1.393 103 W HN 0.777 nan 8.180 nan 0.000 0.557 104 G N 0.271 109.247 108.800 0.294 0.000 2.580 104 G HA2 0.257 4.217 3.960 0.000 0.000 0.278 104 G HA3 0.257 4.217 3.960 0.000 0.000 0.278 104 G C 0.581 175.684 174.900 0.339 0.000 1.212 104 G CA -0.458 44.785 45.100 0.239 0.000 0.939 104 G HN 0.640 nan 8.290 nan 0.000 0.513 105 Q N -0.617 119.329 119.800 0.244 0.000 2.226 105 Q HA 0.245 4.585 4.340 0.000 0.000 0.204 105 Q C 1.073 177.252 176.000 0.299 0.000 0.975 105 Q CA 0.676 56.623 55.803 0.241 0.000 0.866 105 Q CB -0.238 28.585 28.738 0.143 0.000 0.915 105 Q HN 1.505 nan 8.270 nan 0.000 0.440 106 G N 1.158 110.094 108.800 0.226 0.000 2.719 106 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 106 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 106 G C -1.292 173.559 174.900 -0.082 0.000 1.201 106 G CA -0.299 44.736 45.100 -0.110 0.000 0.768 106 G HN 0.413 nan 8.290 nan 0.000 0.629 107 I N 1.507 122.026 120.570 -0.084 0.000 2.447 107 I HA 0.578 4.748 4.170 0.000 0.000 0.287 107 I C 0.392 176.526 176.117 0.028 0.000 1.023 107 I CA -0.723 60.585 61.300 0.012 0.000 1.083 107 I CB 1.637 39.685 38.000 0.080 0.000 1.245 107 I HN 0.611 nan 8.210 nan 0.000 0.434 108 T N 6.703 121.269 114.554 0.019 0.000 2.794 108 T HA 0.367 4.717 4.350 0.000 0.000 0.296 108 T C -0.340 174.408 174.700 0.079 0.000 0.949 108 T CA -0.205 61.925 62.100 0.049 0.000 1.101 108 T CB 0.946 69.828 68.868 0.023 0.000 0.905 108 T HN 0.309 nan 8.240 nan 0.000 0.516 109 V N 4.087 124.085 119.914 0.140 0.000 2.531 109 V HA 0.449 4.569 4.120 0.000 0.000 0.301 109 V C 0.153 176.326 176.094 0.132 0.000 1.034 109 V CA -0.828 61.532 62.300 0.101 0.000 0.865 109 V CB 2.149 33.985 31.823 0.021 0.000 0.995 109 V HN 0.921 nan 8.190 nan 0.000 0.424 110 T N 5.934 120.554 114.554 0.109 0.000 2.797 110 T HA 0.681 5.031 4.350 0.000 0.000 0.279 110 T C -0.527 174.258 174.700 0.142 0.000 0.991 110 T CA -0.218 61.972 62.100 0.152 0.000 0.979 110 T CB 1.280 70.257 68.868 0.182 0.000 0.943 110 T HN 0.310 nan 8.240 nan 0.000 0.444 111 I N 3.003 123.655 120.570 0.137 0.000 2.328 111 I HA 0.597 4.767 4.170 0.000 0.000 0.287 111 I C 0.171 176.349 176.117 0.102 0.000 1.012 111 I CA 0.136 61.494 61.300 0.097 0.000 1.195 111 I CB 1.408 39.447 38.000 0.064 0.000 1.350 111 I HN 0.578 nan 8.210 nan 0.000 0.464 112 S N 2.993 118.749 115.700 0.095 0.000 2.552 112 S HA 0.439 4.909 4.470 0.000 0.000 0.272 112 S C 0.248 174.822 174.600 -0.044 0.000 1.150 112 S CA -0.120 58.093 58.200 0.022 0.000 0.849 112 S CB 1.207 64.446 63.200 0.065 0.000 1.113 112 S HN 0.566 nan 8.310 nan 0.000 0.458 113 S N 1.393 117.019 115.700 -0.124 0.000 2.554 113 S HA 0.258 4.728 4.470 0.000 0.000 0.226 113 S C 0.492 174.964 174.600 -0.212 0.000 0.980 113 S CA -0.250 57.878 58.200 -0.120 0.000 0.939 113 S CB -0.137 63.011 63.200 -0.086 0.000 0.832 113 S HN 0.671 nan 8.310 nan 0.000 0.486 114 T N 3.358 117.651 114.554 -0.434 0.000 2.926 114 T HA 0.311 4.661 4.350 0.000 0.000 0.307 114 T C 0.218 174.646 174.700 -0.454 0.000 1.059 114 T CA 0.104 61.842 62.100 -0.604 0.000 1.122 114 T CB 0.906 69.069 68.868 -1.175 0.000 0.972 114 T HN 0.312 nan 8.240 nan 0.000 0.545 115 S N 1.680 117.258 115.700 -0.204 0.000 2.616 115 S HA 0.330 4.800 4.470 0.000 0.000 0.277 115 S C 0.556 175.253 174.600 0.162 0.000 1.234 115 S CA -0.867 57.334 58.200 0.001 0.000 1.028 115 S CB 0.892 64.099 63.200 0.012 0.000 0.988 115 S HN 0.722 nan 8.310 nan 0.000 0.522 116 T N 3.153 117.864 114.554 0.262 0.000 2.934 116 T HA 0.157 4.507 4.350 0.000 0.000 0.306 116 T C 0.051 174.915 174.700 0.274 0.000 1.042 116 T CA 0.530 62.835 62.100 0.341 0.000 1.145 116 T CB -0.126 68.874 68.868 0.221 0.000 0.982 116 T HN 0.499 nan 8.240 nan 0.000 0.544 117 K N 1.572 122.187 120.400 0.358 0.000 2.561 117 K HA 0.496 4.816 4.320 0.000 0.000 0.254 117 K C -0.106 176.663 176.600 0.283 0.000 0.942 117 K CA -0.711 55.733 56.287 0.262 0.000 0.818 117 K CB 1.491 34.103 32.500 0.187 0.000 1.306 117 K HN 0.735 nan 8.250 nan 0.000 0.435 118 G N 3.657 112.588 108.800 0.219 0.000 2.503 118 G HA2 0.367 4.327 3.960 0.000 0.000 0.257 118 G HA3 0.367 4.327 3.960 0.000 0.000 0.257 118 G C -2.373 172.555 174.900 0.047 0.000 1.214 118 G CA -0.978 44.223 45.100 0.168 0.000 0.839 118 G HN 0.434 nan 8.290 nan 0.000 0.559 119 P HA 0.264 nan 4.420 nan 0.000 0.276 119 P C -0.517 176.737 177.300 -0.078 0.000 1.261 119 P CA -0.387 62.704 63.100 -0.016 0.000 0.800 119 P CB 1.427 33.067 31.700 -0.101 0.000 1.066 120 S N -0.290 115.329 115.700 -0.134 0.000 2.473 120 S HA 0.424 4.894 4.470 0.000 0.000 0.307 120 S C -0.375 173.878 174.600 -0.578 0.000 1.094 120 S CA -0.602 57.385 58.200 -0.355 0.000 1.070 120 S CB 0.966 63.949 63.200 -0.362 0.000 1.019 120 S HN 0.174 nan 8.310 nan 0.000 0.480 121 V N 4.397 123.946 119.914 -0.608 0.000 2.398 121 V HA 0.595 4.715 4.120 0.000 0.000 0.286 121 V C -1.086 174.652 176.094 -0.594 0.000 1.026 121 V CA -0.530 61.488 62.300 -0.470 0.000 0.868 121 V CB 0.654 32.331 31.823 -0.243 0.000 0.982 121 V HN 0.734 nan 8.190 nan 0.000 0.443 122 F N 5.438 125.408 119.950 0.033 0.000 2.546 122 F HA 0.672 5.200 4.527 0.000 0.000 0.320 122 F C -2.231 173.602 175.800 0.056 0.000 1.076 122 F CA -2.751 55.273 58.000 0.040 0.000 0.928 122 F CB 2.150 41.175 39.000 0.041 0.000 1.189 122 F HN 0.284 nan 8.300 nan 0.000 0.465 123 P HA 0.326 nan 4.420 nan 0.000 0.282 123 P C -0.978 176.428 177.300 0.177 0.000 1.249 123 P CA -0.296 62.919 63.100 0.191 0.000 0.806 123 P CB 1.743 33.539 31.700 0.159 0.000 0.984 124 L N 1.873 123.199 121.223 0.172 0.000 2.435 124 L HA 0.411 4.751 4.340 0.000 0.000 0.253 124 L C 0.807 177.742 176.870 0.108 0.000 1.087 124 L CA -0.837 54.082 54.840 0.131 0.000 0.950 124 L CB 0.610 42.754 42.059 0.140 0.000 1.304 124 L HN 0.391 nan 8.230 nan 0.000 0.453 125 A N 3.535 126.409 122.820 0.091 0.000 2.498 125 A HA 0.441 4.761 4.320 0.000 0.000 0.239 125 A C -2.229 175.381 177.584 0.045 0.000 1.068 125 A CA -0.688 51.394 52.037 0.074 0.000 0.766 125 A CB -0.382 18.659 19.000 0.068 0.000 1.003 125 A HN 0.324 nan 8.150 nan 0.000 0.497 126 P HA 0.365 nan 4.420 nan 0.000 0.274 126 P C -0.109 177.200 177.300 0.015 0.000 1.231 126 P CA 0.031 63.133 63.100 0.004 0.000 0.790 126 P CB 1.176 32.869 31.700 -0.012 0.000 0.951 127 S N -0.842 114.862 115.700 0.008 0.000 2.703 127 S HA 0.297 4.767 4.470 0.000 0.000 0.273 127 S C 0.973 175.577 174.600 0.006 0.000 1.178 127 S CA 0.096 58.302 58.200 0.011 0.000 0.838 127 S CB 0.271 63.479 63.200 0.013 0.000 1.178 127 S HN 0.301 nan 8.310 nan 0.000 0.494 128 S N 0.486 116.190 115.700 0.007 0.000 2.423 128 S HA 0.021 4.491 4.470 0.000 0.000 0.231 128 S C 1.249 175.851 174.600 0.003 0.000 1.014 128 S CA 0.541 58.743 58.200 0.004 0.000 0.965 128 S CB -0.509 62.694 63.200 0.005 0.000 0.785 128 S HN 0.578 nan 8.310 nan 0.000 0.495 129 K N 1.808 122.210 120.400 0.003 0.000 2.487 129 K HA 0.176 4.497 4.320 0.000 0.000 0.192 129 K C 1.363 177.964 176.600 0.002 0.000 1.027 129 K CA 0.783 57.071 56.287 0.002 0.000 1.054 129 K CB 0.120 32.622 32.500 0.003 0.000 0.824 129 K HN 0.638 nan 8.250 nan 0.000 0.510 130 S N -1.074 114.626 115.700 0.000 0.000 2.754 130 S HA 0.180 4.650 4.470 0.000 0.000 0.247 130 S C 0.173 174.767 174.600 -0.011 0.000 1.031 130 S CA -0.658 57.540 58.200 -0.003 0.000 1.014 130 S CB 0.439 63.636 63.200 -0.003 0.000 0.918 130 S HN -0.132 nan 8.310 nan 0.000 0.519 131 T N 1.999 116.548 114.554 -0.008 0.000 2.855 131 T HA 0.646 4.996 4.350 0.000 0.000 0.281 131 T C -0.806 173.890 174.700 -0.007 0.000 1.007 131 T CA -0.511 61.583 62.100 -0.010 0.000 1.009 131 T CB 1.676 70.540 68.868 -0.007 0.000 0.983 131 T HN 0.190 nan 8.240 nan 0.000 0.455 132 S N 2.095 117.790 115.700 -0.009 0.000 2.652 132 S HA 0.597 5.067 4.470 0.000 0.000 0.252 132 S C 0.650 175.246 174.600 -0.006 0.000 1.219 132 S CA 0.392 58.589 58.200 -0.005 0.000 1.151 132 S CB -0.444 62.754 63.200 -0.003 0.000 1.080 132 S HN 1.302 nan 8.310 nan 0.000 0.481 133 G N 4.043 112.841 108.800 -0.003 0.000 2.531 133 G HA2 -0.225 3.735 3.960 0.000 0.000 0.274 133 G HA3 -0.225 3.735 3.960 0.000 0.000 0.274 133 G C 0.747 175.645 174.900 -0.003 0.000 1.159 133 G CA 0.094 45.193 45.100 -0.003 0.000 0.969 133 G HN 1.605 nan 8.290 nan 0.000 0.554 134 G N 0.134 108.932 108.800 -0.004 0.000 3.314 134 G HA2 0.480 4.440 3.960 0.000 0.000 0.238 134 G HA3 0.480 4.440 3.960 0.000 0.000 0.238 134 G C 0.380 175.275 174.900 -0.008 0.000 1.184 134 G CA 1.476 46.574 45.100 -0.003 0.000 0.806 134 G HN 0.915 nan 8.290 nan 0.000 0.536 135 T N 0.338 114.884 114.554 -0.014 0.000 2.856 135 T HA 0.697 5.047 4.350 0.000 0.000 0.283 135 T C -0.416 174.264 174.700 -0.033 0.000 1.008 135 T CA -0.201 61.884 62.100 -0.026 0.000 0.997 135 T CB 2.062 70.913 68.868 -0.028 0.000 0.992 135 T HN 0.282 nan 8.240 nan 0.000 0.454 136 A N 1.561 124.347 122.820 -0.055 0.000 2.401 136 A HA 0.916 5.236 4.320 0.000 0.000 0.310 136 A C -0.596 176.926 177.584 -0.104 0.000 1.075 136 A CA -0.862 51.137 52.037 -0.064 0.000 0.746 136 A CB 1.303 20.268 19.000 -0.059 0.000 1.277 136 A HN 1.050 nan 8.150 nan 0.000 0.425 137 A N 1.038 123.809 122.820 -0.083 0.000 2.325 137 A HA 0.876 5.196 4.320 0.000 0.000 0.333 137 A C -0.548 176.974 177.584 -0.103 0.000 1.155 137 A CA -0.347 51.632 52.037 -0.096 0.000 0.814 137 A CB 0.507 19.486 19.000 -0.034 0.000 1.206 137 A HN 2.112 nan 8.150 nan 0.000 0.482 138 L N -1.065 120.068 121.223 -0.150 0.000 2.720 138 L HA 1.063 5.403 4.340 0.000 0.000 0.261 138 L C -0.094 176.736 176.870 -0.067 0.000 1.046 138 L CA 0.087 54.866 54.840 -0.102 0.000 0.886 138 L CB 1.324 43.282 42.059 -0.169 0.000 1.493 138 L HN 1.534 nan 8.230 nan 0.000 0.407 139 G N -1.380 107.500 108.800 0.133 0.000 2.341 139 G HA2 0.530 4.490 3.960 0.000 0.000 0.299 139 G HA3 0.530 4.490 3.960 0.000 0.000 0.299 139 G C -2.015 173.165 174.900 0.466 0.000 1.274 139 G CA -0.200 45.131 45.100 0.384 0.000 0.853 139 G HN 0.829 nan 8.290 nan 0.000 0.493 140 c N -0.591 118.276 118.600 0.445 0.000 2.563 140 c HA 0.777 5.347 4.570 0.000 0.000 0.314 140 c C -0.562 173.650 174.090 0.204 0.000 1.199 140 c CA -0.509 55.959 56.329 0.232 0.000 1.564 140 c CB 0.951 43.482 42.510 0.036 0.000 2.173 140 c HN 0.797 nan 8.230 nan 0.000 0.485 141 L N 4.187 125.520 121.223 0.182 0.000 2.294 141 L HA 0.659 4.999 4.340 0.000 0.000 0.283 141 L C -0.697 176.264 176.870 0.152 0.000 1.015 141 L CA 0.132 55.092 54.840 0.200 0.000 0.831 141 L CB 1.104 43.321 42.059 0.262 0.000 1.217 141 L HN 0.497 nan 8.230 nan 0.000 0.420 142 V N 5.697 125.693 119.914 0.137 0.000 2.334 142 V HA 0.428 4.548 4.120 0.000 0.000 0.267 142 V C 0.144 176.368 176.094 0.217 0.000 1.040 142 V CA -0.534 61.822 62.300 0.093 0.000 0.866 142 V CB 0.725 32.571 31.823 0.039 0.000 1.019 142 V HN 0.760 nan 8.190 nan 0.000 0.468 143 K N 3.150 123.661 120.400 0.185 0.000 2.259 143 K HA 0.460 4.780 4.320 0.000 0.000 0.249 143 K C -0.863 175.857 176.600 0.200 0.000 0.942 143 K CA -0.568 55.856 56.287 0.228 0.000 0.816 143 K CB 1.187 33.866 32.500 0.299 0.000 1.155 143 K HN 0.623 nan 8.250 nan 0.000 0.428 144 D N 2.278 122.760 120.400 0.136 0.000 3.133 144 D HA -0.221 4.419 4.640 0.000 0.000 0.239 144 D C -1.322 175.058 176.300 0.132 0.000 1.136 144 D CA 1.312 55.361 54.000 0.081 0.000 0.898 144 D CB -1.351 39.505 40.800 0.092 0.000 0.959 144 D HN 0.517 nan 8.370 nan 0.000 0.415 145 Y N -1.210 119.125 120.300 0.058 0.000 2.609 145 Y HA 0.825 5.375 4.550 -0.000 0.000 0.342 145 Y C -1.285 174.752 175.900 0.229 0.000 1.058 145 Y CA -1.821 56.269 58.100 -0.016 0.000 1.055 145 Y CB 1.653 39.907 38.460 -0.345 0.000 1.292 145 Y HN 0.015 nan 8.280 nan 0.000 0.476 146 F N 3.206 123.307 119.950 0.252 0.000 2.669 146 F HA 0.646 5.173 4.527 -0.000 0.000 0.315 146 F C -3.089 172.973 175.800 0.437 0.000 1.109 146 F CA -1.685 56.516 58.000 0.336 0.000 1.028 146 F CB 2.344 41.459 39.000 0.191 0.000 1.287 146 F HN 0.481 nan 8.300 nan 0.000 0.452 147 P HA 0.277 nan 4.420 nan 0.000 0.325 147 P C -0.995 176.241 177.300 -0.106 0.000 1.298 147 P CA -0.251 62.336 63.100 -0.854 0.000 0.771 147 P CB 1.268 32.323 31.700 -1.075 0.000 1.389 148 E N 0.134 120.134 120.200 -0.332 0.000 2.392 148 E HA 0.228 4.579 4.350 0.000 0.000 0.256 148 E C -1.709 174.847 176.600 -0.073 0.000 1.145 148 E CA -0.826 55.473 56.400 -0.168 0.000 0.929 148 E CB -0.268 29.203 29.700 -0.381 0.000 0.998 148 E HN 0.449 nan 8.360 nan 0.000 0.442 149 P HA 0.445 nan 4.420 nan 0.000 0.310 149 P C -1.022 176.278 177.300 0.001 0.000 1.292 149 P CA -0.640 62.456 63.100 -0.008 0.000 0.861 149 P CB 1.503 33.179 31.700 -0.039 0.000 1.337 150 V N -0.283 119.579 119.914 -0.088 0.000 2.841 150 V HA 0.506 4.626 4.120 0.000 0.000 0.310 150 V C 0.030 176.058 176.094 -0.111 0.000 1.090 150 V CA -0.418 61.768 62.300 -0.191 0.000 0.930 150 V CB 2.079 33.580 31.823 -0.538 0.000 1.014 150 V HN 0.871 nan 8.190 nan 0.000 0.425 151 T N 1.189 115.684 114.554 -0.099 0.000 2.888 151 T HA 0.878 5.228 4.350 0.000 0.000 0.284 151 T C -0.908 173.739 174.700 -0.088 0.000 1.017 151 T CA -0.740 61.319 62.100 -0.069 0.000 1.022 151 T CB 1.830 70.665 68.868 -0.055 0.000 1.013 151 T HN 0.411 nan 8.240 nan 0.000 0.465 152 V N 2.297 122.171 119.914 -0.066 0.000 2.760 152 V HA 0.812 4.932 4.120 0.000 0.000 0.309 152 V C -0.150 175.898 176.094 -0.078 0.000 1.077 152 V CA -0.776 61.460 62.300 -0.107 0.000 0.910 152 V CB 1.927 33.699 31.823 -0.086 0.000 1.008 152 V HN 1.341 nan 8.190 nan 0.000 0.424 153 S N 2.149 117.755 115.700 -0.156 0.000 2.661 153 S HA 0.846 5.316 4.470 0.000 0.000 0.285 153 S C -1.899 172.578 174.600 -0.206 0.000 1.138 153 S CA -0.815 57.350 58.200 -0.057 0.000 0.855 153 S CB 2.019 65.205 63.200 -0.022 0.000 1.136 153 S HN 0.534 nan 8.310 nan 0.000 0.484 154 W N 0.812 122.122 121.300 0.017 0.000 2.656 154 W HA 0.556 5.216 4.660 0.000 0.000 0.327 154 W C -0.281 176.263 176.519 0.042 0.000 1.041 154 W CA -0.216 57.154 57.345 0.041 0.000 1.229 154 W CB 0.976 30.469 29.460 0.055 0.000 1.397 154 W HN 0.835 nan 8.180 nan 0.000 0.479 155 N N 1.994 120.838 118.700 0.241 0.000 2.705 155 N HA -0.237 4.503 4.740 0.000 0.000 0.255 155 N C 0.191 175.749 175.510 0.079 0.000 1.008 155 N CA 1.635 54.772 53.050 0.145 0.000 0.742 155 N CB -1.647 36.939 38.487 0.164 0.000 0.906 155 N HN 0.547 nan 8.380 nan 0.000 0.541 156 S N -2.700 113.022 115.700 0.037 0.000 3.521 156 S HA -0.169 4.301 4.470 0.000 0.000 0.328 156 S C 1.398 176.016 174.600 0.029 0.000 1.165 156 S CA 1.889 60.098 58.200 0.015 0.000 0.941 156 S CB -1.498 61.706 63.200 0.007 0.000 0.951 156 S HN 1.639 nan 8.310 nan 0.000 0.539 157 G N -0.545 108.290 108.800 0.058 0.000 2.194 157 G HA2 -0.135 3.825 3.960 0.000 0.000 0.236 157 G HA3 -0.135 3.825 3.960 0.000 0.000 0.236 157 G C 0.898 175.837 174.900 0.066 0.000 0.987 157 G CA 0.890 46.026 45.100 0.059 0.000 0.635 157 G HN 1.649 nan 8.290 nan 0.000 0.520 158 A N -0.779 122.083 122.820 0.071 0.000 1.969 158 A HA 0.486 4.806 4.320 0.000 0.000 0.218 158 A C 1.270 178.900 177.584 0.076 0.000 1.169 158 A CA 1.803 53.876 52.037 0.060 0.000 0.635 158 A CB -0.009 19.021 19.000 0.051 0.000 0.810 158 A HN 1.408 nan 8.150 nan 0.000 0.445 159 L N 0.607 121.905 121.223 0.124 0.000 2.280 159 L HA 0.516 4.856 4.340 0.000 0.000 0.287 159 L C 0.742 177.674 176.870 0.102 0.000 1.023 159 L CA 0.880 55.791 54.840 0.120 0.000 0.819 159 L CB 1.460 43.631 42.059 0.188 0.000 1.212 159 L HN 0.278 nan 8.230 nan 0.000 0.420 160 T N -0.806 113.769 114.554 0.034 0.000 3.057 160 T HA 0.163 4.513 4.350 0.000 0.000 0.254 160 T C 0.775 175.440 174.700 -0.057 0.000 0.965 160 T CA 0.450 62.555 62.100 0.010 0.000 0.978 160 T CB -0.218 68.658 68.868 0.014 0.000 1.169 160 T HN 0.494 nan 8.240 nan 0.000 0.489 161 S N 0.989 116.652 115.700 -0.061 0.000 2.533 161 S HA 0.440 4.910 4.470 0.000 0.000 0.282 161 S C 1.611 176.115 174.600 -0.160 0.000 1.304 161 S CA 0.771 58.915 58.200 -0.094 0.000 1.063 161 S CB -0.441 62.722 63.200 -0.061 0.000 0.881 161 S HN 1.472 nan 8.310 nan 0.000 0.493 162 G N 2.974 111.641 108.800 -0.221 0.000 2.179 162 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 162 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 162 G C 0.106 174.725 174.900 -0.468 0.000 0.977 162 G CA 0.126 45.039 45.100 -0.311 0.000 0.641 162 G HN 0.983 nan 8.290 nan 0.000 0.533 163 V N 2.072 121.735 119.914 -0.419 0.000 2.649 163 V HA 0.556 4.676 4.120 0.000 0.000 0.292 163 V C 0.175 176.001 176.094 -0.448 0.000 1.055 163 V CA -0.426 61.651 62.300 -0.372 0.000 1.023 163 V CB 1.431 33.159 31.823 -0.159 0.000 0.992 163 V HN 0.356 nan 8.190 nan 0.000 0.480 164 H N 1.950 120.942 119.070 -0.130 0.000 3.078 164 H HA 0.349 4.905 4.556 -0.000 0.000 0.319 164 H C -0.491 174.668 175.328 -0.281 0.000 0.995 164 H CA -0.451 55.438 56.048 -0.265 0.000 1.417 164 H CB 1.775 31.302 29.762 -0.391 0.000 1.598 164 H HN 0.548 nan 8.280 nan 0.000 0.515 165 T N 5.055 119.557 114.554 -0.087 0.000 2.753 165 T HA 0.286 4.636 4.350 0.000 0.000 0.297 165 T C 0.423 175.060 174.700 -0.105 0.000 0.981 165 T CA -0.459 61.643 62.100 0.003 0.000 0.956 165 T CB -0.064 68.853 68.868 0.082 0.000 0.936 165 T HN 0.154 nan 8.240 nan 0.000 0.463 166 F N 3.850 123.874 119.950 0.123 0.000 2.410 166 F HA 0.352 4.879 4.527 0.000 0.000 0.334 166 F C -1.596 174.259 175.800 0.091 0.000 1.134 166 F CA -2.260 55.795 58.000 0.093 0.000 1.227 166 F CB -0.116 38.934 39.000 0.084 0.000 1.194 166 F HN 0.336 nan 8.300 nan 0.000 0.571 167 P HA 0.171 nan 4.420 nan 0.000 0.268 167 P C -0.839 176.584 177.300 0.205 0.000 1.205 167 P CA -0.258 62.947 63.100 0.175 0.000 0.771 167 P CB 0.534 32.319 31.700 0.142 0.000 0.858 168 A N 2.582 125.513 122.820 0.185 0.000 2.406 168 A HA 0.449 4.769 4.320 0.000 0.000 0.243 168 A C 0.146 177.861 177.584 0.218 0.000 1.082 168 A CA -0.113 52.057 52.037 0.222 0.000 0.786 168 A CB -0.115 19.026 19.000 0.234 0.000 1.029 168 A HN 0.469 nan 8.150 nan 0.000 0.495 169 V N -0.230 119.811 119.914 0.212 0.000 2.769 169 V HA 0.726 4.846 4.120 0.000 0.000 0.312 169 V C -0.506 175.663 176.094 0.125 0.000 1.061 169 V CA -1.078 61.316 62.300 0.157 0.000 0.931 169 V CB 1.428 33.298 31.823 0.079 0.000 1.010 169 V HN 0.910 nan 8.190 nan 0.000 0.433 170 L N 3.837 125.075 121.223 0.025 0.000 2.265 170 L HA 0.527 4.867 4.340 0.000 0.000 0.288 170 L C 0.291 177.064 176.870 -0.161 0.000 1.058 170 L CA 0.397 55.089 54.840 -0.248 0.000 0.809 170 L CB 0.868 42.766 42.059 -0.269 0.000 1.179 170 L HN 0.921 nan 8.230 nan 0.000 0.429 171 Q N 2.036 121.724 119.800 -0.186 0.000 2.256 171 Q HA 0.254 4.594 4.340 0.000 0.000 0.232 171 Q C 1.176 177.107 176.000 -0.116 0.000 0.965 171 Q CA 0.184 55.919 55.803 -0.113 0.000 0.908 171 Q CB 0.775 29.459 28.738 -0.090 0.000 1.209 171 Q HN 0.800 nan 8.270 nan 0.000 0.489 172 S N -0.601 115.051 115.700 -0.079 0.000 2.500 172 S HA -0.164 4.306 4.470 0.000 0.000 0.239 172 S C 1.683 176.233 174.600 -0.083 0.000 0.989 172 S CA 1.103 59.260 58.200 -0.072 0.000 0.951 172 S CB -0.324 62.846 63.200 -0.050 0.000 0.759 172 S HN 0.661 nan 8.310 nan 0.000 0.523 173 S N 0.568 116.213 115.700 -0.091 0.000 2.489 173 S HA 0.408 4.878 4.470 0.000 0.000 0.228 173 S C 1.702 176.221 174.600 -0.136 0.000 0.995 173 S CA 0.529 58.672 58.200 -0.094 0.000 0.934 173 S CB -0.546 62.609 63.200 -0.074 0.000 0.771 173 S HN 1.338 nan 8.310 nan 0.000 0.522 174 G N 0.426 109.120 108.800 -0.176 0.000 2.179 174 G HA2 -0.178 3.782 3.960 0.000 0.000 0.220 174 G HA3 -0.178 3.782 3.960 0.000 0.000 0.220 174 G C -0.142 174.579 174.900 -0.299 0.000 0.990 174 G CA 0.071 45.025 45.100 -0.244 0.000 0.646 174 G HN 0.506 nan 8.290 nan 0.000 0.517 175 L N 0.243 121.323 121.223 -0.239 0.000 2.334 175 L HA 0.700 5.040 4.340 0.000 0.000 0.275 175 L C 0.644 177.311 176.870 -0.338 0.000 1.036 175 L CA -1.504 53.220 54.840 -0.193 0.000 0.807 175 L CB 0.862 42.869 42.059 -0.088 0.000 1.231 175 L HN 0.084 nan 8.230 nan 0.000 0.438 176 Y N 0.447 120.548 120.300 -0.332 0.000 2.334 176 Y HA 0.473 5.023 4.550 0.000 0.000 0.325 176 Y C 0.598 176.163 175.900 -0.558 0.000 1.308 176 Y CA 0.065 57.846 58.100 -0.532 0.000 1.389 176 Y CB 1.631 39.566 38.460 -0.874 0.000 1.328 176 Y HN 0.501 nan 8.280 nan 0.000 0.532 177 S N 1.465 117.128 115.700 -0.061 0.000 2.542 177 S HA 0.725 5.196 4.470 0.000 0.000 0.276 177 S C -2.028 172.709 174.600 0.228 0.000 1.148 177 S CA -0.706 57.570 58.200 0.127 0.000 0.886 177 S CB 0.406 63.657 63.200 0.084 0.000 1.109 177 S HN 0.648 nan 8.310 nan 0.000 0.458 178 L N 1.245 122.645 121.223 0.294 0.000 2.600 178 L HA 1.033 5.373 4.340 0.000 0.000 0.257 178 L C -0.669 176.342 176.870 0.236 0.000 1.048 178 L CA -0.576 54.420 54.840 0.261 0.000 0.869 178 L CB 1.451 43.684 42.059 0.290 0.000 1.482 178 L HN 0.690 nan 8.230 nan 0.000 0.408 179 S N -0.429 115.433 115.700 0.269 0.000 2.570 179 S HA 0.886 5.356 4.470 0.000 0.000 0.286 179 S C -0.810 174.043 174.600 0.421 0.000 1.099 179 S CA -0.286 58.083 58.200 0.283 0.000 0.913 179 S CB 1.627 64.950 63.200 0.205 0.000 1.085 179 S HN 1.175 nan 8.310 nan 0.000 0.480 180 S N 0.980 116.915 115.700 0.391 0.000 2.561 180 S HA 0.742 5.212 4.470 0.000 0.000 0.303 180 S C -0.587 174.314 174.600 0.501 0.000 1.110 180 S CA -0.343 58.124 58.200 0.445 0.000 1.034 180 S CB 0.632 64.090 63.200 0.429 0.000 1.010 180 S HN 1.737 nan 8.310 nan 0.000 0.482 181 V N 2.359 122.486 119.914 0.356 0.000 3.074 181 V HA 1.027 5.147 4.120 0.000 0.000 0.314 181 V C -0.757 175.249 176.094 -0.147 0.000 1.117 181 V CA -0.681 61.710 62.300 0.152 0.000 1.014 181 V CB 1.536 33.495 31.823 0.227 0.000 1.057 181 V HN 0.840 nan 8.190 nan 0.000 0.438 182 V N 1.795 121.489 119.914 -0.367 0.000 2.969 182 V HA 0.752 4.872 4.120 0.000 0.000 0.304 182 V C -0.264 175.596 176.094 -0.390 0.000 1.192 182 V CA 0.527 62.526 62.300 -0.501 0.000 0.962 182 V CB 2.599 33.873 31.823 -0.914 0.000 1.045 182 V HN 1.525 nan 8.190 nan 0.000 0.428 183 T N 3.683 118.064 114.554 -0.287 0.000 2.829 183 T HA 0.840 5.190 4.350 0.000 0.000 0.282 183 T C -0.366 174.198 174.700 -0.227 0.000 0.990 183 T CA -0.145 61.828 62.100 -0.211 0.000 1.028 183 T CB 1.338 70.136 68.868 -0.116 0.000 0.951 183 T HN 1.692 nan 8.240 nan 0.000 0.460 184 V N -0.993 118.792 119.914 -0.214 0.000 3.181 184 V HA 0.785 4.905 4.120 0.000 0.000 0.308 184 V C -3.287 172.760 176.094 -0.077 0.000 1.214 184 V CA -3.323 58.883 62.300 -0.156 0.000 1.053 184 V CB 1.479 33.156 31.823 -0.243 0.000 1.069 184 V HN 0.620 nan 8.190 nan 0.000 0.441 185 P HA 0.203 nan 4.420 nan 0.000 0.267 185 P C 0.941 178.250 177.300 0.015 0.000 1.209 185 P CA 0.526 63.628 63.100 0.003 0.000 0.763 185 P CB 0.940 32.654 31.700 0.023 0.000 0.816 186 S N 1.515 117.217 115.700 0.004 0.000 2.423 186 S HA -0.159 4.311 4.470 0.000 0.000 0.231 186 S C 1.722 176.341 174.600 0.032 0.000 1.014 186 S CA 1.290 59.498 58.200 0.012 0.000 0.965 186 S CB -1.178 62.024 63.200 0.003 0.000 0.785 186 S HN 0.509 nan 8.310 nan 0.000 0.495 187 S N 2.005 117.722 115.700 0.029 0.000 2.547 187 S HA -0.022 4.448 4.470 0.000 0.000 0.235 187 S C 1.718 176.344 174.600 0.043 0.000 0.980 187 S CA 0.759 58.977 58.200 0.030 0.000 0.941 187 S CB -0.663 62.550 63.200 0.021 0.000 0.763 187 S HN 0.759 nan 8.310 nan 0.000 0.532 188 S N 0.817 116.557 115.700 0.068 0.000 2.511 188 S HA 0.305 4.775 4.470 0.000 0.000 0.214 188 S C 1.539 176.218 174.600 0.132 0.000 0.997 188 S CA -0.302 57.952 58.200 0.090 0.000 0.908 188 S CB -0.675 62.599 63.200 0.124 0.000 0.803 188 S HN 0.472 nan 8.310 nan 0.000 0.504 189 L N 1.338 122.647 121.223 0.143 0.000 2.187 189 L HA 0.014 4.354 4.340 0.000 0.000 0.213 189 L C 2.668 179.603 176.870 0.108 0.000 1.100 189 L CA 1.286 56.227 54.840 0.168 0.000 0.765 189 L CB -0.807 41.316 42.059 0.107 0.000 0.904 189 L HN 0.572 nan 8.230 nan 0.000 0.437 190 G N -1.065 107.775 108.800 0.067 0.000 2.551 190 G HA2 -0.130 3.830 3.960 0.000 0.000 0.216 190 G HA3 -0.130 3.830 3.960 0.000 0.000 0.216 190 G C 1.599 176.514 174.900 0.025 0.000 1.137 190 G CA 1.041 46.167 45.100 0.043 0.000 0.798 190 G HN 0.450 nan 8.290 nan 0.000 0.536 191 T N -2.528 112.035 114.554 0.015 0.000 3.085 191 T HA 0.206 4.556 4.350 0.000 0.000 0.241 191 T C 1.068 175.733 174.700 -0.058 0.000 0.988 191 T CA 0.034 62.126 62.100 -0.013 0.000 1.117 191 T CB -0.038 68.823 68.868 -0.012 0.000 0.978 191 T HN 0.142 nan 8.240 nan 0.000 0.454 192 Q N 2.507 122.248 119.800 -0.097 0.000 2.332 192 Q HA 0.387 4.727 4.340 0.000 0.000 0.263 192 Q C -0.792 174.963 176.000 -0.408 0.000 0.979 192 Q CA 0.363 56.002 55.803 -0.273 0.000 0.885 192 Q CB 0.633 29.141 28.738 -0.382 0.000 1.218 192 Q HN 0.298 nan 8.270 nan 0.000 0.405 193 T N 4.687 119.009 114.554 -0.386 0.000 2.882 193 T HA 0.408 4.758 4.350 0.000 0.000 0.287 193 T C -1.188 173.262 174.700 -0.417 0.000 0.992 193 T CA -0.016 61.926 62.100 -0.264 0.000 1.076 193 T CB 0.220 69.025 68.868 -0.105 0.000 0.961 193 T HN 0.406 nan 8.240 nan 0.000 0.490 194 Y N 2.363 122.739 120.300 0.127 0.000 2.326 194 Y HA 0.582 5.132 4.550 0.000 0.000 0.329 194 Y C -0.063 176.004 175.900 0.278 0.000 0.973 194 Y CA -1.036 57.204 58.100 0.233 0.000 1.162 194 Y CB 0.958 39.552 38.460 0.223 0.000 1.147 194 Y HN 0.443 nan 8.280 nan 0.000 0.456 195 I N 3.873 124.676 120.570 0.389 0.000 2.499 195 I HA 0.392 4.562 4.170 0.000 0.000 0.288 195 I C -0.629 175.397 176.117 -0.152 0.000 1.048 195 I CA -0.920 60.452 61.300 0.120 0.000 1.062 195 I CB 1.437 39.461 38.000 0.040 0.000 1.238 195 I HN 0.666 nan 8.210 nan 0.000 0.426 196 c N 3.003 121.248 118.600 -0.592 0.000 2.350 196 c HA 0.598 5.168 4.570 0.000 0.000 0.348 196 c C -0.182 173.593 174.090 -0.525 0.000 1.260 196 c CA -0.787 54.879 56.329 -1.104 0.000 1.966 196 c CB -0.353 41.216 42.510 -1.570 0.000 2.380 196 c HN 0.798 nan 8.230 nan 0.000 0.535 197 N N 2.080 120.526 118.700 -0.424 0.000 2.437 197 N HA 0.563 5.303 4.740 0.000 0.000 0.259 197 N C -0.939 174.435 175.510 -0.227 0.000 0.983 197 N CA -0.447 52.457 53.050 -0.242 0.000 0.937 197 N CB 1.695 40.087 38.487 -0.158 0.000 1.122 197 N HN 0.650 nan 8.380 nan 0.000 0.499 198 V N 2.101 121.900 119.914 -0.192 0.000 2.435 198 V HA 0.447 4.567 4.120 0.000 0.000 0.290 198 V C -0.337 175.682 176.094 -0.125 0.000 1.030 198 V CA -0.725 61.473 62.300 -0.169 0.000 0.881 198 V CB 1.377 33.092 31.823 -0.180 0.000 0.983 198 V HN 0.687 nan 8.190 nan 0.000 0.445 199 N N 2.032 120.665 118.700 -0.112 0.000 2.410 199 N HA 0.310 5.050 4.740 0.000 0.000 0.287 199 N C -1.022 174.459 175.510 -0.049 0.000 1.044 199 N CA -0.507 52.499 53.050 -0.075 0.000 0.881 199 N CB 1.245 39.690 38.487 -0.070 0.000 1.405 199 N HN 0.823 nan 8.380 nan 0.000 0.490 200 H N 3.932 122.911 119.070 -0.152 0.000 2.645 200 H HA 0.250 4.806 4.556 0.000 0.000 0.257 200 H C 0.242 175.515 175.328 -0.091 0.000 1.269 200 H CA -0.327 55.626 56.048 -0.159 0.000 1.409 200 H CB 0.764 30.420 29.762 -0.178 0.000 1.434 200 H HN 0.570 nan 8.280 nan 0.000 0.505 201 K N 2.868 123.127 120.400 -0.235 0.000 2.032 201 K HA -0.113 4.207 4.320 0.000 0.000 0.209 201 K C -0.988 175.419 176.600 -0.321 0.000 1.048 201 K CA 1.423 57.575 56.287 -0.224 0.000 0.927 201 K CB -0.753 31.657 32.500 -0.149 0.000 0.712 201 K HN 0.454 nan 8.250 nan 0.000 0.441 202 P HA -0.205 nan 4.420 nan 0.000 0.218 202 P C 1.003 178.129 177.300 -0.290 0.000 1.150 202 P CA 1.790 64.654 63.100 -0.393 0.000 0.841 202 P CB 0.040 31.470 31.700 -0.449 0.000 0.784 203 S N -3.787 111.687 115.700 -0.376 0.000 2.629 203 S HA 0.178 4.648 4.470 0.000 0.000 0.236 203 S C 0.376 174.952 174.600 -0.040 0.000 1.010 203 S CA -0.355 57.803 58.200 -0.070 0.000 0.981 203 S CB -1.147 62.146 63.200 0.154 0.000 0.919 203 S HN 0.119 nan 8.310 nan 0.000 0.514 204 N N 0.971 119.614 118.700 -0.095 0.000 2.740 204 N HA -0.122 4.618 4.740 0.000 0.000 0.248 204 N C -1.177 174.321 175.510 -0.020 0.000 1.062 204 N CA 0.825 53.842 53.050 -0.055 0.000 0.704 204 N CB -1.451 37.014 38.487 -0.036 0.000 0.968 204 N HN 0.419 nan 8.380 nan 0.000 0.547 205 T N 0.903 115.457 114.554 0.001 0.000 2.779 205 T HA 0.418 4.768 4.350 0.000 0.000 0.280 205 T C -0.028 174.670 174.700 -0.005 0.000 0.987 205 T CA -0.426 61.688 62.100 0.022 0.000 0.966 205 T CB 1.891 70.807 68.868 0.080 0.000 0.933 205 T HN 0.041 nan 8.240 nan 0.000 0.442 206 K N 2.231 122.615 120.400 -0.026 0.000 2.378 206 K HA 0.766 5.086 4.320 0.000 0.000 0.252 206 K C -1.392 175.173 176.600 -0.058 0.000 0.931 206 K CA -0.853 55.405 56.287 -0.047 0.000 0.794 206 K CB 2.558 35.030 32.500 -0.046 0.000 1.181 206 K HN 0.292 nan 8.250 nan 0.000 0.425 207 V N 2.147 122.013 119.914 -0.081 0.000 2.808 207 V HA 0.254 4.374 4.120 0.000 0.000 0.308 207 V C -1.305 174.724 176.094 -0.108 0.000 1.099 207 V CA -0.984 61.262 62.300 -0.091 0.000 0.920 207 V CB 2.307 34.064 31.823 -0.110 0.000 1.014 207 V HN 0.728 nan 8.190 nan 0.000 0.425 208 D N 3.363 123.708 120.400 -0.092 0.000 2.381 208 D HA 0.443 5.083 4.640 0.000 0.000 0.235 208 D C -0.551 175.696 176.300 -0.089 0.000 1.068 208 D CA -0.524 53.416 54.000 -0.099 0.000 0.832 208 D CB 2.375 43.133 40.800 -0.069 0.000 1.101 208 D HN 0.360 nan 8.370 nan 0.000 0.515 209 K N 1.985 122.315 120.400 -0.116 0.000 2.394 209 K HA 0.212 4.532 4.320 0.000 0.000 0.260 209 K C -0.582 176.001 176.600 -0.029 0.000 0.967 209 K CA -0.751 55.492 56.287 -0.074 0.000 0.855 209 K CB 1.173 33.618 32.500 -0.091 0.000 1.101 209 K HN 0.099 nan 8.250 nan 0.000 0.433 210 K N 3.490 123.905 120.400 0.025 0.000 2.276 210 K HA 0.313 4.633 4.320 0.000 0.000 0.283 210 K C -1.083 175.596 176.600 0.132 0.000 1.044 210 K CA -0.601 55.737 56.287 0.085 0.000 0.944 210 K CB 0.813 33.354 32.500 0.069 0.000 1.012 210 K HN 0.367 nan 8.250 nan 0.000 0.472 211 V N 5.317 125.364 119.914 0.222 0.000 2.409 211 V HA 0.317 4.437 4.120 0.000 0.000 0.291 211 V C -0.497 175.732 176.094 0.226 0.000 1.020 211 V CA -0.559 61.883 62.300 0.235 0.000 0.848 211 V CB 1.155 33.178 31.823 0.334 0.000 0.990 211 V HN 0.993 nan 8.190 nan 0.000 0.430 212 E N 5.023 125.320 120.200 0.161 0.000 2.429 212 E HA 0.649 4.999 4.350 0.000 0.000 0.276 212 E C -3.150 173.511 176.600 0.101 0.000 0.953 212 E CA -2.520 53.965 56.400 0.142 0.000 0.787 212 E CB 2.210 31.980 29.700 0.118 0.000 1.307 212 E HN 0.333 nan 8.360 nan 0.000 0.458 213 P HA 0.022 nan 4.420 nan 0.000 0.266 213 P C -0.759 176.573 177.300 0.055 0.000 1.195 213 P CA 0.025 63.163 63.100 0.062 0.000 0.768 213 P CB 0.462 32.196 31.700 0.056 0.000 0.838 214 K N 1.170 121.597 120.400 0.045 0.000 2.149 214 K HA 0.233 4.553 4.320 0.000 0.000 0.245 214 K C 0.813 177.433 176.600 0.034 0.000 1.024 214 K CA -0.363 55.948 56.287 0.040 0.000 0.899 214 K CB 0.171 32.691 32.500 0.033 0.000 1.038 214 K HN 0.438 nan 8.250 nan 0.000 0.496 218 K N 0.000 120.413 120.400 0.022 0.000 2.780 218 K HA 0.000 4.320 4.320 0.000 0.000 0.191 218 K CA 0.000 56.300 56.287 0.022 0.000 0.838 218 K CB 0.000 32.514 32.500 0.024 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543