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 2pw1_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 XXXXXTAALG cLVKDYFPEP DATA SEQUENCE VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVPSSSX XXQTYTcNVN DATA SEQUENCE HKPSNTKVDK RVEP 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 0.000 176.329 176.300 0.048 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 2.700 123.296 120.570 0.044 0.000 2.359 2 I HA 0.423 4.594 4.170 0.001 0.000 0.294 2 I C 0.035 176.212 176.117 0.101 0.000 0.987 2 I CA -0.258 61.092 61.300 0.083 0.000 1.225 2 I CB 2.023 40.006 38.000 -0.028 0.000 1.366 2 I HN 0.646 nan 8.210 nan 0.000 0.466 3 T N 4.323 118.962 114.554 0.143 0.000 2.912 3 T HA 0.791 5.141 4.350 0.001 0.000 0.299 3 T C -0.833 173.973 174.700 0.177 0.000 1.052 3 T CA -0.811 61.368 62.100 0.132 0.000 0.996 3 T CB 1.884 70.805 68.868 0.088 0.000 1.070 3 T HN 0.227 nan 8.240 nan 0.000 0.465 4 L N 1.142 122.463 121.223 0.163 0.000 2.371 4 L HA 0.812 5.152 4.340 0.001 0.000 0.262 4 L C -0.395 176.548 176.870 0.123 0.000 1.006 4 L CA -0.759 54.181 54.840 0.166 0.000 0.818 4 L CB 2.428 44.574 42.059 0.144 0.000 1.354 4 L HN 0.841 nan 8.230 nan 0.000 0.415 5 K N 1.091 121.552 120.400 0.103 0.000 2.535 5 K HA 0.541 4.862 4.320 0.001 0.000 0.251 5 K C -1.476 175.184 176.600 0.101 0.000 0.942 5 K CA -0.623 55.722 56.287 0.095 0.000 0.798 5 K CB 1.771 34.316 32.500 0.075 0.000 1.267 5 K HN 0.542 nan 8.250 nan 0.000 0.434 6 E N 1.110 121.384 120.200 0.125 0.000 2.266 6 E HA 0.339 4.690 4.350 0.001 0.000 0.277 6 E C -0.906 175.785 176.600 0.152 0.000 1.018 6 E CA -0.317 56.198 56.400 0.192 0.000 0.840 6 E CB 1.683 31.533 29.700 0.250 0.000 1.082 6 E HN 0.539 nan 8.360 nan 0.000 0.395 7 S N 0.626 116.422 115.700 0.161 0.000 2.564 7 S HA 0.937 5.408 4.470 0.001 0.000 0.274 7 S C -0.067 174.569 174.600 0.059 0.000 1.124 7 S CA -0.212 58.041 58.200 0.088 0.000 0.869 7 S CB 2.048 65.285 63.200 0.062 0.000 1.105 7 S HN 0.816 nan 8.310 nan 0.000 0.472 8 G N 0.862 109.675 108.800 0.021 0.000 2.345 8 G HA2 0.441 4.401 3.960 0.001 0.000 0.285 8 G HA3 0.441 4.401 3.960 0.001 0.000 0.285 8 G C -3.491 171.398 174.900 -0.018 0.000 1.297 8 G CA -0.504 44.585 45.100 -0.018 0.000 0.875 8 G HN 0.788 nan 8.290 nan 0.000 0.506 9 P HA 0.394 nan 4.420 nan 0.000 0.285 9 P C -2.327 174.969 177.300 -0.006 0.000 1.259 9 P CA -1.319 61.771 63.100 -0.017 0.000 0.794 9 P CB 2.090 33.776 31.700 -0.023 0.000 0.940 10 P HA 0.033 nan 4.420 nan 0.000 0.221 10 P C -0.023 177.314 177.300 0.061 0.000 1.150 10 P CA 1.062 64.183 63.100 0.035 0.000 0.800 10 P CB 0.233 31.950 31.700 0.028 0.000 0.787 11 L N -1.246 120.015 121.223 0.063 0.000 2.408 11 L HA 0.439 4.780 4.340 0.001 0.000 0.268 11 L C -0.655 176.251 176.870 0.061 0.000 0.986 11 L CA -0.641 54.260 54.840 0.102 0.000 0.820 11 L CB 2.457 44.611 42.059 0.157 0.000 1.303 11 L HN -0.385 nan 8.230 nan 0.000 0.411 12 V N 2.251 122.199 119.914 0.057 0.000 2.971 12 V HA 0.507 4.628 4.120 0.001 0.000 0.309 12 V C -0.508 175.592 176.094 0.011 0.000 1.130 12 V CA -1.149 61.159 62.300 0.014 0.000 0.964 12 V CB 2.555 34.365 31.823 -0.021 0.000 1.029 12 V HN 0.586 nan 8.190 nan 0.000 0.427 13 K N 2.980 123.374 120.400 -0.010 0.000 2.098 13 K HA 0.519 4.839 4.320 0.001 0.000 0.258 13 K C -2.687 173.893 176.600 -0.033 0.000 0.973 13 K CA -1.740 54.530 56.287 -0.029 0.000 0.898 13 K CB 1.276 33.755 32.500 -0.034 0.000 1.057 13 K HN 0.352 nan 8.250 nan 0.000 0.447 14 P HA -0.099 nan 4.420 nan 0.000 0.266 14 P C 0.008 177.287 177.300 -0.036 0.000 1.195 14 P CA 0.858 63.935 63.100 -0.037 0.000 0.768 14 P CB 0.578 32.251 31.700 -0.044 0.000 0.838 15 T N -1.492 113.042 114.554 -0.033 0.000 7.880 15 T HA -0.236 4.115 4.350 0.001 0.000 0.303 15 T C 0.367 175.046 174.700 -0.036 0.000 2.087 15 T CA 0.686 62.766 62.100 -0.033 0.000 3.396 15 T CB -2.162 66.687 68.868 -0.031 0.000 1.703 15 T HN 0.501 nan 8.240 nan 0.000 0.997 16 Q N 1.338 121.116 119.800 -0.038 0.000 2.396 16 Q HA 0.561 4.902 4.340 0.001 0.000 0.221 16 Q C -0.111 175.857 176.000 -0.052 0.000 1.025 16 Q CA 0.053 55.831 55.803 -0.041 0.000 0.946 16 Q CB 0.677 29.392 28.738 -0.038 0.000 1.224 16 Q HN 0.440 nan 8.270 nan 0.000 0.539 17 T N 1.547 116.067 114.554 -0.057 0.000 2.795 17 T HA 0.439 4.790 4.350 0.001 0.000 0.282 17 T C -0.964 173.681 174.700 -0.092 0.000 0.980 17 T CA -0.551 61.504 62.100 -0.074 0.000 1.012 17 T CB 0.541 69.368 68.868 -0.067 0.000 0.936 17 T HN 0.275 nan 8.240 nan 0.000 0.457 18 L N 3.674 124.821 121.223 -0.127 0.000 2.313 18 L HA 0.623 4.964 4.340 0.001 0.000 0.283 18 L C -0.429 176.318 176.870 -0.205 0.000 1.013 18 L CA 0.067 54.805 54.840 -0.170 0.000 0.816 18 L CB 1.531 43.456 42.059 -0.224 0.000 1.236 18 L HN 0.550 nan 8.230 nan 0.000 0.419 19 T N 6.539 120.984 114.554 -0.182 0.000 2.786 19 T HA 0.587 4.937 4.350 0.001 0.000 0.283 19 T C -0.425 174.155 174.700 -0.200 0.000 0.992 19 T CA -0.272 61.720 62.100 -0.181 0.000 0.954 19 T CB 0.729 69.531 68.868 -0.109 0.000 0.934 19 T HN 0.441 nan 8.240 nan 0.000 0.440 20 L N 2.782 123.832 121.223 -0.288 0.000 2.346 20 L HA 0.647 4.988 4.340 0.001 0.000 0.274 20 L C 0.158 176.994 176.870 -0.056 0.000 1.007 20 L CA -0.810 53.876 54.840 -0.256 0.000 0.818 20 L CB 2.100 43.794 42.059 -0.608 0.000 1.284 20 L HN 0.546 nan 8.230 nan 0.000 0.424 21 T N 0.632 115.273 114.554 0.144 0.000 2.829 21 T HA 0.291 4.642 4.350 0.001 0.000 0.280 21 T C -1.005 173.920 174.700 0.375 0.000 0.999 21 T CA -0.387 61.858 62.100 0.242 0.000 0.983 21 T CB 1.671 70.606 68.868 0.110 0.000 0.968 21 T HN 0.622 nan 8.240 nan 0.000 0.446 22 c N 3.570 122.395 118.600 0.374 0.000 2.293 22 c HA 0.692 5.263 4.570 0.001 0.000 0.323 22 c C -0.005 174.183 174.090 0.163 0.000 1.240 22 c CA -0.416 56.041 56.329 0.213 0.000 1.497 22 c CB -0.990 41.533 42.510 0.021 0.000 2.171 22 c HN 0.872 nan 8.230 nan 0.000 0.465 23 S N 5.790 121.537 115.700 0.080 0.000 2.442 23 S HA 0.773 5.244 4.470 0.001 0.000 0.297 23 S C -0.583 174.005 174.600 -0.021 0.000 1.131 23 S CA -0.384 57.774 58.200 -0.071 0.000 1.092 23 S CB 0.537 63.692 63.200 -0.074 0.000 0.998 23 S HN 0.729 nan 8.310 nan 0.000 0.478 24 F N 0.018 119.885 119.950 -0.138 0.000 2.631 24 F HA 0.942 5.469 4.527 0.001 0.000 0.328 24 F C -0.111 175.508 175.800 -0.302 0.000 1.067 24 F CA -1.057 56.811 58.000 -0.220 0.000 0.969 24 F CB 1.191 39.968 39.000 -0.372 0.000 1.332 24 F HN 0.463 nan 8.300 nan 0.000 0.490 25 S N -1.494 114.196 115.700 -0.016 0.000 2.570 25 S HA 0.703 5.174 4.470 0.001 0.000 0.270 25 S C -0.001 174.611 174.600 0.019 0.000 1.149 25 S CA -0.517 57.644 58.200 -0.064 0.000 0.837 25 S CB 1.068 64.242 63.200 -0.043 0.000 1.124 25 S HN 2.150 nan 8.310 nan 0.000 0.465 26 G N 0.088 108.906 108.800 0.030 0.000 2.194 26 G HA2 -0.094 3.867 3.960 0.001 0.000 0.236 26 G HA3 -0.094 3.867 3.960 0.001 0.000 0.236 26 G C -0.226 174.800 174.900 0.211 0.000 0.987 26 G CA 0.430 45.594 45.100 0.108 0.000 0.635 26 G HN 1.893 nan 8.290 nan 0.000 0.520 27 F N -0.902 119.097 119.950 0.082 0.000 2.713 27 F HA 0.847 5.375 4.527 0.001 0.000 0.311 27 F C -0.606 175.314 175.800 0.200 0.000 1.141 27 F CA -0.804 57.239 58.000 0.071 0.000 0.939 27 F CB 1.177 40.142 39.000 -0.057 0.000 1.325 27 F HN 0.363 nan 8.300 nan 0.000 0.453 28 S N 0.939 116.846 115.700 0.346 0.000 2.568 28 S HA 0.618 5.088 4.470 0.001 0.000 0.302 28 S C -0.644 174.166 174.600 0.351 0.000 1.082 28 S CA -0.781 57.588 58.200 0.282 0.000 1.009 28 S CB 1.501 64.813 63.200 0.186 0.000 1.069 28 S HN 0.838 nan 8.310 nan 0.000 0.500 29 L N 3.698 125.109 121.223 0.314 0.000 3.001 29 L HA 0.261 4.602 4.340 0.001 0.000 0.234 29 L C 0.700 177.674 176.870 0.173 0.000 1.321 29 L CA -0.035 54.947 54.840 0.237 0.000 1.138 29 L CB -0.236 41.971 42.059 0.245 0.000 1.503 29 L HN 0.839 nan 8.230 nan 0.000 0.487 30 S N -4.513 111.287 115.700 0.167 0.000 2.728 30 S HA 0.173 4.644 4.470 0.001 0.000 0.257 30 S C 0.278 174.966 174.600 0.146 0.000 1.060 30 S CA -0.640 57.641 58.200 0.135 0.000 1.126 30 S CB 0.449 63.719 63.200 0.117 0.000 1.099 30 S HN 0.156 nan 8.310 nan 0.000 0.617 31 D N 2.448 122.947 120.400 0.166 0.000 2.382 31 D HA 0.276 4.917 4.640 0.001 0.000 0.245 31 D C -0.473 175.924 176.300 0.160 0.000 1.120 31 D CA -0.321 53.785 54.000 0.177 0.000 0.890 31 D CB 0.288 41.205 40.800 0.194 0.000 1.201 31 D HN 0.273 nan 8.370 nan 0.000 0.433 32 F N 1.431 121.417 119.950 0.060 0.000 2.590 32 F HA 0.257 4.785 4.527 0.001 0.000 0.389 32 F C 1.613 177.428 175.800 0.026 0.000 1.049 32 F CA 0.906 58.928 58.000 0.038 0.000 1.199 32 F CB 0.065 39.079 39.000 0.023 0.000 1.058 32 F HN 0.562 nan 8.300 nan 0.000 0.556 33 G N 3.675 111.879 108.800 -0.993 0.000 2.189 33 G HA2 -0.260 3.701 3.960 0.001 0.000 0.267 33 G HA3 -0.260 3.701 3.960 0.001 0.000 0.267 33 G C 0.136 174.869 174.900 -0.279 0.000 0.975 33 G CA 0.178 44.801 45.100 -0.794 0.000 0.644 33 G HN 0.774 nan 8.290 nan 0.000 0.537 34 V N 0.237 120.057 119.914 -0.158 0.000 3.237 34 V HA 0.659 4.780 4.120 0.001 0.000 0.305 34 V C 1.107 177.145 176.094 -0.093 0.000 1.096 34 V CA 0.823 63.038 62.300 -0.143 0.000 1.130 34 V CB 1.322 33.094 31.823 -0.085 0.000 1.048 34 V HN 1.480 nan 8.190 nan 0.000 0.484 35 G N 0.882 109.398 108.800 -0.474 0.000 2.489 35 G HA2 0.469 4.430 3.960 0.001 0.000 0.291 35 G HA3 0.469 4.430 3.960 0.001 0.000 0.291 35 G C -2.397 172.170 174.900 -0.555 0.000 1.487 35 G CA -0.809 44.033 45.100 -0.430 0.000 0.795 35 G HN 0.547 nan 8.290 nan 0.000 0.513 36 W N -0.186 120.904 121.300 -0.350 0.000 2.632 36 W HA 0.765 5.426 4.660 0.001 0.000 0.328 36 W C -0.515 175.861 176.519 -0.238 0.000 1.044 36 W CA -0.610 56.608 57.345 -0.211 0.000 1.225 36 W CB 2.208 31.589 29.460 -0.132 0.000 1.396 36 W HN 0.349 nan 8.180 nan 0.000 0.499 37 I N 3.412 124.096 120.570 0.191 0.000 2.619 37 I HA 0.473 4.644 4.170 0.001 0.000 0.292 37 I C -0.155 176.164 176.117 0.336 0.000 1.100 37 I CA -1.093 60.333 61.300 0.211 0.000 1.043 37 I CB 1.891 40.022 38.000 0.218 0.000 1.239 37 I HN 0.415 nan 8.210 nan 0.000 0.420 38 R N 4.025 124.624 120.500 0.164 0.000 2.902 38 R HA 0.819 5.160 4.340 0.001 0.000 0.258 38 R C -1.101 175.235 176.300 0.061 0.000 1.071 38 R CA -0.913 55.141 56.100 -0.077 0.000 1.024 38 R CB 1.847 31.770 30.300 -0.627 0.000 1.184 38 R HN 0.630 nan 8.270 nan 0.000 0.492 39 Q N 1.284 121.068 119.800 -0.027 0.000 2.374 39 Q HA 0.379 4.720 4.340 0.001 0.000 0.250 39 Q C -2.678 173.329 176.000 0.012 0.000 0.918 39 Q CA -2.058 53.795 55.803 0.084 0.000 0.778 39 Q CB 2.646 31.555 28.738 0.284 0.000 1.328 39 Q HN 0.459 nan 8.270 nan 0.000 0.445 40 P HA 0.141 nan 4.420 nan 0.000 0.272 40 P C -2.587 174.745 177.300 0.053 0.000 1.223 40 P CA -1.033 62.081 63.100 0.024 0.000 0.784 40 P CB 0.146 31.865 31.700 0.031 0.000 0.923 41 P HA 0.005 nan 4.420 nan 0.000 0.260 41 P C 0.974 178.317 177.300 0.071 0.000 1.185 41 P CA 1.323 64.469 63.100 0.076 0.000 0.763 41 P CB -0.227 31.529 31.700 0.094 0.000 0.776 42 G N 2.136 110.978 108.800 0.070 0.000 2.184 42 G HA2 -0.261 3.699 3.960 0.001 0.000 0.264 42 G HA3 -0.261 3.699 3.960 0.001 0.000 0.264 42 G C 0.190 175.122 174.900 0.054 0.000 0.975 42 G CA 0.154 45.291 45.100 0.062 0.000 0.642 42 G HN 0.546 nan 8.290 nan 0.000 0.536 43 K N -0.221 120.213 120.400 0.058 0.000 2.354 43 K HA 0.834 5.155 4.320 0.001 0.000 0.238 43 K C 0.545 177.180 176.600 0.059 0.000 1.068 43 K CA -0.369 55.950 56.287 0.054 0.000 0.925 43 K CB 1.364 33.895 32.500 0.051 0.000 1.286 43 K HN 0.446 nan 8.250 nan 0.000 0.500 44 A N 0.765 123.619 122.820 0.057 0.000 2.257 44 A HA 0.427 4.748 4.320 0.001 0.000 0.289 44 A C -0.146 177.491 177.584 0.088 0.000 1.095 44 A CA -0.612 51.462 52.037 0.062 0.000 0.836 44 A CB 0.002 19.034 19.000 0.053 0.000 1.111 44 A HN 0.553 nan 8.150 nan 0.000 0.497 45 L N 0.754 122.038 121.223 0.102 0.000 2.416 45 L HA 0.271 4.611 4.340 0.001 0.000 0.272 45 L C 0.629 177.598 176.870 0.166 0.000 1.161 45 L CA 0.328 55.261 54.840 0.156 0.000 0.845 45 L CB 0.386 42.547 42.059 0.171 0.000 1.119 45 L HN 0.789 nan 8.230 nan 0.000 0.464 46 E N 2.597 122.909 120.200 0.187 0.000 2.218 46 E HA 0.133 4.484 4.350 0.001 0.000 0.263 46 E C -1.560 175.197 176.600 0.261 0.000 0.879 46 E CA -0.798 55.719 56.400 0.196 0.000 0.762 46 E CB 1.304 31.083 29.700 0.132 0.000 1.166 46 E HN 0.472 nan 8.360 nan 0.000 0.415 47 W N 6.136 127.494 121.300 0.098 0.000 2.253 47 W HA 0.185 4.845 4.660 0.001 0.000 0.322 47 W C -0.219 176.366 176.519 0.110 0.000 1.342 47 W CA 0.034 57.437 57.345 0.095 0.000 1.218 47 W CB 0.554 30.054 29.460 0.066 0.000 1.205 47 W HN 0.657 nan 8.180 nan 0.000 0.551 48 L N 4.293 125.264 121.223 -0.420 0.000 2.515 48 L HA 0.589 4.930 4.340 0.001 0.000 0.202 48 L C 0.817 177.256 176.870 -0.719 0.000 1.056 48 L CA 0.272 54.910 54.840 -0.336 0.000 0.847 48 L CB -0.613 41.396 42.059 -0.083 0.000 1.131 48 L HN 0.491 nan 8.230 nan 0.000 0.484 49 A N -0.249 121.895 122.820 -1.126 0.000 2.544 49 A HA 0.704 5.025 4.320 0.001 0.000 0.291 49 A C -2.077 175.073 177.584 -0.722 0.000 1.055 49 A CA -0.320 51.131 52.037 -0.976 0.000 0.651 49 A CB 1.592 20.340 19.000 -0.419 0.000 1.296 49 A HN 0.015 nan 8.150 nan 0.000 0.431 50 I N -0.089 120.206 120.570 -0.458 0.000 2.775 50 I HA 0.766 4.937 4.170 0.001 0.000 0.295 50 I C -1.783 174.086 176.117 -0.414 0.000 1.287 50 I CA -0.620 60.469 61.300 -0.352 0.000 1.029 50 I CB 1.704 39.594 38.000 -0.183 0.000 1.282 50 I HN 0.820 nan 8.210 nan 0.000 0.426 51 I N 6.374 126.664 120.570 -0.467 0.000 2.582 51 I HA 0.495 4.666 4.170 0.001 0.000 0.292 51 I C -1.543 174.284 176.117 -0.483 0.000 1.066 51 I CA -0.441 60.645 61.300 -0.356 0.000 1.053 51 I CB 1.504 39.420 38.000 -0.139 0.000 1.241 51 I HN 0.566 nan 8.210 nan 0.000 0.421 52 Y N 3.831 124.090 120.300 -0.068 0.000 2.568 52 Y HA 0.309 4.860 4.550 0.001 0.000 0.327 52 Y C 1.522 177.392 175.900 -0.050 0.000 1.163 52 Y CA -0.458 57.589 58.100 -0.088 0.000 1.219 52 Y CB 1.591 39.985 38.460 -0.111 0.000 1.308 52 Y HN 0.470 nan 8.280 nan 0.000 0.503 53 S N 0.266 116.040 115.700 0.123 0.000 2.440 53 S HA -0.172 4.299 4.470 0.001 0.000 0.238 53 S C 0.975 175.625 174.600 0.083 0.000 1.010 53 S CA 1.675 59.927 58.200 0.087 0.000 0.972 53 S CB -0.406 62.832 63.200 0.063 0.000 0.774 53 S HN 0.789 nan 8.310 nan 0.000 0.501 54 D N -0.115 120.331 120.400 0.076 0.000 2.325 54 D HA 0.103 4.744 4.640 0.001 0.000 0.225 54 D C 0.114 176.458 176.300 0.074 0.000 1.096 54 D CA 0.146 54.183 54.000 0.062 0.000 0.844 54 D CB -0.427 40.389 40.800 0.026 0.000 0.925 54 D HN 0.127 nan 8.370 nan 0.000 0.513 55 D N -0.355 120.101 120.400 0.092 0.000 3.090 55 D HA -0.204 4.436 4.640 0.001 0.000 0.215 55 D C -0.865 175.490 176.300 0.092 0.000 1.140 55 D CA 0.898 54.948 54.000 0.084 0.000 0.937 55 D CB -1.159 39.683 40.800 0.070 0.000 1.108 55 D HN 0.435 nan 8.370 nan 0.000 0.420 56 D N 0.549 121.030 120.400 0.134 0.000 2.389 56 D HA 0.377 5.018 4.640 0.001 0.000 0.247 56 D C -0.232 176.172 176.300 0.173 0.000 1.128 56 D CA 0.390 54.481 54.000 0.152 0.000 0.884 56 D CB 0.568 41.453 40.800 0.142 0.000 1.194 56 D HN 0.170 nan 8.370 nan 0.000 0.441 57 K N 2.786 123.241 120.400 0.092 0.000 2.422 57 K HA 0.596 4.916 4.320 0.001 0.000 0.251 57 K C -0.588 175.974 176.600 -0.063 0.000 0.933 57 K CA -1.024 55.234 56.287 -0.047 0.000 0.798 57 K CB 1.932 34.363 32.500 -0.114 0.000 1.238 57 K HN 0.228 nan 8.250 nan 0.000 0.428 58 R N 1.922 122.304 120.500 -0.197 0.000 2.673 58 R HA 0.449 4.790 4.340 0.001 0.000 0.281 58 R C -1.353 174.809 176.300 -0.231 0.000 0.991 58 R CA -0.818 55.269 56.100 -0.021 0.000 0.896 58 R CB 1.254 31.708 30.300 0.257 0.000 1.201 58 R HN 0.586 nan 8.270 nan 0.000 0.457 59 Y N -0.912 119.498 120.300 0.183 0.000 2.602 59 Y HA 0.352 4.903 4.550 0.001 0.000 0.342 59 Y C 0.710 176.758 175.900 0.246 0.000 1.029 59 Y CA -0.775 57.381 58.100 0.093 0.000 1.080 59 Y CB 1.855 40.340 38.460 0.043 0.000 1.284 59 Y HN 0.476 nan 8.280 nan 0.000 0.485 60 S N 2.388 118.303 115.700 0.359 0.000 2.516 60 S HA 0.127 4.598 4.470 0.001 0.000 0.282 60 S C -1.887 172.861 174.600 0.247 0.000 1.286 60 S CA -1.103 57.312 58.200 0.359 0.000 1.066 60 S CB 0.519 63.870 63.200 0.251 0.000 0.884 60 S HN 0.424 nan 8.310 nan 0.000 0.491 61 P HA -0.075 nan 4.420 nan 0.000 0.221 61 P C 1.271 178.628 177.300 0.095 0.000 1.145 61 P CA 0.919 64.101 63.100 0.138 0.000 0.795 61 P CB 0.080 31.851 31.700 0.118 0.000 0.775 62 S N -2.174 113.588 115.700 0.103 0.000 2.548 62 S HA 0.109 4.579 4.470 0.001 0.000 0.215 62 S C 1.296 175.930 174.600 0.057 0.000 0.976 62 S CA 0.196 58.440 58.200 0.073 0.000 0.908 62 S CB -0.624 62.624 63.200 0.079 0.000 0.781 62 S HN 0.064 nan 8.310 nan 0.000 0.519 63 L N 0.912 122.173 121.223 0.063 0.000 3.086 63 L HA 0.384 4.724 4.340 0.001 0.000 0.274 63 L C 1.749 178.611 176.870 -0.014 0.000 1.184 63 L CA 0.088 54.948 54.840 0.033 0.000 1.002 63 L CB 0.063 42.155 42.059 0.055 0.000 1.383 63 L HN 0.244 nan 8.230 nan 0.000 0.582 64 N N 0.706 119.401 118.700 -0.010 0.000 2.132 64 N HA -0.247 4.494 4.740 0.001 0.000 0.191 64 N C 1.738 177.130 175.510 -0.196 0.000 1.015 64 N CA 2.399 55.383 53.050 -0.110 0.000 0.864 64 N CB 0.055 38.528 38.487 -0.023 0.000 1.006 64 N HN 0.360 nan 8.380 nan 0.000 0.430 65 T N -3.428 111.059 114.554 -0.112 0.000 3.118 65 T HA 0.116 4.467 4.350 0.001 0.000 0.260 65 T C 1.496 176.124 174.700 -0.120 0.000 1.139 65 T CA 0.493 62.526 62.100 -0.113 0.000 1.085 65 T CB -0.112 68.717 68.868 -0.065 0.000 0.934 65 T HN 0.244 nan 8.240 nan 0.000 0.518 66 R N -0.245 120.183 120.500 -0.120 0.000 2.437 66 R HA 0.466 4.807 4.340 0.001 0.000 0.257 66 R C -0.120 176.101 176.300 -0.132 0.000 0.927 66 R CA -0.140 55.897 56.100 -0.105 0.000 1.078 66 R CB 0.504 30.764 30.300 -0.067 0.000 1.161 66 R HN 0.339 nan 8.270 nan 0.000 0.529 67 L N 0.813 121.918 121.223 -0.197 0.000 2.334 67 L HA 0.505 4.846 4.340 0.001 0.000 0.276 67 L C -0.485 176.225 176.870 -0.266 0.000 1.014 67 L CA -0.595 54.136 54.840 -0.181 0.000 0.815 67 L CB 2.282 44.309 42.059 -0.054 0.000 1.268 67 L HN -0.069 nan 8.230 nan 0.000 0.428 68 T N 3.058 117.592 114.554 -0.034 0.000 2.928 68 T HA 0.531 4.881 4.350 0.001 0.000 0.296 68 T C -0.694 174.118 174.700 0.188 0.000 1.000 68 T CA -0.344 61.807 62.100 0.084 0.000 0.989 68 T CB 2.114 70.980 68.868 -0.004 0.000 1.005 68 T HN 0.401 nan 8.240 nan 0.000 0.442 69 I N 2.135 122.889 120.570 0.305 0.000 2.569 69 I HA 0.761 4.932 4.170 0.001 0.000 0.296 69 I C -0.722 175.457 176.117 0.102 0.000 1.028 69 I CA -0.179 61.197 61.300 0.126 0.000 1.082 69 I CB 1.985 39.993 38.000 0.013 0.000 1.264 69 I HN 0.664 nan 8.210 nan 0.000 0.429 70 T N 5.793 120.405 114.554 0.096 0.000 2.853 70 T HA 0.528 4.879 4.350 0.001 0.000 0.311 70 T C -1.774 172.991 174.700 0.108 0.000 1.307 70 T CA -0.725 61.427 62.100 0.088 0.000 1.019 70 T CB 1.448 70.358 68.868 0.070 0.000 1.264 70 T HN 0.720 nan 8.240 nan 0.000 0.497 71 K N 1.400 121.860 120.400 0.100 0.000 2.426 71 K HA 0.691 5.012 4.320 0.001 0.000 0.251 71 K C -1.513 175.146 176.600 0.097 0.000 0.941 71 K CA -1.020 55.342 56.287 0.126 0.000 0.808 71 K CB 2.080 34.666 32.500 0.143 0.000 1.265 71 K HN 0.331 nan 8.250 nan 0.000 0.432 72 D N 2.274 122.728 120.400 0.090 0.000 2.446 72 D HA 0.143 4.783 4.640 0.001 0.000 0.251 72 D C -0.010 176.314 176.300 0.040 0.000 1.137 72 D CA -0.368 53.659 54.000 0.044 0.000 0.890 72 D CB 1.639 42.443 40.800 0.008 0.000 1.071 72 D HN 0.662 nan 8.370 nan 0.000 0.528 73 T N 0.877 115.472 114.554 0.068 0.000 2.759 73 T HA -0.121 4.229 4.350 0.001 0.000 0.269 73 T C 1.873 176.585 174.700 0.021 0.000 1.042 73 T CA 1.069 63.219 62.100 0.083 0.000 1.140 73 T CB 0.198 69.120 68.868 0.090 0.000 0.864 73 T HN 0.236 nan 8.240 nan 0.000 0.455 74 S N 1.533 117.231 115.700 -0.002 0.000 2.406 74 S HA -0.030 4.440 4.470 0.001 0.000 0.228 74 S C 1.723 176.277 174.600 -0.075 0.000 1.020 74 S CA 0.691 58.874 58.200 -0.027 0.000 0.965 74 S CB -0.104 63.087 63.200 -0.015 0.000 0.798 74 S HN 0.692 nan 8.310 nan 0.000 0.488 75 K N 1.105 121.447 120.400 -0.098 0.000 2.446 75 K HA 0.288 4.609 4.320 0.001 0.000 0.203 75 K C -0.682 175.732 176.600 -0.310 0.000 1.027 75 K CA -0.210 55.983 56.287 -0.156 0.000 1.166 75 K CB -0.485 31.947 32.500 -0.113 0.000 0.869 75 K HN 0.150 nan 8.250 nan 0.000 0.504 76 N N 2.566 121.016 118.700 -0.416 0.000 2.667 76 N HA -0.209 4.531 4.740 0.001 0.000 0.263 76 N C -1.370 173.383 175.510 -1.262 0.000 1.038 76 N CA 0.773 53.172 53.050 -1.084 0.000 0.749 76 N CB -0.670 37.135 38.487 -1.136 0.000 0.892 76 N HN 0.503 nan 8.380 nan 0.000 0.546 77 Q N -0.568 118.924 119.800 -0.514 0.000 2.418 77 Q HA 0.722 5.063 4.340 0.001 0.000 0.282 77 Q C -1.259 174.856 176.000 0.191 0.000 1.044 77 Q CA -0.924 54.796 55.803 -0.139 0.000 0.813 77 Q CB 2.863 31.550 28.738 -0.085 0.000 1.428 77 Q HN 0.056 nan 8.270 nan 0.000 0.402 78 V N 1.494 121.580 119.914 0.286 0.000 2.638 78 V HA 0.527 4.648 4.120 0.001 0.000 0.306 78 V C -0.810 175.497 176.094 0.355 0.000 1.052 78 V CA -0.700 61.787 62.300 0.311 0.000 0.885 78 V CB 2.093 34.102 31.823 0.309 0.000 0.999 78 V HN 0.532 nan 8.190 nan 0.000 0.424 79 V N 5.393 125.463 119.914 0.260 0.000 2.555 79 V HA 0.583 4.704 4.120 0.001 0.000 0.302 79 V C -0.727 175.395 176.094 0.046 0.000 1.038 79 V CA -0.688 61.711 62.300 0.165 0.000 0.887 79 V CB 1.925 33.787 31.823 0.065 0.000 0.991 79 V HN 0.656 nan 8.190 nan 0.000 0.434 80 L N 5.511 126.596 121.223 -0.230 0.000 2.356 80 L HA 0.766 5.107 4.340 0.001 0.000 0.277 80 L C -0.635 176.016 176.870 -0.365 0.000 0.996 80 L CA 0.011 54.573 54.840 -0.464 0.000 0.822 80 L CB 1.850 43.154 42.059 -1.259 0.000 1.256 80 L HN 0.461 nan 8.230 nan 0.000 0.413 81 V N 5.305 125.084 119.914 -0.224 0.000 2.715 81 V HA 0.932 5.052 4.120 0.001 0.000 0.310 81 V C -0.582 175.407 176.094 -0.176 0.000 1.054 81 V CA -0.240 61.951 62.300 -0.183 0.000 0.928 81 V CB 1.991 33.749 31.823 -0.109 0.000 1.007 81 V HN 0.763 nan 8.190 nan 0.000 0.437 82 V N 0.783 120.675 119.914 -0.036 0.000 3.175 82 V HA 0.823 4.944 4.120 0.001 0.000 0.264 82 V C -0.760 175.325 176.094 -0.016 0.000 1.816 82 V CA -0.595 61.691 62.300 -0.023 0.000 0.989 82 V CB 1.322 33.128 31.823 -0.028 0.000 1.332 82 V HN 1.003 nan 8.190 nan 0.000 0.466 83 S N -0.002 115.696 115.700 -0.003 0.000 2.740 83 S HA 0.809 5.280 4.470 0.001 0.000 0.300 83 S C -2.573 172.030 174.600 0.006 0.000 1.147 83 S CA -1.354 56.842 58.200 -0.006 0.000 0.871 83 S CB 1.823 65.020 63.200 -0.005 0.000 1.173 83 S HN 0.575 nan 8.310 nan 0.000 0.510 84 P HA -0.046 nan 4.420 nan 0.000 0.222 84 P C 1.482 178.795 177.300 0.022 0.000 1.147 84 P CA 0.870 63.971 63.100 0.001 0.000 0.790 84 P CB -0.238 31.446 31.700 -0.027 0.000 0.780 85 V N -4.278 115.650 119.914 0.023 0.000 3.380 85 V HA -0.021 4.099 4.120 0.001 0.000 0.268 85 V C 1.236 177.365 176.094 0.058 0.000 1.168 85 V CA 1.451 63.772 62.300 0.035 0.000 1.156 85 V CB -1.106 30.734 31.823 0.028 0.000 0.785 85 V HN 0.006 nan 8.190 nan 0.000 0.487 86 D N 0.560 121.005 120.400 0.075 0.000 2.340 86 D HA 0.059 4.700 4.640 0.001 0.000 0.220 86 D C 0.762 177.179 176.300 0.195 0.000 1.039 86 D CA 0.485 54.566 54.000 0.135 0.000 0.866 86 D CB 0.100 40.968 40.800 0.114 0.000 0.913 86 D HN 0.450 nan 8.370 nan 0.000 0.523 87 T N 1.493 116.126 114.554 0.132 0.000 2.829 87 T HA 0.439 4.790 4.350 0.001 0.000 0.293 87 T C 0.284 175.057 174.700 0.122 0.000 0.970 87 T CA 0.054 62.242 62.100 0.147 0.000 1.168 87 T CB 0.912 69.844 68.868 0.108 0.000 0.911 87 T HN 0.166 nan 8.240 nan 0.000 0.535 88 A N 3.262 126.169 122.820 0.145 0.000 2.415 88 A HA 0.616 4.937 4.320 0.001 0.000 0.294 88 A C -0.437 177.135 177.584 -0.020 0.000 1.019 88 A CA -1.009 51.022 52.037 -0.010 0.000 0.603 88 A CB 0.625 19.500 19.000 -0.209 0.000 1.382 88 A HN 0.545 nan 8.150 nan 0.000 0.483 89 T N 1.029 115.501 114.554 -0.138 0.000 2.837 89 T HA 0.593 4.944 4.350 0.001 0.000 0.285 89 T C -1.311 173.143 174.700 -0.410 0.000 0.984 89 T CA 0.520 62.505 62.100 -0.192 0.000 1.049 89 T CB 0.094 68.806 68.868 -0.259 0.000 0.947 89 T HN 0.335 nan 8.240 nan 0.000 0.472 90 Y N 2.345 122.505 120.300 -0.234 0.000 2.328 90 Y HA 0.540 5.090 4.550 0.001 0.000 0.337 90 Y C -0.370 175.486 175.900 -0.073 0.000 0.966 90 Y CA -0.962 57.120 58.100 -0.031 0.000 1.136 90 Y CB 0.870 39.391 38.460 0.102 0.000 1.170 90 Y HN 0.539 nan 8.280 nan 0.000 0.470 91 F N 2.415 122.596 119.950 0.385 0.000 2.492 91 F HA 0.619 5.147 4.527 0.001 0.000 0.327 91 F C 0.043 175.761 175.800 -0.136 0.000 1.079 91 F CA -1.204 56.918 58.000 0.203 0.000 0.967 91 F CB 1.212 40.376 39.000 0.273 0.000 1.169 91 F HN 0.487 nan 8.300 nan 0.000 0.472 92 c N 1.125 119.586 118.600 -0.231 0.000 2.493 92 c HA 1.012 5.583 4.570 0.001 0.000 0.326 92 c C -0.408 173.383 174.090 -0.499 0.000 1.200 92 c CA -0.687 55.167 56.329 -0.792 0.000 1.739 92 c CB 0.425 42.204 42.510 -1.218 0.000 2.300 92 c HN 1.127 nan 8.230 nan 0.000 0.500 93 A N 1.750 124.188 122.820 -0.637 0.000 2.572 93 A HA 0.714 5.035 4.320 0.001 0.000 0.295 93 A C -1.106 176.194 177.584 -0.472 0.000 1.072 93 A CA -0.343 51.301 52.037 -0.655 0.000 0.691 93 A CB 1.020 19.204 19.000 -1.360 0.000 1.291 93 A HN 1.177 nan 8.150 nan 0.000 0.404 94 H N 1.699 120.491 119.070 -0.464 0.000 2.487 94 H HA 0.528 5.085 4.556 0.001 0.000 0.333 94 H C -0.623 174.461 175.328 -0.407 0.000 1.114 94 H CA -0.128 55.615 56.048 -0.509 0.000 1.310 94 H CB 0.801 30.215 29.762 -0.581 0.000 1.462 94 H HN 0.692 nan 8.280 nan 0.000 0.516 95 R N 4.766 124.633 120.500 -1.055 0.000 2.439 95 R HA 0.276 4.616 4.340 0.001 0.000 0.310 95 R C -0.448 175.314 176.300 -0.897 0.000 0.955 95 R CA -0.820 54.855 56.100 -0.708 0.000 0.853 95 R CB 1.169 31.239 30.300 -0.384 0.000 1.171 95 R HN 0.754 nan 8.270 nan 0.000 0.449 96 R N 1.224 121.403 120.500 -0.536 0.000 2.594 96 R HA 0.177 4.518 4.340 0.001 0.000 0.272 96 R C 0.511 176.694 176.300 -0.195 0.000 1.074 96 R CA 0.223 56.149 56.100 -0.291 0.000 1.105 96 R CB 0.925 31.185 30.300 -0.068 0.000 1.008 96 R HN 0.719 nan 8.270 nan 0.000 0.472 97 G N 2.399 111.121 108.800 -0.130 0.000 2.535 97 G HA2 0.388 4.349 3.960 0.001 0.000 0.303 97 G HA3 0.388 4.349 3.960 0.001 0.000 0.303 97 G C -2.442 172.447 174.900 -0.019 0.000 1.237 97 G CA -1.256 43.768 45.100 -0.127 0.000 0.986 97 G HN 0.330 nan 8.290 nan 0.000 0.494 98 P HA 0.201 nan 4.420 nan 0.000 0.272 98 P C 0.605 177.998 177.300 0.155 0.000 1.223 98 P CA -0.033 63.138 63.100 0.118 0.000 0.784 98 P CB 0.678 32.499 31.700 0.201 0.000 0.923 99 T N 1.010 115.619 114.554 0.093 0.000 3.361 99 T HA 0.081 4.431 4.350 0.001 0.000 0.251 99 T C 0.579 175.317 174.700 0.063 0.000 1.131 99 T CA 0.591 62.735 62.100 0.072 0.000 1.001 99 T CB -0.589 68.304 68.868 0.043 0.000 1.003 99 T HN 0.192 nan 8.240 nan 0.000 0.558 100 M N 3.025 122.676 119.600 0.086 0.000 2.151 100 M HA 0.194 4.675 4.480 0.001 0.000 0.349 100 M C 0.886 177.315 176.300 0.215 0.000 1.284 100 M CA -1.062 54.244 55.300 0.011 0.000 1.173 100 M CB 0.766 33.298 32.600 -0.114 0.000 1.469 100 M HN 0.148 nan 8.290 nan 0.000 0.439 101 D N 2.116 122.591 120.400 0.125 0.000 2.234 101 D HA 0.002 4.643 4.640 0.001 0.000 0.205 101 D C 0.138 176.585 176.300 0.245 0.000 0.962 101 D CA 0.638 54.746 54.000 0.180 0.000 0.855 101 D CB 0.403 41.275 40.800 0.120 0.000 0.951 101 D HN 0.315 nan 8.370 nan 0.000 0.500 102 V N 0.229 120.287 119.914 0.241 0.000 2.638 102 V HA 0.401 4.521 4.120 0.001 0.000 0.306 102 V C -1.254 174.996 176.094 0.260 0.000 1.052 102 V CA -1.049 61.404 62.300 0.254 0.000 0.885 102 V CB 1.762 33.646 31.823 0.101 0.000 0.999 102 V HN 0.023 nan 8.190 nan 0.000 0.424 103 W N 1.588 122.884 121.300 -0.008 0.000 2.719 103 W HA 0.794 5.455 4.660 0.001 0.000 0.352 103 W C 0.670 177.224 176.519 0.058 0.000 1.085 103 W CA -0.633 56.709 57.345 -0.005 0.000 1.187 103 W CB 1.590 30.999 29.460 -0.084 0.000 1.417 103 W HN 0.788 nan 8.180 nan 0.000 0.557 104 G N 0.334 109.328 108.800 0.324 0.000 2.580 104 G HA2 0.253 4.214 3.960 0.001 0.000 0.278 104 G HA3 0.253 4.214 3.960 0.001 0.000 0.278 104 G C 0.601 175.734 174.900 0.389 0.000 1.212 104 G CA -0.399 44.865 45.100 0.272 0.000 0.939 104 G HN 0.608 nan 8.290 nan 0.000 0.513 105 Q N -0.495 119.475 119.800 0.283 0.000 2.224 105 Q HA 0.253 4.593 4.340 0.001 0.000 0.203 105 Q C 0.932 177.134 176.000 0.337 0.000 0.970 105 Q CA 1.023 56.996 55.803 0.283 0.000 0.865 105 Q CB -0.174 28.664 28.738 0.167 0.000 0.922 105 Q HN 1.626 nan 8.270 nan 0.000 0.445 106 G N 1.125 110.056 108.800 0.220 0.000 2.697 106 G HA2 -0.085 3.875 3.960 0.001 0.000 0.686 106 G HA3 -0.085 3.875 3.960 0.001 0.000 0.686 106 G C -1.381 173.473 174.900 -0.076 0.000 1.179 106 G CA -0.263 44.742 45.100 -0.157 0.000 0.765 106 G HN 0.337 nan 8.290 nan 0.000 0.649 107 I N 1.599 122.132 120.570 -0.061 0.000 2.436 107 I HA 0.535 4.706 4.170 0.001 0.000 0.289 107 I C 0.305 176.455 176.117 0.054 0.000 1.010 107 I CA -0.709 60.612 61.300 0.035 0.000 1.098 107 I CB 1.801 39.860 38.000 0.097 0.000 1.266 107 I HN 0.595 nan 8.210 nan 0.000 0.434 108 T N 6.654 121.236 114.554 0.045 0.000 2.780 108 T HA 0.396 4.746 4.350 0.001 0.000 0.294 108 T C -0.316 174.446 174.700 0.103 0.000 0.949 108 T CA -0.290 61.854 62.100 0.072 0.000 1.074 108 T CB 1.052 69.947 68.868 0.046 0.000 0.910 108 T HN 0.296 nan 8.240 nan 0.000 0.501 109 V N 4.129 124.141 119.914 0.164 0.000 2.531 109 V HA 0.469 4.590 4.120 0.001 0.000 0.301 109 V C 0.161 176.350 176.094 0.158 0.000 1.034 109 V CA -0.868 61.513 62.300 0.135 0.000 0.865 109 V CB 2.052 33.926 31.823 0.085 0.000 0.995 109 V HN 0.932 nan 8.190 nan 0.000 0.424 110 T N 5.716 120.358 114.554 0.147 0.000 2.855 110 T HA 0.636 4.987 4.350 0.001 0.000 0.281 110 T C -0.223 174.573 174.700 0.161 0.000 1.007 110 T CA -0.336 61.876 62.100 0.186 0.000 1.009 110 T CB 1.411 70.441 68.868 0.269 0.000 0.983 110 T HN 0.423 nan 8.240 nan 0.000 0.455 111 I N 2.641 123.286 120.570 0.125 0.000 2.428 111 I HA 0.414 4.585 4.170 0.001 0.000 0.279 111 I C 0.026 176.151 176.117 0.014 0.000 1.040 111 I CA -0.347 60.991 61.300 0.063 0.000 1.171 111 I CB 0.838 38.859 38.000 0.037 0.000 1.312 111 I HN 0.483 nan 8.210 nan 0.000 0.470 112 S N 2.238 117.927 115.700 -0.018 0.000 2.541 112 S HA 0.290 4.761 4.470 0.001 0.000 0.280 112 S C 0.746 175.220 174.600 -0.210 0.000 1.112 112 S CA -0.517 57.565 58.200 -0.197 0.000 0.925 112 S CB 2.022 64.914 63.200 -0.513 0.000 1.067 112 S HN 0.706 nan 8.310 nan 0.000 0.479 113 S N 1.429 116.999 115.700 -0.216 0.000 2.593 113 S HA 0.120 4.591 4.470 0.001 0.000 0.217 113 S C 0.739 175.207 174.600 -0.221 0.000 0.966 113 S CA -0.044 58.059 58.200 -0.162 0.000 0.914 113 S CB -0.153 62.972 63.200 -0.126 0.000 0.776 113 S HN 0.552 nan 8.310 nan 0.000 0.523 114 T N 2.403 116.715 114.554 -0.404 0.000 2.882 114 T HA 0.490 4.840 4.350 0.001 0.000 0.287 114 T C -0.078 174.384 174.700 -0.397 0.000 1.014 114 T CA -0.191 61.611 62.100 -0.497 0.000 1.049 114 T CB 1.406 69.805 68.868 -0.781 0.000 1.001 114 T HN 0.368 nan 8.240 nan 0.000 0.525 115 S N 0.699 116.292 115.700 -0.178 0.000 2.607 115 S HA 0.431 4.902 4.470 0.001 0.000 0.303 115 S C -0.156 174.561 174.600 0.196 0.000 1.086 115 S CA -0.766 57.453 58.200 0.031 0.000 0.995 115 S CB 0.914 64.127 63.200 0.021 0.000 1.084 115 S HN 0.694 nan 8.310 nan 0.000 0.507 116 T N 3.978 118.697 114.554 0.274 0.000 2.765 116 T HA 0.106 4.457 4.350 0.001 0.000 0.275 116 T C -0.157 174.696 174.700 0.255 0.000 1.007 116 T CA 0.893 63.182 62.100 0.314 0.000 1.175 116 T CB -0.438 68.556 68.868 0.211 0.000 0.993 116 T HN 0.518 nan 8.240 nan 0.000 0.510 117 K N 1.912 122.503 120.400 0.318 0.000 2.543 117 K HA 0.509 4.829 4.320 0.001 0.000 0.255 117 K C 0.033 176.745 176.600 0.185 0.000 0.934 117 K CA -0.727 55.689 56.287 0.216 0.000 0.810 117 K CB 1.823 34.416 32.500 0.156 0.000 1.315 117 K HN 0.696 nan 8.250 nan 0.000 0.433 118 G N 3.287 112.173 108.800 0.143 0.000 2.503 118 G HA2 0.360 4.321 3.960 0.001 0.000 0.257 118 G HA3 0.360 4.321 3.960 0.001 0.000 0.257 118 G C -2.442 172.463 174.900 0.008 0.000 1.214 118 G CA -0.968 44.179 45.100 0.078 0.000 0.839 118 G HN 0.392 nan 8.290 nan 0.000 0.559 119 P HA 0.237 nan 4.420 nan 0.000 0.277 119 P C -0.501 176.729 177.300 -0.117 0.000 1.240 119 P CA -0.340 62.728 63.100 -0.053 0.000 0.798 119 P CB 1.523 33.119 31.700 -0.174 0.000 0.979 120 S N 0.655 116.249 115.700 -0.176 0.000 2.462 120 S HA 0.377 4.848 4.470 0.001 0.000 0.294 120 S C -0.105 174.098 174.600 -0.661 0.000 1.144 120 S CA -0.602 57.356 58.200 -0.403 0.000 1.088 120 S CB 0.789 63.758 63.200 -0.386 0.000 1.009 120 S HN 0.196 nan 8.310 nan 0.000 0.484 121 V N 4.871 124.387 119.914 -0.663 0.000 2.384 121 V HA 0.533 4.654 4.120 0.001 0.000 0.287 121 V C -1.030 174.719 176.094 -0.574 0.000 1.020 121 V CA -0.502 61.491 62.300 -0.511 0.000 0.850 121 V CB 0.465 32.131 31.823 -0.260 0.000 0.987 121 V HN 0.705 nan 8.190 nan 0.000 0.436 122 F N 6.003 125.973 119.950 0.032 0.000 2.538 122 F HA 0.679 5.207 4.527 0.001 0.000 0.325 122 F C -2.146 173.688 175.800 0.057 0.000 1.066 122 F CA -2.932 55.093 58.000 0.041 0.000 0.946 122 F CB 1.836 40.862 39.000 0.044 0.000 1.199 122 F HN 0.270 nan 8.300 nan 0.000 0.473 123 P HA 0.327 nan 4.420 nan 0.000 0.282 123 P C -1.113 176.296 177.300 0.182 0.000 1.249 123 P CA -0.215 63.004 63.100 0.197 0.000 0.806 123 P CB 1.638 33.436 31.700 0.163 0.000 0.984 124 L N 2.237 123.567 121.223 0.177 0.000 2.353 124 L HA 0.584 4.925 4.340 0.001 0.000 0.270 124 L C 0.202 177.139 176.870 0.111 0.000 1.003 124 L CA -0.605 54.318 54.840 0.138 0.000 0.862 124 L CB 1.309 43.459 42.059 0.152 0.000 1.221 124 L HN 0.401 nan 8.230 nan 0.000 0.430 125 A N 4.017 126.886 122.820 0.083 0.000 2.337 125 A HA 0.893 5.214 4.320 0.001 0.000 0.329 125 A C -2.028 175.578 177.584 0.036 0.000 1.146 125 A CA -1.297 50.777 52.037 0.062 0.000 0.800 125 A CB 0.443 19.484 19.000 0.068 0.000 1.220 125 A HN 0.559 nan 8.150 nan 0.000 0.472 137 A N 1.409 124.192 122.820 -0.062 0.000 2.337 137 A HA 1.047 5.368 4.320 0.001 0.000 0.329 137 A C 0.421 177.939 177.584 -0.111 0.000 1.146 137 A CA 0.022 52.016 52.037 -0.073 0.000 0.800 137 A CB 0.863 19.818 19.000 -0.074 0.000 1.220 137 A HN 2.201 nan 8.150 nan 0.000 0.472 138 A N 1.010 123.778 122.820 -0.088 0.000 2.299 138 A HA 0.929 5.249 4.320 0.001 0.000 0.332 138 A C -0.578 176.937 177.584 -0.116 0.000 1.131 138 A CA -0.589 51.390 52.037 -0.097 0.000 0.844 138 A CB 1.056 20.035 19.000 -0.035 0.000 1.251 138 A HN 2.023 nan 8.150 nan 0.000 0.486 139 L N -0.531 120.612 121.223 -0.132 0.000 2.921 139 L HA 0.699 5.039 4.340 0.001 0.000 0.261 139 L C -0.436 176.406 176.870 -0.047 0.000 0.984 139 L CA 0.275 55.052 54.840 -0.105 0.000 0.951 139 L CB 1.674 43.591 42.059 -0.236 0.000 1.495 139 L HN 1.592 nan 8.230 nan 0.000 0.414 140 G N 0.739 109.644 108.800 0.174 0.000 2.340 140 G HA2 0.499 4.460 3.960 0.001 0.000 0.299 140 G HA3 0.499 4.460 3.960 0.001 0.000 0.299 140 G C -2.154 173.032 174.900 0.477 0.000 1.291 140 G CA -0.199 45.179 45.100 0.462 0.000 0.841 140 G HN 0.714 nan 8.290 nan 0.000 0.500 141 c N 0.077 118.924 118.600 0.412 0.000 2.432 141 c HA 0.578 5.149 4.570 0.001 0.000 0.334 141 c C 0.021 174.205 174.090 0.156 0.000 1.155 141 c CA -0.591 55.850 56.329 0.187 0.000 1.335 141 c CB 0.182 42.684 42.510 -0.015 0.000 1.964 141 c HN 0.819 nan 8.230 nan 0.000 0.444 142 L N 5.096 126.422 121.223 0.171 0.000 2.433 142 L HA 0.398 4.738 4.340 0.001 0.000 0.275 142 L C -0.184 176.741 176.870 0.092 0.000 1.128 142 L CA 0.703 55.647 54.840 0.174 0.000 0.875 142 L CB 0.554 42.764 42.059 0.251 0.000 1.171 142 L HN 0.547 nan 8.230 nan 0.000 0.463 143 V N 6.388 126.356 119.914 0.090 0.000 2.270 143 V HA 0.330 4.451 4.120 0.001 0.000 0.263 143 V C 0.275 176.471 176.094 0.170 0.000 1.066 143 V CA -0.549 61.768 62.300 0.028 0.000 0.857 143 V CB 0.217 32.015 31.823 -0.042 0.000 1.099 143 V HN 0.731 nan 8.190 nan 0.000 0.476 144 K N 2.787 123.260 120.400 0.122 0.000 2.156 144 K HA 0.399 4.720 4.320 0.001 0.000 0.254 144 K C -0.566 176.150 176.600 0.193 0.000 0.950 144 K CA -0.539 55.870 56.287 0.203 0.000 0.849 144 K CB 0.986 33.629 32.500 0.238 0.000 1.100 144 K HN 0.586 nan 8.250 nan 0.000 0.434 145 D N 2.134 122.635 120.400 0.167 0.000 2.848 145 D HA -0.210 4.431 4.640 0.001 0.000 0.245 145 D C -1.212 175.164 176.300 0.127 0.000 1.122 145 D CA 1.218 55.275 54.000 0.094 0.000 0.769 145 D CB -1.353 39.501 40.800 0.089 0.000 1.025 145 D HN 0.497 nan 8.370 nan 0.000 0.423 146 Y N -1.522 118.799 120.300 0.036 0.000 2.633 146 Y HA 0.833 5.384 4.550 0.001 0.000 0.339 146 Y C -0.941 175.071 175.900 0.187 0.000 1.045 146 Y CA -1.799 56.261 58.100 -0.067 0.000 1.098 146 Y CB 1.552 39.763 38.460 -0.415 0.000 1.296 146 Y HN -0.032 nan 8.280 nan 0.000 0.494 147 F N 2.454 122.464 119.950 0.101 0.000 2.669 147 F HA 0.595 5.123 4.527 0.001 0.000 0.315 147 F C -3.074 172.965 175.800 0.399 0.000 1.109 147 F CA -1.688 56.456 58.000 0.239 0.000 1.028 147 F CB 2.265 41.338 39.000 0.121 0.000 1.287 147 F HN 0.471 nan 8.300 nan 0.000 0.452 148 P HA 0.290 nan 4.420 nan 0.000 0.336 148 P C -1.051 176.172 177.300 -0.129 0.000 1.288 148 P CA -0.262 62.332 63.100 -0.842 0.000 0.766 148 P CB 1.330 32.430 31.700 -0.999 0.000 1.461 149 E N 0.145 120.121 120.200 -0.374 0.000 2.374 149 E HA 0.261 4.612 4.350 0.001 0.000 0.260 149 E C -1.712 174.824 176.600 -0.107 0.000 1.101 149 E CA -0.915 55.342 56.400 -0.239 0.000 0.907 149 E CB -0.032 29.402 29.700 -0.443 0.000 1.014 149 E HN 0.441 nan 8.360 nan 0.000 0.427 150 P HA 0.453 nan 4.420 nan 0.000 0.332 150 P C -1.147 176.174 177.300 0.036 0.000 1.256 150 P CA -0.593 62.495 63.100 -0.021 0.000 0.819 150 P CB 1.635 33.299 31.700 -0.059 0.000 1.377 151 V N -0.821 119.059 119.914 -0.057 0.000 2.971 151 V HA 0.590 4.711 4.120 0.001 0.000 0.309 151 V C -0.838 175.184 176.094 -0.120 0.000 1.130 151 V CA -0.379 61.834 62.300 -0.145 0.000 0.964 151 V CB 2.111 33.636 31.823 -0.496 0.000 1.029 151 V HN 0.955 nan 8.190 nan 0.000 0.427 152 T N 2.748 117.233 114.554 -0.115 0.000 2.855 152 T HA 0.837 5.188 4.350 0.001 0.000 0.281 152 T C -1.106 173.526 174.700 -0.114 0.000 1.007 152 T CA -0.598 61.447 62.100 -0.092 0.000 1.009 152 T CB 1.585 70.407 68.868 -0.077 0.000 0.983 152 T HN 0.700 nan 8.240 nan 0.000 0.455 153 V N 3.207 123.064 119.914 -0.095 0.000 2.623 153 V HA 0.765 4.886 4.120 0.001 0.000 0.304 153 V C -0.110 175.913 176.094 -0.117 0.000 1.054 153 V CA -0.695 61.522 62.300 -0.139 0.000 0.882 153 V CB 1.776 33.530 31.823 -0.116 0.000 1.002 153 V HN 1.306 nan 8.190 nan 0.000 0.424 154 S N 3.034 118.615 115.700 -0.199 0.000 2.632 154 S HA 0.828 5.298 4.470 0.001 0.000 0.289 154 S C -1.806 172.638 174.600 -0.259 0.000 1.115 154 S CA -0.763 57.374 58.200 -0.105 0.000 0.889 154 S CB 1.979 65.150 63.200 -0.049 0.000 1.116 154 S HN 0.523 nan 8.310 nan 0.000 0.486 155 W N 1.085 122.390 121.300 0.009 0.000 2.656 155 W HA 0.554 5.214 4.660 0.001 0.000 0.327 155 W C -0.097 176.439 176.519 0.029 0.000 1.041 155 W CA -0.199 57.166 57.345 0.033 0.000 1.229 155 W CB 1.053 30.544 29.460 0.051 0.000 1.397 155 W HN 0.857 nan 8.180 nan 0.000 0.479 156 N N 2.053 120.895 118.700 0.238 0.000 2.738 156 N HA -0.240 4.500 4.740 0.001 0.000 0.249 156 N C 0.390 175.940 175.510 0.067 0.000 1.047 156 N CA 1.595 54.726 53.050 0.135 0.000 0.707 156 N CB -1.625 36.950 38.487 0.146 0.000 0.937 156 N HN 0.541 nan 8.380 nan 0.000 0.545 157 S N -2.418 113.299 115.700 0.028 0.000 3.445 157 S HA -0.204 4.267 4.470 0.001 0.000 0.319 157 S C 1.283 175.892 174.600 0.015 0.000 1.209 157 S CA 2.061 60.263 58.200 0.003 0.000 0.934 157 S CB -1.310 61.889 63.200 -0.002 0.000 0.999 157 S HN 1.701 nan 8.310 nan 0.000 0.582 158 G N -1.177 107.647 108.800 0.041 0.000 2.218 158 G HA2 -0.066 3.895 3.960 0.001 0.000 0.216 158 G HA3 -0.066 3.895 3.960 0.001 0.000 0.216 158 G C 0.742 175.672 174.900 0.050 0.000 0.994 158 G CA 0.844 45.969 45.100 0.041 0.000 0.637 158 G HN 1.608 nan 8.290 nan 0.000 0.505 159 A N -0.411 122.443 122.820 0.057 0.000 2.123 159 A HA 0.643 4.964 4.320 0.001 0.000 0.214 159 A C 1.069 178.692 177.584 0.064 0.000 1.152 159 A CA 0.854 52.919 52.037 0.048 0.000 0.728 159 A CB 0.118 19.138 19.000 0.033 0.000 0.814 159 A HN 0.781 nan 8.150 nan 0.000 0.464 160 L N 0.973 122.263 121.223 0.111 0.000 2.287 160 L HA 0.360 4.700 4.340 0.001 0.000 0.287 160 L C 0.918 177.848 176.870 0.100 0.000 1.022 160 L CA 0.375 55.284 54.840 0.115 0.000 0.814 160 L CB 1.798 43.975 42.059 0.197 0.000 1.217 160 L HN 0.443 nan 8.230 nan 0.000 0.420 161 T N -1.806 112.768 114.554 0.032 0.000 3.051 161 T HA 0.047 4.398 4.350 0.001 0.000 0.254 161 T C 0.751 175.415 174.700 -0.060 0.000 0.916 161 T CA -0.098 62.005 62.100 0.006 0.000 0.894 161 T CB 0.281 69.153 68.868 0.008 0.000 1.251 161 T HN 0.370 nan 8.240 nan 0.000 0.517 162 S N 0.999 116.663 115.700 -0.060 0.000 2.481 162 S HA 0.487 4.958 4.470 0.001 0.000 0.276 162 S C 1.439 175.951 174.600 -0.147 0.000 1.247 162 S CA 0.664 58.810 58.200 -0.090 0.000 1.053 162 S CB -0.284 62.885 63.200 -0.053 0.000 0.925 162 S HN 1.448 nan 8.310 nan 0.000 0.491 163 G N 3.085 111.760 108.800 -0.207 0.000 2.141 163 G HA2 -0.197 3.763 3.960 0.001 0.000 0.242 163 G HA3 -0.197 3.763 3.960 0.001 0.000 0.242 163 G C -0.049 174.613 174.900 -0.396 0.000 0.982 163 G CA 0.046 44.990 45.100 -0.261 0.000 0.662 163 G HN 0.924 nan 8.290 nan 0.000 0.527 164 V N 1.746 121.398 119.914 -0.438 0.000 2.539 164 V HA 0.669 4.790 4.120 0.001 0.000 0.292 164 V C 0.022 175.771 176.094 -0.574 0.000 1.045 164 V CA -0.697 61.357 62.300 -0.411 0.000 0.945 164 V CB 1.644 33.353 31.823 -0.189 0.000 0.993 164 V HN 0.353 nan 8.190 nan 0.000 0.464 165 H N 1.809 120.809 119.070 -0.117 0.000 3.172 165 H HA 0.347 4.903 4.556 0.001 0.000 0.322 165 H C -0.629 174.540 175.328 -0.265 0.000 1.003 165 H CA -0.424 55.471 56.048 -0.255 0.000 1.466 165 H CB 1.865 31.404 29.762 -0.372 0.000 1.673 165 H HN 0.558 nan 8.280 nan 0.000 0.512 166 T N 4.902 119.403 114.554 -0.089 0.000 2.743 166 T HA 0.311 4.661 4.350 0.001 0.000 0.292 166 T C 0.405 175.025 174.700 -0.135 0.000 0.972 166 T CA -0.420 61.678 62.100 -0.004 0.000 0.967 166 T CB 0.124 69.033 68.868 0.068 0.000 0.926 166 T HN 0.143 nan 8.240 nan 0.000 0.459 167 F N 3.549 123.578 119.950 0.131 0.000 2.380 167 F HA 0.396 4.923 4.527 0.001 0.000 0.325 167 F C -1.661 174.196 175.800 0.096 0.000 1.136 167 F CA -2.277 55.783 58.000 0.101 0.000 1.171 167 F CB 0.051 39.107 39.000 0.093 0.000 1.230 167 F HN 0.332 nan 8.300 nan 0.000 0.554 168 P HA 0.200 nan 4.420 nan 0.000 0.271 168 P C -1.098 176.338 177.300 0.226 0.000 1.216 168 P CA -0.208 63.011 63.100 0.198 0.000 0.776 168 P CB 0.618 32.420 31.700 0.171 0.000 0.881 169 A N 2.641 125.583 122.820 0.204 0.000 2.340 169 A HA 0.507 4.828 4.320 0.001 0.000 0.268 169 A C 0.019 177.761 177.584 0.263 0.000 1.100 169 A CA -0.350 51.838 52.037 0.252 0.000 0.803 169 A CB 0.154 19.319 19.000 0.276 0.000 1.043 169 A HN 0.452 nan 8.150 nan 0.000 0.488 170 V N 0.831 120.884 119.914 0.231 0.000 2.547 170 V HA 0.595 4.716 4.120 0.001 0.000 0.299 170 V C -0.036 176.120 176.094 0.103 0.000 1.040 170 V CA -0.930 61.466 62.300 0.159 0.000 0.913 170 V CB 1.350 33.222 31.823 0.082 0.000 0.992 170 V HN 0.803 nan 8.190 nan 0.000 0.449 171 L N 4.039 125.252 121.223 -0.017 0.000 2.283 171 L HA 0.406 4.747 4.340 0.001 0.000 0.287 171 L C 0.468 177.235 176.870 -0.173 0.000 1.073 171 L CA -0.059 54.594 54.840 -0.311 0.000 0.822 171 L CB 1.067 42.937 42.059 -0.314 0.000 1.186 171 L HN 0.889 nan 8.230 nan 0.000 0.436 172 Q N 1.382 121.076 119.800 -0.177 0.000 2.382 172 Q HA 0.050 4.391 4.340 0.001 0.000 0.229 172 Q C 1.329 177.263 176.000 -0.111 0.000 1.006 172 Q CA 0.097 55.837 55.803 -0.105 0.000 0.916 172 Q CB 1.004 29.694 28.738 -0.080 0.000 1.235 172 Q HN 0.778 nan 8.270 nan 0.000 0.512 173 S N -0.604 115.051 115.700 -0.075 0.000 2.493 173 S HA -0.177 4.294 4.470 0.001 0.000 0.243 173 S C 1.637 176.185 174.600 -0.086 0.000 0.991 173 S CA 1.200 59.357 58.200 -0.071 0.000 0.957 173 S CB -0.315 62.856 63.200 -0.048 0.000 0.756 173 S HN 0.661 nan 8.310 nan 0.000 0.521 174 S N 0.460 116.103 115.700 -0.095 0.000 2.496 174 S HA 0.413 4.884 4.470 0.001 0.000 0.224 174 S C 1.677 176.183 174.600 -0.157 0.000 0.996 174 S CA 0.490 58.629 58.200 -0.103 0.000 0.927 174 S CB -0.581 62.572 63.200 -0.079 0.000 0.774 174 S HN 1.435 nan 8.310 nan 0.000 0.524 175 G N 0.412 109.094 108.800 -0.198 0.000 2.176 175 G HA2 -0.168 3.793 3.960 0.001 0.000 0.232 175 G HA3 -0.168 3.793 3.960 0.001 0.000 0.232 175 G C -0.200 174.496 174.900 -0.340 0.000 0.986 175 G CA 0.098 45.022 45.100 -0.294 0.000 0.643 175 G HN 0.515 nan 8.290 nan 0.000 0.522 176 L N -0.191 120.888 121.223 -0.240 0.000 2.330 176 L HA 0.725 5.065 4.340 0.001 0.000 0.271 176 L C 0.266 176.963 176.870 -0.289 0.000 1.013 176 L CA -1.623 53.119 54.840 -0.164 0.000 0.816 176 L CB 1.199 43.208 42.059 -0.083 0.000 1.287 176 L HN 0.059 nan 8.230 nan 0.000 0.435 177 Y N 0.237 120.336 120.300 -0.334 0.000 2.316 177 Y HA 0.478 5.028 4.550 0.001 0.000 0.324 177 Y C 0.561 176.208 175.900 -0.421 0.000 1.267 177 Y CA 0.101 57.913 58.100 -0.480 0.000 1.311 177 Y CB 1.814 39.746 38.460 -0.879 0.000 1.267 177 Y HN 0.478 nan 8.280 nan 0.000 0.516 178 S N 2.571 118.317 115.700 0.077 0.000 2.569 178 S HA 0.822 5.293 4.470 0.001 0.000 0.280 178 S C -1.711 173.058 174.600 0.281 0.000 1.111 178 S CA -0.678 57.643 58.200 0.200 0.000 0.887 178 S CB 1.029 64.307 63.200 0.129 0.000 1.095 178 S HN 0.693 nan 8.310 nan 0.000 0.476 179 L N 2.359 123.764 121.223 0.303 0.000 2.622 179 L HA 0.840 5.181 4.340 0.001 0.000 0.258 179 L C -1.435 175.574 176.870 0.232 0.000 0.996 179 L CA -0.353 54.651 54.840 0.273 0.000 0.858 179 L CB 1.901 44.146 42.059 0.310 0.000 1.449 179 L HN 0.833 nan 8.230 nan 0.000 0.411 180 S N 1.045 116.911 115.700 0.276 0.000 2.569 180 S HA 0.790 5.261 4.470 0.001 0.000 0.280 180 S C -1.053 173.799 174.600 0.419 0.000 1.111 180 S CA -0.606 57.773 58.200 0.298 0.000 0.887 180 S CB 1.867 65.208 63.200 0.234 0.000 1.095 180 S HN 0.733 nan 8.310 nan 0.000 0.476 181 S N 0.951 116.884 115.700 0.389 0.000 2.614 181 S HA 0.722 5.193 4.470 0.001 0.000 0.288 181 S C -0.704 174.216 174.600 0.533 0.000 1.137 181 S CA -0.399 58.073 58.200 0.453 0.000 0.992 181 S CB 0.674 64.133 63.200 0.432 0.000 1.026 181 S HN 1.674 nan 8.310 nan 0.000 0.486 182 V N 2.305 122.442 119.914 0.371 0.000 3.074 182 V HA 1.005 5.126 4.120 0.001 0.000 0.314 182 V C -0.775 175.214 176.094 -0.175 0.000 1.117 182 V CA -0.731 61.662 62.300 0.155 0.000 1.014 182 V CB 1.627 33.580 31.823 0.216 0.000 1.057 182 V HN 0.741 nan 8.190 nan 0.000 0.438 183 V N 2.497 122.151 119.914 -0.434 0.000 2.711 183 V HA 0.758 4.879 4.120 0.001 0.000 0.304 183 V C -0.125 175.720 176.094 -0.415 0.000 1.097 183 V CA 0.584 62.548 62.300 -0.560 0.000 0.906 183 V CB 2.336 33.548 31.823 -1.018 0.000 1.015 183 V HN 1.487 nan 8.190 nan 0.000 0.427 184 T N 4.440 118.829 114.554 -0.275 0.000 2.829 184 T HA 0.858 5.208 4.350 0.001 0.000 0.282 184 T C -0.278 174.296 174.700 -0.209 0.000 0.990 184 T CA -0.162 61.818 62.100 -0.201 0.000 1.028 184 T CB 1.427 70.239 68.868 -0.094 0.000 0.951 184 T HN 1.465 nan 8.240 nan 0.000 0.460 185 V N -0.846 118.949 119.914 -0.199 0.000 3.103 185 V HA 0.725 4.846 4.120 0.001 0.000 0.311 185 V C -3.161 172.885 176.094 -0.080 0.000 1.322 185 V CA -3.086 59.128 62.300 -0.142 0.000 1.063 185 V CB 1.060 32.772 31.823 -0.185 0.000 1.090 185 V HN 0.569 nan 8.190 nan 0.000 0.462 186 P HA 0.313 nan 4.420 nan 0.000 0.274 186 P C 0.867 178.166 177.300 -0.001 0.000 1.291 186 P CA 0.475 63.570 63.100 -0.009 0.000 0.815 186 P CB 0.953 32.660 31.700 0.011 0.000 0.897 187 S N 2.459 118.152 115.700 -0.013 0.000 2.444 187 S HA -0.290 4.180 4.470 0.001 0.000 0.274 187 S C 1.866 176.477 174.600 0.018 0.000 1.130 187 S CA 2.466 60.662 58.200 -0.006 0.000 1.243 187 S CB -1.202 61.996 63.200 -0.003 0.000 1.166 187 S HN 0.570 nan 8.310 nan 0.000 0.439 188 S N 1.550 117.263 115.700 0.021 0.000 2.444 188 S HA -0.109 4.362 4.470 0.001 0.000 0.244 188 S C 1.155 175.784 174.600 0.048 0.000 1.025 188 S CA 0.790 59.008 58.200 0.030 0.000 0.995 188 S CB -0.519 62.694 63.200 0.021 0.000 0.781 188 S HN 0.464 nan 8.310 nan 0.000 0.496 194 T N 0.254 114.528 114.554 -0.466 0.000 2.928 194 T HA 0.772 5.122 4.350 0.001 0.000 0.284 194 T C -0.873 173.440 174.700 -0.644 0.000 1.008 194 T CA -0.256 61.605 62.100 -0.400 0.000 1.057 194 T CB 0.663 69.446 68.868 -0.141 0.000 1.018 194 T HN 0.404 nan 8.240 nan 0.000 0.493 195 Y N 0.200 120.576 120.300 0.126 0.000 2.338 195 Y HA 0.554 5.105 4.550 0.001 0.000 0.333 195 Y C 0.288 176.375 175.900 0.312 0.000 0.968 195 Y CA -0.849 57.393 58.100 0.236 0.000 1.123 195 Y CB 2.432 41.002 38.460 0.184 0.000 1.165 195 Y HN 0.772 nan 8.280 nan 0.000 0.452 196 T N 2.711 117.534 114.554 0.448 0.000 2.881 196 T HA 0.331 4.682 4.350 0.001 0.000 0.291 196 T C -0.755 173.852 174.700 -0.154 0.000 0.990 196 T CA -0.762 61.437 62.100 0.166 0.000 0.976 196 T CB 0.248 69.153 68.868 0.061 0.000 0.970 196 T HN 0.752 nan 8.240 nan 0.000 0.438 197 c N 3.286 121.567 118.600 -0.531 0.000 2.373 197 c HA 0.544 5.115 4.570 0.001 0.000 0.354 197 c C 0.380 174.163 174.090 -0.511 0.000 1.249 197 c CA -1.446 54.275 56.329 -1.013 0.000 1.784 197 c CB -1.782 40.129 42.510 -0.999 0.000 2.408 197 c HN 0.833 nan 8.230 nan 0.000 0.542 198 N N 2.038 120.463 118.700 -0.458 0.000 2.420 198 N HA 0.518 5.259 4.740 0.001 0.000 0.249 198 N C -0.763 174.599 175.510 -0.247 0.000 1.033 198 N CA -0.337 52.555 53.050 -0.264 0.000 0.944 198 N CB 1.241 39.620 38.487 -0.180 0.000 1.113 198 N HN 0.644 nan 8.380 nan 0.000 0.502 199 V N 2.162 121.954 119.914 -0.204 0.000 2.495 199 V HA 0.457 4.578 4.120 0.001 0.000 0.298 199 V C -0.351 175.663 176.094 -0.135 0.000 1.031 199 V CA -0.785 61.405 62.300 -0.183 0.000 0.871 199 V CB 1.559 33.262 31.823 -0.200 0.000 0.988 199 V HN 0.656 nan 8.190 nan 0.000 0.432 200 N N 2.067 120.693 118.700 -0.122 0.000 2.480 200 N HA 0.269 5.009 4.740 0.001 0.000 0.289 200 N C -1.174 174.299 175.510 -0.062 0.000 1.073 200 N CA -0.477 52.522 53.050 -0.085 0.000 0.885 200 N CB 1.287 39.725 38.487 -0.081 0.000 1.421 200 N HN 0.849 nan 8.380 nan 0.000 0.503 201 H N 3.553 122.532 119.070 -0.153 0.000 2.673 201 H HA 0.250 4.807 4.556 0.001 0.000 0.293 201 H C 0.266 175.543 175.328 -0.084 0.000 1.065 201 H CA -0.240 55.717 56.048 -0.152 0.000 1.236 201 H CB 0.960 30.625 29.762 -0.162 0.000 1.389 201 H HN 0.537 nan 8.280 nan 0.000 0.481 202 K N 3.745 123.961 120.400 -0.307 0.000 2.057 202 K HA -0.047 4.274 4.320 0.001 0.000 0.206 202 K C -0.965 175.447 176.600 -0.314 0.000 1.050 202 K CA 1.120 57.257 56.287 -0.251 0.000 0.935 202 K CB -0.449 31.945 32.500 -0.176 0.000 0.715 202 K HN 0.473 nan 8.250 nan 0.000 0.439 203 P HA -0.197 nan 4.420 nan 0.000 0.216 203 P C 1.091 178.286 177.300 -0.174 0.000 1.153 203 P CA 1.698 64.594 63.100 -0.340 0.000 0.858 203 P CB 0.071 31.531 31.700 -0.401 0.000 0.789 204 S N -3.654 111.947 115.700 -0.166 0.000 2.535 204 S HA 0.090 4.561 4.470 0.001 0.000 0.214 204 S C 0.732 175.356 174.600 0.040 0.000 0.980 204 S CA -0.146 58.105 58.200 0.086 0.000 0.907 204 S CB -0.807 62.602 63.200 0.348 0.000 0.790 204 S HN 0.012 nan 8.310 nan 0.000 0.510 205 N N 1.520 120.205 118.700 -0.026 0.000 2.746 205 N HA -0.111 4.630 4.740 0.001 0.000 0.250 205 N C -1.357 174.157 175.510 0.006 0.000 1.055 205 N CA 1.040 54.077 53.050 -0.021 0.000 0.699 205 N CB -1.537 36.942 38.487 -0.014 0.000 0.919 205 N HN 0.527 nan 8.380 nan 0.000 0.548 206 T N 1.318 115.886 114.554 0.023 0.000 2.791 206 T HA 0.364 4.715 4.350 0.001 0.000 0.288 206 T C 0.231 174.923 174.700 -0.012 0.000 0.999 206 T CA -0.427 61.686 62.100 0.022 0.000 0.952 206 T CB 1.990 70.895 68.868 0.061 0.000 0.938 206 T HN 0.094 nan 8.240 nan 0.000 0.444 207 K N 2.742 123.124 120.400 -0.030 0.000 2.413 207 K HA 0.715 5.036 4.320 0.001 0.000 0.257 207 K C -1.370 175.194 176.600 -0.060 0.000 0.946 207 K CA -0.590 55.667 56.287 -0.050 0.000 0.823 207 K CB 1.362 33.835 32.500 -0.045 0.000 1.109 207 K HN 0.332 nan 8.250 nan 0.000 0.427 208 V N 3.110 122.974 119.914 -0.083 0.000 2.760 208 V HA 0.333 4.454 4.120 0.001 0.000 0.309 208 V C -1.198 174.831 176.094 -0.108 0.000 1.077 208 V CA -0.961 61.285 62.300 -0.091 0.000 0.910 208 V CB 2.162 33.920 31.823 -0.108 0.000 1.008 208 V HN 0.749 nan 8.190 nan 0.000 0.424 209 D N 3.313 123.660 120.400 -0.088 0.000 2.408 209 D HA 0.513 5.154 4.640 0.001 0.000 0.243 209 D C -0.589 175.666 176.300 -0.076 0.000 1.075 209 D CA -0.501 53.444 54.000 -0.092 0.000 0.832 209 D CB 2.286 43.047 40.800 -0.065 0.000 1.162 209 D HN 0.406 nan 8.370 nan 0.000 0.515 210 K N 1.918 122.261 120.400 -0.095 0.000 2.502 210 K HA 0.293 4.614 4.320 0.001 0.000 0.254 210 K C -0.726 175.873 176.600 -0.003 0.000 0.947 210 K CA -0.704 55.553 56.287 -0.050 0.000 0.834 210 K CB 1.208 33.668 32.500 -0.067 0.000 1.112 210 K HN 0.182 nan 8.250 nan 0.000 0.427 211 R N 3.278 123.801 120.500 0.039 0.000 2.298 211 R HA 0.379 4.720 4.340 0.001 0.000 0.310 211 R C -1.076 175.302 176.300 0.131 0.000 1.068 211 R CA -0.452 55.703 56.100 0.092 0.000 0.957 211 R CB 0.670 31.010 30.300 0.067 0.000 1.003 211 R HN 0.386 nan 8.270 nan 0.000 0.454 212 V N 5.718 125.759 119.914 0.212 0.000 2.357 212 V HA 0.287 4.408 4.120 0.001 0.000 0.284 212 V C -0.347 175.872 176.094 0.208 0.000 1.018 212 V CA -0.662 61.769 62.300 0.218 0.000 0.841 212 V CB 1.243 33.248 31.823 0.303 0.000 0.991 212 V HN 0.873 nan 8.190 nan 0.000 0.437 213 E N 4.416 124.705 120.200 0.148 0.000 2.277 213 E HA 0.667 5.018 4.350 0.001 0.000 0.266 213 E C -2.724 173.935 176.600 0.099 0.000 0.901 213 E CA -2.072 54.408 56.400 0.133 0.000 0.782 213 E CB 1.217 30.982 29.700 0.108 0.000 1.228 213 E HN 0.394 nan 8.360 nan 0.000 0.424 214 P HA 0.000 nan 4.420 nan 0.000 0.216 214 P CA 0.000 63.134 63.100 0.056 0.000 0.800 214 P CB 0.000 31.733 31.700 0.055 0.000 0.726