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 1u8n_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPXXXX XXGAAAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLX XQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VEPKSC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.325 176.300 0.042 0.000 0.893 1 R CA 0.000 56.116 56.100 0.027 0.000 0.921 1 R CB 0.000 30.316 30.300 0.027 0.000 0.687 2 I N 3.937 124.526 120.570 0.032 0.000 2.353 2 I HA 0.346 4.517 4.170 0.001 0.000 0.293 2 I C 0.291 176.458 176.117 0.082 0.000 0.992 2 I CA -0.360 60.979 61.300 0.065 0.000 1.268 2 I CB 1.891 39.853 38.000 -0.064 0.000 1.387 2 I HN 0.666 nan 8.210 nan 0.000 0.478 3 T N 4.264 118.895 114.554 0.129 0.000 2.909 3 T HA 0.795 5.146 4.350 0.001 0.000 0.299 3 T C -0.859 173.945 174.700 0.174 0.000 1.073 3 T CA -0.810 61.363 62.100 0.121 0.000 0.999 3 T CB 1.997 70.916 68.868 0.087 0.000 1.098 3 T HN 0.259 nan 8.240 nan 0.000 0.477 4 L N 1.106 122.424 121.223 0.160 0.000 2.371 4 L HA 0.809 5.149 4.340 0.001 0.000 0.262 4 L C -0.457 176.489 176.870 0.127 0.000 1.006 4 L CA -0.774 54.168 54.840 0.170 0.000 0.818 4 L CB 2.433 44.573 42.059 0.135 0.000 1.354 4 L HN 0.883 nan 8.230 nan 0.000 0.415 5 K N 1.189 121.655 120.400 0.111 0.000 2.553 5 K HA 0.548 4.868 4.320 0.001 0.000 0.250 5 K C -1.439 175.226 176.600 0.109 0.000 0.953 5 K CA -0.605 55.744 56.287 0.104 0.000 0.800 5 K CB 1.749 34.299 32.500 0.084 0.000 1.243 5 K HN 0.551 nan 8.250 nan 0.000 0.435 6 E N 1.190 121.472 120.200 0.137 0.000 2.301 6 E HA 0.321 4.672 4.350 0.001 0.000 0.275 6 E C -0.890 175.808 176.600 0.163 0.000 1.030 6 E CA -0.284 56.238 56.400 0.205 0.000 0.852 6 E CB 1.628 31.496 29.700 0.280 0.000 1.060 6 E HN 0.569 nan 8.360 nan 0.000 0.401 7 S N 0.476 116.276 115.700 0.166 0.000 2.564 7 S HA 0.944 5.414 4.470 0.001 0.000 0.274 7 S C -0.066 174.574 174.600 0.067 0.000 1.124 7 S CA -0.322 57.935 58.200 0.095 0.000 0.869 7 S CB 2.113 65.352 63.200 0.066 0.000 1.105 7 S HN 0.806 nan 8.310 nan 0.000 0.472 8 G N 0.612 109.428 108.800 0.027 0.000 2.327 8 G HA2 0.490 4.451 3.960 0.001 0.000 0.291 8 G HA3 0.490 4.451 3.960 0.001 0.000 0.291 8 G C -3.517 171.374 174.900 -0.016 0.000 1.290 8 G CA -0.592 44.500 45.100 -0.014 0.000 0.857 8 G HN 0.771 nan 8.290 nan 0.000 0.520 9 P HA 0.333 nan 4.420 nan 0.000 0.280 9 P C -2.003 175.293 177.300 -0.006 0.000 1.244 9 P CA -1.313 61.777 63.100 -0.016 0.000 0.784 9 P CB 1.685 33.371 31.700 -0.023 0.000 0.913 10 P HA 0.056 nan 4.420 nan 0.000 0.227 10 P C -0.015 177.319 177.300 0.058 0.000 1.161 10 P CA 0.764 63.884 63.100 0.033 0.000 0.788 10 P CB 0.462 32.179 31.700 0.028 0.000 0.822 11 L N -0.418 120.844 121.223 0.064 0.000 2.386 11 L HA 0.440 4.780 4.340 0.001 0.000 0.271 11 L C -0.352 176.561 176.870 0.071 0.000 0.993 11 L CA -0.768 54.138 54.840 0.110 0.000 0.819 11 L CB 2.438 44.598 42.059 0.168 0.000 1.294 11 L HN -0.330 nan 8.230 nan 0.000 0.414 12 V N 2.318 122.271 119.914 0.065 0.000 2.971 12 V HA 0.502 4.622 4.120 0.001 0.000 0.309 12 V C -0.530 175.573 176.094 0.015 0.000 1.130 12 V CA -1.175 61.137 62.300 0.020 0.000 0.964 12 V CB 2.594 34.405 31.823 -0.020 0.000 1.029 12 V HN 0.598 nan 8.190 nan 0.000 0.427 13 K N 3.225 123.621 120.400 -0.006 0.000 2.118 13 K HA 0.507 4.827 4.320 0.001 0.000 0.267 13 K C -2.686 173.895 176.600 -0.031 0.000 0.991 13 K CA -1.699 54.573 56.287 -0.026 0.000 0.916 13 K CB 1.131 33.612 32.500 -0.032 0.000 1.041 13 K HN 0.340 nan 8.250 nan 0.000 0.455 14 P HA -0.151 nan 4.420 nan 0.000 0.266 14 P C 0.248 177.527 177.300 -0.035 0.000 1.193 14 P CA 0.988 64.067 63.100 -0.036 0.000 0.770 14 P CB 0.388 32.063 31.700 -0.043 0.000 0.836 15 T N -1.978 112.556 114.554 -0.033 0.000 9.266 15 T HA -0.284 4.067 4.350 0.001 0.000 0.342 15 T C 0.436 175.114 174.700 -0.036 0.000 1.919 15 T CA 1.118 63.198 62.100 -0.033 0.000 2.973 15 T CB -2.193 66.656 68.868 -0.031 0.000 2.373 15 T HN 0.540 nan 8.240 nan 0.000 1.071 16 Q N 1.319 121.097 119.800 -0.038 0.000 2.500 16 Q HA 0.534 4.874 4.340 0.001 0.000 0.215 16 Q C -0.027 175.941 176.000 -0.054 0.000 1.062 16 Q CA 0.139 55.917 55.803 -0.042 0.000 0.996 16 Q CB 0.510 29.226 28.738 -0.038 0.000 1.239 16 Q HN 0.450 nan 8.270 nan 0.000 0.578 17 T N 1.530 116.049 114.554 -0.059 0.000 2.795 17 T HA 0.432 4.783 4.350 0.001 0.000 0.282 17 T C -0.975 173.669 174.700 -0.094 0.000 0.980 17 T CA -0.557 61.498 62.100 -0.076 0.000 1.012 17 T CB 0.538 69.365 68.868 -0.068 0.000 0.936 17 T HN 0.262 nan 8.240 nan 0.000 0.457 18 L N 3.790 124.934 121.223 -0.132 0.000 2.305 18 L HA 0.615 4.955 4.340 0.001 0.000 0.284 18 L C -0.405 176.339 176.870 -0.210 0.000 1.013 18 L CA 0.084 54.817 54.840 -0.178 0.000 0.819 18 L CB 1.471 43.385 42.059 -0.241 0.000 1.227 18 L HN 0.548 nan 8.230 nan 0.000 0.417 19 T N 6.618 121.062 114.554 -0.184 0.000 2.786 19 T HA 0.590 4.941 4.350 0.001 0.000 0.283 19 T C -0.453 174.130 174.700 -0.195 0.000 0.992 19 T CA -0.270 61.723 62.100 -0.178 0.000 0.954 19 T CB 0.715 69.520 68.868 -0.106 0.000 0.934 19 T HN 0.442 nan 8.240 nan 0.000 0.440 20 L N 2.911 123.966 121.223 -0.279 0.000 2.346 20 L HA 0.607 4.947 4.340 0.001 0.000 0.276 20 L C 0.115 176.964 176.870 -0.035 0.000 1.006 20 L CA -0.825 53.868 54.840 -0.245 0.000 0.817 20 L CB 2.097 43.788 42.059 -0.613 0.000 1.272 20 L HN 0.542 nan 8.230 nan 0.000 0.421 21 T N 0.905 115.558 114.554 0.165 0.000 2.807 21 T HA 0.256 4.607 4.350 0.001 0.000 0.279 21 T C -0.846 174.086 174.700 0.387 0.000 0.993 21 T CA -0.350 61.907 62.100 0.261 0.000 0.970 21 T CB 1.568 70.508 68.868 0.120 0.000 0.950 21 T HN 0.607 nan 8.240 nan 0.000 0.441 22 c N 3.976 122.809 118.600 0.388 0.000 2.281 22 c HA 0.697 5.268 4.570 0.001 0.000 0.323 22 c C 0.093 174.280 174.090 0.161 0.000 1.270 22 c CA -0.396 56.051 56.329 0.197 0.000 1.559 22 c CB -1.140 41.361 42.510 -0.014 0.000 2.239 22 c HN 0.893 nan 8.230 nan 0.000 0.488 23 S N 5.678 121.428 115.700 0.082 0.000 2.451 23 S HA 0.841 5.312 4.470 0.001 0.000 0.301 23 S C -0.664 173.928 174.600 -0.014 0.000 1.116 23 S CA -0.412 57.742 58.200 -0.077 0.000 1.093 23 S CB 0.874 64.026 63.200 -0.080 0.000 1.017 23 S HN 0.752 nan 8.310 nan 0.000 0.482 24 F N -0.386 119.494 119.950 -0.116 0.000 2.640 24 F HA 0.934 5.462 4.527 0.001 0.000 0.324 24 F C -0.193 175.458 175.800 -0.248 0.000 1.077 24 F CA -1.132 56.772 58.000 -0.159 0.000 0.965 24 F CB 1.095 39.972 39.000 -0.205 0.000 1.351 24 F HN 0.542 nan 8.300 nan 0.000 0.487 25 S N -1.392 114.345 115.700 0.061 0.000 2.607 25 S HA 0.718 5.189 4.470 0.001 0.000 0.273 25 S C 0.019 174.645 174.600 0.044 0.000 1.148 25 S CA -0.419 57.766 58.200 -0.025 0.000 0.833 25 S CB 1.129 64.314 63.200 -0.026 0.000 1.130 25 S HN 2.442 nan 8.310 nan 0.000 0.470 26 G N 0.056 108.879 108.800 0.038 0.000 2.194 26 G HA2 -0.068 3.893 3.960 0.001 0.000 0.236 26 G HA3 -0.068 3.893 3.960 0.001 0.000 0.236 26 G C -0.173 174.851 174.900 0.207 0.000 0.987 26 G CA 0.472 45.637 45.100 0.108 0.000 0.635 26 G HN 2.005 nan 8.290 nan 0.000 0.520 27 F N -1.028 118.976 119.950 0.090 0.000 2.741 27 F HA 0.855 5.383 4.527 0.001 0.000 0.313 27 F C -0.573 175.348 175.800 0.203 0.000 1.153 27 F CA -0.851 57.194 58.000 0.076 0.000 0.931 27 F CB 1.194 40.175 39.000 -0.032 0.000 1.335 27 F HN 0.393 nan 8.300 nan 0.000 0.460 28 S N 0.816 116.712 115.700 0.327 0.000 2.536 28 S HA 0.562 5.033 4.470 0.001 0.000 0.298 28 S C -0.445 174.373 174.600 0.364 0.000 1.083 28 S CA -0.530 57.822 58.200 0.253 0.000 0.995 28 S CB 1.553 64.856 63.200 0.172 0.000 1.058 28 S HN 0.790 nan 8.310 nan 0.000 0.488 29 L N 4.242 125.671 121.223 0.344 0.000 2.660 29 L HA 0.277 4.618 4.340 0.001 0.000 0.238 29 L C 1.650 178.634 176.870 0.191 0.000 1.161 29 L CA 0.899 55.908 54.840 0.281 0.000 0.937 29 L CB -0.791 41.447 42.059 0.299 0.000 1.122 29 L HN 0.809 nan 8.230 nan 0.000 0.435 30 S N -3.932 111.876 115.700 0.181 0.000 2.559 30 S HA 0.194 4.665 4.470 0.001 0.000 0.226 30 S C 0.430 175.122 174.600 0.153 0.000 1.000 30 S CA -0.655 57.630 58.200 0.142 0.000 0.948 30 S CB 0.114 63.385 63.200 0.118 0.000 0.870 30 S HN 0.227 nan 8.310 nan 0.000 0.497 31 D N 2.107 122.615 120.400 0.179 0.000 2.362 31 D HA 0.209 4.850 4.640 0.001 0.000 0.242 31 D C -0.313 176.086 176.300 0.165 0.000 1.132 31 D CA -0.407 53.704 54.000 0.185 0.000 0.907 31 D CB 0.230 41.153 40.800 0.205 0.000 1.195 31 D HN 0.276 nan 8.370 nan 0.000 0.429 32 F N 1.174 121.164 119.950 0.065 0.000 2.602 32 F HA 0.225 4.753 4.527 0.001 0.000 0.385 32 F C 1.641 177.463 175.800 0.036 0.000 1.063 32 F CA 0.670 58.697 58.000 0.045 0.000 1.233 32 F CB -0.006 39.012 39.000 0.030 0.000 1.067 32 F HN 0.557 nan 8.300 nan 0.000 0.564 33 G N 3.976 112.224 108.800 -0.921 0.000 2.200 33 G HA2 -0.277 3.683 3.960 0.001 0.000 0.268 33 G HA3 -0.277 3.683 3.960 0.001 0.000 0.268 33 G C 0.298 175.044 174.900 -0.257 0.000 0.986 33 G CA 0.358 45.036 45.100 -0.704 0.000 0.677 33 G HN 0.750 nan 8.290 nan 0.000 0.532 34 V N -0.266 119.547 119.914 -0.169 0.000 3.376 34 V HA 0.664 4.785 4.120 0.001 0.000 0.303 34 V C 1.189 177.165 176.094 -0.196 0.000 1.100 34 V CA 0.897 63.075 62.300 -0.204 0.000 1.126 34 V CB 1.364 33.104 31.823 -0.139 0.000 1.085 34 V HN 1.360 nan 8.190 nan 0.000 0.480 35 G N -0.012 108.516 108.800 -0.454 0.000 2.451 35 G HA2 0.476 4.437 3.960 0.001 0.000 0.292 35 G HA3 0.476 4.437 3.960 0.001 0.000 0.292 35 G C -2.480 172.127 174.900 -0.489 0.000 1.427 35 G CA -0.758 44.120 45.100 -0.370 0.000 0.792 35 G HN 0.546 nan 8.290 nan 0.000 0.498 36 W N -0.434 120.666 121.300 -0.333 0.000 2.785 36 W HA 0.762 5.423 4.660 0.001 0.000 0.333 36 W C -0.706 175.670 176.519 -0.238 0.000 1.062 36 W CA -0.595 56.627 57.345 -0.205 0.000 1.233 36 W CB 2.365 31.746 29.460 -0.132 0.000 1.413 36 W HN 0.389 nan 8.180 nan 0.000 0.489 37 I N 3.496 124.197 120.570 0.219 0.000 2.769 37 I HA 0.512 4.683 4.170 0.001 0.000 0.298 37 I C -0.209 176.105 176.117 0.330 0.000 1.128 37 I CA -1.123 60.321 61.300 0.239 0.000 1.031 37 I CB 1.943 40.131 38.000 0.312 0.000 1.235 37 I HN 0.370 nan 8.210 nan 0.000 0.423 38 R N 4.017 124.611 120.500 0.158 0.000 2.888 38 R HA 0.772 5.113 4.340 0.001 0.000 0.266 38 R C -1.383 174.942 176.300 0.043 0.000 1.020 38 R CA -0.811 55.217 56.100 -0.120 0.000 0.963 38 R CB 2.048 31.973 30.300 -0.625 0.000 1.197 38 R HN 0.681 nan 8.270 nan 0.000 0.481 39 Q N 1.840 121.614 119.800 -0.045 0.000 2.483 39 Q HA 0.377 4.717 4.340 0.001 0.000 0.245 39 Q C -2.605 173.394 176.000 -0.001 0.000 0.902 39 Q CA -1.947 53.904 55.803 0.079 0.000 0.767 39 Q CB 2.331 31.241 28.738 0.288 0.000 1.341 39 Q HN 0.439 nan 8.270 nan 0.000 0.453 40 P HA 0.113 nan 4.420 nan 0.000 0.269 40 P C -2.565 174.761 177.300 0.044 0.000 1.209 40 P CA -0.977 62.131 63.100 0.012 0.000 0.776 40 P CB -0.108 31.605 31.700 0.022 0.000 0.876 41 P HA -0.071 nan 4.420 nan 0.000 0.262 41 P C 0.987 178.326 177.300 0.064 0.000 1.182 41 P CA 1.182 64.323 63.100 0.068 0.000 0.761 41 P CB -0.077 31.674 31.700 0.085 0.000 0.795 42 G N 2.186 111.025 108.800 0.064 0.000 2.189 42 G HA2 -0.261 3.699 3.960 0.001 0.000 0.267 42 G HA3 -0.261 3.699 3.960 0.001 0.000 0.267 42 G C 0.343 175.273 174.900 0.051 0.000 0.975 42 G CA 0.358 45.492 45.100 0.056 0.000 0.644 42 G HN 0.583 nan 8.290 nan 0.000 0.537 43 K N 0.154 120.586 120.400 0.054 0.000 2.416 43 K HA 0.771 5.092 4.320 0.001 0.000 0.244 43 K C 0.798 177.433 176.600 0.058 0.000 1.044 43 K CA -0.183 56.134 56.287 0.051 0.000 0.972 43 K CB 1.136 33.665 32.500 0.048 0.000 1.286 43 K HN 0.401 nan 8.250 nan 0.000 0.500 44 A N 0.758 123.612 122.820 0.057 0.000 2.296 44 A HA 0.358 4.679 4.320 0.001 0.000 0.264 44 A C 0.002 177.641 177.584 0.091 0.000 1.097 44 A CA -0.466 51.609 52.037 0.063 0.000 0.811 44 A CB -0.014 19.020 19.000 0.056 0.000 1.072 44 A HN 0.545 nan 8.150 nan 0.000 0.495 45 L N 0.476 121.763 121.223 0.106 0.000 2.417 45 L HA 0.339 4.680 4.340 0.001 0.000 0.268 45 L C 0.622 177.597 176.870 0.175 0.000 1.158 45 L CA 0.178 55.117 54.840 0.166 0.000 0.819 45 L CB 0.606 42.775 42.059 0.182 0.000 1.112 45 L HN 0.848 nan 8.230 nan 0.000 0.458 46 E N 2.224 122.543 120.200 0.198 0.000 2.241 46 E HA 0.132 4.483 4.350 0.001 0.000 0.263 46 E C -1.578 175.181 176.600 0.265 0.000 0.882 46 E CA -0.796 55.725 56.400 0.201 0.000 0.769 46 E CB 1.183 30.960 29.700 0.130 0.000 1.185 46 E HN 0.473 nan 8.360 nan 0.000 0.415 47 W N 6.253 127.619 121.300 0.110 0.000 2.216 47 W HA 0.193 4.854 4.660 0.001 0.000 0.326 47 W C -0.272 176.319 176.519 0.120 0.000 1.319 47 W CA 0.014 57.425 57.345 0.109 0.000 1.213 47 W CB 0.614 30.122 29.460 0.079 0.000 1.171 47 W HN 0.681 nan 8.180 nan 0.000 0.557 48 L N 4.303 125.197 121.223 -0.548 0.000 2.515 48 L HA 0.570 4.911 4.340 0.001 0.000 0.202 48 L C 0.810 177.182 176.870 -0.830 0.000 1.056 48 L CA 0.322 54.901 54.840 -0.435 0.000 0.847 48 L CB -0.551 41.429 42.059 -0.132 0.000 1.131 48 L HN 0.512 nan 8.230 nan 0.000 0.484 49 A N -0.259 121.783 122.820 -1.297 0.000 2.522 49 A HA 0.674 4.995 4.320 0.001 0.000 0.291 49 A C -1.968 175.222 177.584 -0.657 0.000 1.039 49 A CA -0.332 51.118 52.037 -0.979 0.000 0.643 49 A CB 1.471 20.261 19.000 -0.350 0.000 1.310 49 A HN 0.017 nan 8.150 nan 0.000 0.436 50 I N -0.040 120.327 120.570 -0.337 0.000 2.918 50 I HA 0.769 4.940 4.170 0.001 0.000 0.301 50 I C -1.932 174.001 176.117 -0.305 0.000 1.312 50 I CA -0.915 60.238 61.300 -0.245 0.000 1.007 50 I CB 1.858 39.797 38.000 -0.101 0.000 1.281 50 I HN 0.889 nan 8.210 nan 0.000 0.440 51 I N 5.200 125.541 120.570 -0.383 0.000 2.619 51 I HA 0.493 4.663 4.170 0.001 0.000 0.292 51 I C -1.630 174.227 176.117 -0.434 0.000 1.100 51 I CA -0.398 60.735 61.300 -0.279 0.000 1.043 51 I CB 1.803 39.746 38.000 -0.095 0.000 1.239 51 I HN 0.549 nan 8.210 nan 0.000 0.420 52 Y N 3.550 123.811 120.300 -0.065 0.000 2.534 52 Y HA 0.261 4.811 4.550 0.001 0.000 0.329 52 Y C 1.599 177.469 175.900 -0.049 0.000 1.154 52 Y CA -0.111 57.936 58.100 -0.089 0.000 1.192 52 Y CB 1.673 40.065 38.460 -0.112 0.000 1.275 52 Y HN 0.618 nan 8.280 nan 0.000 0.491 53 S N -0.621 115.148 115.700 0.114 0.000 2.419 53 S HA -0.206 4.265 4.470 0.001 0.000 0.233 53 S C 1.020 175.670 174.600 0.085 0.000 1.016 53 S CA 1.589 59.842 58.200 0.089 0.000 0.974 53 S CB -0.517 62.728 63.200 0.076 0.000 0.786 53 S HN 0.825 nan 8.310 nan 0.000 0.492 54 D N 0.314 120.757 120.400 0.071 0.000 2.336 54 D HA 0.066 4.707 4.640 0.001 0.000 0.229 54 D C 0.390 176.730 176.300 0.067 0.000 1.061 54 D CA 0.630 54.663 54.000 0.054 0.000 0.875 54 D CB -0.822 39.986 40.800 0.014 0.000 0.904 54 D HN 0.408 nan 8.370 nan 0.000 0.525 55 D N -0.764 119.693 120.400 0.094 0.000 3.090 55 D HA -0.211 4.429 4.640 0.001 0.000 0.215 55 D C -0.860 175.498 176.300 0.096 0.000 1.140 55 D CA 0.993 55.047 54.000 0.091 0.000 0.937 55 D CB -1.211 39.632 40.800 0.072 0.000 1.108 55 D HN 0.442 nan 8.370 nan 0.000 0.420 56 D N 0.484 120.960 120.400 0.126 0.000 2.382 56 D HA 0.396 5.037 4.640 0.001 0.000 0.245 56 D C -0.259 176.145 176.300 0.173 0.000 1.120 56 D CA 0.361 54.432 54.000 0.119 0.000 0.890 56 D CB 0.638 41.467 40.800 0.049 0.000 1.201 56 D HN 0.211 nan 8.370 nan 0.000 0.433 57 K N 2.565 123.013 120.400 0.080 0.000 2.375 57 K HA 0.634 4.954 4.320 0.001 0.000 0.249 57 K C -0.554 175.977 176.600 -0.116 0.000 0.942 57 K CA -1.025 55.219 56.287 -0.071 0.000 0.806 57 K CB 1.988 34.400 32.500 -0.147 0.000 1.227 57 K HN 0.257 nan 8.250 nan 0.000 0.430 58 R N 1.822 122.171 120.500 -0.250 0.000 2.698 58 R HA 0.438 4.779 4.340 0.001 0.000 0.275 58 R C -1.393 174.775 176.300 -0.220 0.000 1.001 58 R CA -0.847 55.223 56.100 -0.050 0.000 0.896 58 R CB 1.273 31.723 30.300 0.250 0.000 1.218 58 R HN 0.611 nan 8.270 nan 0.000 0.462 59 Y N -0.833 119.603 120.300 0.227 0.000 2.545 59 Y HA 0.312 4.863 4.550 0.001 0.000 0.348 59 Y C 0.707 176.777 175.900 0.285 0.000 1.002 59 Y CA -0.851 57.322 58.100 0.122 0.000 1.039 59 Y CB 2.047 40.540 38.460 0.054 0.000 1.271 59 Y HN 0.569 nan 8.280 nan 0.000 0.467 60 S N 2.706 118.638 115.700 0.388 0.000 2.546 60 S HA 0.049 4.520 4.470 0.001 0.000 0.290 60 S C -1.886 172.878 174.600 0.273 0.000 1.290 60 S CA -0.785 57.661 58.200 0.409 0.000 1.069 60 S CB 0.624 63.981 63.200 0.262 0.000 0.846 60 S HN 0.477 nan 8.310 nan 0.000 0.495 61 P HA -0.066 nan 4.420 nan 0.000 0.217 61 P C 1.677 179.038 177.300 0.103 0.000 1.150 61 P CA 0.987 64.176 63.100 0.148 0.000 0.832 61 P CB -0.014 31.760 31.700 0.123 0.000 0.787 62 S N -1.206 114.559 115.700 0.107 0.000 2.442 62 S HA -0.068 4.403 4.470 0.001 0.000 0.236 62 S C 1.365 175.999 174.600 0.057 0.000 1.007 62 S CA 0.972 59.217 58.200 0.076 0.000 0.965 62 S CB -0.571 62.679 63.200 0.083 0.000 0.773 62 S HN -0.097 nan 8.310 nan 0.000 0.504 63 L N 1.566 122.828 121.223 0.064 0.000 2.966 63 L HA 0.316 4.657 4.340 0.001 0.000 0.262 63 L C 1.774 178.629 176.870 -0.025 0.000 1.165 63 L CA 0.229 55.084 54.840 0.026 0.000 0.978 63 L CB -1.686 40.398 42.059 0.040 0.000 1.337 63 L HN 0.461 nan 8.230 nan 0.000 0.563 64 N N 1.167 119.860 118.700 -0.011 0.000 2.049 64 N HA -0.297 4.444 4.740 0.001 0.000 0.198 64 N C 1.580 176.964 175.510 -0.210 0.000 1.030 64 N CA 2.791 55.775 53.050 -0.110 0.000 0.870 64 N CB 0.343 38.816 38.487 -0.024 0.000 1.045 64 N HN 0.456 nan 8.380 nan 0.000 0.434 65 T N -1.829 112.654 114.554 -0.118 0.000 2.929 65 T HA -0.049 4.302 4.350 0.001 0.000 0.271 65 T C 1.695 176.317 174.700 -0.130 0.000 1.085 65 T CA 0.916 62.946 62.100 -0.117 0.000 1.125 65 T CB -0.215 68.614 68.868 -0.066 0.000 0.874 65 T HN 0.323 nan 8.240 nan 0.000 0.494 66 R N -0.024 120.403 120.500 -0.122 0.000 2.334 66 R HA 0.446 4.787 4.340 0.001 0.000 0.212 66 R C 0.014 176.229 176.300 -0.142 0.000 0.897 66 R CA -0.090 55.944 56.100 -0.110 0.000 1.056 66 R CB 0.259 30.517 30.300 -0.070 0.000 1.046 66 R HN 0.363 nan 8.270 nan 0.000 0.513 67 L N 0.583 121.680 121.223 -0.210 0.000 2.325 67 L HA 0.462 4.803 4.340 0.001 0.000 0.278 67 L C -0.353 176.343 176.870 -0.290 0.000 1.023 67 L CA -0.555 54.165 54.840 -0.200 0.000 0.811 67 L CB 2.179 44.194 42.059 -0.073 0.000 1.249 67 L HN -0.121 nan 8.230 nan 0.000 0.431 68 T N 3.497 118.012 114.554 -0.066 0.000 2.879 68 T HA 0.538 4.889 4.350 0.001 0.000 0.290 68 T C -0.733 174.080 174.700 0.189 0.000 0.993 68 T CA -0.315 61.823 62.100 0.064 0.000 0.975 68 T CB 1.982 70.849 68.868 -0.003 0.000 0.981 68 T HN 0.411 nan 8.240 nan 0.000 0.439 69 I N 2.373 123.143 120.570 0.333 0.000 2.530 69 I HA 0.776 4.946 4.170 0.001 0.000 0.297 69 I C -0.575 175.618 176.117 0.127 0.000 1.011 69 I CA -0.163 61.232 61.300 0.159 0.000 1.107 69 I CB 1.961 40.007 38.000 0.077 0.000 1.285 69 I HN 0.643 nan 8.210 nan 0.000 0.436 70 T N 5.875 120.497 114.554 0.114 0.000 2.843 70 T HA 0.499 4.849 4.350 0.001 0.000 0.302 70 T C -1.633 173.135 174.700 0.113 0.000 1.232 70 T CA -0.743 61.417 62.100 0.099 0.000 1.009 70 T CB 1.463 70.378 68.868 0.080 0.000 1.254 70 T HN 0.747 nan 8.240 nan 0.000 0.504 71 K N 1.432 121.893 120.400 0.101 0.000 2.395 71 K HA 0.649 4.969 4.320 0.001 0.000 0.247 71 K C -1.474 175.182 176.600 0.093 0.000 0.973 71 K CA -0.948 55.412 56.287 0.121 0.000 0.828 71 K CB 2.065 34.645 32.500 0.134 0.000 1.272 71 K HN 0.433 nan 8.250 nan 0.000 0.439 72 D N 2.121 122.573 120.400 0.086 0.000 2.408 72 D HA 0.139 4.779 4.640 0.001 0.000 0.261 72 D C 0.026 176.344 176.300 0.029 0.000 1.190 72 D CA -0.360 53.666 54.000 0.042 0.000 0.910 72 D CB 1.506 42.314 40.800 0.012 0.000 1.097 72 D HN 0.632 nan 8.370 nan 0.000 0.522 73 T N 0.704 115.292 114.554 0.057 0.000 2.720 73 T HA -0.133 4.218 4.350 0.001 0.000 0.268 73 T C 1.816 176.522 174.700 0.010 0.000 1.037 73 T CA 1.271 63.412 62.100 0.069 0.000 1.144 73 T CB 0.140 69.056 68.868 0.081 0.000 0.864 73 T HN 0.251 nan 8.240 nan 0.000 0.444 74 S N 0.797 116.494 115.700 -0.006 0.000 2.453 74 S HA 0.047 4.518 4.470 0.001 0.000 0.231 74 S C 1.742 176.298 174.600 -0.073 0.000 1.005 74 S CA 0.663 58.846 58.200 -0.029 0.000 0.949 74 S CB -0.056 63.135 63.200 -0.015 0.000 0.774 74 S HN 0.498 nan 8.310 nan 0.000 0.510 75 K N 0.873 121.215 120.400 -0.097 0.000 2.374 75 K HA 0.217 4.538 4.320 0.001 0.000 0.196 75 K C -0.428 175.994 176.600 -0.297 0.000 1.023 75 K CA -0.116 56.082 56.287 -0.148 0.000 1.103 75 K CB -0.003 32.434 32.500 -0.106 0.000 0.848 75 K HN 0.297 nan 8.250 nan 0.000 0.528 76 N N 2.403 120.872 118.700 -0.385 0.000 2.714 76 N HA -0.208 4.532 4.740 0.001 0.000 0.253 76 N C -1.224 173.562 175.510 -1.206 0.000 1.024 76 N CA 0.507 52.970 53.050 -0.980 0.000 0.726 76 N CB -0.652 37.194 38.487 -1.070 0.000 0.908 76 N HN 0.309 nan 8.380 nan 0.000 0.542 77 Q N -0.501 119.028 119.800 -0.452 0.000 2.421 77 Q HA 0.750 5.091 4.340 0.001 0.000 0.280 77 Q C -1.118 174.983 176.000 0.168 0.000 1.085 77 Q CA -0.910 54.811 55.803 -0.138 0.000 0.807 77 Q CB 3.009 31.700 28.738 -0.079 0.000 1.405 77 Q HN 0.020 nan 8.270 nan 0.000 0.419 78 V N 1.582 121.660 119.914 0.273 0.000 2.638 78 V HA 0.494 4.615 4.120 0.001 0.000 0.306 78 V C -0.838 175.473 176.094 0.360 0.000 1.052 78 V CA -0.683 61.799 62.300 0.304 0.000 0.885 78 V CB 2.072 34.075 31.823 0.300 0.000 0.999 78 V HN 0.525 nan 8.190 nan 0.000 0.424 79 V N 5.611 125.689 119.914 0.273 0.000 2.555 79 V HA 0.584 4.705 4.120 0.001 0.000 0.302 79 V C -0.678 175.474 176.094 0.097 0.000 1.038 79 V CA -0.687 61.728 62.300 0.191 0.000 0.887 79 V CB 1.893 33.766 31.823 0.082 0.000 0.991 79 V HN 0.665 nan 8.190 nan 0.000 0.434 80 L N 5.799 126.924 121.223 -0.163 0.000 2.349 80 L HA 0.763 5.104 4.340 0.001 0.000 0.278 80 L C -0.698 175.960 176.870 -0.353 0.000 0.996 80 L CA 0.014 54.613 54.840 -0.403 0.000 0.825 80 L CB 1.821 43.173 42.059 -1.180 0.000 1.243 80 L HN 0.451 nan 8.230 nan 0.000 0.412 81 V N 5.359 125.147 119.914 -0.210 0.000 2.667 81 V HA 0.926 5.046 4.120 0.001 0.000 0.308 81 V C -0.473 175.515 176.094 -0.177 0.000 1.048 81 V CA -0.185 62.007 62.300 -0.180 0.000 0.928 81 V CB 1.892 33.651 31.823 -0.106 0.000 1.004 81 V HN 0.790 nan 8.190 nan 0.000 0.444 82 V N 0.810 120.699 119.914 -0.041 0.000 3.216 82 V HA 0.872 4.992 4.120 0.001 0.000 0.273 82 V C -0.792 175.291 176.094 -0.019 0.000 1.664 82 V CA -0.112 62.171 62.300 -0.028 0.000 1.021 82 V CB 1.439 33.240 31.823 -0.036 0.000 1.250 82 V HN 1.291 nan 8.190 nan 0.000 0.463 83 S N 1.031 116.727 115.700 -0.006 0.000 2.697 83 S HA 0.854 5.325 4.470 0.001 0.000 0.289 83 S C -2.395 172.207 174.600 0.003 0.000 1.149 83 S CA -1.086 57.109 58.200 -0.008 0.000 0.850 83 S CB 1.926 65.122 63.200 -0.007 0.000 1.151 83 S HN 0.619 nan 8.310 nan 0.000 0.491 84 P HA -0.116 nan 4.420 nan 0.000 0.216 84 P C 1.666 178.977 177.300 0.019 0.000 1.150 84 P CA 1.750 64.848 63.100 -0.003 0.000 0.843 84 P CB -0.391 31.292 31.700 -0.027 0.000 0.787 85 V N -3.288 116.637 119.914 0.019 0.000 3.026 85 V HA -0.137 3.983 4.120 0.001 0.000 0.265 85 V C 1.253 177.379 176.094 0.053 0.000 1.121 85 V CA 1.809 64.128 62.300 0.030 0.000 1.142 85 V CB -1.391 30.448 31.823 0.025 0.000 0.730 85 V HN 0.055 nan 8.190 nan 0.000 0.503 86 D N 1.279 121.721 120.400 0.070 0.000 2.349 86 D HA 0.035 4.676 4.640 0.001 0.000 0.224 86 D C 1.311 177.721 176.300 0.183 0.000 1.029 86 D CA 1.051 55.129 54.000 0.131 0.000 0.879 86 D CB 0.166 41.039 40.800 0.122 0.000 0.906 86 D HN 0.699 nan 8.370 nan 0.000 0.528 87 T N -0.515 114.113 114.554 0.123 0.000 2.834 87 T HA 0.485 4.836 4.350 0.001 0.000 0.298 87 T C -0.101 174.668 174.700 0.116 0.000 0.966 87 T CA -0.357 61.830 62.100 0.146 0.000 1.141 87 T CB 1.160 70.097 68.868 0.116 0.000 0.905 87 T HN 0.086 nan 8.240 nan 0.000 0.535 88 A N 3.355 126.258 122.820 0.137 0.000 2.544 88 A HA 0.613 4.934 4.320 0.001 0.000 0.291 88 A C -0.209 177.351 177.584 -0.041 0.000 1.055 88 A CA -1.030 50.985 52.037 -0.037 0.000 0.651 88 A CB 0.748 19.566 19.000 -0.304 0.000 1.296 88 A HN 0.784 nan 8.150 nan 0.000 0.431 89 T N 1.382 115.840 114.554 -0.161 0.000 2.771 89 T HA 0.559 4.910 4.350 0.001 0.000 0.291 89 T C -1.285 173.129 174.700 -0.476 0.000 0.954 89 T CA 0.620 62.575 62.100 -0.243 0.000 1.045 89 T CB -0.137 68.533 68.868 -0.330 0.000 0.917 89 T HN 0.318 nan 8.240 nan 0.000 0.484 90 Y N 2.857 123.001 120.300 -0.260 0.000 2.331 90 Y HA 0.539 5.089 4.550 0.001 0.000 0.338 90 Y C -0.287 175.589 175.900 -0.039 0.000 0.992 90 Y CA -1.123 56.954 58.100 -0.039 0.000 1.121 90 Y CB 0.719 39.232 38.460 0.087 0.000 1.184 90 Y HN 0.538 nan 8.280 nan 0.000 0.469 91 F N 2.334 122.525 119.950 0.402 0.000 2.508 91 F HA 0.617 5.145 4.527 0.001 0.000 0.325 91 F C 0.066 175.835 175.800 -0.052 0.000 1.090 91 F CA -1.180 56.971 58.000 0.252 0.000 0.945 91 F CB 1.123 40.346 39.000 0.371 0.000 1.156 91 F HN 0.489 nan 8.300 nan 0.000 0.463 92 c N 0.979 119.426 118.600 -0.254 0.000 2.399 92 c HA 1.021 5.591 4.570 0.001 0.000 0.348 92 c C -0.235 173.533 174.090 -0.537 0.000 1.183 92 c CA -0.738 55.080 56.329 -0.852 0.000 2.023 92 c CB 0.639 42.330 42.510 -1.365 0.000 2.361 92 c HN 1.147 nan 8.230 nan 0.000 0.521 93 A N 0.572 123.002 122.820 -0.651 0.000 2.594 93 A HA 0.664 4.985 4.320 0.001 0.000 0.295 93 A C -1.130 176.155 177.584 -0.499 0.000 1.071 93 A CA -0.344 51.292 52.037 -0.667 0.000 0.685 93 A CB 0.850 19.015 19.000 -1.391 0.000 1.285 93 A HN 1.173 nan 8.150 nan 0.000 0.405 94 H N 1.518 120.285 119.070 -0.505 0.000 2.525 94 H HA 0.558 5.114 4.556 0.001 0.000 0.339 94 H C -0.479 174.578 175.328 -0.450 0.000 1.109 94 H CA -0.018 55.694 56.048 -0.559 0.000 1.352 94 H CB 0.801 30.192 29.762 -0.617 0.000 1.461 94 H HN 0.713 nan 8.280 nan 0.000 0.533 95 R N 4.642 124.530 120.500 -1.020 0.000 2.476 95 R HA 0.269 4.610 4.340 0.001 0.000 0.305 95 R C -0.589 175.164 176.300 -0.912 0.000 0.965 95 R CA -0.815 54.867 56.100 -0.696 0.000 0.867 95 R CB 1.167 31.206 30.300 -0.436 0.000 1.176 95 R HN 0.706 nan 8.270 nan 0.000 0.447 96 R N 1.157 121.350 120.500 -0.512 0.000 2.694 96 R HA 0.213 4.553 4.340 0.001 0.000 0.268 96 R C 0.299 176.476 176.300 -0.204 0.000 1.061 96 R CA 0.711 56.648 56.100 -0.273 0.000 1.133 96 R CB 0.887 31.155 30.300 -0.053 0.000 1.020 96 R HN 0.777 nan 8.270 nan 0.000 0.475 97 G N 2.222 110.941 108.800 -0.136 0.000 2.511 97 G HA2 0.427 4.388 3.960 0.001 0.000 0.316 97 G HA3 0.427 4.388 3.960 0.001 0.000 0.316 97 G C -2.477 172.410 174.900 -0.021 0.000 1.210 97 G CA -1.411 43.610 45.100 -0.132 0.000 0.969 97 G HN 0.373 nan 8.290 nan 0.000 0.492 98 P HA 0.152 nan 4.420 nan 0.000 0.267 98 P C 0.699 178.090 177.300 0.150 0.000 1.200 98 P CA 0.056 63.219 63.100 0.106 0.000 0.772 98 P CB 0.564 32.368 31.700 0.174 0.000 0.855 99 T N 1.697 116.306 114.554 0.093 0.000 3.427 99 T HA 0.046 4.397 4.350 0.001 0.000 0.256 99 T C 0.619 175.366 174.700 0.078 0.000 1.172 99 T CA 0.633 62.781 62.100 0.080 0.000 1.018 99 T CB -0.688 68.209 68.868 0.048 0.000 0.981 99 T HN 0.199 nan 8.240 nan 0.000 0.555 100 M N 2.824 122.470 119.600 0.076 0.000 2.094 100 M HA 0.183 4.664 4.480 0.001 0.000 0.348 100 M C 0.929 177.328 176.300 0.164 0.000 1.267 100 M CA -0.949 54.332 55.300 -0.031 0.000 1.125 100 M CB 0.855 33.335 32.600 -0.201 0.000 1.527 100 M HN 0.146 nan 8.290 nan 0.000 0.447 101 D N 2.253 122.708 120.400 0.092 0.000 2.249 101 D HA 0.018 4.659 4.640 0.001 0.000 0.205 101 D C 0.138 176.567 176.300 0.215 0.000 0.962 101 D CA 0.598 54.694 54.000 0.159 0.000 0.860 101 D CB 0.383 41.245 40.800 0.104 0.000 0.955 101 D HN 0.314 nan 8.370 nan 0.000 0.505 102 V N 0.090 120.117 119.914 0.187 0.000 2.686 102 V HA 0.409 4.530 4.120 0.001 0.000 0.306 102 V C -1.306 174.900 176.094 0.187 0.000 1.065 102 V CA -1.064 61.358 62.300 0.205 0.000 0.894 102 V CB 1.800 33.653 31.823 0.050 0.000 1.004 102 V HN 0.017 nan 8.190 nan 0.000 0.424 103 W N 1.526 122.808 121.300 -0.029 0.000 2.706 103 W HA 0.785 5.446 4.660 0.001 0.000 0.346 103 W C 0.664 177.203 176.519 0.035 0.000 1.071 103 W CA -0.535 56.794 57.345 -0.026 0.000 1.206 103 W CB 1.692 31.088 29.460 -0.106 0.000 1.413 103 W HN 0.794 nan 8.180 nan 0.000 0.542 104 G N 0.277 109.257 108.800 0.301 0.000 2.528 104 G HA2 0.275 4.236 3.960 0.001 0.000 0.289 104 G HA3 0.275 4.236 3.960 0.001 0.000 0.289 104 G C 0.589 175.717 174.900 0.380 0.000 1.192 104 G CA -0.471 44.785 45.100 0.260 0.000 0.921 104 G HN 0.645 nan 8.290 nan 0.000 0.512 105 Q N -0.291 119.680 119.800 0.284 0.000 2.234 105 Q HA 0.226 4.566 4.340 0.001 0.000 0.206 105 Q C 1.052 177.291 176.000 0.399 0.000 0.980 105 Q CA 0.779 56.758 55.803 0.293 0.000 0.869 105 Q CB -0.231 28.613 28.738 0.178 0.000 0.912 105 Q HN 1.539 nan 8.270 nan 0.000 0.436 106 G N 1.042 110.030 108.800 0.314 0.000 2.784 106 G HA2 -0.083 3.877 3.960 0.001 0.000 0.686 106 G HA3 -0.083 3.877 3.960 0.001 0.000 0.686 106 G C -1.393 173.493 174.900 -0.024 0.000 1.156 106 G CA -0.324 44.756 45.100 -0.032 0.000 0.757 106 G HN 0.404 nan 8.290 nan 0.000 0.642 107 I N 1.376 121.928 120.570 -0.030 0.000 2.436 107 I HA 0.614 4.784 4.170 0.001 0.000 0.289 107 I C 0.352 176.498 176.117 0.049 0.000 1.010 107 I CA -0.765 60.563 61.300 0.046 0.000 1.098 107 I CB 1.729 39.794 38.000 0.107 0.000 1.266 107 I HN 0.602 nan 8.210 nan 0.000 0.434 108 T N 6.768 121.346 114.554 0.039 0.000 2.761 108 T HA 0.359 4.710 4.350 0.001 0.000 0.296 108 T C -0.303 174.456 174.700 0.098 0.000 0.934 108 T CA -0.251 61.886 62.100 0.062 0.000 1.091 108 T CB 0.841 69.734 68.868 0.042 0.000 0.896 108 T HN 0.301 nan 8.240 nan 0.000 0.515 109 V N 4.139 124.149 119.914 0.159 0.000 2.487 109 V HA 0.454 4.575 4.120 0.001 0.000 0.298 109 V C 0.215 176.402 176.094 0.156 0.000 1.028 109 V CA -0.838 61.541 62.300 0.133 0.000 0.860 109 V CB 2.083 33.955 31.823 0.081 0.000 0.991 109 V HN 0.911 nan 8.190 nan 0.000 0.427 110 T N 6.098 120.737 114.554 0.142 0.000 2.779 110 T HA 0.631 4.982 4.350 0.001 0.000 0.280 110 T C -0.248 174.541 174.700 0.150 0.000 0.987 110 T CA -0.164 62.042 62.100 0.178 0.000 0.966 110 T CB 0.999 70.021 68.868 0.257 0.000 0.933 110 T HN 0.405 nan 8.240 nan 0.000 0.442 111 I N 3.056 123.691 120.570 0.110 0.000 2.328 111 I HA 0.538 4.709 4.170 0.001 0.000 0.287 111 I C 0.164 176.292 176.117 0.019 0.000 1.012 111 I CA -0.342 60.992 61.300 0.058 0.000 1.195 111 I CB 1.197 39.218 38.000 0.034 0.000 1.350 111 I HN 0.533 nan 8.210 nan 0.000 0.464 112 S N 3.091 118.785 115.700 -0.009 0.000 2.537 112 S HA 0.261 4.732 4.470 0.001 0.000 0.271 112 S C 0.397 174.886 174.600 -0.184 0.000 1.148 112 S CA -0.552 57.564 58.200 -0.139 0.000 0.868 112 S CB 1.711 64.758 63.200 -0.256 0.000 1.115 112 S HN 0.625 nan 8.310 nan 0.000 0.461 113 S N 1.885 117.462 115.700 -0.205 0.000 2.710 113 S HA 0.204 4.675 4.470 0.001 0.000 0.224 113 S C 0.547 174.998 174.600 -0.248 0.000 0.948 113 S CA -0.226 57.871 58.200 -0.171 0.000 0.949 113 S CB -0.385 62.740 63.200 -0.125 0.000 0.778 113 S HN 0.621 nan 8.310 nan 0.000 0.498 114 T N 2.988 117.237 114.554 -0.507 0.000 2.897 114 T HA 0.391 4.742 4.350 0.001 0.000 0.294 114 T C 0.238 174.762 174.700 -0.294 0.000 1.004 114 T CA -0.110 61.667 62.100 -0.539 0.000 1.106 114 T CB 1.206 69.480 68.868 -0.990 0.000 0.949 114 T HN 0.291 nan 8.240 nan 0.000 0.520 115 S N 1.688 117.308 115.700 -0.133 0.000 2.672 115 S HA 0.340 4.811 4.470 0.001 0.000 0.276 115 S C 0.491 175.214 174.600 0.204 0.000 1.207 115 S CA -0.795 57.433 58.200 0.046 0.000 1.002 115 S CB 0.830 64.053 63.200 0.039 0.000 0.998 115 S HN 0.747 nan 8.310 nan 0.000 0.542 116 T N 2.921 117.643 114.554 0.280 0.000 2.923 116 T HA 0.118 4.468 4.350 0.001 0.000 0.304 116 T C 0.037 174.902 174.700 0.277 0.000 1.044 116 T CA 0.678 62.981 62.100 0.339 0.000 1.141 116 T CB -0.176 68.824 68.868 0.220 0.000 1.023 116 T HN 0.512 nan 8.240 nan 0.000 0.533 117 K N 1.417 122.026 120.400 0.348 0.000 2.561 117 K HA 0.493 4.814 4.320 0.001 0.000 0.254 117 K C -0.121 176.603 176.600 0.207 0.000 0.942 117 K CA -0.712 55.717 56.287 0.237 0.000 0.818 117 K CB 1.412 34.017 32.500 0.174 0.000 1.306 117 K HN 0.728 nan 8.250 nan 0.000 0.435 118 G N 3.612 112.507 108.800 0.159 0.000 2.503 118 G HA2 0.356 4.317 3.960 0.001 0.000 0.257 118 G HA3 0.356 4.317 3.960 0.001 0.000 0.257 118 G C -2.358 172.545 174.900 0.005 0.000 1.214 118 G CA -1.005 44.145 45.100 0.082 0.000 0.839 118 G HN 0.453 nan 8.290 nan 0.000 0.559 119 P HA 0.214 nan 4.420 nan 0.000 0.274 119 P C -0.368 176.877 177.300 -0.091 0.000 1.237 119 P CA -0.318 62.768 63.100 -0.023 0.000 0.793 119 P CB 1.377 33.015 31.700 -0.104 0.000 0.977 120 S N 0.377 115.993 115.700 -0.139 0.000 2.508 120 S HA 0.394 4.864 4.470 0.001 0.000 0.284 120 S C -0.122 174.113 174.600 -0.609 0.000 1.192 120 S CA -0.596 57.381 58.200 -0.371 0.000 1.070 120 S CB 0.786 63.766 63.200 -0.366 0.000 1.004 120 S HN 0.212 nan 8.310 nan 0.000 0.493 121 V N 4.397 123.912 119.914 -0.664 0.000 2.384 121 V HA 0.543 4.663 4.120 0.001 0.000 0.287 121 V C -0.944 174.800 176.094 -0.584 0.000 1.020 121 V CA -0.514 61.486 62.300 -0.500 0.000 0.850 121 V CB 0.532 32.207 31.823 -0.248 0.000 0.987 121 V HN 0.778 nan 8.190 nan 0.000 0.436 122 F N 5.602 125.579 119.950 0.045 0.000 2.561 122 F HA 0.662 5.189 4.527 0.001 0.000 0.321 122 F C -2.176 173.664 175.800 0.066 0.000 1.065 122 F CA -2.664 55.366 58.000 0.049 0.000 0.934 122 F CB 2.269 41.297 39.000 0.047 0.000 1.215 122 F HN 0.286 nan 8.300 nan 0.000 0.471 123 P HA 0.287 nan 4.420 nan 0.000 0.278 123 P C -1.187 176.222 177.300 0.181 0.000 1.238 123 P CA -0.217 63.001 63.100 0.197 0.000 0.794 123 P CB 1.618 33.414 31.700 0.160 0.000 0.955 124 L N 2.072 123.400 121.223 0.174 0.000 2.345 124 L HA 0.634 4.974 4.340 0.001 0.000 0.274 124 L C 0.121 177.051 176.870 0.100 0.000 0.999 124 L CA -0.582 54.336 54.840 0.130 0.000 0.849 124 L CB 1.446 43.589 42.059 0.141 0.000 1.220 124 L HN 0.406 nan 8.230 nan 0.000 0.422 125 A N 4.921 127.785 122.820 0.072 0.000 2.365 125 A HA 0.927 5.248 4.320 0.001 0.000 0.318 125 A C -2.200 175.399 177.584 0.026 0.000 1.091 125 A CA -1.242 50.826 52.037 0.050 0.000 0.763 125 A CB 0.888 19.925 19.000 0.061 0.000 1.248 125 A HN 0.502 nan 8.150 nan 0.000 0.442 134 A N 1.217 124.031 122.820 -0.009 0.000 3.135 134 A HA 0.790 5.110 4.320 0.001 0.000 0.253 134 A C 0.868 178.441 177.584 -0.017 0.000 1.638 134 A CA 0.816 52.846 52.037 -0.010 0.000 1.295 134 A CB -0.920 18.076 19.000 -0.007 0.000 1.106 134 A HN 1.354 nan 8.150 nan 0.000 0.648 135 A N 0.383 123.190 122.820 -0.023 0.000 2.302 135 A HA 0.784 5.105 4.320 0.001 0.000 0.285 135 A C 0.468 178.024 177.584 -0.046 0.000 1.105 135 A CA 0.203 52.217 52.037 -0.037 0.000 0.816 135 A CB 0.626 19.603 19.000 -0.038 0.000 1.067 135 A HN 1.507 nan 8.150 nan 0.000 0.489 136 A N 0.179 122.956 122.820 -0.072 0.000 2.356 136 A HA 0.863 5.184 4.320 0.001 0.000 0.323 136 A C -0.075 177.433 177.584 -0.126 0.000 1.119 136 A CA -0.028 51.959 52.037 -0.082 0.000 0.790 136 A CB 1.336 20.287 19.000 -0.083 0.000 1.273 136 A HN 2.278 nan 8.150 nan 0.000 0.452 137 A N 1.017 123.770 122.820 -0.112 0.000 2.401 137 A HA 0.838 5.159 4.320 0.001 0.000 0.310 137 A C -0.609 176.893 177.584 -0.137 0.000 1.075 137 A CA -0.453 51.503 52.037 -0.135 0.000 0.746 137 A CB 0.895 19.855 19.000 -0.066 0.000 1.277 137 A HN 1.899 nan 8.150 nan 0.000 0.425 138 L N -0.891 120.213 121.223 -0.197 0.000 2.630 138 L HA 1.069 5.410 4.340 0.001 0.000 0.258 138 L C -0.104 176.710 176.870 -0.093 0.000 1.072 138 L CA -0.519 54.251 54.840 -0.116 0.000 0.885 138 L CB 1.500 43.482 42.059 -0.129 0.000 1.502 138 L HN 1.360 nan 8.230 nan 0.000 0.406 139 G N -0.858 108.019 108.800 0.128 0.000 2.428 139 G HA2 0.541 4.502 3.960 0.001 0.000 0.305 139 G HA3 0.541 4.502 3.960 0.001 0.000 0.305 139 G C -2.088 173.104 174.900 0.487 0.000 1.260 139 G CA -0.334 44.989 45.100 0.372 0.000 0.853 139 G HN 0.807 nan 8.290 nan 0.000 0.480 140 c N -0.663 118.211 118.600 0.458 0.000 2.698 140 c HA 0.731 5.302 4.570 0.001 0.000 0.309 140 c C -0.776 173.446 174.090 0.221 0.000 1.186 140 c CA -0.548 55.936 56.329 0.257 0.000 1.474 140 c CB 0.944 43.510 42.510 0.094 0.000 2.020 140 c HN 0.820 nan 8.230 nan 0.000 0.474 141 L N 3.952 125.289 121.223 0.191 0.000 2.294 141 L HA 0.667 5.007 4.340 0.001 0.000 0.283 141 L C -0.643 176.315 176.870 0.146 0.000 1.015 141 L CA 0.120 55.080 54.840 0.201 0.000 0.831 141 L CB 1.086 43.303 42.059 0.262 0.000 1.217 141 L HN 0.515 nan 8.230 nan 0.000 0.420 142 V N 5.632 125.630 119.914 0.140 0.000 2.304 142 V HA 0.361 4.482 4.120 0.001 0.000 0.262 142 V C 0.303 176.526 176.094 0.215 0.000 1.061 142 V CA -0.500 61.859 62.300 0.099 0.000 0.872 142 V CB 0.317 32.184 31.823 0.074 0.000 1.077 142 V HN 0.713 nan 8.190 nan 0.000 0.480 143 K N 3.010 123.501 120.400 0.153 0.000 2.164 143 K HA 0.397 4.718 4.320 0.001 0.000 0.258 143 K C -0.540 176.166 176.600 0.177 0.000 0.951 143 K CA -0.532 55.875 56.287 0.199 0.000 0.844 143 K CB 0.858 33.524 32.500 0.277 0.000 1.099 143 K HN 0.636 nan 8.250 nan 0.000 0.435 144 D N 2.144 122.618 120.400 0.124 0.000 2.760 144 D HA -0.216 4.425 4.640 0.001 0.000 0.244 144 D C -1.225 175.146 176.300 0.119 0.000 1.123 144 D CA 1.201 55.245 54.000 0.074 0.000 0.719 144 D CB -1.475 39.376 40.800 0.085 0.000 1.045 144 D HN 0.514 nan 8.370 nan 0.000 0.426 145 Y N -1.704 118.626 120.300 0.050 0.000 2.602 145 Y HA 0.821 5.371 4.550 0.001 0.000 0.342 145 Y C -0.961 175.065 175.900 0.210 0.000 1.029 145 Y CA -1.679 56.396 58.100 -0.042 0.000 1.080 145 Y CB 1.685 39.935 38.460 -0.351 0.000 1.284 145 Y HN -0.034 nan 8.280 nan 0.000 0.485 146 F N 2.893 122.988 119.950 0.241 0.000 2.672 146 F HA 0.610 5.138 4.527 0.001 0.000 0.311 146 F C -3.001 173.077 175.800 0.463 0.000 1.113 146 F CA -1.857 56.354 58.000 0.352 0.000 0.996 146 F CB 2.426 41.535 39.000 0.182 0.000 1.286 146 F HN 0.452 nan 8.300 nan 0.000 0.441 147 P HA 0.255 nan 4.420 nan 0.000 0.321 147 P C -0.992 176.263 177.300 -0.074 0.000 1.304 147 P CA -0.259 62.347 63.100 -0.824 0.000 0.759 147 P CB 1.196 32.341 31.700 -0.924 0.000 1.385 148 E N 0.180 120.189 120.200 -0.319 0.000 2.392 148 E HA 0.223 4.573 4.350 0.001 0.000 0.259 148 E C -1.708 174.835 176.600 -0.095 0.000 1.108 148 E CA -0.849 55.418 56.400 -0.222 0.000 0.916 148 E CB -0.224 29.217 29.700 -0.431 0.000 0.989 148 E HN 0.439 nan 8.360 nan 0.000 0.432 149 P HA 0.391 nan 4.420 nan 0.000 0.293 149 P C -1.121 176.167 177.300 -0.019 0.000 1.305 149 P CA -0.608 62.468 63.100 -0.040 0.000 0.874 149 P CB 1.667 33.331 31.700 -0.060 0.000 1.288 150 V N -0.461 119.395 119.914 -0.097 0.000 2.962 150 V HA 0.649 4.770 4.120 0.001 0.000 0.313 150 V C -0.762 175.263 176.094 -0.115 0.000 1.099 150 V CA -0.446 61.745 62.300 -0.181 0.000 0.971 150 V CB 2.157 33.657 31.823 -0.539 0.000 1.028 150 V HN 0.908 nan 8.190 nan 0.000 0.430 151 T N 2.573 117.063 114.554 -0.107 0.000 2.856 151 T HA 0.834 5.185 4.350 0.001 0.000 0.283 151 T C -0.952 173.692 174.700 -0.093 0.000 1.008 151 T CA -0.678 61.375 62.100 -0.077 0.000 0.997 151 T CB 1.569 70.397 68.868 -0.066 0.000 0.992 151 T HN 0.643 nan 8.240 nan 0.000 0.454 152 V N 2.634 122.505 119.914 -0.071 0.000 2.709 152 V HA 0.807 4.928 4.120 0.001 0.000 0.308 152 V C -0.090 175.949 176.094 -0.091 0.000 1.062 152 V CA -0.713 61.520 62.300 -0.112 0.000 0.901 152 V CB 1.939 33.716 31.823 -0.076 0.000 1.003 152 V HN 1.318 nan 8.190 nan 0.000 0.425 153 S N 2.517 118.107 115.700 -0.183 0.000 2.661 153 S HA 0.830 5.301 4.470 0.001 0.000 0.285 153 S C -1.796 172.621 174.600 -0.304 0.000 1.138 153 S CA -0.820 57.325 58.200 -0.091 0.000 0.855 153 S CB 1.937 65.113 63.200 -0.041 0.000 1.136 153 S HN 0.501 nan 8.310 nan 0.000 0.484 154 W N 0.755 122.066 121.300 0.018 0.000 2.666 154 W HA 0.552 5.212 4.660 0.001 0.000 0.334 154 W C -0.270 176.266 176.519 0.029 0.000 1.051 154 W CA -0.229 57.140 57.345 0.040 0.000 1.224 154 W CB 0.745 30.244 29.460 0.066 0.000 1.405 154 W HN 0.818 nan 8.180 nan 0.000 0.513 155 N N 1.907 120.718 118.700 0.186 0.000 2.686 155 N HA -0.240 4.501 4.740 0.001 0.000 0.261 155 N C 0.248 175.786 175.510 0.045 0.000 1.001 155 N CA 1.578 54.686 53.050 0.097 0.000 0.764 155 N CB -1.616 36.934 38.487 0.106 0.000 0.898 155 N HN 0.566 nan 8.380 nan 0.000 0.544 156 S N -2.709 112.993 115.700 0.003 0.000 3.402 156 S HA -0.187 4.283 4.470 0.001 0.000 0.329 156 S C 1.428 176.031 174.600 0.005 0.000 1.194 156 S CA 2.029 60.222 58.200 -0.012 0.000 0.951 156 S CB -1.496 61.696 63.200 -0.013 0.000 0.975 156 S HN 1.654 nan 8.310 nan 0.000 0.574 157 G N -0.727 108.092 108.800 0.032 0.000 2.201 157 G HA2 -0.031 3.930 3.960 0.001 0.000 0.212 157 G HA3 -0.031 3.930 3.960 0.001 0.000 0.212 157 G C 0.703 175.634 174.900 0.052 0.000 0.994 157 G CA 0.744 45.867 45.100 0.040 0.000 0.644 157 G HN 1.598 nan 8.290 nan 0.000 0.508 158 A N -0.478 122.376 122.820 0.057 0.000 2.123 158 A HA 0.624 4.944 4.320 0.001 0.000 0.214 158 A C 1.131 178.757 177.584 0.070 0.000 1.152 158 A CA 0.914 52.981 52.037 0.050 0.000 0.728 158 A CB 0.122 19.141 19.000 0.033 0.000 0.814 158 A HN 0.839 nan 8.150 nan 0.000 0.464 159 L N 1.239 122.536 121.223 0.123 0.000 2.265 159 L HA 0.332 4.672 4.340 0.001 0.000 0.289 159 L C 0.927 177.872 176.870 0.125 0.000 1.033 159 L CA 0.369 55.293 54.840 0.140 0.000 0.814 159 L CB 1.637 43.842 42.059 0.242 0.000 1.203 159 L HN 0.476 nan 8.230 nan 0.000 0.423 160 T N -1.970 112.616 114.554 0.053 0.000 3.105 160 T HA 0.051 4.402 4.350 0.001 0.000 0.257 160 T C 0.769 175.444 174.700 -0.042 0.000 0.949 160 T CA 0.280 62.393 62.100 0.021 0.000 0.959 160 T CB 0.112 68.993 68.868 0.020 0.000 1.205 160 T HN 0.528 nan 8.240 nan 0.000 0.496 161 S N 1.201 116.875 115.700 -0.043 0.000 2.531 161 S HA 0.494 4.965 4.470 0.001 0.000 0.279 161 S C 1.534 176.048 174.600 -0.143 0.000 1.305 161 S CA 0.313 58.466 58.200 -0.079 0.000 1.058 161 S CB 0.233 63.404 63.200 -0.048 0.000 0.899 161 S HN 1.659 nan 8.310 nan 0.000 0.493 162 G N 1.527 110.198 108.800 -0.215 0.000 2.159 162 G HA2 -0.224 3.737 3.960 0.001 0.000 0.256 162 G HA3 -0.224 3.737 3.960 0.001 0.000 0.256 162 G C 0.004 174.629 174.900 -0.458 0.000 0.977 162 G CA -0.007 44.906 45.100 -0.312 0.000 0.652 162 G HN 1.176 nan 8.290 nan 0.000 0.531 163 V N 0.728 120.395 119.914 -0.413 0.000 2.498 163 V HA 0.560 4.681 4.120 0.001 0.000 0.279 163 V C 0.239 176.076 176.094 -0.429 0.000 1.048 163 V CA -0.286 61.789 62.300 -0.375 0.000 0.967 163 V CB 1.274 33.008 31.823 -0.148 0.000 0.988 163 V HN 0.412 nan 8.190 nan 0.000 0.473 164 H N 1.620 120.601 119.070 -0.147 0.000 2.906 164 H HA 0.408 4.965 4.556 0.001 0.000 0.324 164 H C -0.465 174.693 175.328 -0.283 0.000 0.973 164 H CA -0.466 55.411 56.048 -0.285 0.000 1.321 164 H CB 1.561 31.067 29.762 -0.427 0.000 1.535 164 H HN 0.595 nan 8.280 nan 0.000 0.518 165 T N 4.793 119.289 114.554 -0.097 0.000 2.770 165 T HA 0.224 4.575 4.350 0.001 0.000 0.297 165 T C -0.199 174.424 174.700 -0.129 0.000 0.997 165 T CA -0.568 61.539 62.100 0.011 0.000 0.949 165 T CB -0.081 68.844 68.868 0.094 0.000 0.941 165 T HN 0.215 nan 8.240 nan 0.000 0.457 166 F N 4.847 124.872 119.950 0.126 0.000 2.406 166 F HA 0.369 4.896 4.527 0.001 0.000 0.327 166 F C -1.318 174.535 175.800 0.089 0.000 1.153 166 F CA -2.236 55.818 58.000 0.090 0.000 1.218 166 F CB 0.059 39.107 39.000 0.081 0.000 1.215 166 F HN 0.326 nan 8.300 nan 0.000 0.570 167 P HA 0.203 nan 4.420 nan 0.000 0.271 167 P C -0.948 176.474 177.300 0.203 0.000 1.216 167 P CA -0.350 62.853 63.100 0.172 0.000 0.776 167 P CB 0.789 32.569 31.700 0.134 0.000 0.881 168 A N 2.965 125.892 122.820 0.179 0.000 2.425 168 A HA 0.430 4.751 4.320 0.001 0.000 0.242 168 A C 0.429 178.142 177.584 0.214 0.000 1.077 168 A CA -0.326 51.835 52.037 0.206 0.000 0.781 168 A CB -0.053 19.058 19.000 0.185 0.000 1.020 168 A HN 0.483 nan 8.150 nan 0.000 0.494 169 V N 0.517 120.550 119.914 0.199 0.000 2.667 169 V HA 0.631 4.751 4.120 0.001 0.000 0.308 169 V C -0.044 176.134 176.094 0.140 0.000 1.048 169 V CA -0.977 61.415 62.300 0.153 0.000 0.928 169 V CB 1.473 33.343 31.823 0.079 0.000 1.004 169 V HN 0.820 nan 8.190 nan 0.000 0.444 170 L N 3.727 124.975 121.223 0.041 0.000 2.261 170 L HA 0.443 4.784 4.340 0.001 0.000 0.289 170 L C 0.392 177.176 176.870 -0.143 0.000 1.059 170 L CA -0.170 54.534 54.840 -0.227 0.000 0.816 170 L CB 1.164 43.071 42.059 -0.255 0.000 1.191 170 L HN 0.902 nan 8.230 nan 0.000 0.431 171 Q N 1.572 121.279 119.800 -0.155 0.000 2.382 171 Q HA 0.061 4.402 4.340 0.001 0.000 0.229 171 Q C 1.321 177.258 176.000 -0.106 0.000 1.006 171 Q CA 0.150 55.895 55.803 -0.097 0.000 0.916 171 Q CB 0.871 29.564 28.738 -0.076 0.000 1.235 171 Q HN 0.782 nan 8.270 nan 0.000 0.512 172 S N -0.456 115.201 115.700 -0.073 0.000 2.442 172 S HA -0.186 4.284 4.470 0.001 0.000 0.236 172 S C 1.795 176.343 174.600 -0.085 0.000 1.007 172 S CA 1.229 59.387 58.200 -0.070 0.000 0.965 172 S CB -0.379 62.793 63.200 -0.048 0.000 0.773 172 S HN 0.683 nan 8.310 nan 0.000 0.504 173 S N 0.830 116.476 115.700 -0.090 0.000 2.481 173 S HA 0.321 4.792 4.470 0.001 0.000 0.231 173 S C 1.721 176.231 174.600 -0.150 0.000 0.996 173 S CA 0.730 58.870 58.200 -0.099 0.000 0.942 173 S CB -0.863 62.290 63.200 -0.079 0.000 0.768 173 S HN 1.567 nan 8.310 nan 0.000 0.520 174 G N 0.252 108.938 108.800 -0.190 0.000 2.159 174 G HA2 -0.167 3.794 3.960 0.001 0.000 0.227 174 G HA3 -0.167 3.794 3.960 0.001 0.000 0.227 174 G C -0.196 174.496 174.900 -0.347 0.000 0.986 174 G CA 0.119 45.050 45.100 -0.281 0.000 0.651 174 G HN 0.524 nan 8.290 nan 0.000 0.523 175 L N -0.230 120.843 121.223 -0.250 0.000 2.330 175 L HA 0.725 5.065 4.340 0.001 0.000 0.271 175 L C 0.435 177.147 176.870 -0.264 0.000 1.013 175 L CA -1.583 53.156 54.840 -0.168 0.000 0.816 175 L CB 1.184 43.194 42.059 -0.082 0.000 1.287 175 L HN 0.075 nan 8.230 nan 0.000 0.435 176 Y N 0.204 120.311 120.300 -0.323 0.000 2.334 176 Y HA 0.505 5.056 4.550 0.001 0.000 0.325 176 Y C 0.550 176.154 175.900 -0.493 0.000 1.308 176 Y CA -0.024 57.780 58.100 -0.495 0.000 1.389 176 Y CB 1.741 39.688 38.460 -0.855 0.000 1.328 176 Y HN 0.472 nan 8.280 nan 0.000 0.532 177 S N 1.535 117.213 115.700 -0.036 0.000 2.535 177 S HA 0.729 5.199 4.470 0.001 0.000 0.272 177 S C -2.074 172.640 174.600 0.189 0.000 1.149 177 S CA -0.676 57.581 58.200 0.094 0.000 0.888 177 S CB 0.588 63.836 63.200 0.079 0.000 1.110 177 S HN 0.627 nan 8.310 nan 0.000 0.463 178 L N 1.668 123.050 121.223 0.265 0.000 2.469 178 L HA 0.998 5.339 4.340 0.001 0.000 0.256 178 L C -0.624 176.388 176.870 0.237 0.000 1.006 178 L CA -0.514 54.479 54.840 0.254 0.000 0.832 178 L CB 1.514 43.751 42.059 0.296 0.000 1.421 178 L HN 0.643 nan 8.230 nan 0.000 0.410 179 S N 0.252 116.109 115.700 0.263 0.000 2.607 179 S HA 0.895 5.366 4.470 0.001 0.000 0.303 179 S C -0.458 174.403 174.600 0.436 0.000 1.086 179 S CA -0.370 58.001 58.200 0.285 0.000 0.995 179 S CB 1.565 64.871 63.200 0.177 0.000 1.084 179 S HN 1.147 nan 8.310 nan 0.000 0.507 180 S N 0.892 116.844 115.700 0.421 0.000 2.672 180 S HA 0.675 5.146 4.470 0.001 0.000 0.291 180 S C -0.618 174.285 174.600 0.505 0.000 1.145 180 S CA -0.424 58.062 58.200 0.477 0.000 1.013 180 S CB 0.436 63.923 63.200 0.480 0.000 1.017 180 S HN 1.582 nan 8.310 nan 0.000 0.487 181 V N 2.366 122.482 119.914 0.337 0.000 3.126 181 V HA 1.017 5.138 4.120 0.001 0.000 0.314 181 V C -0.726 175.195 176.094 -0.288 0.000 1.138 181 V CA -0.714 61.638 62.300 0.086 0.000 1.034 181 V CB 1.585 33.511 31.823 0.171 0.000 1.075 181 V HN 0.814 nan 8.190 nan 0.000 0.442 182 V N 0.448 120.055 119.914 -0.511 0.000 2.851 182 V HA 0.691 4.812 4.120 0.001 0.000 0.307 182 V C -0.428 175.404 176.094 -0.437 0.000 1.129 182 V CA 0.246 62.181 62.300 -0.608 0.000 0.932 182 V CB 2.346 33.554 31.823 -1.025 0.000 1.024 182 V HN 1.224 nan 8.190 nan 0.000 0.426 183 T N 5.915 120.276 114.554 -0.322 0.000 2.824 183 T HA 0.761 5.112 4.350 0.001 0.000 0.280 183 T C -0.542 174.023 174.700 -0.225 0.000 0.995 183 T CA -0.118 61.845 62.100 -0.229 0.000 1.009 183 T CB 1.288 70.074 68.868 -0.136 0.000 0.955 183 T HN 1.240 nan 8.240 nan 0.000 0.452 184 V N 1.881 121.671 119.914 -0.207 0.000 3.159 184 V HA 0.739 4.860 4.120 0.001 0.000 0.308 184 V C -3.096 172.949 176.094 -0.082 0.000 1.190 184 V CA -3.272 58.943 62.300 -0.141 0.000 1.037 184 V CB 1.516 33.234 31.823 -0.175 0.000 1.060 184 V HN 0.491 nan 8.190 nan 0.000 0.437 185 P HA 0.131 nan 4.420 nan 0.000 0.264 185 P C 0.908 178.201 177.300 -0.012 0.000 1.193 185 P CA 0.426 63.517 63.100 -0.016 0.000 0.763 185 P CB 0.918 32.620 31.700 0.003 0.000 0.810 186 S N 2.222 117.912 115.700 -0.016 0.000 2.559 186 S HA -0.135 4.335 4.470 0.001 0.000 0.250 186 S C 1.498 176.103 174.600 0.008 0.000 0.977 186 S CA 1.657 59.850 58.200 -0.012 0.000 0.958 186 S CB -0.701 62.493 63.200 -0.011 0.000 0.751 186 S HN 0.573 nan 8.310 nan 0.000 0.534 187 S N -0.878 114.833 115.700 0.018 0.000 2.468 187 S HA 0.133 4.604 4.470 0.001 0.000 0.226 187 S C 1.844 176.478 174.600 0.056 0.000 1.051 187 S CA 0.529 58.748 58.200 0.030 0.000 0.943 187 S CB -0.510 62.704 63.200 0.023 0.000 0.810 187 S HN 0.387 nan 8.310 nan 0.000 0.509 188 S N 2.188 117.934 115.700 0.077 0.000 2.420 188 S HA 0.089 4.559 4.470 0.001 0.000 0.237 188 S C 1.007 175.732 174.600 0.208 0.000 1.023 188 S CA 0.559 58.844 58.200 0.142 0.000 0.991 188 S CB -0.814 62.514 63.200 0.212 0.000 0.792 188 S HN 0.453 nan 8.310 nan 0.000 0.488 193 T N 0.261 114.553 114.554 -0.436 0.000 2.925 193 T HA 0.798 5.148 4.350 0.001 0.000 0.285 193 T C -0.871 173.457 174.700 -0.620 0.000 1.021 193 T CA -0.340 61.533 62.100 -0.380 0.000 1.042 193 T CB 0.773 69.563 68.868 -0.129 0.000 1.037 193 T HN 0.426 nan 8.240 nan 0.000 0.481 194 Y N 0.534 120.913 120.300 0.131 0.000 2.326 194 Y HA 0.571 5.121 4.550 0.001 0.000 0.329 194 Y C 0.544 176.617 175.900 0.288 0.000 0.973 194 Y CA -0.877 57.372 58.100 0.248 0.000 1.162 194 Y CB 2.253 40.855 38.460 0.237 0.000 1.147 194 Y HN 0.908 nan 8.280 nan 0.000 0.456 195 T N 3.158 117.918 114.554 0.343 0.000 2.841 195 T HA 0.526 4.877 4.350 0.001 0.000 0.285 195 T C -0.564 174.012 174.700 -0.206 0.000 0.991 195 T CA -0.677 61.483 62.100 0.100 0.000 0.966 195 T CB -0.004 68.878 68.868 0.024 0.000 0.962 195 T HN 0.830 nan 8.240 nan 0.000 0.438 196 c N 4.406 122.642 118.600 -0.606 0.000 2.388 196 c HA 0.743 5.314 4.570 0.001 0.000 0.362 196 c C 0.068 173.833 174.090 -0.542 0.000 1.266 196 c CA -1.062 54.589 56.329 -1.130 0.000 2.028 196 c CB -1.193 40.497 42.510 -1.366 0.000 2.440 196 c HN 0.928 nan 8.230 nan 0.000 0.547 197 N N 1.847 120.275 118.700 -0.453 0.000 2.444 197 N HA 0.575 5.316 4.740 0.001 0.000 0.262 197 N C -0.973 174.393 175.510 -0.240 0.000 0.974 197 N CA -0.489 52.407 53.050 -0.258 0.000 0.933 197 N CB 1.657 40.037 38.487 -0.178 0.000 1.137 197 N HN 0.635 nan 8.380 nan 0.000 0.498 198 V N 2.029 121.824 119.914 -0.199 0.000 2.513 198 V HA 0.449 4.570 4.120 0.001 0.000 0.299 198 V C -0.226 175.789 176.094 -0.131 0.000 1.035 198 V CA -0.816 61.380 62.300 -0.173 0.000 0.889 198 V CB 1.491 33.208 31.823 -0.176 0.000 0.988 198 V HN 0.794 nan 8.190 nan 0.000 0.440 199 N N 1.743 120.371 118.700 -0.119 0.000 2.500 199 N HA 0.288 5.029 4.740 0.001 0.000 0.291 199 N C -1.263 174.207 175.510 -0.067 0.000 1.092 199 N CA -0.549 52.449 53.050 -0.086 0.000 0.890 199 N CB 1.098 39.535 38.487 -0.083 0.000 1.466 199 N HN 0.936 nan 8.380 nan 0.000 0.507 200 H N 4.770 123.739 119.070 -0.168 0.000 2.683 200 H HA 0.175 4.732 4.556 0.001 0.000 0.270 200 H C 0.385 175.649 175.328 -0.107 0.000 1.201 200 H CA -0.565 55.373 56.048 -0.183 0.000 1.277 200 H CB 0.762 30.398 29.762 -0.211 0.000 1.400 200 H HN 0.529 nan 8.280 nan 0.000 0.504 201 K N 3.522 123.754 120.400 -0.281 0.000 2.044 201 K HA -0.112 4.208 4.320 0.001 0.000 0.210 201 K C -0.901 175.509 176.600 -0.316 0.000 1.049 201 K CA 1.046 57.189 56.287 -0.240 0.000 0.927 201 K CB -1.198 31.198 32.500 -0.174 0.000 0.713 201 K HN 0.540 nan 8.250 nan 0.000 0.443 202 P HA -0.159 nan 4.420 nan 0.000 0.218 202 P C 1.154 178.316 177.300 -0.231 0.000 1.154 202 P CA 2.021 64.882 63.100 -0.399 0.000 0.872 202 P CB -0.022 31.366 31.700 -0.521 0.000 0.790 203 S N -3.501 112.061 115.700 -0.230 0.000 2.554 203 S HA 0.120 4.590 4.470 0.001 0.000 0.226 203 S C 0.299 174.910 174.600 0.019 0.000 0.980 203 S CA -0.438 57.785 58.200 0.037 0.000 0.939 203 S CB -0.902 62.456 63.200 0.263 0.000 0.832 203 S HN 0.053 nan 8.310 nan 0.000 0.486 204 N N 1.414 120.089 118.700 -0.042 0.000 2.708 204 N HA -0.113 4.628 4.740 0.001 0.000 0.255 204 N C -1.220 174.289 175.510 -0.002 0.000 1.046 204 N CA 1.193 54.226 53.050 -0.029 0.000 0.715 204 N CB -1.810 36.665 38.487 -0.019 0.000 0.895 204 N HN 0.500 nan 8.380 nan 0.000 0.545 205 T N 1.264 115.824 114.554 0.011 0.000 2.892 205 T HA 0.331 4.681 4.350 0.001 0.000 0.311 205 T C 0.271 174.961 174.700 -0.017 0.000 1.033 205 T CA -0.596 61.513 62.100 0.015 0.000 0.991 205 T CB 1.653 70.553 68.868 0.054 0.000 0.981 205 T HN 0.062 nan 8.240 nan 0.000 0.457 206 K N 2.085 122.464 120.400 -0.034 0.000 2.164 206 K HA 0.819 5.140 4.320 0.001 0.000 0.258 206 K C -1.007 175.556 176.600 -0.062 0.000 0.951 206 K CA -0.858 55.397 56.287 -0.054 0.000 0.844 206 K CB 2.213 34.681 32.500 -0.052 0.000 1.099 206 K HN 0.253 nan 8.250 nan 0.000 0.435 207 V N 2.243 122.107 119.914 -0.084 0.000 2.808 207 V HA 0.254 4.375 4.120 0.001 0.000 0.308 207 V C -1.377 174.652 176.094 -0.108 0.000 1.099 207 V CA -0.978 61.269 62.300 -0.089 0.000 0.920 207 V CB 2.324 34.083 31.823 -0.106 0.000 1.014 207 V HN 0.756 nan 8.190 nan 0.000 0.425 208 D N 3.391 123.735 120.400 -0.093 0.000 2.391 208 D HA 0.443 5.084 4.640 0.001 0.000 0.245 208 D C -0.654 175.593 176.300 -0.088 0.000 1.069 208 D CA -0.408 53.529 54.000 -0.106 0.000 0.831 208 D CB 2.633 43.386 40.800 -0.078 0.000 1.204 208 D HN 0.468 nan 8.370 nan 0.000 0.503 209 K N 2.238 122.573 120.400 -0.108 0.000 2.535 209 K HA 0.303 4.624 4.320 0.001 0.000 0.253 209 K C -0.567 176.022 176.600 -0.018 0.000 0.953 209 K CA -0.765 55.488 56.287 -0.057 0.000 0.863 209 K CB 1.798 34.264 32.500 -0.056 0.000 1.111 209 K HN 0.239 nan 8.250 nan 0.000 0.431 210 R N 3.264 123.780 120.500 0.028 0.000 2.340 210 R HA 0.297 4.638 4.340 0.001 0.000 0.300 210 R C -1.147 175.230 176.300 0.127 0.000 1.069 210 R CA -0.405 55.745 56.100 0.083 0.000 0.984 210 R CB 0.879 31.216 30.300 0.062 0.000 1.003 210 R HN 0.319 nan 8.270 nan 0.000 0.459 211 V N 5.286 125.327 119.914 0.211 0.000 2.448 211 V HA 0.359 4.479 4.120 0.001 0.000 0.295 211 V C -0.362 175.861 176.094 0.214 0.000 1.025 211 V CA -0.604 61.826 62.300 0.217 0.000 0.859 211 V CB 1.418 33.422 31.823 0.301 0.000 0.988 211 V HN 0.972 nan 8.190 nan 0.000 0.431 212 E N 4.531 124.823 120.200 0.154 0.000 2.433 212 E HA 0.561 4.911 4.350 0.001 0.000 0.273 212 E C -2.942 173.717 176.600 0.099 0.000 0.950 212 E CA -2.522 53.963 56.400 0.141 0.000 0.796 212 E CB 1.943 31.714 29.700 0.119 0.000 1.330 212 E HN 0.295 nan 8.360 nan 0.000 0.455 213 P HA -0.085 nan 4.420 nan 0.000 0.238 213 P C -0.017 177.311 177.300 0.047 0.000 1.729 213 P CA 0.112 63.245 63.100 0.055 0.000 1.055 213 P CB -0.209 31.520 31.700 0.048 0.000 1.980 214 K N -0.174 120.256 120.400 0.050 0.000 2.470 214 K HA -0.345 3.975 4.320 0.001 0.000 0.104 214 K C 0.500 177.120 176.600 0.035 0.000 1.194 214 K CA 1.875 58.187 56.287 0.042 0.000 0.725 214 K CB -2.320 30.201 32.500 0.036 0.000 0.445 214 K HN 0.199 nan 8.250 nan 0.000 1.067 215 S N -0.954 114.763 115.700 0.028 0.000 3.549 215 S HA -0.236 4.235 4.470 0.001 0.000 0.366 215 S C 0.683 175.298 174.600 0.024 0.000 1.012 215 S CA 1.161 59.374 58.200 0.023 0.000 1.141 215 S CB -2.377 60.836 63.200 0.021 0.000 0.910 215 S HN 1.186 nan 8.310 nan 0.000 0.471 216 C N 0.000 119.315 119.300 0.026 0.000 2.653 216 C HA 0.000 4.461 4.460 0.001 0.000 0.325 216 C CA 0.000 59.033 59.018 0.025 0.000 1.963 216 C CB 0.000 27.752 27.740 0.020 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568