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 1u93_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPXXXX XXGAAAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLX XQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VEPKSC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.325 176.300 0.042 0.000 0.893 1 R CA 0.000 56.116 56.100 0.027 0.000 0.921 1 R CB 0.000 30.316 30.300 0.027 0.000 0.687 2 I N 3.942 124.531 120.570 0.032 0.000 2.353 2 I HA 0.345 4.516 4.170 0.001 0.000 0.293 2 I C 0.294 176.461 176.117 0.082 0.000 0.992 2 I CA -0.357 60.982 61.300 0.064 0.000 1.268 2 I CB 1.888 39.850 38.000 -0.064 0.000 1.387 2 I HN 0.665 nan 8.210 nan 0.000 0.478 3 T N 4.267 118.898 114.554 0.128 0.000 2.909 3 T HA 0.795 5.146 4.350 0.001 0.000 0.299 3 T C -0.859 173.946 174.700 0.174 0.000 1.073 3 T CA -0.810 61.363 62.100 0.121 0.000 0.999 3 T CB 1.998 70.918 68.868 0.087 0.000 1.098 3 T HN 0.259 nan 8.240 nan 0.000 0.477 4 L N 1.104 122.423 121.223 0.160 0.000 2.371 4 L HA 0.808 5.149 4.340 0.001 0.000 0.262 4 L C -0.458 176.488 176.870 0.127 0.000 1.006 4 L CA -0.773 54.169 54.840 0.170 0.000 0.818 4 L CB 2.434 44.574 42.059 0.135 0.000 1.354 4 L HN 0.883 nan 8.230 nan 0.000 0.415 5 K N 1.192 121.658 120.400 0.111 0.000 2.553 5 K HA 0.547 4.868 4.320 0.001 0.000 0.250 5 K C -1.438 175.227 176.600 0.109 0.000 0.953 5 K CA -0.605 55.744 56.287 0.104 0.000 0.800 5 K CB 1.746 34.297 32.500 0.084 0.000 1.243 5 K HN 0.551 nan 8.250 nan 0.000 0.435 6 E N 1.192 121.474 120.200 0.137 0.000 2.301 6 E HA 0.320 4.671 4.350 0.001 0.000 0.275 6 E C -0.887 175.810 176.600 0.163 0.000 1.030 6 E CA -0.282 56.241 56.400 0.204 0.000 0.852 6 E CB 1.625 31.493 29.700 0.280 0.000 1.060 6 E HN 0.569 nan 8.360 nan 0.000 0.401 7 S N 0.475 116.274 115.700 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 57.934 58.200 0.095 0.000 0.869 7 S CB 2.113 65.353 63.200 0.066 0.000 1.105 7 S HN 0.806 nan 8.310 nan 0.000 0.472 8 G N 0.611 109.427 108.800 0.027 0.000 2.343 8 G HA2 0.490 4.451 3.960 0.001 0.000 0.289 8 G HA3 0.490 4.451 3.960 0.001 0.000 0.289 8 G C -3.516 171.374 174.900 -0.016 0.000 1.295 8 G CA -0.591 44.501 45.100 -0.014 0.000 0.869 8 G HN 0.772 nan 8.290 nan 0.000 0.522 9 P HA 0.333 nan 4.420 nan 0.000 0.280 9 P C -2.003 175.294 177.300 -0.007 0.000 1.244 9 P CA -1.311 61.779 63.100 -0.017 0.000 0.784 9 P CB 1.682 33.368 31.700 -0.024 0.000 0.913 10 P HA 0.056 nan 4.420 nan 0.000 0.227 10 P C -0.015 177.318 177.300 0.056 0.000 1.161 10 P CA 0.765 63.884 63.100 0.032 0.000 0.788 10 P CB 0.462 32.178 31.700 0.027 0.000 0.822 11 L N -0.416 120.844 121.223 0.062 0.000 2.386 11 L HA 0.440 4.780 4.340 0.001 0.000 0.271 11 L C -0.350 176.562 176.870 0.070 0.000 0.993 11 L CA -0.768 54.136 54.840 0.108 0.000 0.819 11 L CB 2.436 44.592 42.059 0.162 0.000 1.294 11 L HN -0.330 nan 8.230 nan 0.000 0.414 12 V N 2.314 122.268 119.914 0.066 0.000 2.971 12 V HA 0.502 4.623 4.120 0.001 0.000 0.309 12 V C -0.532 175.573 176.094 0.017 0.000 1.130 12 V CA -1.175 61.138 62.300 0.021 0.000 0.964 12 V CB 2.596 34.407 31.823 -0.019 0.000 1.029 12 V HN 0.598 nan 8.190 nan 0.000 0.427 13 K N 3.222 123.619 120.400 -0.005 0.000 2.118 13 K HA 0.507 4.828 4.320 0.001 0.000 0.267 13 K C -2.687 173.894 176.600 -0.031 0.000 0.991 13 K CA -1.699 54.573 56.287 -0.024 0.000 0.916 13 K CB 1.135 33.617 32.500 -0.030 0.000 1.041 13 K HN 0.340 nan 8.250 nan 0.000 0.455 14 P HA -0.151 nan 4.420 nan 0.000 0.266 14 P C 0.250 177.529 177.300 -0.035 0.000 1.193 14 P CA 0.988 64.066 63.100 -0.036 0.000 0.770 14 P CB 0.388 32.062 31.700 -0.043 0.000 0.836 15 T N -1.985 112.549 114.554 -0.033 0.000 9.266 15 T HA -0.284 4.067 4.350 0.001 0.000 0.342 15 T C 0.438 175.116 174.700 -0.036 0.000 1.919 15 T CA 1.121 63.201 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 1.320 121.097 119.800 -0.037 0.000 2.500 16 Q HA 0.534 4.874 4.340 0.001 0.000 0.215 16 Q C -0.027 175.941 176.000 -0.053 0.000 1.062 16 Q CA 0.141 55.919 55.803 -0.041 0.000 0.996 16 Q CB 0.508 29.223 28.738 -0.038 0.000 1.239 16 Q HN 0.450 nan 8.270 nan 0.000 0.578 17 T N 1.528 116.047 114.554 -0.059 0.000 2.795 17 T HA 0.433 4.784 4.350 0.001 0.000 0.282 17 T C -0.976 173.667 174.700 -0.094 0.000 0.980 17 T CA -0.557 61.498 62.100 -0.076 0.000 1.012 17 T CB 0.539 69.366 68.868 -0.068 0.000 0.936 17 T HN 0.262 nan 8.240 nan 0.000 0.457 18 L N 3.789 124.933 121.223 -0.131 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 0.083 54.816 54.840 -0.178 0.000 0.819 18 L CB 1.471 43.386 42.059 -0.241 0.000 1.227 18 L HN 0.548 nan 8.230 nan 0.000 0.417 19 T N 6.621 121.064 114.554 -0.184 0.000 2.786 19 T HA 0.590 4.940 4.350 0.001 0.000 0.283 19 T C -0.450 174.133 174.700 -0.195 0.000 0.992 19 T CA -0.269 61.724 62.100 -0.178 0.000 0.954 19 T CB 0.712 69.517 68.868 -0.106 0.000 0.934 19 T HN 0.443 nan 8.240 nan 0.000 0.440 20 L N 2.910 123.966 121.223 -0.279 0.000 2.346 20 L HA 0.607 4.947 4.340 0.001 0.000 0.276 20 L C 0.116 176.965 176.870 -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 0.902 115.555 114.554 0.165 0.000 2.807 21 T HA 0.256 4.607 4.350 0.001 0.000 0.279 21 T C -0.847 174.086 174.700 0.388 0.000 0.993 21 T CA -0.350 61.907 62.100 0.261 0.000 0.970 21 T CB 1.567 70.507 68.868 0.120 0.000 0.950 21 T HN 0.607 nan 8.240 nan 0.000 0.441 22 c N 3.978 122.811 118.600 0.389 0.000 2.281 22 c HA 0.697 5.268 4.570 0.001 0.000 0.323 22 c C 0.093 174.280 174.090 0.161 0.000 1.270 22 c CA -0.396 56.051 56.329 0.198 0.000 1.559 22 c CB -1.143 41.358 42.510 -0.014 0.000 2.239 22 c HN 0.893 nan 8.230 nan 0.000 0.488 23 S N 5.678 121.427 115.700 0.082 0.000 2.451 23 S HA 0.841 5.312 4.470 0.001 0.000 0.301 23 S C -0.664 173.928 174.600 -0.014 0.000 1.116 23 S CA -0.412 57.742 58.200 -0.077 0.000 1.093 23 S CB 0.875 64.027 63.200 -0.080 0.000 1.017 23 S HN 0.752 nan 8.310 nan 0.000 0.482 24 F N -0.388 119.493 119.950 -0.115 0.000 2.640 24 F HA 0.934 5.461 4.527 0.001 0.000 0.324 24 F C -0.194 175.458 175.800 -0.247 0.000 1.077 24 F CA -1.132 56.773 58.000 -0.159 0.000 0.965 24 F CB 1.094 39.971 39.000 -0.204 0.000 1.351 24 F HN 0.542 nan 8.300 nan 0.000 0.487 25 S N -1.393 114.343 115.700 0.061 0.000 2.607 25 S HA 0.719 5.189 4.470 0.001 0.000 0.273 25 S C 0.020 174.646 174.600 0.044 0.000 1.148 25 S CA -0.420 57.766 58.200 -0.025 0.000 0.833 25 S CB 1.129 64.313 63.200 -0.026 0.000 1.130 25 S HN 2.442 nan 8.310 nan 0.000 0.470 26 G N 0.053 108.876 108.800 0.038 0.000 2.194 26 G HA2 -0.068 3.893 3.960 0.001 0.000 0.236 26 G HA3 -0.068 3.893 3.960 0.001 0.000 0.236 26 G C -0.173 174.851 174.900 0.207 0.000 0.987 26 G CA 0.473 45.638 45.100 0.108 0.000 0.635 26 G HN 2.006 nan 8.290 nan 0.000 0.520 27 F N -1.034 118.970 119.950 0.090 0.000 2.741 27 F HA 0.855 5.382 4.527 0.001 0.000 0.313 27 F C -0.574 175.347 175.800 0.203 0.000 1.153 27 F CA -0.851 57.195 58.000 0.076 0.000 0.931 27 F CB 1.192 40.173 39.000 -0.032 0.000 1.335 27 F HN 0.393 nan 8.300 nan 0.000 0.460 28 S N 0.817 116.713 115.700 0.327 0.000 2.536 28 S HA 0.562 5.033 4.470 0.001 0.000 0.298 28 S C -0.444 174.374 174.600 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 4.240 125.670 121.223 0.344 0.000 2.660 29 L HA 0.277 4.617 4.340 0.001 0.000 0.238 29 L C 1.650 178.635 176.870 0.191 0.000 1.161 29 L CA 0.901 55.910 54.840 0.281 0.000 0.937 29 L CB -0.792 41.446 42.059 0.299 0.000 1.122 29 L HN 0.809 nan 8.230 nan 0.000 0.435 30 S N -3.933 111.876 115.700 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 0.154 0.000 1.000 30 S CA -0.656 57.629 58.200 0.142 0.000 0.948 30 S CB 0.114 63.385 63.200 0.118 0.000 0.870 30 S HN 0.227 nan 8.310 nan 0.000 0.497 31 D N 2.108 122.615 120.400 0.179 0.000 2.362 31 D HA 0.210 4.850 4.640 0.001 0.000 0.242 31 D C -0.314 176.085 176.300 0.165 0.000 1.132 31 D CA -0.408 53.703 54.000 0.185 0.000 0.907 31 D CB 0.231 41.154 40.800 0.205 0.000 1.195 31 D HN 0.276 nan 8.370 nan 0.000 0.429 32 F N 1.173 121.163 119.950 0.066 0.000 2.602 32 F HA 0.225 4.753 4.527 0.001 0.000 0.385 32 F C 1.641 177.463 175.800 0.036 0.000 1.063 32 F CA 0.669 58.696 58.000 0.045 0.000 1.233 32 F CB -0.004 39.014 39.000 0.031 0.000 1.067 32 F HN 0.557 nan 8.300 nan 0.000 0.564 33 G N 3.977 112.225 108.800 -0.921 0.000 2.200 33 G HA2 -0.277 3.683 3.960 0.001 0.000 0.268 33 G HA3 -0.277 3.683 3.960 0.001 0.000 0.268 33 G C 0.297 175.043 174.900 -0.257 0.000 0.986 33 G CA 0.358 45.036 45.100 -0.704 0.000 0.677 33 G HN 0.750 nan 8.290 nan 0.000 0.532 34 V N -0.267 119.546 119.914 -0.168 0.000 3.376 34 V HA 0.664 4.784 4.120 0.001 0.000 0.303 34 V C 1.189 177.166 176.094 -0.196 0.000 1.100 34 V CA 0.897 63.075 62.300 -0.203 0.000 1.126 34 V CB 1.363 33.103 31.823 -0.138 0.000 1.085 34 V HN 1.359 nan 8.190 nan 0.000 0.480 35 G N -0.012 108.515 108.800 -0.454 0.000 2.451 35 G HA2 0.476 4.437 3.960 0.001 0.000 0.292 35 G HA3 0.476 4.437 3.960 0.001 0.000 0.292 35 G C -2.480 172.126 174.900 -0.489 0.000 1.427 35 G CA -0.758 44.120 45.100 -0.370 0.000 0.792 35 G HN 0.546 nan 8.290 nan 0.000 0.498 36 W N -0.434 120.667 121.300 -0.333 0.000 2.785 36 W HA 0.762 5.423 4.660 0.001 0.000 0.333 36 W C -0.706 175.671 176.519 -0.238 0.000 1.062 36 W CA -0.595 56.627 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 3.499 124.201 120.570 0.219 0.000 2.769 37 I HA 0.512 4.683 4.170 0.001 0.000 0.298 37 I C -0.209 176.106 176.117 0.330 0.000 1.128 37 I CA -1.123 60.321 61.300 0.239 0.000 1.031 37 I CB 1.942 40.130 38.000 0.312 0.000 1.235 37 I HN 0.370 nan 8.210 nan 0.000 0.423 38 R N 4.020 124.615 120.500 0.158 0.000 2.888 38 R HA 0.772 5.112 4.340 0.001 0.000 0.266 38 R C -1.383 174.943 176.300 0.043 0.000 1.020 38 R CA -0.811 55.218 56.100 -0.119 0.000 0.963 38 R CB 2.047 31.973 30.300 -0.625 0.000 1.197 38 R HN 0.682 nan 8.270 nan 0.000 0.481 39 Q N 1.840 121.613 119.800 -0.044 0.000 2.483 39 Q HA 0.377 4.718 4.340 0.001 0.000 0.245 39 Q C -2.606 173.394 176.000 -0.000 0.000 0.902 39 Q CA -1.945 53.905 55.803 0.079 0.000 0.767 39 Q CB 2.332 31.243 28.738 0.288 0.000 1.341 39 Q HN 0.439 nan 8.270 nan 0.000 0.453 40 P HA 0.114 nan 4.420 nan 0.000 0.269 40 P C -2.566 174.761 177.300 0.045 0.000 1.209 40 P CA -0.979 62.129 63.100 0.013 0.000 0.776 40 P CB -0.106 31.608 31.700 0.023 0.000 0.876 41 P HA -0.071 nan 4.420 nan 0.000 0.262 41 P C 0.987 178.326 177.300 0.066 0.000 1.182 41 P CA 1.183 64.325 63.100 0.070 0.000 0.761 41 P CB -0.077 31.676 31.700 0.087 0.000 0.795 42 G N 2.184 111.023 108.800 0.065 0.000 2.189 42 G HA2 -0.261 3.700 3.960 0.001 0.000 0.267 42 G HA3 -0.261 3.700 3.960 0.001 0.000 0.267 42 G C 0.343 175.274 174.900 0.052 0.000 0.975 42 G CA 0.357 45.491 45.100 0.057 0.000 0.644 42 G HN 0.583 nan 8.290 nan 0.000 0.537 43 K N 0.155 120.587 120.400 0.055 0.000 2.416 43 K HA 0.772 5.092 4.320 0.001 0.000 0.244 43 K C 0.797 177.432 176.600 0.058 0.000 1.044 43 K CA -0.183 56.135 56.287 0.052 0.000 0.972 43 K CB 1.137 33.667 32.500 0.049 0.000 1.286 43 K HN 0.402 nan 8.250 nan 0.000 0.500 44 A N 0.758 123.612 122.820 0.057 0.000 2.296 44 A HA 0.359 4.679 4.320 0.001 0.000 0.264 44 A C 0.001 177.640 177.584 0.092 0.000 1.097 44 A CA -0.466 51.609 52.037 0.063 0.000 0.811 44 A CB -0.013 19.021 19.000 0.056 0.000 1.072 44 A HN 0.545 nan 8.150 nan 0.000 0.495 45 L N 0.476 121.763 121.223 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 0.608 42.776 42.059 0.182 0.000 1.112 45 L HN 0.849 nan 8.230 nan 0.000 0.458 46 E N 2.225 122.544 120.200 0.198 0.000 2.241 46 E HA 0.131 4.482 4.350 0.001 0.000 0.263 46 E C -1.576 175.183 176.600 0.265 0.000 0.882 46 E CA -0.796 55.725 56.400 0.201 0.000 0.769 46 E CB 1.179 30.957 29.700 0.130 0.000 1.185 46 E HN 0.473 nan 8.360 nan 0.000 0.415 47 W N 6.255 127.621 121.300 0.110 0.000 2.216 47 W HA 0.191 4.851 4.660 0.001 0.000 0.326 47 W C -0.270 176.321 176.519 0.120 0.000 1.319 47 W CA 0.020 57.430 57.345 0.109 0.000 1.213 47 W CB 0.612 30.120 29.460 0.079 0.000 1.171 47 W HN 0.681 nan 8.180 nan 0.000 0.557 48 L N 4.306 125.200 121.223 -0.548 0.000 2.515 48 L HA 0.570 4.911 4.340 0.001 0.000 0.202 48 L C 0.811 177.183 176.870 -0.830 0.000 1.056 48 L CA 0.323 54.902 54.840 -0.435 0.000 0.847 48 L CB -0.553 41.427 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 4.994 4.320 0.001 0.000 0.291 49 A C -1.968 175.222 177.584 -0.656 0.000 1.039 49 A CA -0.332 51.118 52.037 -0.978 0.000 0.643 49 A CB 1.469 20.259 19.000 -0.350 0.000 1.310 49 A HN 0.017 nan 8.150 nan 0.000 0.436 50 I N -0.036 120.332 120.570 -0.337 0.000 2.918 50 I HA 0.768 4.939 4.170 0.001 0.000 0.301 50 I C -1.933 174.001 176.117 -0.306 0.000 1.312 50 I CA -0.913 60.240 61.300 -0.245 0.000 1.007 50 I CB 1.855 39.794 38.000 -0.101 0.000 1.281 50 I HN 0.890 nan 8.210 nan 0.000 0.440 51 I N 5.210 125.550 120.570 -0.383 0.000 2.619 51 I HA 0.493 4.664 4.170 0.001 0.000 0.292 51 I C -1.629 174.227 176.117 -0.434 0.000 1.100 51 I CA -0.399 60.734 61.300 -0.279 0.000 1.043 51 I CB 1.804 39.747 38.000 -0.095 0.000 1.239 51 I HN 0.550 nan 8.210 nan 0.000 0.420 52 Y N 3.546 123.807 120.300 -0.065 0.000 2.534 52 Y HA 0.260 4.811 4.550 0.001 0.000 0.329 52 Y C 1.598 177.468 175.900 -0.049 0.000 1.154 52 Y CA -0.111 57.936 58.100 -0.089 0.000 1.192 52 Y CB 1.676 40.069 38.460 -0.112 0.000 1.275 52 Y HN 0.618 nan 8.280 nan 0.000 0.491 53 S N -0.622 115.147 115.700 0.114 0.000 2.419 53 S HA -0.206 4.265 4.470 0.001 0.000 0.233 53 S C 1.021 175.672 174.600 0.085 0.000 1.016 53 S CA 1.590 59.843 58.200 0.089 0.000 0.974 53 S CB -0.516 62.729 63.200 0.076 0.000 0.786 53 S HN 0.825 nan 8.310 nan 0.000 0.492 54 D N 0.318 120.761 120.400 0.071 0.000 2.336 54 D HA 0.065 4.706 4.640 0.001 0.000 0.229 54 D C 0.390 176.731 176.300 0.067 0.000 1.061 54 D CA 0.632 54.665 54.000 0.054 0.000 0.875 54 D CB -0.823 39.985 40.800 0.014 0.000 0.904 54 D HN 0.409 nan 8.370 nan 0.000 0.525 55 D N -0.763 119.694 120.400 0.094 0.000 3.090 55 D HA -0.211 4.429 4.640 0.001 0.000 0.215 55 D C -0.861 175.497 176.300 0.096 0.000 1.140 55 D CA 0.992 55.047 54.000 0.091 0.000 0.937 55 D CB -1.212 39.631 40.800 0.072 0.000 1.108 55 D HN 0.442 nan 8.370 nan 0.000 0.420 56 D N 0.484 120.959 120.400 0.126 0.000 2.382 56 D HA 0.397 5.038 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 0.360 54.431 54.000 0.119 0.000 0.890 56 D CB 0.638 41.468 40.800 0.049 0.000 1.201 56 D HN 0.212 nan 8.370 nan 0.000 0.433 57 K N 2.560 123.008 120.400 0.080 0.000 2.375 57 K HA 0.634 4.955 4.320 0.001 0.000 0.249 57 K C -0.555 175.975 176.600 -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 -0.146 0.000 1.227 57 K HN 0.258 nan 8.250 nan 0.000 0.430 58 R N 1.818 122.168 120.500 -0.251 0.000 2.698 58 R HA 0.438 4.779 4.340 0.001 0.000 0.275 58 R C -1.396 174.772 176.300 -0.221 0.000 1.001 58 R CA -0.847 55.223 56.100 -0.051 0.000 0.896 58 R CB 1.273 31.723 30.300 0.250 0.000 1.218 58 R HN 0.611 nan 8.270 nan 0.000 0.462 59 Y N -0.832 119.604 120.300 0.227 0.000 2.545 59 Y HA 0.312 4.863 4.550 0.001 0.000 0.348 59 Y C 0.707 176.778 175.900 0.284 0.000 1.002 59 Y CA -0.852 57.321 58.100 0.121 0.000 1.039 59 Y CB 2.046 40.538 38.460 0.054 0.000 1.271 59 Y HN 0.569 nan 8.280 nan 0.000 0.467 60 S N 2.709 118.641 115.700 0.387 0.000 2.546 60 S HA 0.048 4.519 4.470 0.001 0.000 0.290 60 S C -1.885 172.879 174.600 0.273 0.000 1.290 60 S CA -0.783 57.662 58.200 0.409 0.000 1.069 60 S CB 0.623 63.980 63.200 0.261 0.000 0.846 60 S HN 0.477 nan 8.310 nan 0.000 0.495 61 P HA -0.066 nan 4.420 nan 0.000 0.217 61 P C 1.678 179.040 177.300 0.103 0.000 1.150 61 P CA 0.989 64.178 63.100 0.148 0.000 0.832 61 P CB -0.015 31.758 31.700 0.123 0.000 0.787 62 S N -1.203 114.561 115.700 0.107 0.000 2.442 62 S HA -0.069 4.402 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 0.974 59.219 58.200 0.076 0.000 0.965 62 S CB -0.571 62.678 63.200 0.083 0.000 0.773 62 S HN -0.097 nan 8.310 nan 0.000 0.504 63 L N 1.565 122.827 121.223 0.064 0.000 2.966 63 L HA 0.316 4.657 4.340 0.001 0.000 0.262 63 L C 1.774 178.630 176.870 -0.025 0.000 1.165 63 L CA 0.229 55.084 54.840 0.026 0.000 0.978 63 L CB -1.685 40.399 42.059 0.040 0.000 1.337 63 L HN 0.461 nan 8.230 nan 0.000 0.563 64 N N 1.166 119.859 118.700 -0.011 0.000 2.049 64 N HA -0.297 4.444 4.740 0.001 0.000 0.198 64 N C 1.579 176.963 175.510 -0.210 0.000 1.030 64 N CA 2.784 55.768 53.050 -0.110 0.000 0.870 64 N CB 0.345 38.818 38.487 -0.024 0.000 1.045 64 N HN 0.456 nan 8.380 nan 0.000 0.434 65 T N -1.832 112.651 114.554 -0.118 0.000 2.929 65 T HA -0.048 4.303 4.350 0.001 0.000 0.271 65 T C 1.694 176.316 174.700 -0.130 0.000 1.085 65 T CA 0.912 62.941 62.100 -0.117 0.000 1.125 65 T CB -0.213 68.615 68.868 -0.066 0.000 0.874 65 T HN 0.323 nan 8.240 nan 0.000 0.494 66 R N -0.022 120.404 120.500 -0.122 0.000 2.334 66 R HA 0.446 4.787 4.340 0.001 0.000 0.212 66 R C 0.015 176.229 176.300 -0.142 0.000 0.897 66 R CA -0.089 55.945 56.100 -0.110 0.000 1.056 66 R CB 0.258 30.516 30.300 -0.070 0.000 1.046 66 R HN 0.363 nan 8.270 nan 0.000 0.513 67 L N 0.585 121.682 121.223 -0.210 0.000 2.325 67 L HA 0.462 4.802 4.340 0.001 0.000 0.278 67 L C -0.354 176.342 176.870 -0.290 0.000 1.023 67 L CA -0.555 54.166 54.840 -0.200 0.000 0.811 67 L CB 2.179 44.194 42.059 -0.073 0.000 1.249 67 L HN -0.121 nan 8.230 nan 0.000 0.431 68 T N 3.501 118.015 114.554 -0.066 0.000 2.879 68 T HA 0.538 4.889 4.350 0.001 0.000 0.290 68 T C -0.731 174.082 174.700 0.189 0.000 0.993 68 T CA -0.315 61.823 62.100 0.064 0.000 0.975 68 T CB 1.981 70.848 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 -0.164 61.232 61.300 0.159 0.000 1.107 69 I CB 1.962 40.008 38.000 0.077 0.000 1.285 69 I HN 0.643 nan 8.210 nan 0.000 0.436 70 T N 5.872 120.495 114.554 0.114 0.000 2.843 70 T HA 0.498 4.849 4.350 0.001 0.000 0.302 70 T C -1.631 173.137 174.700 0.113 0.000 1.232 70 T CA -0.743 61.416 62.100 0.099 0.000 1.009 70 T CB 1.462 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 1.434 121.894 120.400 0.101 0.000 2.395 71 K HA 0.649 4.970 4.320 0.001 0.000 0.247 71 K C -1.473 175.183 176.600 0.093 0.000 0.973 71 K CA -0.948 55.412 56.287 0.121 0.000 0.828 71 K CB 2.064 34.644 32.500 0.134 0.000 1.272 71 K HN 0.433 nan 8.250 nan 0.000 0.439 72 D N 2.115 122.566 120.400 0.086 0.000 2.408 72 D HA 0.139 4.780 4.640 0.001 0.000 0.261 72 D C 0.026 176.343 176.300 0.029 0.000 1.190 72 D CA -0.360 53.665 54.000 0.042 0.000 0.910 72 D CB 1.508 42.315 40.800 0.012 0.000 1.097 72 D HN 0.632 nan 8.370 nan 0.000 0.522 73 T N 0.707 115.295 114.554 0.057 0.000 2.720 73 T HA -0.133 4.218 4.350 0.001 0.000 0.268 73 T C 1.816 176.522 174.700 0.010 0.000 1.037 73 T CA 1.271 63.412 62.100 0.069 0.000 1.144 73 T CB 0.139 69.055 68.868 0.081 0.000 0.864 73 T HN 0.251 nan 8.240 nan 0.000 0.444 74 S N 0.799 116.495 115.700 -0.006 0.000 2.453 74 S HA 0.047 4.518 4.470 0.001 0.000 0.231 74 S C 1.742 176.298 174.600 -0.073 0.000 1.005 74 S CA 0.665 58.848 58.200 -0.029 0.000 0.949 74 S CB -0.056 63.135 63.200 -0.015 0.000 0.774 74 S HN 0.498 nan 8.310 nan 0.000 0.510 75 K N 0.871 121.212 120.400 -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 -0.001 32.435 32.500 -0.106 0.000 0.848 75 K HN 0.297 nan 8.250 nan 0.000 0.528 76 N N 2.404 120.872 118.700 -0.385 0.000 2.714 76 N HA -0.208 4.532 4.740 0.001 0.000 0.253 76 N C -1.224 173.563 175.510 -1.206 0.000 1.024 76 N CA 0.507 52.969 53.050 -0.980 0.000 0.726 76 N CB -0.652 37.192 38.487 -1.071 0.000 0.908 76 N HN 0.308 nan 8.380 nan 0.000 0.542 77 Q N -0.501 119.027 119.800 -0.452 0.000 2.421 77 Q HA 0.750 5.091 4.340 0.001 0.000 0.280 77 Q C -1.118 174.982 176.000 0.168 0.000 1.085 77 Q CA -0.910 54.811 55.803 -0.137 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 1.581 121.659 119.914 0.274 0.000 2.638 78 V HA 0.494 4.614 4.120 0.001 0.000 0.306 78 V C -0.838 175.472 176.094 0.361 0.000 1.052 78 V CA -0.683 61.800 62.300 0.305 0.000 0.885 78 V CB 2.071 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 5.614 125.692 119.914 0.273 0.000 2.555 79 V HA 0.584 4.705 4.120 0.001 0.000 0.302 79 V C -0.678 175.475 176.094 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 0.083 0.000 0.991 79 V HN 0.665 nan 8.190 nan 0.000 0.434 80 L N 5.802 126.928 121.223 -0.163 0.000 2.349 80 L HA 0.763 5.103 4.340 0.001 0.000 0.278 80 L C -0.698 175.961 176.870 -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 43.172 42.059 -1.180 0.000 1.243 80 L HN 0.451 nan 8.230 nan 0.000 0.412 81 V N 5.361 125.149 119.914 -0.210 0.000 2.667 81 V HA 0.926 5.046 4.120 0.001 0.000 0.308 81 V C -0.472 175.516 176.094 -0.177 0.000 1.048 81 V CA -0.185 62.007 62.300 -0.180 0.000 0.928 81 V CB 1.891 33.650 31.823 -0.106 0.000 1.004 81 V HN 0.790 nan 8.190 nan 0.000 0.444 82 V N 0.811 120.701 119.914 -0.041 0.000 3.216 82 V HA 0.871 4.992 4.120 0.001 0.000 0.273 82 V C -0.791 175.291 176.094 -0.019 0.000 1.664 82 V CA -0.112 62.171 62.300 -0.028 0.000 1.021 82 V CB 1.437 33.239 31.823 -0.035 0.000 1.250 82 V HN 1.291 nan 8.190 nan 0.000 0.463 83 S N 1.018 116.715 115.700 -0.006 0.000 2.697 83 S HA 0.854 5.325 4.470 0.001 0.000 0.289 83 S C -2.393 172.208 174.600 0.003 0.000 1.149 83 S CA -1.086 57.109 58.200 -0.008 0.000 0.850 83 S CB 1.925 65.120 63.200 -0.008 0.000 1.151 83 S HN 0.619 nan 8.310 nan 0.000 0.491 84 P HA -0.116 nan 4.420 nan 0.000 0.216 84 P C 1.667 178.978 177.300 0.018 0.000 1.150 84 P CA 1.756 64.854 63.100 -0.004 0.000 0.843 84 P CB -0.392 31.290 31.700 -0.029 0.000 0.787 85 V N -3.284 116.641 119.914 0.019 0.000 3.026 85 V HA -0.138 3.983 4.120 0.001 0.000 0.265 85 V C 1.254 177.380 176.094 0.054 0.000 1.121 85 V CA 1.811 64.129 62.300 0.030 0.000 1.142 85 V CB -1.392 30.446 31.823 0.025 0.000 0.730 85 V HN 0.055 nan 8.190 nan 0.000 0.503 86 D N 1.278 121.720 120.400 0.071 0.000 2.349 86 D HA 0.035 4.676 4.640 0.001 0.000 0.224 86 D C 1.312 177.722 176.300 0.184 0.000 1.029 86 D CA 1.051 55.130 54.000 0.131 0.000 0.879 86 D CB 0.164 41.038 40.800 0.123 0.000 0.906 86 D HN 0.699 nan 8.370 nan 0.000 0.528 87 T N -0.512 114.116 114.554 0.124 0.000 2.834 87 T HA 0.484 4.835 4.350 0.001 0.000 0.298 87 T C -0.101 174.669 174.700 0.118 0.000 0.966 87 T CA -0.356 61.832 62.100 0.148 0.000 1.141 87 T CB 1.155 70.095 68.868 0.120 0.000 0.905 87 T HN 0.086 nan 8.240 nan 0.000 0.535 88 A N 3.358 126.261 122.820 0.139 0.000 2.544 88 A HA 0.613 4.934 4.320 0.001 0.000 0.291 88 A C -0.209 177.351 177.584 -0.040 0.000 1.055 88 A CA -1.030 50.986 52.037 -0.036 0.000 0.651 88 A CB 0.747 19.565 19.000 -0.303 0.000 1.296 88 A HN 0.784 nan 8.150 nan 0.000 0.431 89 T N 1.382 115.840 114.554 -0.160 0.000 2.771 89 T HA 0.559 4.910 4.350 0.001 0.000 0.291 89 T C -1.285 173.130 174.700 -0.476 0.000 0.954 89 T CA 0.620 62.574 62.100 -0.243 0.000 1.045 89 T CB -0.136 68.534 68.868 -0.331 0.000 0.917 89 T HN 0.318 nan 8.240 nan 0.000 0.484 90 Y N 2.856 123.001 120.300 -0.260 0.000 2.331 90 Y HA 0.539 5.090 4.550 0.001 0.000 0.338 90 Y C -0.288 175.589 175.900 -0.040 0.000 0.992 90 Y CA -1.123 56.953 58.100 -0.039 0.000 1.121 90 Y CB 0.719 39.231 38.460 0.088 0.000 1.184 90 Y HN 0.538 nan 8.280 nan 0.000 0.469 91 F N 2.333 122.524 119.950 0.402 0.000 2.508 91 F HA 0.617 5.145 4.527 0.001 0.000 0.325 91 F C 0.064 175.833 175.800 -0.052 0.000 1.090 91 F CA -1.183 56.969 58.000 0.252 0.000 0.945 91 F CB 1.123 40.345 39.000 0.371 0.000 1.156 91 F HN 0.489 nan 8.300 nan 0.000 0.463 92 c N 0.978 119.426 118.600 -0.253 0.000 2.399 92 c HA 1.021 5.591 4.570 0.001 0.000 0.348 92 c C -0.234 173.534 174.090 -0.537 0.000 1.183 92 c CA -0.739 55.078 56.329 -0.852 0.000 2.023 92 c CB 0.640 42.331 42.510 -1.365 0.000 2.361 92 c HN 1.147 nan 8.230 nan 0.000 0.521 93 A N 0.570 122.999 122.820 -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 51.293 52.037 -0.667 0.000 0.685 93 A CB 0.849 19.014 19.000 -1.391 0.000 1.285 93 A HN 1.173 nan 8.150 nan 0.000 0.405 94 H N 1.523 120.290 119.070 -0.505 0.000 2.525 94 H HA 0.557 5.114 4.556 0.001 0.000 0.339 94 H C -0.478 174.580 175.328 -0.450 0.000 1.109 94 H CA -0.018 55.695 56.048 -0.559 0.000 1.352 94 H CB 0.800 30.192 29.762 -0.617 0.000 1.461 94 H HN 0.714 nan 8.280 nan 0.000 0.533 95 R N 4.646 124.534 120.500 -1.020 0.000 2.476 95 R HA 0.269 4.610 4.340 0.001 0.000 0.305 95 R C -0.587 175.165 176.300 -0.912 0.000 0.965 95 R CA -0.816 54.867 56.100 -0.696 0.000 0.867 95 R CB 1.168 31.206 30.300 -0.436 0.000 1.176 95 R HN 0.706 nan 8.270 nan 0.000 0.447 96 R N 1.157 121.351 120.500 -0.511 0.000 2.694 96 R HA 0.212 4.553 4.340 0.001 0.000 0.268 96 R C 0.299 176.476 176.300 -0.204 0.000 1.061 96 R CA 0.712 56.649 56.100 -0.272 0.000 1.133 96 R CB 0.886 31.155 30.300 -0.052 0.000 1.020 96 R HN 0.777 nan 8.270 nan 0.000 0.475 97 G N 2.222 110.940 108.800 -0.135 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 -1.410 43.611 45.100 -0.132 0.000 0.969 97 G HN 0.373 nan 8.290 nan 0.000 0.492 98 P HA 0.152 nan 4.420 nan 0.000 0.267 98 P C 0.700 178.090 177.300 0.150 0.000 1.200 98 P CA 0.056 63.219 63.100 0.106 0.000 0.772 98 P CB 0.563 32.367 31.700 0.174 0.000 0.855 99 T N 1.692 116.302 114.554 0.093 0.000 3.427 99 T HA 0.046 4.397 4.350 0.001 0.000 0.256 99 T C 0.619 175.365 174.700 0.078 0.000 1.172 99 T CA 0.633 62.781 62.100 0.080 0.000 1.018 99 T CB -0.689 68.208 68.868 0.048 0.000 0.981 99 T HN 0.198 nan 8.240 nan 0.000 0.555 100 M N 2.823 122.469 119.600 0.076 0.000 2.094 100 M HA 0.183 4.664 4.480 0.001 0.000 0.348 100 M C 0.928 177.326 176.300 0.163 0.000 1.267 100 M CA -0.947 54.334 55.300 -0.031 0.000 1.125 100 M CB 0.856 33.335 32.600 -0.202 0.000 1.527 100 M HN 0.145 nan 8.290 nan 0.000 0.447 101 D N 2.251 122.706 120.400 0.091 0.000 2.249 101 D HA 0.019 4.659 4.640 0.001 0.000 0.205 101 D C 0.138 176.567 176.300 0.215 0.000 0.962 101 D CA 0.596 54.691 54.000 0.159 0.000 0.860 101 D CB 0.383 41.246 40.800 0.104 0.000 0.955 101 D HN 0.313 nan 8.370 nan 0.000 0.505 102 V N 0.093 120.119 119.914 0.187 0.000 2.686 102 V HA 0.409 4.529 4.120 0.001 0.000 0.306 102 V C -1.306 174.900 176.094 0.187 0.000 1.065 102 V CA -1.064 61.359 62.300 0.205 0.000 0.894 102 V CB 1.799 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 0.663 177.203 176.519 0.035 0.000 1.071 103 W CA -0.534 56.795 57.345 -0.026 0.000 1.206 103 W CB 1.694 31.090 29.460 -0.106 0.000 1.413 103 W HN 0.794 nan 8.180 nan 0.000 0.542 104 G N 0.276 109.257 108.800 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 -0.472 44.784 45.100 0.260 0.000 0.921 104 G HN 0.645 nan 8.290 nan 0.000 0.512 105 Q N -0.280 119.690 119.800 0.284 0.000 2.234 105 Q HA 0.225 4.566 4.340 0.001 0.000 0.206 105 Q C 1.052 177.292 176.000 0.399 0.000 0.980 105 Q CA 0.780 56.758 55.803 0.293 0.000 0.869 105 Q CB -0.232 28.612 28.738 0.178 0.000 0.912 105 Q HN 1.539 nan 8.270 nan 0.000 0.436 106 G N 1.040 110.028 108.800 0.314 0.000 2.784 106 G HA2 -0.084 3.877 3.960 0.001 0.000 0.686 106 G HA3 -0.084 3.877 3.960 0.001 0.000 0.686 106 G C -1.392 173.493 174.900 -0.024 0.000 1.156 106 G CA -0.324 44.757 45.100 -0.032 0.000 0.757 106 G HN 0.404 nan 8.290 nan 0.000 0.642 107 I N 1.374 121.926 120.570 -0.030 0.000 2.436 107 I HA 0.613 4.784 4.170 0.001 0.000 0.289 107 I C 0.352 176.498 176.117 0.048 0.000 1.010 107 I CA -0.765 60.563 61.300 0.046 0.000 1.098 107 I CB 1.730 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 6.768 121.345 114.554 0.039 0.000 2.761 108 T HA 0.359 4.709 4.350 0.001 0.000 0.296 108 T C -0.302 174.456 174.700 0.098 0.000 0.934 108 T CA -0.251 61.886 62.100 0.061 0.000 1.091 108 T CB 0.838 69.731 68.868 0.041 0.000 0.896 108 T HN 0.301 nan 8.240 nan 0.000 0.515 109 V N 4.143 124.153 119.914 0.158 0.000 2.487 109 V HA 0.454 4.574 4.120 0.001 0.000 0.298 109 V C 0.215 176.403 176.094 0.157 0.000 1.028 109 V CA -0.838 61.542 62.300 0.133 0.000 0.860 109 V CB 2.082 33.954 31.823 0.081 0.000 0.991 109 V HN 0.911 nan 8.190 nan 0.000 0.427 110 T N 6.101 120.741 114.554 0.143 0.000 2.779 110 T HA 0.631 4.982 4.350 0.001 0.000 0.280 110 T C -0.248 174.546 174.700 0.157 0.000 0.987 110 T CA -0.164 62.045 62.100 0.183 0.000 0.966 110 T CB 1.000 70.023 68.868 0.260 0.000 0.933 110 T HN 0.405 nan 8.240 nan 0.000 0.442 111 I N 3.055 123.695 120.570 0.117 0.000 2.328 111 I HA 0.538 4.709 4.170 0.001 0.000 0.287 111 I C 0.164 176.295 176.117 0.023 0.000 1.012 111 I CA -0.342 60.995 61.300 0.063 0.000 1.195 111 I CB 1.199 39.221 38.000 0.037 0.000 1.350 111 I HN 0.533 nan 8.210 nan 0.000 0.464 112 S N 2.997 118.693 115.700 -0.006 0.000 2.537 112 S HA 0.267 4.738 4.470 0.001 0.000 0.271 112 S C 0.504 174.989 174.600 -0.191 0.000 1.148 112 S CA -0.474 57.638 58.200 -0.147 0.000 0.868 112 S CB 1.726 64.754 63.200 -0.287 0.000 1.115 112 S HN 0.639 nan 8.310 nan 0.000 0.461 113 S N 1.828 117.401 115.700 -0.212 0.000 2.593 113 S HA 0.167 4.637 4.470 0.001 0.000 0.217 113 S C 0.755 175.207 174.600 -0.245 0.000 0.966 113 S CA -0.049 58.048 58.200 -0.172 0.000 0.914 113 S CB -0.370 62.755 63.200 -0.126 0.000 0.776 113 S HN 0.675 nan 8.310 nan 0.000 0.523 114 T N 3.330 117.597 114.554 -0.479 0.000 2.926 114 T HA 0.282 4.632 4.350 0.001 0.000 0.307 114 T C 0.274 174.779 174.700 -0.324 0.000 1.059 114 T CA 0.182 61.968 62.100 -0.523 0.000 1.122 114 T CB 0.828 69.141 68.868 -0.925 0.000 0.972 114 T HN 0.304 nan 8.240 nan 0.000 0.545 115 S N 1.493 117.113 115.700 -0.133 0.000 2.687 115 S HA 0.346 4.817 4.470 0.001 0.000 0.283 115 S C 0.455 175.178 174.600 0.204 0.000 1.170 115 S CA -0.842 57.386 58.200 0.046 0.000 1.008 115 S CB 0.957 64.181 63.200 0.039 0.000 1.026 115 S HN 0.753 nan 8.310 nan 0.000 0.541 116 T N 2.915 117.637 114.554 0.280 0.000 2.923 116 T HA 0.119 4.469 4.350 0.001 0.000 0.304 116 T C 0.026 174.892 174.700 0.277 0.000 1.044 116 T CA 0.683 62.986 62.100 0.339 0.000 1.141 116 T CB -0.181 68.819 68.868 0.220 0.000 1.023 116 T HN 0.512 nan 8.240 nan 0.000 0.533 117 K N 1.417 122.025 120.400 0.348 0.000 2.561 117 K HA 0.493 4.814 4.320 0.001 0.000 0.254 117 K C -0.123 176.602 176.600 0.207 0.000 0.942 117 K CA -0.713 55.716 56.287 0.237 0.000 0.818 117 K CB 1.414 34.018 32.500 0.174 0.000 1.306 117 K HN 0.728 nan 8.250 nan 0.000 0.435 118 G N 3.603 112.498 108.800 0.159 0.000 2.503 118 G HA2 0.357 4.318 3.960 0.001 0.000 0.257 118 G HA3 0.357 4.318 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 -1.007 44.142 45.100 0.082 0.000 0.839 118 G HN 0.453 nan 8.290 nan 0.000 0.559 119 P HA 0.213 nan 4.420 nan 0.000 0.274 119 P C -0.369 176.877 177.300 -0.091 0.000 1.237 119 P CA -0.316 62.770 63.100 -0.023 0.000 0.793 119 P CB 1.376 33.014 31.700 -0.103 0.000 0.977 120 S N 0.382 115.998 115.700 -0.140 0.000 2.508 120 S HA 0.394 4.864 4.470 0.001 0.000 0.284 120 S C -0.122 174.112 174.600 -0.610 0.000 1.192 120 S CA -0.597 57.380 58.200 -0.372 0.000 1.070 120 S CB 0.787 63.767 63.200 -0.366 0.000 1.004 120 S HN 0.212 nan 8.310 nan 0.000 0.493 121 V N 4.400 123.916 119.914 -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 -0.515 61.485 62.300 -0.500 0.000 0.850 121 V CB 0.533 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 5.601 125.578 119.950 0.045 0.000 2.561 122 F HA 0.661 5.189 4.527 0.001 0.000 0.321 122 F C -2.175 173.665 175.800 0.066 0.000 1.065 122 F CA -2.664 55.365 58.000 0.049 0.000 0.934 122 F CB 2.268 41.296 39.000 0.047 0.000 1.215 122 F HN 0.286 nan 8.300 nan 0.000 0.471 123 P HA 0.286 nan 4.420 nan 0.000 0.278 123 P C -1.186 176.223 177.300 0.181 0.000 1.238 123 P CA -0.215 63.003 63.100 0.197 0.000 0.794 123 P CB 1.613 33.409 31.700 0.160 0.000 0.955 124 L N 2.074 123.402 121.223 0.174 0.000 2.345 124 L HA 0.633 4.974 4.340 0.001 0.000 0.274 124 L C 0.123 177.054 176.870 0.100 0.000 0.999 124 L CA -0.582 54.336 54.840 0.130 0.000 0.849 124 L CB 1.443 43.586 42.059 0.141 0.000 1.220 124 L HN 0.406 nan 8.230 nan 0.000 0.422 125 A N 4.920 127.784 122.820 0.072 0.000 2.365 125 A HA 0.927 5.248 4.320 0.001 0.000 0.318 125 A C -2.200 175.400 177.584 0.026 0.000 1.091 125 A CA -1.242 50.826 52.037 0.050 0.000 0.763 125 A CB 0.888 19.924 19.000 0.061 0.000 1.248 125 A HN 0.502 nan 8.150 nan 0.000 0.442 134 A N 1.218 124.033 122.820 -0.009 0.000 3.135 134 A HA 0.789 5.110 4.320 0.001 0.000 0.253 134 A C 0.869 178.442 177.584 -0.017 0.000 1.638 134 A CA 0.817 52.848 52.037 -0.010 0.000 1.295 134 A CB -0.921 18.075 19.000 -0.007 0.000 1.106 134 A HN 1.355 nan 8.150 nan 0.000 0.648 135 A N 0.382 123.189 122.820 -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 1.508 nan 8.150 nan 0.000 0.489 136 A N 0.174 122.951 122.820 -0.072 0.000 2.356 136 A HA 0.863 5.183 4.320 0.001 0.000 0.323 136 A C -0.077 177.432 177.584 -0.126 0.000 1.119 136 A CA -0.028 51.960 52.037 -0.082 0.000 0.790 136 A CB 1.338 20.288 19.000 -0.083 0.000 1.273 136 A HN 2.278 nan 8.150 nan 0.000 0.452 137 A N 1.020 123.773 122.820 -0.112 0.000 2.401 137 A HA 0.838 5.159 4.320 0.001 0.000 0.310 137 A C -0.608 176.893 177.584 -0.137 0.000 1.075 137 A CA -0.453 51.503 52.037 -0.135 0.000 0.746 137 A CB 0.895 19.856 19.000 -0.066 0.000 1.277 137 A HN 1.900 nan 8.150 nan 0.000 0.425 138 L N -0.891 120.214 121.223 -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 54.252 54.840 -0.116 0.000 0.885 138 L CB 1.501 43.483 42.059 -0.128 0.000 1.502 138 L HN 1.360 nan 8.230 nan 0.000 0.406 139 G N -0.859 108.018 108.800 0.128 0.000 2.428 139 G HA2 0.541 4.502 3.960 0.001 0.000 0.305 139 G HA3 0.541 4.502 3.960 0.001 0.000 0.305 139 G C -2.088 173.104 174.900 0.487 0.000 1.260 139 G CA -0.334 44.990 45.100 0.373 0.000 0.853 139 G HN 0.807 nan 8.290 nan 0.000 0.480 140 c N -0.664 118.211 118.600 0.458 0.000 2.698 140 c HA 0.731 5.302 4.570 0.001 0.000 0.309 140 c C -0.778 173.445 174.090 0.221 0.000 1.186 140 c CA -0.548 55.935 56.329 0.257 0.000 1.474 140 c CB 0.944 43.510 42.510 0.093 0.000 2.020 140 c HN 0.820 nan 8.230 nan 0.000 0.474 141 L N 3.950 125.288 121.223 0.191 0.000 2.294 141 L HA 0.667 5.008 4.340 0.001 0.000 0.283 141 L C -0.643 176.314 176.870 0.146 0.000 1.015 141 L CA 0.120 55.080 54.840 0.201 0.000 0.831 141 L CB 1.088 43.304 42.059 0.262 0.000 1.217 141 L HN 0.515 nan 8.230 nan 0.000 0.420 142 V N 5.633 125.631 119.914 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 -0.501 61.858 62.300 0.099 0.000 0.872 142 V CB 0.317 32.184 31.823 0.073 0.000 1.077 142 V HN 0.713 nan 8.190 nan 0.000 0.480 143 K N 3.009 123.501 120.400 0.153 0.000 2.164 143 K HA 0.397 4.717 4.320 0.001 0.000 0.258 143 K C -0.538 176.168 176.600 0.177 0.000 0.951 143 K CA -0.531 55.876 56.287 0.199 0.000 0.844 143 K CB 0.855 33.522 32.500 0.277 0.000 1.099 143 K HN 0.636 nan 8.250 nan 0.000 0.435 144 D N 2.142 122.616 120.400 0.124 0.000 2.760 144 D HA -0.216 4.425 4.640 0.001 0.000 0.244 144 D C -1.225 175.147 176.300 0.119 0.000 1.123 144 D CA 1.200 55.245 54.000 0.074 0.000 0.719 144 D CB -1.478 39.373 40.800 0.085 0.000 1.045 144 D HN 0.514 nan 8.370 nan 0.000 0.426 145 Y N -1.707 118.623 120.300 0.050 0.000 2.602 145 Y HA 0.821 5.372 4.550 0.001 0.000 0.342 145 Y C -0.961 175.065 175.900 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 2.888 122.983 119.950 0.241 0.000 2.672 146 F HA 0.610 5.137 4.527 0.001 0.000 0.311 146 F C -3.001 173.077 175.800 0.463 0.000 1.113 146 F CA -1.856 56.355 58.000 0.352 0.000 0.996 146 F CB 2.424 41.533 39.000 0.182 0.000 1.286 146 F HN 0.451 nan 8.300 nan 0.000 0.441 147 P HA 0.255 nan 4.420 nan 0.000 0.321 147 P C -0.993 176.264 177.300 -0.073 0.000 1.304 147 P CA -0.259 62.348 63.100 -0.823 0.000 0.759 147 P CB 1.194 32.341 31.700 -0.922 0.000 1.385 148 E N 0.180 120.189 120.200 -0.318 0.000 2.392 148 E HA 0.223 4.574 4.350 0.001 0.000 0.259 148 E C -1.709 174.834 176.600 -0.095 0.000 1.108 148 E CA -0.851 55.416 56.400 -0.222 0.000 0.916 148 E CB -0.222 29.219 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 -1.122 176.166 177.300 -0.019 0.000 1.305 149 P CA -0.609 62.467 63.100 -0.040 0.000 0.874 149 P CB 1.668 33.332 31.700 -0.060 0.000 1.288 150 V N -0.461 119.395 119.914 -0.096 0.000 2.962 150 V HA 0.649 4.770 4.120 0.001 0.000 0.313 150 V C -0.763 175.262 176.094 -0.115 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 2.578 117.068 114.554 -0.107 0.000 2.856 151 T HA 0.834 5.185 4.350 0.001 0.000 0.283 151 T C -0.951 173.694 174.700 -0.093 0.000 1.008 151 T CA -0.678 61.375 62.100 -0.077 0.000 0.997 151 T CB 1.569 70.397 68.868 -0.066 0.000 0.992 151 T HN 0.644 nan 8.240 nan 0.000 0.454 152 V N 2.635 122.507 119.914 -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 1.940 33.718 31.823 -0.076 0.000 1.003 152 V HN 1.317 nan 8.190 nan 0.000 0.425 153 S N 2.517 118.107 115.700 -0.183 0.000 2.661 153 S HA 0.830 5.300 4.470 0.001 0.000 0.285 153 S C -1.797 172.621 174.600 -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 65.112 63.200 -0.041 0.000 1.136 153 S HN 0.501 nan 8.310 nan 0.000 0.484 154 W N 0.756 122.067 121.300 0.018 0.000 2.666 154 W HA 0.552 5.212 4.660 0.001 0.000 0.334 154 W C -0.271 176.266 176.519 0.029 0.000 1.051 154 W CA -0.229 57.141 57.345 0.040 0.000 1.224 154 W CB 0.747 30.246 29.460 0.066 0.000 1.405 154 W HN 0.818 nan 8.180 nan 0.000 0.513 155 N N 1.909 120.720 118.700 0.186 0.000 2.686 155 N HA -0.240 4.501 4.740 0.001 0.000 0.261 155 N C 0.248 175.785 175.510 0.045 0.000 1.001 155 N CA 1.578 54.686 53.050 0.097 0.000 0.764 155 N CB -1.618 36.932 38.487 0.106 0.000 0.898 155 N HN 0.566 nan 8.380 nan 0.000 0.544 156 S N -2.712 112.990 115.700 0.003 0.000 3.402 156 S HA -0.187 4.283 4.470 0.001 0.000 0.329 156 S C 1.427 176.030 174.600 0.005 0.000 1.194 156 S CA 2.028 60.221 58.200 -0.012 0.000 0.951 156 S CB -1.497 61.695 63.200 -0.013 0.000 0.975 156 S HN 1.657 nan 8.310 nan 0.000 0.574 157 G N -0.727 108.092 108.800 0.032 0.000 2.201 157 G HA2 -0.031 3.930 3.960 0.001 0.000 0.212 157 G HA3 -0.031 3.930 3.960 0.001 0.000 0.212 157 G C 0.702 175.633 174.900 0.052 0.000 0.994 157 G CA 0.744 45.868 45.100 0.040 0.000 0.644 157 G HN 1.599 nan 8.290 nan 0.000 0.508 158 A N -0.482 122.373 122.820 0.057 0.000 2.123 158 A HA 0.624 4.945 4.320 0.001 0.000 0.214 158 A C 1.130 178.756 177.584 0.070 0.000 1.152 158 A CA 0.912 52.979 52.037 0.050 0.000 0.728 158 A CB 0.123 19.143 19.000 0.033 0.000 0.814 158 A HN 0.839 nan 8.150 nan 0.000 0.464 159 L N 1.244 122.540 121.223 0.123 0.000 2.265 159 L HA 0.331 4.672 4.340 0.001 0.000 0.289 159 L C 0.927 177.872 176.870 0.125 0.000 1.033 159 L CA 0.368 55.292 54.840 0.139 0.000 0.814 159 L CB 1.637 43.841 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 0.770 175.444 174.700 -0.042 0.000 0.949 160 T CA 0.280 62.392 62.100 0.021 0.000 0.959 160 T CB 0.113 68.993 68.868 0.020 0.000 1.205 160 T HN 0.528 nan 8.240 nan 0.000 0.496 161 S N 1.200 116.874 115.700 -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 0.312 58.464 58.200 -0.079 0.000 1.058 161 S CB 0.234 63.405 63.200 -0.048 0.000 0.899 161 S HN 1.658 nan 8.310 nan 0.000 0.493 162 G N 1.526 110.196 108.800 -0.215 0.000 2.159 162 G HA2 -0.224 3.737 3.960 0.001 0.000 0.256 162 G HA3 -0.224 3.737 3.960 0.001 0.000 0.256 162 G C 0.004 174.629 174.900 -0.458 0.000 0.977 162 G CA -0.006 44.906 45.100 -0.312 0.000 0.652 162 G HN 1.175 nan 8.290 nan 0.000 0.531 163 V N 0.723 120.389 119.914 -0.413 0.000 2.498 163 V HA 0.561 4.682 4.120 0.001 0.000 0.279 163 V C 0.238 176.075 176.094 -0.429 0.000 1.048 163 V CA -0.288 61.787 62.300 -0.375 0.000 0.967 163 V CB 1.276 33.010 31.823 -0.148 0.000 0.988 163 V HN 0.411 nan 8.190 nan 0.000 0.473 164 H N 1.617 120.599 119.070 -0.147 0.000 2.906 164 H HA 0.408 4.965 4.556 0.001 0.000 0.324 164 H C -0.465 174.693 175.328 -0.283 0.000 0.973 164 H CA -0.465 55.412 56.048 -0.285 0.000 1.321 164 H CB 1.560 31.066 29.762 -0.427 0.000 1.535 164 H HN 0.595 nan 8.280 nan 0.000 0.518 165 T N 4.793 119.289 114.554 -0.096 0.000 2.770 165 T HA 0.224 4.575 4.350 0.001 0.000 0.297 165 T C -0.197 174.425 174.700 -0.129 0.000 0.997 165 T CA -0.568 61.539 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 4.848 124.874 119.950 0.126 0.000 2.406 166 F HA 0.368 4.896 4.527 0.001 0.000 0.327 166 F C -1.318 174.535 175.800 0.089 0.000 1.153 166 F CA -2.234 55.820 58.000 0.090 0.000 1.218 166 F CB 0.058 39.106 39.000 0.081 0.000 1.215 166 F HN 0.326 nan 8.300 nan 0.000 0.570 167 P HA 0.204 nan 4.420 nan 0.000 0.271 167 P C -0.949 176.473 177.300 0.203 0.000 1.216 167 P CA -0.351 62.852 63.100 0.172 0.000 0.776 167 P CB 0.790 32.570 31.700 0.134 0.000 0.881 168 A N 2.956 125.883 122.820 0.179 0.000 2.425 168 A HA 0.431 4.752 4.320 0.001 0.000 0.242 168 A C 0.428 178.140 177.584 0.214 0.000 1.077 168 A CA -0.326 51.834 52.037 0.206 0.000 0.781 168 A CB -0.053 19.058 19.000 0.186 0.000 1.020 168 A HN 0.483 nan 8.150 nan 0.000 0.494 169 V N 0.517 120.551 119.914 0.199 0.000 2.667 169 V HA 0.630 4.750 4.120 0.001 0.000 0.308 169 V C -0.043 176.135 176.094 0.140 0.000 1.048 169 V CA -0.976 61.415 62.300 0.153 0.000 0.928 169 V CB 1.472 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 3.733 124.980 121.223 0.041 0.000 2.261 170 L HA 0.442 4.783 4.340 0.001 0.000 0.289 170 L C 0.394 177.178 176.870 -0.143 0.000 1.059 170 L CA -0.167 54.537 54.840 -0.226 0.000 0.816 170 L CB 1.160 43.066 42.059 -0.254 0.000 1.191 170 L HN 0.902 nan 8.230 nan 0.000 0.431 171 Q N 1.572 121.280 119.800 -0.155 0.000 2.382 171 Q HA 0.061 4.401 4.340 0.001 0.000 0.229 171 Q C 1.322 177.258 176.000 -0.106 0.000 1.006 171 Q CA 0.150 55.895 55.803 -0.097 0.000 0.916 171 Q CB 0.871 29.563 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 1.794 176.343 174.600 -0.085 0.000 1.007 172 S CA 1.230 59.388 58.200 -0.070 0.000 0.965 172 S CB -0.378 62.794 63.200 -0.048 0.000 0.773 172 S HN 0.683 nan 8.310 nan 0.000 0.504 173 S N 0.827 116.473 115.700 -0.090 0.000 2.481 173 S HA 0.322 4.792 4.470 0.001 0.000 0.231 173 S C 1.720 176.230 174.600 -0.150 0.000 0.996 173 S CA 0.728 58.869 58.200 -0.099 0.000 0.942 173 S CB -0.862 62.290 63.200 -0.079 0.000 0.768 173 S HN 1.568 nan 8.310 nan 0.000 0.520 174 G N 0.253 108.939 108.800 -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 -0.196 174.495 174.900 -0.347 0.000 0.986 174 G CA 0.119 45.050 45.100 -0.281 0.000 0.651 174 G HN 0.524 nan 8.290 nan 0.000 0.523 175 L N -0.235 120.838 121.223 -0.250 0.000 2.330 175 L HA 0.725 5.066 4.340 0.001 0.000 0.271 175 L C 0.434 177.145 176.870 -0.264 0.000 1.013 175 L CA -1.583 53.156 54.840 -0.169 0.000 0.816 175 L CB 1.185 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 0.203 120.310 120.300 -0.323 0.000 2.334 176 Y HA 0.505 5.056 4.550 0.001 0.000 0.325 176 Y C 0.549 176.153 175.900 -0.493 0.000 1.308 176 Y CA -0.025 57.779 58.100 -0.494 0.000 1.389 176 Y CB 1.742 39.688 38.460 -0.856 0.000 1.328 176 Y HN 0.472 nan 8.280 nan 0.000 0.532 177 S N 1.533 117.211 115.700 -0.036 0.000 2.535 177 S HA 0.729 5.200 4.470 0.001 0.000 0.272 177 S C -2.073 172.641 174.600 0.190 0.000 1.149 177 S CA -0.676 57.581 58.200 0.095 0.000 0.888 177 S CB 0.589 63.837 63.200 0.079 0.000 1.110 177 S HN 0.627 nan 8.310 nan 0.000 0.463 178 L N 1.665 123.047 121.223 0.266 0.000 2.469 178 L HA 0.998 5.339 4.340 0.001 0.000 0.256 178 L C -0.625 176.387 176.870 0.237 0.000 1.006 178 L CA -0.514 54.479 54.840 0.254 0.000 0.832 178 L CB 1.513 43.750 42.059 0.297 0.000 1.421 178 L HN 0.643 nan 8.230 nan 0.000 0.410 179 S N 0.248 116.106 115.700 0.263 0.000 2.607 179 S HA 0.895 5.365 4.470 0.001 0.000 0.303 179 S C -0.459 174.402 174.600 0.436 0.000 1.086 179 S CA -0.371 58.000 58.200 0.284 0.000 0.995 179 S CB 1.565 64.871 63.200 0.177 0.000 1.084 179 S HN 1.146 nan 8.310 nan 0.000 0.507 180 S N 0.894 116.847 115.700 0.421 0.000 2.672 180 S HA 0.676 5.146 4.470 0.001 0.000 0.291 180 S C -0.617 174.286 174.600 0.505 0.000 1.145 180 S CA -0.425 58.061 58.200 0.477 0.000 1.013 180 S CB 0.435 63.923 63.200 0.479 0.000 1.017 180 S HN 1.581 nan 8.310 nan 0.000 0.487 181 V N 2.368 122.484 119.914 0.337 0.000 3.126 181 V HA 1.017 5.138 4.120 0.001 0.000 0.314 181 V C -0.726 175.196 176.094 -0.287 0.000 1.138 181 V CA -0.714 61.638 62.300 0.086 0.000 1.034 181 V CB 1.586 33.512 31.823 0.171 0.000 1.075 181 V HN 0.813 nan 8.190 nan 0.000 0.442 182 V N 0.455 120.063 119.914 -0.511 0.000 2.851 182 V HA 0.692 4.812 4.120 0.001 0.000 0.307 182 V C -0.426 175.406 176.094 -0.437 0.000 1.129 182 V CA 0.245 62.180 62.300 -0.608 0.000 0.932 182 V CB 2.347 33.555 31.823 -1.025 0.000 1.024 182 V HN 1.223 nan 8.190 nan 0.000 0.426 183 T N 5.917 120.278 114.554 -0.322 0.000 2.824 183 T HA 0.761 5.111 4.350 0.001 0.000 0.280 183 T C -0.542 174.023 174.700 -0.225 0.000 0.995 183 T CA -0.119 61.844 62.100 -0.228 0.000 1.009 183 T CB 1.288 70.074 68.868 -0.136 0.000 0.955 183 T HN 1.239 nan 8.240 nan 0.000 0.452 184 V N 1.880 121.670 119.914 -0.207 0.000 3.159 184 V HA 0.739 4.860 4.120 0.001 0.000 0.308 184 V C -3.096 172.949 176.094 -0.082 0.000 1.190 184 V CA -3.273 58.942 62.300 -0.141 0.000 1.037 184 V CB 1.517 33.235 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 0.907 178.200 177.300 -0.012 0.000 1.193 185 P CA 0.426 63.516 63.100 -0.015 0.000 0.763 185 P CB 0.918 32.620 31.700 0.003 0.000 0.810 186 S N 2.219 117.909 115.700 -0.016 0.000 2.559 186 S HA -0.135 4.336 4.470 0.001 0.000 0.250 186 S C 1.498 176.103 174.600 0.008 0.000 0.977 186 S CA 1.654 59.847 58.200 -0.012 0.000 0.958 186 S CB -0.702 62.492 63.200 -0.011 0.000 0.751 186 S HN 0.573 nan 8.310 nan 0.000 0.534 187 S N -0.873 114.838 115.700 0.018 0.000 2.468 187 S HA 0.132 4.603 4.470 0.001 0.000 0.226 187 S C 1.845 176.479 174.600 0.056 0.000 1.051 187 S CA 0.530 58.748 58.200 0.030 0.000 0.943 187 S CB -0.511 62.703 63.200 0.023 0.000 0.810 187 S HN 0.387 nan 8.310 nan 0.000 0.509 188 S N 2.190 117.936 115.700 0.077 0.000 2.420 188 S HA 0.088 4.558 4.470 0.001 0.000 0.237 188 S C 1.008 175.732 174.600 0.208 0.000 1.023 188 S CA 0.561 58.846 58.200 0.142 0.000 0.991 188 S CB -0.815 62.512 63.200 0.212 0.000 0.792 188 S HN 0.453 nan 8.310 nan 0.000 0.488 193 T N 0.259 114.552 114.554 -0.436 0.000 2.925 193 T HA 0.797 5.148 4.350 0.001 0.000 0.285 193 T C -0.871 173.457 174.700 -0.620 0.000 1.021 193 T CA -0.340 61.532 62.100 -0.379 0.000 1.042 193 T CB 0.774 69.564 68.868 -0.129 0.000 1.037 193 T HN 0.426 nan 8.240 nan 0.000 0.481 194 Y N 0.533 120.912 120.300 0.131 0.000 2.326 194 Y HA 0.571 5.121 4.550 0.001 0.000 0.329 194 Y C 0.545 176.618 175.900 0.288 0.000 0.973 194 Y CA -0.877 57.372 58.100 0.248 0.000 1.162 194 Y CB 2.252 40.854 38.460 0.237 0.000 1.147 194 Y HN 0.908 nan 8.280 nan 0.000 0.456 195 T N 3.160 117.920 114.554 0.343 0.000 2.841 195 T HA 0.526 4.877 4.350 0.001 0.000 0.285 195 T C -0.562 174.014 174.700 -0.206 0.000 0.991 195 T CA -0.677 61.483 62.100 0.100 0.000 0.966 195 T CB -0.005 68.878 68.868 0.024 0.000 0.962 195 T HN 0.829 nan 8.240 nan 0.000 0.438 196 c N 4.405 122.641 118.600 -0.606 0.000 2.388 196 c HA 0.743 5.314 4.570 0.001 0.000 0.362 196 c C 0.069 173.834 174.090 -0.542 0.000 1.266 196 c CA -1.062 54.590 56.329 -1.130 0.000 2.028 196 c CB -1.191 40.500 42.510 -1.365 0.000 2.440 196 c HN 0.928 nan 8.230 nan 0.000 0.547 197 N N 1.844 120.271 118.700 -0.454 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 52.406 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 2.028 121.822 119.914 -0.199 0.000 2.513 198 V HA 0.449 4.570 4.120 0.001 0.000 0.299 198 V C -0.225 175.790 176.094 -0.131 0.000 1.035 198 V CA -0.816 61.380 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 0.795 nan 8.190 nan 0.000 0.440 199 N N 1.740 120.369 118.700 -0.119 0.000 2.500 199 N HA 0.288 5.028 4.740 0.001 0.000 0.291 199 N C -1.264 174.206 175.510 -0.067 0.000 1.092 199 N CA -0.549 52.450 53.050 -0.086 0.000 0.890 199 N CB 1.099 39.536 38.487 -0.083 0.000 1.466 199 N HN 0.936 nan 8.380 nan 0.000 0.507 200 H N 4.770 123.739 119.070 -0.168 0.000 2.683 200 H HA 0.175 4.732 4.556 0.001 0.000 0.270 200 H C 0.385 175.649 175.328 -0.106 0.000 1.201 200 H CA -0.564 55.374 56.048 -0.183 0.000 1.277 200 H CB 0.763 30.399 29.762 -0.210 0.000 1.400 200 H HN 0.529 nan 8.280 nan 0.000 0.504 201 K N 3.526 123.757 120.400 -0.281 0.000 2.044 201 K HA -0.112 4.209 4.320 0.001 0.000 0.210 201 K C -0.901 175.509 176.600 -0.317 0.000 1.049 201 K CA 1.044 57.187 56.287 -0.241 0.000 0.927 201 K CB -1.197 31.199 32.500 -0.174 0.000 0.713 201 K HN 0.540 nan 8.250 nan 0.000 0.443 202 P HA -0.159 nan 4.420 nan 0.000 0.218 202 P C 1.155 178.316 177.300 -0.231 0.000 1.154 202 P CA 2.025 64.886 63.100 -0.399 0.000 0.872 202 P CB -0.022 31.365 31.700 -0.521 0.000 0.790 203 S N -3.499 112.063 115.700 -0.230 0.000 2.554 203 S HA 0.120 4.590 4.470 0.001 0.000 0.226 203 S C 0.298 174.909 174.600 0.019 0.000 0.980 203 S CA -0.438 57.784 58.200 0.037 0.000 0.939 203 S CB -0.904 62.454 63.200 0.263 0.000 0.832 203 S HN 0.054 nan 8.310 nan 0.000 0.486 204 N N 1.413 120.087 118.700 -0.042 0.000 2.708 204 N HA -0.113 4.628 4.740 0.001 0.000 0.255 204 N C -1.219 174.290 175.510 -0.002 0.000 1.046 204 N CA 1.193 54.226 53.050 -0.029 0.000 0.715 204 N CB -1.809 36.666 38.487 -0.019 0.000 0.895 204 N HN 0.500 nan 8.380 nan 0.000 0.545 205 T N 1.265 115.825 114.554 0.011 0.000 2.892 205 T HA 0.330 4.681 4.350 0.001 0.000 0.311 205 T C 0.271 174.961 174.700 -0.017 0.000 1.033 205 T CA -0.595 61.514 62.100 0.015 0.000 0.991 205 T CB 1.650 70.551 68.868 0.054 0.000 0.981 205 T HN 0.062 nan 8.240 nan 0.000 0.457 206 K N 2.085 122.465 120.400 -0.034 0.000 2.164 206 K HA 0.819 5.140 4.320 0.001 0.000 0.258 206 K C -1.006 175.557 176.600 -0.062 0.000 0.951 206 K CA -0.858 55.397 56.287 -0.054 0.000 0.844 206 K CB 2.211 34.680 32.500 -0.052 0.000 1.099 206 K HN 0.253 nan 8.250 nan 0.000 0.435 207 V N 2.247 122.111 119.914 -0.083 0.000 2.808 207 V HA 0.254 4.374 4.120 0.001 0.000 0.308 207 V C -1.378 174.652 176.094 -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 3.395 123.739 120.400 -0.093 0.000 2.391 208 D HA 0.443 5.084 4.640 0.001 0.000 0.245 208 D C -0.653 175.594 176.300 -0.088 0.000 1.069 208 D CA -0.408 53.529 54.000 -0.106 0.000 0.831 208 D CB 2.633 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 2.237 122.572 120.400 -0.108 0.000 2.535 209 K HA 0.303 4.624 4.320 0.001 0.000 0.253 209 K C -0.568 176.021 176.600 -0.018 0.000 0.953 209 K CA -0.766 55.487 56.287 -0.057 0.000 0.863 209 K CB 1.800 34.266 32.500 -0.056 0.000 1.111 209 K HN 0.239 nan 8.250 nan 0.000 0.431 210 R N 3.262 123.779 120.500 0.028 0.000 2.340 210 R HA 0.297 4.638 4.340 0.001 0.000 0.300 210 R C -1.146 175.231 176.300 0.127 0.000 1.069 210 R CA -0.405 55.745 56.100 0.083 0.000 0.984 210 R CB 0.878 31.216 30.300 0.062 0.000 1.003 210 R HN 0.319 nan 8.270 nan 0.000 0.459 211 V N 5.283 125.324 119.914 0.211 0.000 2.448 211 V HA 0.359 4.480 4.120 0.001 0.000 0.295 211 V C -0.361 175.862 176.094 0.214 0.000 1.025 211 V CA -0.604 61.827 62.300 0.217 0.000 0.859 211 V CB 1.418 33.421 31.823 0.301 0.000 0.988 211 V HN 0.972 nan 8.190 nan 0.000 0.431 212 E N 4.529 124.821 120.200 0.154 0.000 2.433 212 E HA 0.560 4.911 4.350 0.001 0.000 0.273 212 E C -2.942 173.717 176.600 0.098 0.000 0.950 212 E CA -2.520 53.965 56.400 0.141 0.000 0.796 212 E CB 1.937 31.709 29.700 0.119 0.000 1.330 212 E HN 0.296 nan 8.360 nan 0.000 0.455 213 P HA -0.085 nan 4.420 nan 0.000 0.238 213 P C -0.020 177.309 177.300 0.047 0.000 1.729 213 P CA 0.113 63.246 63.100 0.055 0.000 1.055 213 P CB -0.211 31.518 31.700 0.048 0.000 1.980 214 K N -0.184 120.246 120.400 0.050 0.000 2.470 214 K HA -0.346 3.975 4.320 0.001 0.000 0.104 214 K C 0.499 177.120 176.600 0.035 0.000 1.194 214 K CA 1.874 58.187 56.287 0.042 0.000 0.725 214 K CB -2.321 30.200 32.500 0.036 0.000 0.445 214 K HN 0.199 nan 8.250 nan 0.000 1.067 215 S N -0.959 114.757 115.700 0.028 0.000 3.549 215 S HA -0.236 4.235 4.470 0.001 0.000 0.366 215 S C 0.683 175.297 174.600 0.024 0.000 1.012 215 S CA 1.162 59.376 58.200 0.023 0.000 1.141 215 S CB -2.377 60.836 63.200 0.021 0.000 0.910 215 S HN 1.188 nan 8.310 nan 0.000 0.471 216 C N 0.000 119.315 119.300 0.026 0.000 2.653 216 C HA 0.000 4.461 4.460 0.001 0.000 0.325 216 C CA 0.000 59.033 59.018 0.025 0.000 1.963 216 C CB 0.000 27.752 27.740 0.020 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568