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 1u8p_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPXXXX XXGAAAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLX XQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VEPKSC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.325 176.300 0.042 0.000 0.893 1 R CA 0.000 56.116 56.100 0.027 0.000 0.921 1 R CB 0.000 30.316 30.300 0.027 0.000 0.687 2 I N 3.944 124.533 120.570 0.031 0.000 2.353 2 I HA 0.345 4.515 4.170 0.001 0.000 0.293 2 I C 0.294 176.460 176.117 0.082 0.000 0.992 2 I CA -0.356 60.982 61.300 0.064 0.000 1.268 2 I CB 1.888 39.849 38.000 -0.064 0.000 1.387 2 I HN 0.665 nan 8.210 nan 0.000 0.478 3 T N 4.268 118.899 114.554 0.128 0.000 2.909 3 T HA 0.795 5.146 4.350 0.001 0.000 0.299 3 T C -0.858 173.946 174.700 0.174 0.000 1.073 3 T CA -0.810 61.362 62.100 0.121 0.000 0.999 3 T CB 1.998 70.918 68.868 0.087 0.000 1.098 3 T HN 0.259 nan 8.240 nan 0.000 0.477 4 L N 1.116 122.435 121.223 0.160 0.000 2.371 4 L HA 0.854 5.194 4.340 0.001 0.000 0.262 4 L C -0.532 176.414 176.870 0.127 0.000 1.006 4 L CA -0.797 54.145 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 0.898 nan 8.230 nan 0.000 0.415 5 K N 0.926 121.392 120.400 0.111 0.000 2.553 5 K HA 0.576 4.896 4.320 0.001 0.000 0.250 5 K C -1.460 175.205 176.600 0.109 0.000 0.953 5 K CA -0.515 55.834 56.287 0.104 0.000 0.800 5 K CB 1.629 34.179 32.500 0.084 0.000 1.243 5 K HN 0.500 nan 8.250 nan 0.000 0.435 6 E N 1.147 121.429 120.200 0.137 0.000 2.301 6 E HA 0.398 4.749 4.350 0.001 0.000 0.275 6 E C -0.910 175.787 176.600 0.163 0.000 1.030 6 E CA -0.339 56.184 56.400 0.205 0.000 0.852 6 E CB 1.598 31.467 29.700 0.280 0.000 1.060 6 E HN 0.569 nan 8.360 nan 0.000 0.401 7 S N 0.478 116.278 115.700 0.166 0.000 2.564 7 S HA 0.944 5.414 4.470 0.001 0.000 0.274 7 S C -0.067 174.573 174.600 0.067 0.000 1.124 7 S CA -0.323 57.934 58.200 0.095 0.000 0.869 7 S CB 2.113 65.353 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 0.332 nan 4.420 nan 0.000 0.280 9 P C -2.002 175.294 177.300 -0.007 0.000 1.244 9 P CA -1.309 61.781 63.100 -0.017 0.000 0.784 9 P CB 1.679 33.364 31.700 -0.024 0.000 0.913 10 P HA 0.056 nan 4.420 nan 0.000 0.227 10 P C -0.014 177.319 177.300 0.056 0.000 1.161 10 P CA 0.766 63.885 63.100 0.032 0.000 0.788 10 P CB 0.461 32.177 31.700 0.027 0.000 0.822 11 L N -0.420 120.840 121.223 0.061 0.000 2.386 11 L HA 0.440 4.781 4.340 0.001 0.000 0.271 11 L C -0.351 176.561 176.870 0.069 0.000 0.993 11 L CA -0.768 54.136 54.840 0.107 0.000 0.819 11 L CB 2.438 44.593 42.059 0.161 0.000 1.294 11 L HN -0.330 nan 8.230 nan 0.000 0.414 12 V N 2.314 122.267 119.914 0.066 0.000 2.971 12 V HA 0.502 4.622 4.120 0.001 0.000 0.309 12 V C -0.532 175.572 176.094 0.017 0.000 1.130 12 V CA -1.175 61.138 62.300 0.021 0.000 0.964 12 V CB 2.595 34.406 31.823 -0.020 0.000 1.029 12 V HN 0.598 nan 8.190 nan 0.000 0.427 13 K N 3.221 123.619 120.400 -0.005 0.000 2.118 13 K HA 0.507 4.828 4.320 0.001 0.000 0.267 13 K C -2.687 173.895 176.600 -0.031 0.000 0.991 13 K CA -1.700 54.573 56.287 -0.024 0.000 0.916 13 K CB 1.134 33.616 32.500 -0.030 0.000 1.041 13 K HN 0.340 nan 8.250 nan 0.000 0.455 14 P HA -0.150 nan 4.420 nan 0.000 0.266 14 P C 0.249 177.528 177.300 -0.035 0.000 1.193 14 P CA 0.986 64.065 63.100 -0.036 0.000 0.770 14 P CB 0.389 32.063 31.700 -0.043 0.000 0.836 15 T N -1.980 112.554 114.554 -0.033 0.000 9.266 15 T HA -0.284 4.067 4.350 0.001 0.000 0.342 15 T C 0.437 175.116 174.700 -0.036 0.000 1.919 15 T CA 1.119 63.200 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 1.321 121.099 119.800 -0.037 0.000 2.500 16 Q HA 0.533 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 0.142 55.920 55.803 -0.041 0.000 0.996 16 Q CB 0.509 29.224 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 0.433 4.784 4.350 0.001 0.000 0.282 17 T C -0.975 173.668 174.700 -0.094 0.000 0.980 17 T CA -0.557 61.498 62.100 -0.076 0.000 1.012 17 T CB 0.539 69.366 68.868 -0.068 0.000 0.936 17 T HN 0.263 nan 8.240 nan 0.000 0.457 18 L N 3.786 124.930 121.223 -0.131 0.000 2.305 18 L HA 0.615 4.956 4.340 0.001 0.000 0.284 18 L C -0.406 176.338 176.870 -0.210 0.000 1.013 18 L CA 0.083 54.817 54.840 -0.178 0.000 0.819 18 L CB 1.474 43.389 42.059 -0.241 0.000 1.227 18 L HN 0.548 nan 8.230 nan 0.000 0.417 19 T N 6.620 121.063 114.554 -0.184 0.000 2.786 19 T HA 0.590 4.940 4.350 0.001 0.000 0.283 19 T C -0.452 174.130 174.700 -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 2.909 123.965 121.223 -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 -0.824 53.868 54.840 -0.245 0.000 0.817 20 L CB 2.098 43.789 42.059 -0.613 0.000 1.272 20 L HN 0.542 nan 8.230 nan 0.000 0.421 21 T N 0.904 115.557 114.554 0.165 0.000 2.807 21 T HA 0.256 4.607 4.350 0.001 0.000 0.279 21 T C -0.847 174.086 174.700 0.388 0.000 0.993 21 T CA -0.350 61.907 62.100 0.261 0.000 0.970 21 T CB 1.568 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 3.975 122.809 118.600 0.389 0.000 2.281 22 c HA 0.697 5.268 4.570 0.001 0.000 0.323 22 c C 0.092 174.279 174.090 0.161 0.000 1.270 22 c CA -0.397 56.051 56.329 0.198 0.000 1.559 22 c CB -1.141 41.360 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 -0.385 119.495 119.950 -0.115 0.000 2.640 24 F HA 0.934 5.461 4.527 0.001 0.000 0.324 24 F C -0.193 175.459 175.800 -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 -1.392 114.344 115.700 0.061 0.000 2.607 25 S HA 0.719 5.189 4.470 0.001 0.000 0.273 25 S C 0.021 174.647 174.600 0.044 0.000 1.148 25 S CA -0.420 57.765 58.200 -0.024 0.000 0.833 25 S CB 1.129 64.313 63.200 -0.025 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 0.474 45.638 45.100 0.108 0.000 0.635 26 G HN 2.005 nan 8.290 nan 0.000 0.520 27 F N -1.036 118.968 119.950 0.090 0.000 2.741 27 F HA 0.855 5.382 4.527 0.001 0.000 0.313 27 F C -0.574 175.348 175.800 0.203 0.000 1.153 27 F CA -0.851 57.194 58.000 0.076 0.000 0.931 27 F CB 1.191 40.172 39.000 -0.033 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 -0.441 174.377 174.600 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 4.237 125.667 121.223 0.344 0.000 2.660 29 L HA 0.276 4.617 4.340 0.001 0.000 0.238 29 L C 1.651 178.636 176.870 0.191 0.000 1.161 29 L CA 0.902 55.910 54.840 0.281 0.000 0.937 29 L CB -0.792 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 -3.930 111.878 115.700 0.181 0.000 2.559 30 S HA 0.194 4.665 4.470 0.001 0.000 0.226 30 S C 0.429 175.122 174.600 0.154 0.000 1.000 30 S CA -0.656 57.629 58.200 0.142 0.000 0.948 30 S CB 0.113 63.384 63.200 0.118 0.000 0.870 30 S HN 0.226 nan 8.310 nan 0.000 0.497 31 D N 2.107 122.615 120.400 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 -0.409 53.702 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 1.175 121.164 119.950 0.066 0.000 2.602 32 F HA 0.225 4.753 4.527 0.001 0.000 0.385 32 F C 1.640 177.462 175.800 0.036 0.000 1.063 32 F CA 0.668 58.695 58.000 0.045 0.000 1.233 32 F CB -0.007 39.011 39.000 0.030 0.000 1.067 32 F HN 0.557 nan 8.300 nan 0.000 0.564 33 G N 3.977 112.225 108.800 -0.921 0.000 2.200 33 G HA2 -0.277 3.684 3.960 0.001 0.000 0.268 33 G HA3 -0.277 3.684 3.960 0.001 0.000 0.268 33 G C 0.296 175.042 174.900 -0.257 0.000 0.986 33 G CA 0.358 45.036 45.100 -0.703 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 0.665 4.786 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 0.896 63.074 62.300 -0.203 0.000 1.126 34 V CB 1.365 33.105 31.823 -0.138 0.000 1.085 34 V HN 1.359 nan 8.190 nan 0.000 0.480 35 G N -0.014 108.514 108.800 -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 -2.481 172.126 174.900 -0.489 0.000 1.427 35 G CA -0.757 44.121 45.100 -0.370 0.000 0.792 35 G HN 0.546 nan 8.290 nan 0.000 0.498 36 W N -0.435 120.666 121.300 -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 3.499 124.200 120.570 0.219 0.000 2.769 37 I HA 0.512 4.683 4.170 0.001 0.000 0.298 37 I C -0.208 176.107 176.117 0.330 0.000 1.128 37 I CA -1.122 60.321 61.300 0.239 0.000 1.031 37 I CB 1.942 40.129 38.000 0.312 0.000 1.235 37 I HN 0.370 nan 8.210 nan 0.000 0.423 38 R N 4.016 124.611 120.500 0.158 0.000 2.888 38 R HA 0.772 5.113 4.340 0.001 0.000 0.266 38 R C -1.384 174.942 176.300 0.043 0.000 1.020 38 R CA -0.811 55.217 56.100 -0.119 0.000 0.963 38 R CB 2.047 31.972 30.300 -0.625 0.000 1.197 38 R HN 0.681 nan 8.270 nan 0.000 0.481 39 Q N 1.834 121.607 119.800 -0.045 0.000 2.483 39 Q HA 0.377 4.717 4.340 0.001 0.000 0.245 39 Q C -2.607 173.393 176.000 -0.000 0.000 0.902 39 Q CA -1.944 53.907 55.803 0.079 0.000 0.767 39 Q CB 2.334 31.244 28.738 0.288 0.000 1.341 39 Q HN 0.439 nan 8.270 nan 0.000 0.453 40 P HA 0.113 nan 4.420 nan 0.000 0.269 40 P C -2.566 174.761 177.300 0.045 0.000 1.209 40 P CA -0.978 62.130 63.100 0.014 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 0.986 178.326 177.300 0.066 0.000 1.182 41 P CA 1.182 64.324 63.100 0.070 0.000 0.761 41 P CB -0.076 31.676 31.700 0.088 0.000 0.795 42 G N 2.183 111.022 108.800 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 0.358 45.492 45.100 0.058 0.000 0.644 42 G HN 0.583 nan 8.290 nan 0.000 0.537 43 K N 0.150 120.583 120.400 0.055 0.000 2.416 43 K HA 0.772 5.093 4.320 0.001 0.000 0.244 43 K C 0.797 177.432 176.600 0.059 0.000 1.044 43 K CA -0.184 56.134 56.287 0.052 0.000 0.972 43 K CB 1.139 33.668 32.500 0.049 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 0.058 0.000 2.296 44 A HA 0.359 4.680 4.320 0.001 0.000 0.264 44 A C 0.002 177.641 177.584 0.092 0.000 1.097 44 A CA -0.465 51.610 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 0.340 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 0.177 55.117 54.840 0.166 0.000 0.819 45 L CB 0.607 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 2.221 122.540 120.200 0.198 0.000 2.241 46 E HA 0.131 4.482 4.350 0.001 0.000 0.263 46 E C -1.577 175.182 176.600 0.265 0.000 0.882 46 E CA -0.796 55.725 56.400 0.201 0.000 0.769 46 E CB 1.180 30.958 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 4.852 4.660 0.001 0.000 0.326 47 W C -0.271 176.320 176.519 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 4.305 125.199 121.223 -0.548 0.000 2.515 48 L HA 0.570 4.911 4.340 0.001 0.000 0.202 48 L C 0.810 177.183 176.870 -0.830 0.000 1.056 48 L CA 0.322 54.901 54.840 -0.434 0.000 0.847 48 L CB -0.551 41.428 42.059 -0.132 0.000 1.131 48 L HN 0.512 nan 8.230 nan 0.000 0.484 49 A N -0.258 121.784 122.820 -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 -0.978 0.000 0.643 49 A CB 1.472 20.262 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 -1.933 174.000 176.117 -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 -0.102 0.000 1.281 50 I HN 0.889 nan 8.210 nan 0.000 0.440 51 I N 5.212 125.553 120.570 -0.383 0.000 2.619 51 I HA 0.493 4.664 4.170 0.001 0.000 0.292 51 I C -1.628 174.229 176.117 -0.434 0.000 1.100 51 I CA -0.399 60.734 61.300 -0.279 0.000 1.043 51 I CB 1.802 39.745 38.000 -0.095 0.000 1.239 51 I HN 0.550 nan 8.210 nan 0.000 0.420 52 Y N 3.549 123.810 120.300 -0.065 0.000 2.534 52 Y HA 0.260 4.811 4.550 0.001 0.000 0.329 52 Y C 1.599 177.469 175.900 -0.049 0.000 1.154 52 Y CA -0.111 57.936 58.100 -0.089 0.000 1.192 52 Y CB 1.673 40.066 38.460 -0.112 0.000 1.275 52 Y HN 0.618 nan 8.280 nan 0.000 0.491 53 S N -0.621 115.147 115.700 0.114 0.000 2.419 53 S HA -0.206 4.265 4.470 0.001 0.000 0.233 53 S C 1.020 175.671 174.600 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 62.729 63.200 0.076 0.000 0.786 53 S HN 0.825 nan 8.310 nan 0.000 0.492 54 D N 0.317 120.759 120.400 0.071 0.000 2.336 54 D HA 0.066 4.706 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 0.632 54.664 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 0.409 nan 8.370 nan 0.000 0.525 55 D N -0.766 119.691 120.400 0.094 0.000 3.090 55 D HA -0.211 4.429 4.640 0.001 0.000 0.215 55 D C -0.859 175.498 176.300 0.096 0.000 1.140 55 D CA 0.993 55.048 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 0.485 120.961 120.400 0.126 0.000 2.382 56 D HA 0.396 5.037 4.640 0.001 0.000 0.245 56 D C -0.258 176.146 176.300 0.173 0.000 1.120 56 D CA 0.363 54.434 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 0.212 nan 8.370 nan 0.000 0.433 57 K N 2.561 123.009 120.400 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 1.987 34.399 32.500 -0.147 0.000 1.227 57 K HN 0.258 nan 8.250 nan 0.000 0.430 58 R N 1.819 122.168 120.500 -0.251 0.000 2.698 58 R HA 0.438 4.779 4.340 0.001 0.000 0.275 58 R C -1.395 174.772 176.300 -0.222 0.000 1.001 58 R CA -0.847 55.222 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 -0.833 119.603 120.300 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 0.284 0.000 1.002 59 Y CA -0.852 57.321 58.100 0.121 0.000 1.039 59 Y CB 2.045 40.537 38.460 0.054 0.000 1.271 59 Y HN 0.569 nan 8.280 nan 0.000 0.467 60 S N 2.705 118.637 115.700 0.387 0.000 2.546 60 S HA 0.048 4.519 4.470 0.001 0.000 0.290 60 S C -1.885 172.878 174.600 0.273 0.000 1.290 60 S CA -0.783 57.662 58.200 0.409 0.000 1.069 60 S CB 0.622 63.979 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 1.677 179.039 177.300 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 31.759 31.700 0.123 0.000 0.787 62 S N -1.205 114.559 115.700 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 1.567 122.828 121.223 0.064 0.000 2.966 63 L HA 0.316 4.657 4.340 0.001 0.000 0.262 63 L C 1.774 178.630 176.870 -0.025 0.000 1.165 63 L CA 0.229 55.084 54.840 0.026 0.000 0.978 63 L CB -1.684 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 -0.296 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 2.785 55.769 53.050 -0.110 0.000 0.870 64 N CB 0.344 38.817 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 62.942 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 -0.024 120.402 120.500 -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 -0.089 55.945 56.100 -0.110 0.000 1.056 66 R CB 0.260 30.518 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 4.803 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 -0.554 54.166 54.840 -0.200 0.000 0.811 67 L CB 2.178 44.193 42.059 -0.074 0.000 1.249 67 L HN -0.121 nan 8.230 nan 0.000 0.431 68 T N 3.500 118.015 114.554 -0.066 0.000 2.879 68 T HA 0.538 4.889 4.350 0.001 0.000 0.290 68 T C -0.732 174.081 174.700 0.189 0.000 0.993 68 T CA -0.315 61.823 62.100 0.064 0.000 0.975 68 T CB 1.982 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 0.334 0.000 2.530 69 I HA 0.776 4.947 4.170 0.001 0.000 0.297 69 I C -0.576 175.618 176.117 0.127 0.000 1.011 69 I CA -0.163 61.232 61.300 0.159 0.000 1.107 69 I CB 1.962 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 -1.632 173.136 174.700 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 0.102 0.000 2.395 71 K HA 0.649 4.970 4.320 0.001 0.000 0.247 71 K C -1.472 175.184 176.600 0.093 0.000 0.973 71 K CA -0.948 55.412 56.287 0.121 0.000 0.828 71 K CB 2.063 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 2.118 122.570 120.400 0.086 0.000 2.408 72 D HA 0.139 4.779 4.640 0.001 0.000 0.261 72 D C 0.027 176.344 176.300 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 42.313 40.800 0.012 0.000 1.097 72 D HN 0.632 nan 8.370 nan 0.000 0.522 73 T N 0.704 115.293 114.554 0.057 0.000 2.720 73 T HA -0.133 4.217 4.350 0.001 0.000 0.268 73 T C 1.817 176.522 174.700 0.010 0.000 1.037 73 T CA 1.272 63.413 62.100 0.069 0.000 1.144 73 T CB 0.138 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 4.517 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 -0.057 63.134 63.200 -0.015 0.000 0.774 74 S HN 0.498 nan 8.310 nan 0.000 0.510 75 K N 0.872 121.214 120.400 -0.097 0.000 2.374 75 K HA 0.217 4.538 4.320 0.001 0.000 0.196 75 K C -0.427 175.994 176.600 -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 2.404 120.873 118.700 -0.385 0.000 2.714 76 N HA -0.209 4.532 4.740 0.001 0.000 0.253 76 N C -1.223 173.563 175.510 -1.207 0.000 1.024 76 N CA 0.508 52.970 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 0.309 nan 8.380 nan 0.000 0.542 77 Q N -0.502 119.026 119.800 -0.453 0.000 2.421 77 Q HA 0.750 5.091 4.340 0.001 0.000 0.280 77 Q C -1.117 174.983 176.000 0.168 0.000 1.085 77 Q CA -0.910 54.810 55.803 -0.138 0.000 0.807 77 Q CB 3.009 31.700 28.738 -0.079 0.000 1.405 77 Q HN 0.020 nan 8.270 nan 0.000 0.419 78 V N 1.580 121.658 119.914 0.273 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 0.360 0.000 1.052 78 V CA -0.683 61.800 62.300 0.305 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 5.613 125.691 119.914 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 61.727 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 5.799 126.924 121.223 -0.163 0.000 2.349 80 L HA 0.763 5.104 4.340 0.001 0.000 0.278 80 L C -0.699 175.959 176.870 -0.353 0.000 0.996 80 L CA 0.014 54.612 54.840 -0.402 0.000 0.825 80 L CB 1.823 43.174 42.059 -1.179 0.000 1.243 80 L HN 0.451 nan 8.230 nan 0.000 0.412 81 V N 5.361 125.148 119.914 -0.210 0.000 2.667 81 V HA 0.926 5.047 4.120 0.001 0.000 0.308 81 V C -0.472 175.515 176.094 -0.177 0.000 1.048 81 V CA -0.185 62.007 62.300 -0.180 0.000 0.928 81 V CB 1.891 33.650 31.823 -0.106 0.000 1.004 81 V HN 0.791 nan 8.190 nan 0.000 0.444 82 V N 0.812 120.702 119.914 -0.041 0.000 3.216 82 V HA 0.872 4.993 4.120 0.001 0.000 0.273 82 V C -0.791 175.292 176.094 -0.019 0.000 1.664 82 V CA -0.111 62.172 62.300 -0.028 0.000 1.021 82 V CB 1.438 33.240 31.823 -0.035 0.000 1.250 82 V HN 1.292 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 -2.394 172.208 174.600 0.003 0.000 1.149 83 S CA -1.085 57.111 58.200 -0.008 0.000 0.850 83 S CB 1.923 65.119 63.200 -0.008 0.000 1.151 83 S HN 0.619 nan 8.310 nan 0.000 0.491 84 P HA -0.117 nan 4.420 nan 0.000 0.216 84 P C 1.667 178.978 177.300 0.019 0.000 1.150 84 P CA 1.758 64.856 63.100 -0.004 0.000 0.843 84 P CB -0.393 31.290 31.700 -0.029 0.000 0.787 85 V N -3.285 116.641 119.914 0.019 0.000 3.026 85 V HA -0.138 3.983 4.120 0.001 0.000 0.265 85 V C 1.253 177.379 176.094 0.054 0.000 1.121 85 V CA 1.811 64.130 62.300 0.031 0.000 1.142 85 V CB -1.392 30.447 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 0.071 0.000 2.349 86 D HA 0.035 4.676 4.640 0.001 0.000 0.224 86 D C 1.310 177.721 176.300 0.184 0.000 1.029 86 D CA 1.050 55.129 54.000 0.132 0.000 0.879 86 D CB 0.166 41.040 40.800 0.123 0.000 0.906 86 D HN 0.699 nan 8.370 nan 0.000 0.528 87 T N -0.515 114.113 114.554 0.125 0.000 2.834 87 T HA 0.485 4.836 4.350 0.001 0.000 0.298 87 T C -0.101 174.670 174.700 0.118 0.000 0.966 87 T CA -0.358 61.831 62.100 0.149 0.000 1.141 87 T CB 1.160 70.100 68.868 0.120 0.000 0.905 87 T HN 0.086 nan 8.240 nan 0.000 0.535 88 A N 3.357 126.260 122.820 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 -0.039 0.000 1.055 88 A CA -1.030 50.986 52.037 -0.036 0.000 0.651 88 A CB 0.750 19.568 19.000 -0.303 0.000 1.296 88 A HN 0.783 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 -1.286 173.128 174.700 -0.476 0.000 0.954 89 T CA 0.619 62.573 62.100 -0.243 0.000 1.045 89 T CB -0.135 68.535 68.868 -0.331 0.000 0.917 89 T HN 0.318 nan 8.240 nan 0.000 0.484 90 Y N 2.857 123.001 120.300 -0.260 0.000 2.331 90 Y HA 0.539 5.090 4.550 0.001 0.000 0.338 90 Y C -0.287 175.589 175.900 -0.040 0.000 0.992 90 Y CA -1.124 56.953 58.100 -0.039 0.000 1.121 90 Y CB 0.718 39.230 38.460 0.088 0.000 1.184 90 Y HN 0.538 nan 8.280 nan 0.000 0.469 91 F N 2.332 122.523 119.950 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 -1.182 56.969 58.000 0.252 0.000 0.945 91 F CB 1.123 40.346 39.000 0.371 0.000 1.156 91 F HN 0.489 nan 8.300 nan 0.000 0.463 92 c N 0.977 119.425 118.600 -0.253 0.000 2.399 92 c HA 1.021 5.591 4.570 0.001 0.000 0.348 92 c C -0.235 173.533 174.090 -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 0.572 123.002 122.820 -0.650 0.000 2.594 93 A HA 0.664 4.985 4.320 0.001 0.000 0.295 93 A C -1.132 176.153 177.584 -0.499 0.000 1.071 93 A CA -0.344 51.293 52.037 -0.667 0.000 0.685 93 A CB 0.850 19.016 19.000 -1.391 0.000 1.285 93 A HN 1.173 nan 8.150 nan 0.000 0.405 94 H N 1.521 120.288 119.070 -0.505 0.000 2.525 94 H HA 0.557 5.114 4.556 0.001 0.000 0.339 94 H C -0.478 174.579 175.328 -0.450 0.000 1.109 94 H CA -0.019 55.694 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 4.647 124.535 120.500 -1.020 0.000 2.476 95 R HA 0.269 4.610 4.340 0.001 0.000 0.305 95 R C -0.587 175.166 176.300 -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 1.157 121.350 120.500 -0.512 0.000 2.694 96 R HA 0.212 4.553 4.340 0.001 0.000 0.268 96 R C 0.298 176.476 176.300 -0.204 0.000 1.061 96 R CA 0.714 56.650 56.100 -0.273 0.000 1.133 96 R CB 0.885 31.153 30.300 -0.053 0.000 1.020 96 R HN 0.777 nan 8.270 nan 0.000 0.475 97 G N 2.219 110.938 108.800 -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 0.700 178.090 177.300 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 1.695 116.304 114.554 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 62.782 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 0.199 nan 8.240 nan 0.000 0.555 100 M N 2.824 122.469 119.600 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 0.164 0.000 1.267 100 M CA -0.945 54.337 55.300 -0.031 0.000 1.125 100 M CB 0.854 33.333 32.600 -0.202 0.000 1.527 100 M HN 0.146 nan 8.290 nan 0.000 0.447 101 D N 2.250 122.705 120.400 0.091 0.000 2.249 101 D HA 0.018 4.659 4.640 0.001 0.000 0.205 101 D C 0.140 176.569 176.300 0.215 0.000 0.962 101 D CA 0.597 54.693 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 0.089 120.116 119.914 0.187 0.000 2.686 102 V HA 0.409 4.530 4.120 0.001 0.000 0.306 102 V C -1.306 174.901 176.094 0.187 0.000 1.065 102 V CA -1.064 61.359 62.300 0.205 0.000 0.894 102 V CB 1.802 33.655 31.823 0.050 0.000 1.004 102 V HN 0.017 nan 8.190 nan 0.000 0.424 103 W N 1.524 122.807 121.300 -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 56.796 57.345 -0.026 0.000 1.206 103 W CB 1.694 31.090 29.460 -0.106 0.000 1.413 103 W HN 0.794 nan 8.180 nan 0.000 0.542 104 G N 0.278 109.259 108.800 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 -0.285 119.685 119.800 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 28.613 28.738 0.178 0.000 0.912 105 Q HN 1.539 nan 8.270 nan 0.000 0.436 106 G N 1.040 110.028 108.800 0.314 0.000 2.784 106 G HA2 -0.083 3.878 3.960 0.001 0.000 0.686 106 G HA3 -0.083 3.878 3.960 0.001 0.000 0.686 106 G C -1.394 173.492 174.900 -0.024 0.000 1.156 106 G CA -0.324 44.756 45.100 -0.032 0.000 0.757 106 G HN 0.404 nan 8.290 nan 0.000 0.642 107 I N 1.373 121.924 120.570 -0.030 0.000 2.436 107 I HA 0.614 4.784 4.170 0.001 0.000 0.289 107 I C 0.351 176.497 176.117 0.048 0.000 1.010 107 I CA -0.765 60.563 61.300 0.046 0.000 1.098 107 I CB 1.731 39.795 38.000 0.107 0.000 1.266 107 I HN 0.602 nan 8.210 nan 0.000 0.434 108 T N 6.768 121.345 114.554 0.039 0.000 2.761 108 T HA 0.359 4.710 4.350 0.001 0.000 0.296 108 T C -0.303 174.456 174.700 0.097 0.000 0.934 108 T CA -0.251 61.886 62.100 0.061 0.000 1.091 108 T CB 0.839 69.732 68.868 0.041 0.000 0.896 108 T HN 0.301 nan 8.240 nan 0.000 0.515 109 V N 4.142 124.151 119.914 0.158 0.000 2.487 109 V HA 0.454 4.575 4.120 0.001 0.000 0.298 109 V C 0.214 176.402 176.094 0.157 0.000 1.028 109 V CA -0.838 61.541 62.300 0.132 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 6.100 120.740 114.554 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 62.046 62.100 0.183 0.000 0.966 110 T CB 1.000 70.024 68.868 0.260 0.000 0.933 110 T HN 0.405 nan 8.240 nan 0.000 0.442 111 I N 3.056 123.696 120.570 0.118 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 0.024 0.000 1.012 111 I CA -0.342 60.996 61.300 0.063 0.000 1.195 111 I CB 1.198 39.220 38.000 0.037 0.000 1.350 111 I HN 0.533 nan 8.210 nan 0.000 0.464 112 S N 2.992 118.689 115.700 -0.005 0.000 2.537 112 S HA 0.268 4.739 4.470 0.001 0.000 0.271 112 S C 0.512 174.998 174.600 -0.189 0.000 1.148 112 S CA -0.465 57.647 58.200 -0.147 0.000 0.868 112 S CB 1.728 64.754 63.200 -0.290 0.000 1.115 112 S HN 0.640 nan 8.310 nan 0.000 0.461 113 S N 1.819 117.393 115.700 -0.211 0.000 2.593 113 S HA 0.162 4.632 4.470 0.001 0.000 0.217 113 S C 0.750 175.205 174.600 -0.242 0.000 0.966 113 S CA -0.031 58.067 58.200 -0.171 0.000 0.914 113 S CB -0.378 62.747 63.200 -0.125 0.000 0.776 113 S HN 0.680 nan 8.310 nan 0.000 0.523 114 T N 3.434 117.692 114.554 -0.493 0.000 2.940 114 T HA 0.259 4.609 4.350 0.001 0.000 0.309 114 T C 0.283 174.778 174.700 -0.342 0.000 1.056 114 T CA 0.215 61.992 62.100 -0.539 0.000 1.137 114 T CB 0.769 69.076 68.868 -0.935 0.000 0.976 114 T HN 0.308 nan 8.240 nan 0.000 0.547 115 S N 1.724 117.344 115.700 -0.133 0.000 2.672 115 S HA 0.319 4.790 4.470 0.001 0.000 0.276 115 S C 0.535 175.258 174.600 0.204 0.000 1.207 115 S CA -0.834 57.394 58.200 0.046 0.000 1.002 115 S CB 0.858 64.082 63.200 0.039 0.000 0.998 115 S HN 0.755 nan 8.310 nan 0.000 0.542 116 T N 2.923 117.644 114.554 0.280 0.000 2.923 116 T HA 0.118 4.468 4.350 0.001 0.000 0.304 116 T C 0.037 174.903 174.700 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 1.416 122.025 120.400 0.348 0.000 2.561 117 K HA 0.493 4.814 4.320 0.001 0.000 0.254 117 K C -0.123 176.601 176.600 0.207 0.000 0.942 117 K CA -0.713 55.717 56.287 0.237 0.000 0.818 117 K CB 1.413 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 3.608 112.503 108.800 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 -2.359 172.544 174.900 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 0.214 nan 4.420 nan 0.000 0.274 119 P C -0.368 176.878 177.300 -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 -0.103 0.000 0.977 120 S N 0.379 115.995 115.700 -0.140 0.000 2.508 120 S HA 0.394 4.864 4.470 0.001 0.000 0.284 120 S C -0.123 174.112 174.600 -0.609 0.000 1.192 120 S CA -0.596 57.381 58.200 -0.371 0.000 1.070 120 S CB 0.784 63.765 63.200 -0.366 0.000 1.004 120 S HN 0.212 nan 8.310 nan 0.000 0.493 121 V N 4.402 123.917 119.914 -0.664 0.000 2.384 121 V HA 0.543 4.663 4.120 0.001 0.000 0.287 121 V C -0.945 174.799 176.094 -0.584 0.000 1.020 121 V CA -0.514 61.485 62.300 -0.500 0.000 0.850 121 V CB 0.532 32.206 31.823 -0.248 0.000 0.987 121 V HN 0.778 nan 8.190 nan 0.000 0.436 122 F N 5.604 125.580 119.950 0.045 0.000 2.561 122 F HA 0.662 5.189 4.527 0.001 0.000 0.321 122 F C -2.175 173.664 175.800 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 41.297 39.000 0.047 0.000 1.215 122 F HN 0.286 nan 8.300 nan 0.000 0.471 123 P HA 0.286 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 1.614 33.410 31.700 0.160 0.000 0.955 124 L N 2.077 123.404 121.223 0.174 0.000 2.345 124 L HA 0.633 4.974 4.340 0.001 0.000 0.274 124 L C 0.124 177.055 176.870 0.100 0.000 0.999 124 L CA -0.582 54.336 54.840 0.130 0.000 0.849 124 L CB 1.442 43.585 42.059 0.141 0.000 1.220 124 L HN 0.406 nan 8.230 nan 0.000 0.422 125 A N 4.923 127.786 122.820 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 0.051 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 1.217 124.032 122.820 -0.009 0.000 3.135 134 A HA 0.789 5.110 4.320 0.001 0.000 0.253 134 A C 0.868 178.442 177.584 -0.017 0.000 1.638 134 A CA 0.817 52.847 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 1.354 nan 8.150 nan 0.000 0.648 135 A N 0.382 123.188 122.820 -0.023 0.000 2.302 135 A HA 0.785 5.105 4.320 0.001 0.000 0.285 135 A C 0.467 178.024 177.584 -0.046 0.000 1.105 135 A CA 0.202 52.217 52.037 -0.037 0.000 0.816 135 A CB 0.627 19.604 19.000 -0.038 0.000 1.067 135 A HN 1.507 nan 8.150 nan 0.000 0.489 136 A N 0.173 122.950 122.820 -0.072 0.000 2.356 136 A HA 0.863 5.183 4.320 0.001 0.000 0.323 136 A C -0.076 177.432 177.584 -0.126 0.000 1.119 136 A CA -0.028 51.960 52.037 -0.082 0.000 0.790 136 A CB 1.337 20.287 19.000 -0.083 0.000 1.273 136 A HN 2.278 nan 8.150 nan 0.000 0.452 137 A N 1.019 123.772 122.820 -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 51.502 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 1.898 nan 8.150 nan 0.000 0.425 138 L N -0.892 120.213 121.223 -0.197 0.000 2.630 138 L HA 1.069 5.410 4.340 0.001 0.000 0.258 138 L C -0.103 176.711 176.870 -0.093 0.000 1.072 138 L CA -0.519 54.251 54.840 -0.116 0.000 0.885 138 L CB 1.500 43.482 42.059 -0.128 0.000 1.502 138 L HN 1.359 nan 8.230 nan 0.000 0.406 139 G N -0.861 108.016 108.800 0.128 0.000 2.428 139 G HA2 0.541 4.502 3.960 0.001 0.000 0.305 139 G HA3 0.541 4.502 3.960 0.001 0.000 0.305 139 G C -2.088 173.104 174.900 0.487 0.000 1.260 139 G CA -0.333 44.990 45.100 0.373 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 5.301 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 55.936 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 3.952 125.290 121.223 0.191 0.000 2.294 141 L HA 0.667 5.008 4.340 0.001 0.000 0.283 141 L C -0.644 176.314 176.870 0.146 0.000 1.015 141 L CA 0.120 55.080 54.840 0.201 0.000 0.831 141 L CB 1.087 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 0.073 0.000 1.077 142 V HN 0.713 nan 8.190 nan 0.000 0.480 143 K N 3.011 123.503 120.400 0.152 0.000 2.164 143 K HA 0.397 4.718 4.320 0.001 0.000 0.258 143 K C -0.539 176.167 176.600 0.177 0.000 0.951 143 K CA -0.531 55.876 56.287 0.199 0.000 0.844 143 K CB 0.856 33.523 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 -1.224 175.147 176.300 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 -0.960 175.066 175.900 0.210 0.000 1.029 145 Y CA -1.679 56.396 58.100 -0.042 0.000 1.080 145 Y CB 1.684 39.934 38.460 -0.350 0.000 1.284 145 Y HN -0.034 nan 8.280 nan 0.000 0.485 146 F N 2.886 122.981 119.950 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 -1.857 56.355 58.000 0.352 0.000 0.996 146 F CB 2.423 41.533 39.000 0.182 0.000 1.286 146 F HN 0.452 nan 8.300 nan 0.000 0.441 147 P HA 0.254 nan 4.420 nan 0.000 0.321 147 P C -0.992 176.264 177.300 -0.073 0.000 1.304 147 P CA -0.258 62.349 63.100 -0.823 0.000 0.759 147 P CB 1.192 32.338 31.700 -0.923 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 -1.708 174.835 176.600 -0.095 0.000 1.108 148 E CA -0.850 55.417 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 0.392 nan 4.420 nan 0.000 0.293 149 P C -1.123 176.166 177.300 -0.019 0.000 1.305 149 P CA -0.609 62.467 63.100 -0.040 0.000 0.874 149 P CB 1.669 33.333 31.700 -0.060 0.000 1.288 150 V N -0.460 119.396 119.914 -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 61.746 62.300 -0.181 0.000 0.971 150 V CB 2.156 33.656 31.823 -0.538 0.000 1.028 150 V HN 0.908 nan 8.190 nan 0.000 0.430 151 T N 2.579 117.068 114.554 -0.107 0.000 2.856 151 T HA 0.834 5.185 4.350 0.001 0.000 0.283 151 T C -0.951 173.693 174.700 -0.093 0.000 1.008 151 T CA -0.679 61.375 62.100 -0.077 0.000 0.997 151 T CB 1.570 70.398 68.868 -0.066 0.000 0.992 151 T HN 0.644 nan 8.240 nan 0.000 0.454 152 V N 2.632 122.504 119.914 -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 -1.797 172.621 174.600 -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 65.113 63.200 -0.040 0.000 1.136 153 S HN 0.501 nan 8.310 nan 0.000 0.484 154 W N 0.756 122.067 121.300 0.018 0.000 2.666 154 W HA 0.552 5.213 4.660 0.001 0.000 0.334 154 W C -0.271 176.265 176.519 0.029 0.000 1.051 154 W CA -0.229 57.140 57.345 0.041 0.000 1.224 154 W CB 0.746 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 1.909 120.721 118.700 0.187 0.000 2.686 155 N HA -0.240 4.501 4.740 0.001 0.000 0.261 155 N C 0.248 175.785 175.510 0.045 0.000 1.001 155 N CA 1.577 54.685 53.050 0.097 0.000 0.764 155 N CB -1.618 36.933 38.487 0.106 0.000 0.898 155 N HN 0.566 nan 8.380 nan 0.000 0.544 156 S N -2.710 112.992 115.700 0.003 0.000 3.402 156 S HA -0.187 4.284 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 2.028 60.221 58.200 -0.012 0.000 0.951 156 S CB -1.498 61.695 63.200 -0.013 0.000 0.975 156 S HN 1.657 nan 8.310 nan 0.000 0.574 157 G N -0.725 108.094 108.800 0.032 0.000 2.201 157 G HA2 -0.031 3.929 3.960 0.001 0.000 0.212 157 G HA3 -0.031 3.929 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 1.600 nan 8.290 nan 0.000 0.508 158 A N -0.481 122.373 122.820 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 19.142 19.000 0.033 0.000 0.814 158 A HN 0.839 nan 8.150 nan 0.000 0.464 159 L N 1.245 122.541 121.223 0.122 0.000 2.265 159 L HA 0.331 4.672 4.340 0.001 0.000 0.289 159 L C 0.928 177.873 176.870 0.125 0.000 1.033 159 L CA 0.368 55.291 54.840 0.139 0.000 0.814 159 L CB 1.635 43.840 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 0.052 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 0.279 62.392 62.100 0.021 0.000 0.959 160 T CB 0.114 68.994 68.868 0.020 0.000 1.205 160 T HN 0.528 nan 8.240 nan 0.000 0.496 161 S N 1.198 116.872 115.700 -0.043 0.000 2.531 161 S HA 0.494 4.965 4.470 0.001 0.000 0.279 161 S C 1.533 176.047 174.600 -0.143 0.000 1.305 161 S CA 0.311 58.464 58.200 -0.079 0.000 1.058 161 S CB 0.235 63.406 63.200 -0.048 0.000 0.899 161 S HN 1.657 nan 8.310 nan 0.000 0.493 162 G N 1.525 110.196 108.800 -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 -0.007 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 0.724 120.390 119.914 -0.413 0.000 2.498 163 V HA 0.561 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 -0.374 0.000 0.967 163 V CB 1.275 33.010 31.823 -0.148 0.000 0.988 163 V HN 0.412 nan 8.190 nan 0.000 0.473 164 H N 1.617 120.599 119.070 -0.147 0.000 2.906 164 H HA 0.408 4.965 4.556 0.001 0.000 0.324 164 H C -0.466 174.692 175.328 -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 -0.198 174.424 174.700 -0.129 0.000 0.997 165 T CA -0.568 61.539 62.100 0.012 0.000 0.949 165 T CB -0.080 68.844 68.868 0.094 0.000 0.941 165 T HN 0.215 nan 8.240 nan 0.000 0.457 166 F N 4.848 124.873 119.950 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 -2.237 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 -0.949 176.473 177.300 0.203 0.000 1.216 167 P CA -0.350 62.853 63.100 0.172 0.000 0.776 167 P CB 0.788 32.568 31.700 0.134 0.000 0.881 168 A N 2.959 125.887 122.820 0.179 0.000 2.425 168 A HA 0.431 4.752 4.320 0.001 0.000 0.242 168 A C 0.428 178.141 177.584 0.214 0.000 1.077 168 A CA -0.328 51.833 52.037 0.206 0.000 0.781 168 A CB -0.051 19.060 19.000 0.185 0.000 1.020 168 A HN 0.483 nan 8.150 nan 0.000 0.494 169 V N 0.520 120.554 119.914 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 33.342 31.823 0.079 0.000 1.004 169 V HN 0.820 nan 8.190 nan 0.000 0.444 170 L N 3.734 124.982 121.223 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 -0.168 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 1.571 121.278 119.800 -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 0.151 55.896 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 -0.455 115.202 115.700 -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 59.389 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 0.828 116.474 115.700 -0.090 0.000 2.481 173 S HA 0.321 4.792 4.470 0.001 0.000 0.231 173 S C 1.720 176.230 174.600 -0.150 0.000 0.996 173 S CA 0.729 58.870 58.200 -0.099 0.000 0.942 173 S CB -0.863 62.290 63.200 -0.079 0.000 0.768 173 S HN 1.568 nan 8.310 nan 0.000 0.520 174 G N 0.251 108.937 108.800 -0.190 0.000 2.159 174 G HA2 -0.166 3.794 3.960 0.001 0.000 0.227 174 G HA3 -0.166 3.794 3.960 0.001 0.000 0.227 174 G C -0.197 174.495 174.900 -0.347 0.000 0.986 174 G CA 0.119 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 -0.234 120.839 121.223 -0.250 0.000 2.330 175 L HA 0.725 5.065 4.340 0.001 0.000 0.271 175 L C 0.432 177.144 176.870 -0.264 0.000 1.013 175 L CA -1.583 53.156 54.840 -0.169 0.000 0.816 175 L CB 1.187 43.197 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 0.506 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 39.689 38.460 -0.855 0.000 1.328 176 Y HN 0.472 nan 8.280 nan 0.000 0.532 177 S N 1.535 117.213 115.700 -0.036 0.000 2.535 177 S HA 0.729 5.200 4.470 0.001 0.000 0.272 177 S C -2.073 172.640 174.600 0.190 0.000 1.149 177 S CA -0.675 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 5.338 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 54.478 54.840 0.254 0.000 0.832 178 L CB 1.512 43.749 42.059 0.296 0.000 1.421 178 L HN 0.642 nan 8.230 nan 0.000 0.410 179 S N 0.251 116.109 115.700 0.263 0.000 2.607 179 S HA 0.895 5.366 4.470 0.001 0.000 0.303 179 S C -0.458 174.404 174.600 0.436 0.000 1.086 179 S CA -0.370 58.001 58.200 0.284 0.000 0.995 179 S CB 1.566 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 0.894 116.846 115.700 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 0.506 0.000 1.145 180 S CA -0.425 58.061 58.200 0.477 0.000 1.013 180 S CB 0.434 63.922 63.200 0.479 0.000 1.017 180 S HN 1.581 nan 8.310 nan 0.000 0.487 181 V N 2.367 122.483 119.914 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 61.637 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 0.454 120.062 119.914 -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 0.246 62.181 62.300 -0.608 0.000 0.932 182 V CB 2.346 33.554 31.823 -1.024 0.000 1.024 182 V HN 1.223 nan 8.190 nan 0.000 0.426 183 T N 5.918 120.279 114.554 -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 -0.119 61.844 62.100 -0.228 0.000 1.009 183 T CB 1.288 70.075 68.868 -0.136 0.000 0.955 183 T HN 1.240 nan 8.240 nan 0.000 0.452 184 V N 1.876 121.666 119.914 -0.207 0.000 3.159 184 V HA 0.739 4.859 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 0.907 178.200 177.300 -0.012 0.000 1.193 185 P CA 0.426 63.517 63.100 -0.016 0.000 0.763 185 P CB 0.916 32.618 31.700 0.003 0.000 0.810 186 S N 2.218 117.908 115.700 -0.016 0.000 2.559 186 S HA -0.135 4.336 4.470 0.001 0.000 0.250 186 S C 1.497 176.102 174.600 0.008 0.000 0.977 186 S CA 1.652 59.846 58.200 -0.012 0.000 0.958 186 S CB -0.702 62.491 63.200 -0.011 0.000 0.751 186 S HN 0.573 nan 8.310 nan 0.000 0.534 187 S N -0.871 114.840 115.700 0.018 0.000 2.468 187 S HA 0.132 4.603 4.470 0.001 0.000 0.226 187 S C 1.845 176.479 174.600 0.056 0.000 1.051 187 S CA 0.531 58.749 58.200 0.030 0.000 0.943 187 S CB -0.513 62.701 63.200 0.023 0.000 0.810 187 S HN 0.387 nan 8.310 nan 0.000 0.509 188 S N 2.192 117.939 115.700 0.077 0.000 2.420 188 S HA 0.086 4.557 4.470 0.001 0.000 0.237 188 S C 1.008 175.733 174.600 0.208 0.000 1.023 188 S CA 0.564 58.849 58.200 0.142 0.000 0.991 188 S CB -0.816 62.511 63.200 0.212 0.000 0.792 188 S HN 0.453 nan 8.310 nan 0.000 0.488 193 T N 0.260 114.553 114.554 -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 -0.339 61.533 62.100 -0.379 0.000 1.042 193 T CB 0.772 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 0.289 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 3.159 117.919 114.554 0.344 0.000 2.841 195 T HA 0.526 4.877 4.350 0.001 0.000 0.285 195 T C -0.563 174.013 174.700 -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 68.877 68.868 0.024 0.000 0.962 195 T HN 0.830 nan 8.240 nan 0.000 0.438 196 c N 4.405 122.641 118.600 -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 -1.061 54.590 56.329 -1.130 0.000 2.028 196 c CB -1.191 40.499 42.510 -1.365 0.000 2.440 196 c HN 0.928 nan 8.230 nan 0.000 0.547 197 N N 1.844 120.272 118.700 -0.454 0.000 2.444 197 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 1.658 40.038 38.487 -0.178 0.000 1.137 197 N HN 0.635 nan 8.380 nan 0.000 0.498 198 V N 2.027 121.822 119.914 -0.199 0.000 2.513 198 V HA 0.449 4.570 4.120 0.001 0.000 0.299 198 V C -0.226 175.789 176.094 -0.131 0.000 1.035 198 V CA -0.816 61.380 62.300 -0.173 0.000 0.889 198 V CB 1.492 33.210 31.823 -0.176 0.000 0.988 198 V HN 0.795 nan 8.190 nan 0.000 0.440 199 N N 1.738 120.367 118.700 -0.119 0.000 2.500 199 N HA 0.288 5.029 4.740 0.001 0.000 0.291 199 N C -1.264 174.206 175.510 -0.067 0.000 1.092 199 N CA -0.549 52.450 53.050 -0.086 0.000 0.890 199 N CB 1.099 39.537 38.487 -0.083 0.000 1.466 199 N HN 0.936 nan 8.380 nan 0.000 0.507 200 H N 4.770 123.740 119.070 -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 30.398 29.762 -0.210 0.000 1.400 200 H HN 0.529 nan 8.280 nan 0.000 0.504 201 K N 3.525 123.756 120.400 -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 57.188 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 1.156 178.317 177.300 -0.231 0.000 1.154 202 P CA 2.023 64.884 63.100 -0.398 0.000 0.872 202 P CB -0.022 31.365 31.700 -0.520 0.000 0.790 203 S N -3.499 112.063 115.700 -0.230 0.000 2.554 203 S HA 0.119 4.590 4.470 0.001 0.000 0.226 203 S C 0.300 174.911 174.600 0.019 0.000 0.980 203 S CA -0.437 57.785 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 1.414 120.089 118.700 -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 36.666 38.487 -0.019 0.000 0.895 204 N HN 0.500 nan 8.380 nan 0.000 0.545 205 T N 1.266 115.826 114.554 0.011 0.000 2.892 205 T HA 0.330 4.681 4.350 0.001 0.000 0.311 205 T C 0.269 174.959 174.700 -0.017 0.000 1.033 205 T CA -0.596 61.513 62.100 0.015 0.000 0.991 205 T CB 1.652 70.552 68.868 0.054 0.000 0.981 205 T HN 0.062 nan 8.240 nan 0.000 0.457 206 K N 2.086 122.465 120.400 -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 2.212 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 2.247 122.111 119.914 -0.083 0.000 2.808 207 V HA 0.254 4.375 4.120 0.001 0.000 0.308 207 V C -1.377 174.652 176.094 -0.108 0.000 1.099 207 V CA -0.977 61.269 62.300 -0.089 0.000 0.920 207 V CB 2.324 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 3.393 123.737 120.400 -0.093 0.000 2.391 208 D HA 0.443 5.083 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 2.632 43.385 40.800 -0.078 0.000 1.204 208 D HN 0.468 nan 8.370 nan 0.000 0.503 209 K N 2.238 122.572 120.400 -0.108 0.000 2.535 209 K HA 0.304 4.624 4.320 0.001 0.000 0.253 209 K C -0.567 176.022 176.600 -0.018 0.000 0.953 209 K CA -0.766 55.487 56.287 -0.057 0.000 0.863 209 K CB 1.799 34.265 32.500 -0.056 0.000 1.111 209 K HN 0.239 nan 8.250 nan 0.000 0.431 210 R N 3.265 123.782 120.500 0.028 0.000 2.340 210 R HA 0.297 4.638 4.340 0.001 0.000 0.300 210 R C -1.147 175.230 176.300 0.127 0.000 1.069 210 R CA -0.406 55.744 56.100 0.083 0.000 0.984 210 R CB 0.880 31.217 30.300 0.062 0.000 1.003 210 R HN 0.319 nan 8.270 nan 0.000 0.459 211 V N 5.286 125.326 119.914 0.211 0.000 2.448 211 V HA 0.359 4.480 4.120 0.001 0.000 0.295 211 V C -0.360 175.862 176.094 0.214 0.000 1.025 211 V CA -0.603 61.827 62.300 0.217 0.000 0.859 211 V CB 1.416 33.420 31.823 0.301 0.000 0.988 211 V HN 0.972 nan 8.190 nan 0.000 0.431 212 E N 4.530 124.823 120.200 0.154 0.000 2.433 212 E HA 0.560 4.911 4.350 0.001 0.000 0.273 212 E C -2.942 173.717 176.600 0.098 0.000 0.950 212 E CA -2.521 53.964 56.400 0.141 0.000 0.796 212 E CB 1.939 31.710 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 -0.020 177.309 177.300 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 -0.181 120.249 120.400 0.050 0.000 2.470 214 K HA -0.345 3.975 4.320 0.001 0.000 0.104 214 K C 0.498 177.119 176.600 0.035 0.000 1.194 214 K CA 1.874 58.186 56.287 0.042 0.000 0.725 214 K CB -2.322 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 -0.955 114.761 115.700 0.028 0.000 3.549 215 S HA -0.236 4.235 4.470 0.001 0.000 0.366 215 S C 0.684 175.298 174.600 0.024 0.000 1.012 215 S CA 1.160 59.374 58.200 0.023 0.000 1.141 215 S CB -2.376 60.836 63.200 0.021 0.000 0.910 215 S HN 1.187 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