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 1x8z_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEMSTIcDKT LNPSFcLKFL NTKFASPNLQ ALAKTTLDST QARATQTLKK DATA SEQUENCE LQSIIDGGVD PRSKLAYRSc VDEYESAIGN LEEAFEHLAS GDGMGMNMKV DATA SEQUENCE SAALDGADTc LDDVKRLRSV DSSVVNNSKT IKNLCGIALV ISNMLPR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.582 174.600 -0.030 0.000 1.055 2 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 2 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 3 E N 0.319 120.493 120.200 -0.043 0.000 2.107 3 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 3 E C 1.724 178.297 176.600 -0.046 0.000 0.982 3 E CA 1.069 57.442 56.400 -0.045 0.000 0.809 3 E CB -0.232 29.433 29.700 -0.059 0.000 0.756 3 E HN 0.651 nan 8.360 nan 0.000 0.459 4 M N 0.437 120.000 119.600 -0.061 0.000 2.446 4 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 4 M C 2.204 178.493 176.300 -0.019 0.000 1.066 4 M CA 0.749 56.018 55.300 -0.051 0.000 1.087 4 M CB 0.068 32.626 32.600 -0.070 0.000 1.406 4 M HN 0.032 nan 8.290 nan 0.000 0.459 5 S N 0.390 116.081 115.700 -0.016 0.000 2.345 5 S HA -0.114 4.356 4.470 -0.000 0.000 0.220 5 S C 2.126 176.727 174.600 0.000 0.000 1.031 5 S CA 1.972 60.170 58.200 -0.004 0.000 0.996 5 S CB -0.637 62.560 63.200 -0.005 0.000 0.882 5 S HN 0.650 nan 8.310 nan 0.000 0.445 6 T N 0.871 115.422 114.554 -0.005 0.000 2.929 6 T HA 0.047 4.397 4.350 -0.000 0.000 0.271 6 T C 1.636 176.337 174.700 0.002 0.000 1.085 6 T CA 0.843 62.942 62.100 -0.002 0.000 1.125 6 T CB -0.601 68.264 68.868 -0.006 0.000 0.874 6 T HN 0.316 nan 8.240 nan 0.000 0.494 7 I N 0.509 121.080 120.570 0.001 0.000 2.188 7 I HA -0.042 4.128 4.170 -0.000 0.000 0.237 7 I C 2.704 178.835 176.117 0.024 0.000 1.073 7 I CA 0.664 61.970 61.300 0.010 0.000 1.359 7 I CB -0.593 37.410 38.000 0.005 0.000 1.083 7 I HN 0.282 nan 8.210 nan 0.000 0.412 8 c N 1.122 119.741 118.600 0.031 0.000 2.409 8 c HA -0.159 4.411 4.570 -0.000 0.000 0.288 8 c C 2.099 176.213 174.090 0.041 0.000 1.395 8 c CA 0.669 57.027 56.329 0.048 0.000 1.792 8 c CB -1.314 41.227 42.510 0.053 0.000 1.847 8 c HN 0.501 nan 8.230 nan 0.000 0.534 9 D N 0.471 120.887 120.400 0.027 0.000 2.347 9 D HA -0.043 4.597 4.640 -0.000 0.000 0.215 9 D C 1.519 177.831 176.300 0.020 0.000 0.976 9 D CA 0.869 54.882 54.000 0.022 0.000 0.884 9 D CB -0.169 40.640 40.800 0.015 0.000 0.915 9 D HN 0.588 nan 8.370 nan 0.000 0.526 10 K N 0.150 120.562 120.400 0.021 0.000 2.440 10 K HA 0.143 4.463 4.320 -0.000 0.000 0.206 10 K C 0.097 176.709 176.600 0.020 0.000 1.025 10 K CA 0.015 56.312 56.287 0.017 0.000 1.135 10 K CB 1.019 33.527 32.500 0.013 0.000 0.856 10 K HN -0.107 nan 8.250 nan 0.000 0.502 11 T N 0.801 115.372 114.554 0.028 0.000 2.943 11 T HA 0.130 4.480 4.350 -0.000 0.000 0.284 11 T C 0.883 175.598 174.700 0.024 0.000 1.015 11 T CA -0.669 61.450 62.100 0.032 0.000 1.042 11 T CB 1.713 70.617 68.868 0.060 0.000 1.055 11 T HN -0.044 nan 8.240 nan 0.000 0.500 12 L N 1.682 122.910 121.223 0.010 0.000 2.093 12 L HA 0.124 4.464 4.340 -0.000 0.000 0.208 12 L C 0.905 177.781 176.870 0.009 0.000 1.085 12 L CA 1.722 56.560 54.840 -0.003 0.000 0.755 12 L CB -0.329 41.713 42.059 -0.028 0.000 0.904 12 L HN 0.713 nan 8.230 nan 0.000 0.435 13 N N -0.608 118.109 118.700 0.028 0.000 2.804 13 N HA 0.202 4.942 4.740 -0.000 0.000 0.251 13 N C -2.020 173.571 175.510 0.134 0.000 1.250 13 N CA -1.208 51.883 53.050 0.068 0.000 0.820 13 N CB 1.031 39.543 38.487 0.043 0.000 1.156 13 N HN -0.005 nan 8.380 nan 0.000 0.512 14 P HA -0.101 nan 4.420 nan 0.000 0.218 14 P C 0.884 178.246 177.300 0.103 0.000 1.148 14 P CA 1.093 64.249 63.100 0.093 0.000 0.822 14 P CB 0.380 32.114 31.700 0.058 0.000 0.784 15 S N -1.096 114.668 115.700 0.107 0.000 2.447 15 S HA -0.070 4.400 4.470 -0.000 0.000 0.233 15 S C 1.522 176.198 174.600 0.127 0.000 1.006 15 S CA 0.612 58.870 58.200 0.096 0.000 0.957 15 S CB -0.906 62.345 63.200 0.084 0.000 0.773 15 S HN 0.193 nan 8.310 nan 0.000 0.507 16 F N 1.185 121.159 119.950 0.041 0.000 2.188 16 F HA -0.011 4.516 4.527 -0.000 0.000 0.289 16 F C 2.533 178.393 175.800 0.099 0.000 1.082 16 F CA 0.808 58.841 58.000 0.055 0.000 1.282 16 F CB -0.981 38.031 39.000 0.020 0.000 1.060 16 F HN 0.272 nan 8.300 nan 0.000 0.493 17 c N 1.196 119.923 118.600 0.212 0.000 2.367 17 c HA -0.236 4.334 4.570 -0.000 0.000 0.276 17 c C 2.697 176.827 174.090 0.067 0.000 1.195 17 c CA 1.648 58.067 56.329 0.149 0.000 1.756 17 c CB -1.629 40.991 42.510 0.183 0.000 2.046 17 c HN 0.662 nan 8.230 nan 0.000 0.453 18 L N 1.443 122.697 121.223 0.052 0.000 1.976 18 L HA -0.239 4.101 4.340 -0.000 0.000 0.223 18 L C 2.678 179.544 176.870 -0.007 0.000 1.081 18 L CA 2.461 57.316 54.840 0.026 0.000 0.784 18 L CB -0.841 41.233 42.059 0.025 0.000 0.896 18 L HN 0.425 nan 8.230 nan 0.000 0.438 19 K N -1.953 118.419 120.400 -0.048 0.000 2.362 19 K HA -0.177 4.143 4.320 -0.000 0.000 0.200 19 K C 1.961 178.495 176.600 -0.110 0.000 1.046 19 K CA 1.128 57.370 56.287 -0.076 0.000 0.952 19 K CB -0.277 32.175 32.500 -0.079 0.000 0.753 19 K HN 0.279 nan 8.250 nan 0.000 0.466 20 F N 1.268 121.034 119.950 -0.307 0.000 2.128 20 F HA -0.062 4.465 4.527 -0.000 0.000 0.295 20 F C 1.580 177.332 175.800 -0.080 0.000 1.100 20 F CA 1.156 58.980 58.000 -0.294 0.000 1.260 20 F CB -0.032 38.710 39.000 -0.430 0.000 1.009 20 F HN -0.151 nan 8.300 nan 0.000 0.476 21 L N 0.098 121.271 121.223 -0.084 0.000 2.131 21 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 21 L C 1.516 178.404 176.870 0.030 0.000 1.087 21 L CA 0.670 55.503 54.840 -0.012 0.000 0.767 21 L CB -0.767 41.343 42.059 0.086 0.000 0.917 21 L HN 0.073 nan 8.230 nan 0.000 0.441 22 N N -0.039 118.651 118.700 -0.018 0.000 2.627 22 N HA -0.092 4.648 4.740 -0.000 0.000 0.196 22 N C 1.413 176.900 175.510 -0.039 0.000 1.268 22 N CA 1.389 54.435 53.050 -0.008 0.000 0.904 22 N CB 0.031 38.508 38.487 -0.017 0.000 1.016 22 N HN 0.530 nan 8.380 nan 0.000 0.448 23 T N -3.664 110.830 114.554 -0.100 0.000 3.115 23 T HA 0.154 4.504 4.350 -0.000 0.000 0.256 23 T C 1.280 175.863 174.700 -0.195 0.000 0.970 23 T CA -0.188 61.831 62.100 -0.137 0.000 1.010 23 T CB 0.185 68.951 68.868 -0.170 0.000 1.151 23 T HN -0.204 nan 8.240 nan 0.000 0.479 24 K N 0.908 121.132 120.400 -0.293 0.000 2.551 24 K HA 0.328 4.648 4.320 -0.000 0.000 0.192 24 K C -0.325 175.842 176.600 -0.722 0.000 1.027 24 K CA 0.175 56.179 56.287 -0.471 0.000 1.059 24 K CB -0.428 31.716 32.500 -0.594 0.000 0.831 24 K HN 0.536 nan 8.250 nan 0.000 0.508 25 F N -1.844 118.022 119.950 -0.140 0.000 3.022 25 F HA 0.221 4.748 4.527 -0.000 0.000 0.351 25 F C 1.509 177.267 175.800 -0.071 0.000 1.170 25 F CA -0.287 57.659 58.000 -0.090 0.000 1.066 25 F CB 0.023 38.977 39.000 -0.076 0.000 1.297 25 F HN -0.119 nan 8.300 nan 0.000 0.519 26 A N -0.380 122.455 122.820 0.025 0.000 1.845 26 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 26 A C 1.455 179.038 177.584 -0.002 0.000 1.195 26 A CA 1.810 53.851 52.037 0.007 0.000 0.616 26 A CB -0.575 18.408 19.000 -0.029 0.000 0.832 26 A HN 0.170 nan 8.150 nan 0.000 0.443 27 S N 0.646 116.324 115.700 -0.036 0.000 2.498 27 S HA 0.562 5.032 4.470 -0.000 0.000 0.324 27 S C -2.752 171.818 174.600 -0.049 0.000 1.071 27 S CA -1.649 56.530 58.200 -0.035 0.000 1.113 27 S CB 0.414 63.587 63.200 -0.045 0.000 0.976 27 S HN 0.199 nan 8.310 nan 0.000 0.462 28 P HA 0.186 nan 4.420 nan 0.000 0.272 28 P C -0.496 176.781 177.300 -0.038 0.000 1.223 28 P CA -0.396 62.693 63.100 -0.019 0.000 0.784 28 P CB 0.303 32.016 31.700 0.020 0.000 0.923 29 N N 1.243 119.915 118.700 -0.048 0.000 2.468 29 N HA -0.010 4.730 4.740 -0.000 0.000 0.265 29 N C 1.115 176.608 175.510 -0.028 0.000 1.199 29 N CA -0.301 52.720 53.050 -0.048 0.000 0.928 29 N CB 0.235 38.690 38.487 -0.053 0.000 1.059 29 N HN 0.330 nan 8.380 nan 0.000 0.467 30 L N 2.599 123.804 121.223 -0.030 0.000 2.042 30 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 30 L C 2.493 179.349 176.870 -0.023 0.000 1.076 30 L CA 1.148 55.975 54.840 -0.023 0.000 0.749 30 L CB -0.450 41.594 42.059 -0.025 0.000 0.893 30 L HN 0.728 nan 8.230 nan 0.000 0.432 31 Q N -0.272 119.509 119.800 -0.032 0.000 2.096 31 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 31 Q C 2.409 178.392 176.000 -0.030 0.000 0.982 31 Q CA 1.881 57.659 55.803 -0.041 0.000 0.850 31 Q CB -0.323 28.385 28.738 -0.049 0.000 0.901 31 Q HN 0.579 nan 8.270 nan 0.000 0.422 32 A N 0.748 123.559 122.820 -0.016 0.000 1.933 32 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 32 A C 2.216 179.811 177.584 0.019 0.000 1.175 32 A CA 0.968 53.009 52.037 0.006 0.000 0.628 32 A CB -0.600 18.406 19.000 0.010 0.000 0.814 32 A HN 0.295 nan 8.150 nan 0.000 0.444 33 L N -0.994 120.236 121.223 0.012 0.000 2.056 33 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 33 L C 3.078 179.963 176.870 0.024 0.000 1.078 33 L CA 0.994 55.846 54.840 0.019 0.000 0.749 33 L CB -0.575 41.490 42.059 0.011 0.000 0.901 33 L HN 0.434 nan 8.230 nan 0.000 0.433 34 A N -0.220 122.607 122.820 0.012 0.000 1.898 34 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 34 A C 2.411 180.021 177.584 0.043 0.000 1.181 34 A CA 1.398 53.445 52.037 0.017 0.000 0.620 34 A CB -0.371 18.623 19.000 -0.009 0.000 0.819 34 A HN 0.150 nan 8.150 nan 0.000 0.442 35 K N -0.156 120.266 120.400 0.036 0.000 2.032 35 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 35 K C 1.980 178.678 176.600 0.164 0.000 1.048 35 K CA 2.223 58.575 56.287 0.108 0.000 0.927 35 K CB -0.864 31.681 32.500 0.075 0.000 0.712 35 K HN 0.454 nan 8.250 nan 0.000 0.441 36 T N 0.607 115.221 114.554 0.100 0.000 2.737 36 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 36 T C 1.870 176.617 174.700 0.077 0.000 1.038 36 T CA 1.942 64.092 62.100 0.084 0.000 1.144 36 T CB -0.423 68.480 68.868 0.058 0.000 0.866 36 T HN 0.346 nan 8.240 nan 0.000 0.434 37 T N 2.646 117.241 114.554 0.068 0.000 2.652 37 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 37 T C 1.997 176.744 174.700 0.077 0.000 1.039 37 T CA 1.055 63.191 62.100 0.060 0.000 1.153 37 T CB -0.593 68.304 68.868 0.049 0.000 0.863 37 T HN 0.220 nan 8.240 nan 0.000 0.428 38 L N 0.604 121.896 121.223 0.114 0.000 2.042 38 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 38 L C 2.526 179.464 176.870 0.113 0.000 1.076 38 L CA 1.334 56.260 54.840 0.144 0.000 0.749 38 L CB -0.656 41.556 42.059 0.254 0.000 0.893 38 L HN 0.212 nan 8.230 nan 0.000 0.432 39 D N -0.358 120.114 120.400 0.119 0.000 2.126 39 D HA -0.196 4.444 4.640 -0.000 0.000 0.190 39 D C 2.361 178.669 176.300 0.012 0.000 1.001 39 D CA 1.737 55.759 54.000 0.037 0.000 0.841 39 D CB -0.003 40.830 40.800 0.056 0.000 0.949 39 D HN 0.102 nan 8.370 nan 0.000 0.446 40 S N -1.024 114.694 115.700 0.029 0.000 2.387 40 S HA -0.093 4.377 4.470 -0.000 0.000 0.226 40 S C 2.039 176.651 174.600 0.021 0.000 1.026 40 S CA 1.235 59.446 58.200 0.018 0.000 0.972 40 S CB -0.292 62.921 63.200 0.023 0.000 0.814 40 S HN 0.311 nan 8.310 nan 0.000 0.477 41 T N 2.168 116.744 114.554 0.036 0.000 2.821 41 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 41 T C 1.881 176.605 174.700 0.039 0.000 1.046 41 T CA 1.086 63.212 62.100 0.043 0.000 1.139 41 T CB -0.230 68.671 68.868 0.054 0.000 0.871 41 T HN 0.403 nan 8.240 nan 0.000 0.454 42 Q N 0.197 120.012 119.800 0.024 0.000 2.119 42 Q HA -0.006 4.334 4.340 -0.000 0.000 0.201 42 Q C 2.661 178.653 176.000 -0.012 0.000 0.972 42 Q CA 1.287 57.092 55.803 0.003 0.000 0.847 42 Q CB -0.233 28.481 28.738 -0.040 0.000 0.903 42 Q HN 0.563 nan 8.270 nan 0.000 0.433 43 A N 0.968 123.776 122.820 -0.020 0.000 1.855 43 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 43 A C 1.989 179.556 177.584 -0.029 0.000 1.191 43 A CA 1.502 53.521 52.037 -0.030 0.000 0.613 43 A CB -0.536 18.447 19.000 -0.028 0.000 0.829 43 A HN 0.219 nan 8.150 nan 0.000 0.442 44 R N -0.474 120.016 120.500 -0.017 0.000 2.091 44 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 44 R C 2.340 178.612 176.300 -0.046 0.000 1.136 44 R CA 1.504 57.588 56.100 -0.027 0.000 0.959 44 R CB -0.438 29.860 30.300 -0.004 0.000 0.856 44 R HN 0.476 nan 8.270 nan 0.000 0.437 45 A N -0.125 122.699 122.820 0.007 0.000 1.865 45 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 45 A C 2.210 179.750 177.584 -0.074 0.000 1.191 45 A CA 2.258 54.319 52.037 0.039 0.000 0.623 45 A CB -1.231 17.860 19.000 0.153 0.000 0.826 45 A HN 0.456 nan 8.150 nan 0.000 0.444 46 T N -0.054 114.475 114.554 -0.041 0.000 2.653 46 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 46 T C 2.138 176.775 174.700 -0.104 0.000 1.035 46 T CA 1.766 63.830 62.100 -0.060 0.000 1.154 46 T CB -0.314 68.526 68.868 -0.046 0.000 0.862 46 T HN 0.480 nan 8.240 nan 0.000 0.441 47 Q N 0.619 120.356 119.800 -0.105 0.000 2.050 47 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 47 Q C 2.670 178.562 176.000 -0.180 0.000 0.980 47 Q CA 1.517 57.251 55.803 -0.116 0.000 0.840 47 Q CB -1.287 27.397 28.738 -0.090 0.000 0.898 47 Q HN 0.493 nan 8.270 nan 0.000 0.424 48 T N 2.161 116.558 114.554 -0.262 0.000 2.803 48 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 48 T C 1.872 176.298 174.700 -0.455 0.000 1.052 48 T CA 1.126 62.977 62.100 -0.415 0.000 1.136 48 T CB -0.314 68.139 68.868 -0.691 0.000 0.864 48 T HN 0.125 nan 8.240 nan 0.000 0.467 49 L N 1.339 122.327 121.223 -0.392 0.000 1.976 49 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 49 L C 2.268 179.042 176.870 -0.160 0.000 1.071 49 L CA 1.864 56.557 54.840 -0.245 0.000 0.746 49 L CB -0.564 41.423 42.059 -0.121 0.000 0.890 49 L HN 0.047 nan 8.230 nan 0.000 0.432 50 K N -0.461 119.862 120.400 -0.129 0.000 2.107 50 K HA -0.293 4.027 4.320 -0.000 0.000 0.211 50 K C 2.269 178.809 176.600 -0.100 0.000 1.049 50 K CA 2.132 58.363 56.287 -0.093 0.000 0.927 50 K CB -0.269 32.183 32.500 -0.080 0.000 0.714 50 K HN 0.347 nan 8.250 nan 0.000 0.452 51 K N 1.060 121.379 120.400 -0.135 0.000 1.984 51 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 51 K C 2.150 178.660 176.600 -0.149 0.000 1.046 51 K CA 1.039 57.245 56.287 -0.136 0.000 0.934 51 K CB -0.126 32.277 32.500 -0.162 0.000 0.717 51 K HN 0.034 nan 8.250 nan 0.000 0.438 52 L N 1.020 122.123 121.223 -0.200 0.000 2.137 52 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 52 L C 2.474 179.293 176.870 -0.085 0.000 1.085 52 L CA 1.510 56.230 54.840 -0.200 0.000 0.760 52 L CB -0.417 41.536 42.059 -0.177 0.000 0.893 52 L HN 0.351 nan 8.230 nan 0.000 0.434 53 Q N -1.247 118.514 119.800 -0.065 0.000 2.187 53 Q HA -0.094 4.246 4.340 -0.000 0.000 0.199 53 Q C 2.439 178.427 176.000 -0.019 0.000 0.957 53 Q CA 1.226 57.013 55.803 -0.026 0.000 0.857 53 Q CB 0.059 28.781 28.738 -0.027 0.000 0.929 53 Q HN 0.398 nan 8.270 nan 0.000 0.453 54 S N 0.638 116.316 115.700 -0.036 0.000 2.368 54 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 54 S C 1.908 176.505 174.600 -0.006 0.000 1.029 54 S CA 0.644 58.830 58.200 -0.024 0.000 0.988 54 S CB -0.038 63.141 63.200 -0.036 0.000 0.838 54 S HN 0.245 nan 8.310 nan 0.000 0.462 55 I N 2.284 122.847 120.570 -0.012 0.000 2.039 55 I HA -0.191 3.979 4.170 -0.000 0.000 0.233 55 I C 2.244 178.405 176.117 0.073 0.000 1.040 55 I CA 1.396 62.720 61.300 0.041 0.000 1.308 55 I CB -1.429 36.602 38.000 0.052 0.000 1.035 55 I HN 0.233 nan 8.210 nan 0.000 0.392 56 I N 0.895 121.515 120.570 0.084 0.000 2.087 56 I HA -0.370 3.800 4.170 -0.000 0.000 0.240 56 I C 2.544 178.687 176.117 0.044 0.000 1.054 56 I CA 1.865 63.212 61.300 0.078 0.000 1.311 56 I CB -1.509 36.533 38.000 0.070 0.000 1.024 56 I HN 0.425 nan 8.210 nan 0.000 0.402 57 D N 1.014 121.431 120.400 0.028 0.000 2.126 57 D HA -0.201 4.439 4.640 -0.000 0.000 0.190 57 D C 2.023 178.334 176.300 0.018 0.000 1.001 57 D CA 2.034 56.044 54.000 0.017 0.000 0.841 57 D CB -0.284 40.520 40.800 0.007 0.000 0.949 57 D HN 0.409 nan 8.370 nan 0.000 0.446 58 G N -0.652 108.160 108.800 0.019 0.000 2.708 58 G HA2 0.198 4.158 3.960 -0.000 0.000 0.210 58 G HA3 0.198 4.158 3.960 -0.000 0.000 0.210 58 G C 0.807 175.721 174.900 0.024 0.000 1.141 58 G CA 0.818 45.929 45.100 0.019 0.000 0.788 58 G HN 0.682 nan 8.290 nan 0.000 0.531 59 G N -1.508 107.311 108.800 0.031 0.000 3.000 59 G HA2 0.218 4.178 3.960 -0.000 0.000 0.686 59 G HA3 0.218 4.178 3.960 -0.000 0.000 0.686 59 G C -0.217 174.702 174.900 0.032 0.000 1.114 59 G CA 0.021 45.138 45.100 0.029 0.000 0.902 59 G HN 1.513 nan 8.290 nan 0.000 0.564 60 V N -1.959 117.972 119.914 0.028 0.000 3.076 60 V HA 0.811 4.931 4.120 -0.000 0.000 0.311 60 V C -0.068 176.019 176.094 -0.012 0.000 1.346 60 V CA -0.713 61.596 62.300 0.016 0.000 1.056 60 V CB 1.477 33.319 31.823 0.033 0.000 1.093 60 V HN 0.798 nan 8.190 nan 0.000 0.468 61 D N 3.158 123.536 120.400 -0.036 0.000 2.451 61 D HA 0.129 4.769 4.640 -0.000 0.000 0.254 61 D C -1.546 174.721 176.300 -0.054 0.000 1.204 61 D CA -0.588 53.384 54.000 -0.047 0.000 0.896 61 D CB 1.212 41.973 40.800 -0.065 0.000 1.136 61 D HN 0.527 nan 8.370 nan 0.000 0.499 62 P HA -0.212 nan 4.420 nan 0.000 0.218 62 P C 1.300 178.574 177.300 -0.042 0.000 1.146 62 P CA 0.808 63.890 63.100 -0.030 0.000 0.813 62 P CB 0.354 32.043 31.700 -0.017 0.000 0.778 63 R N 0.276 120.745 120.500 -0.052 0.000 2.235 63 R HA 0.043 4.383 4.340 -0.000 0.000 0.213 63 R C 1.763 178.008 176.300 -0.092 0.000 1.059 63 R CA 0.970 57.036 56.100 -0.057 0.000 0.997 63 R CB -0.415 29.855 30.300 -0.049 0.000 0.884 63 R HN 0.127 nan 8.270 nan 0.000 0.462 64 S N 0.206 115.824 115.700 -0.137 0.000 2.427 64 S HA 0.033 4.503 4.470 -0.000 0.000 0.224 64 S C 1.573 176.023 174.600 -0.251 0.000 1.047 64 S CA 0.265 58.307 58.200 -0.263 0.000 0.953 64 S CB 0.130 63.119 63.200 -0.353 0.000 0.824 64 S HN 0.263 nan 8.310 nan 0.000 0.502 65 K N 1.655 121.978 120.400 -0.128 0.000 2.366 65 K HA -0.130 4.189 4.320 -0.000 0.000 0.202 65 K C 1.852 178.453 176.600 0.002 0.000 1.045 65 K CA 0.763 57.033 56.287 -0.029 0.000 0.934 65 K CB -0.301 32.197 32.500 -0.004 0.000 0.746 65 K HN 0.369 nan 8.250 nan 0.000 0.470 66 L N -0.170 121.035 121.223 -0.031 0.000 1.950 66 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 66 L C 2.260 179.147 176.870 0.029 0.000 1.079 66 L CA 1.850 56.688 54.840 -0.003 0.000 0.754 66 L CB -0.741 41.306 42.059 -0.019 0.000 0.889 66 L HN 0.181 nan 8.230 nan 0.000 0.433 67 A N -0.493 122.325 122.820 -0.004 0.000 1.903 67 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 67 A C 1.893 179.641 177.584 0.273 0.000 1.191 67 A CA 1.946 54.028 52.037 0.075 0.000 0.638 67 A CB -1.575 17.417 19.000 -0.014 0.000 0.823 67 A HN 0.720 nan 8.150 nan 0.000 0.451 68 Y N -1.637 118.678 120.300 0.026 0.000 2.685 68 Y HA 0.183 4.733 4.550 -0.000 0.000 0.365 68 Y C 1.745 177.662 175.900 0.029 0.000 1.113 68 Y CA -0.147 57.971 58.100 0.029 0.000 1.470 68 Y CB -0.065 38.406 38.460 0.018 0.000 1.361 68 Y HN 0.311 nan 8.280 nan 0.000 0.490 69 R N -1.245 119.365 120.500 0.183 0.000 2.425 69 R HA -0.022 4.318 4.340 -0.000 0.000 0.299 69 R C 1.610 177.964 176.300 0.090 0.000 0.830 69 R CA 0.652 56.819 56.100 0.111 0.000 1.052 69 R CB 0.256 30.604 30.300 0.081 0.000 1.747 69 R HN 0.203 nan 8.270 nan 0.000 0.472 70 S N -1.440 114.321 115.700 0.101 0.000 2.502 70 S HA 0.030 4.500 4.470 -0.000 0.000 0.215 70 S C 1.581 176.231 174.600 0.083 0.000 1.009 70 S CA 0.045 58.289 58.200 0.073 0.000 0.908 70 S CB 0.256 63.493 63.200 0.060 0.000 0.801 70 S HN 0.315 nan 8.310 nan 0.000 0.505 71 c N 0.706 119.385 118.600 0.131 0.000 2.518 71 c HA 0.302 4.872 4.570 -0.000 0.000 0.283 71 c C 2.585 176.804 174.090 0.215 0.000 1.351 71 c CA 0.343 56.773 56.329 0.168 0.000 1.745 71 c CB -0.846 41.796 42.510 0.219 0.000 2.107 71 c HN 0.523 nan 8.230 nan 0.000 0.502 72 V N 2.873 122.882 119.914 0.159 0.000 2.287 72 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 72 V C 2.334 178.498 176.094 0.116 0.000 1.053 72 V CA 2.664 65.041 62.300 0.128 0.000 1.027 72 V CB -0.779 31.091 31.823 0.080 0.000 0.646 72 V HN 0.676 nan 8.190 nan 0.000 0.447 73 D N -0.898 119.551 120.400 0.082 0.000 2.234 73 D HA -0.159 4.481 4.640 -0.000 0.000 0.205 73 D C 1.888 178.213 176.300 0.042 0.000 0.962 73 D CA 0.760 54.793 54.000 0.055 0.000 0.855 73 D CB -0.344 40.478 40.800 0.038 0.000 0.951 73 D HN 0.355 nan 8.370 nan 0.000 0.500 74 E N -0.426 119.793 120.200 0.031 0.000 2.208 74 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 74 E C 1.407 177.946 176.600 -0.102 0.000 0.988 74 E CA 0.517 56.888 56.400 -0.048 0.000 0.828 74 E CB -0.162 29.484 29.700 -0.091 0.000 0.763 74 E HN 0.423 nan 8.360 nan 0.000 0.478 75 Y N 0.996 121.296 120.300 -0.000 0.000 2.420 75 Y HA 0.009 4.559 4.550 -0.000 0.000 0.292 75 Y C 2.098 177.994 175.900 -0.007 0.000 1.119 75 Y CA 0.679 58.775 58.100 -0.007 0.000 1.229 75 Y CB 0.299 38.750 38.460 -0.015 0.000 1.026 75 Y HN 0.062 nan 8.280 nan 0.000 0.554 76 E N -0.906 119.374 120.200 0.133 0.000 2.150 76 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 76 E C 2.274 178.901 176.600 0.045 0.000 0.985 76 E CA 1.330 57.776 56.400 0.076 0.000 0.814 76 E CB -0.077 29.655 29.700 0.053 0.000 0.752 76 E HN 0.357 nan 8.360 nan 0.000 0.466 77 S N 0.540 116.256 115.700 0.026 0.000 2.406 77 S HA 0.032 4.502 4.470 -0.000 0.000 0.224 77 S C 2.206 176.805 174.600 -0.001 0.000 1.030 77 S CA 0.690 58.893 58.200 0.005 0.000 0.958 77 S CB 0.088 63.281 63.200 -0.011 0.000 0.811 77 S HN 0.225 nan 8.310 nan 0.000 0.489 78 A N 2.072 124.882 122.820 -0.016 0.000 1.902 78 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 78 A C 2.197 179.799 177.584 0.031 0.000 1.181 78 A CA 1.546 53.572 52.037 -0.019 0.000 0.623 78 A CB -0.918 18.030 19.000 -0.087 0.000 0.818 78 A HN 0.635 nan 8.150 nan 0.000 0.443 79 I N -0.375 120.232 120.570 0.063 0.000 2.454 79 I HA -0.184 3.986 4.170 -0.000 0.000 0.254 79 I C 2.561 178.694 176.117 0.026 0.000 1.156 79 I CA 0.905 62.237 61.300 0.053 0.000 1.433 79 I CB -0.555 37.479 38.000 0.057 0.000 1.082 79 I HN 0.418 nan 8.210 nan 0.000 0.432 80 G N 1.052 109.864 108.800 0.020 0.000 2.424 80 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.214 80 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.214 80 G C 1.323 176.227 174.900 0.007 0.000 1.202 80 G CA 0.752 45.857 45.100 0.009 0.000 0.793 80 G HN 0.310 nan 8.290 nan 0.000 0.534 81 N N 0.296 119.001 118.700 0.009 0.000 2.061 81 N HA -0.111 4.629 4.740 -0.000 0.000 0.193 81 N C 1.964 177.487 175.510 0.023 0.000 1.030 81 N CA 0.829 53.886 53.050 0.012 0.000 0.856 81 N CB -0.403 38.092 38.487 0.013 0.000 1.023 81 N HN 0.143 nan 8.380 nan 0.000 0.424 82 L N 1.292 122.535 121.223 0.033 0.000 2.042 82 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 82 L C 2.176 179.088 176.870 0.069 0.000 1.076 82 L CA 1.581 56.453 54.840 0.054 0.000 0.749 82 L CB -0.936 41.153 42.059 0.051 0.000 0.893 82 L HN 0.294 nan 8.230 nan 0.000 0.432 83 E N -0.748 119.475 120.200 0.039 0.000 2.153 83 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 83 E C 1.898 178.529 176.600 0.051 0.000 0.988 83 E CA 1.154 57.577 56.400 0.038 0.000 0.811 83 E CB 0.105 29.805 29.700 0.002 0.000 0.746 83 E HN 0.558 nan 8.360 nan 0.000 0.466 84 E N -0.444 119.752 120.200 -0.006 0.000 2.230 84 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 84 E C 1.920 178.428 176.600 -0.153 0.000 0.987 84 E CA 0.480 56.812 56.400 -0.114 0.000 0.841 84 E CB 0.105 29.722 29.700 -0.138 0.000 0.783 84 E HN 0.296 nan 8.360 nan 0.000 0.481 85 A N 1.118 123.939 122.820 0.002 0.000 1.898 85 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 85 A C 1.911 179.539 177.584 0.072 0.000 1.181 85 A CA 0.891 52.967 52.037 0.065 0.000 0.620 85 A CB -0.686 18.370 19.000 0.094 0.000 0.819 85 A HN 0.285 nan 8.150 nan 0.000 0.442 86 F N 0.868 120.804 119.950 -0.023 0.000 2.161 86 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 86 F C 2.246 178.035 175.800 -0.018 0.000 1.089 86 F CA 2.153 60.146 58.000 -0.012 0.000 1.282 86 F CB -0.133 38.859 39.000 -0.014 0.000 1.010 86 F HN 0.370 nan 8.300 nan 0.000 0.485 87 E N -1.184 119.044 120.200 0.046 0.000 2.047 87 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 87 E C 2.045 178.613 176.600 -0.053 0.000 0.987 87 E CA 1.583 57.965 56.400 -0.030 0.000 0.799 87 E CB -0.394 29.266 29.700 -0.066 0.000 0.752 87 E HN 0.613 nan 8.360 nan 0.000 0.449 88 H N 0.097 119.146 119.070 -0.034 0.000 2.319 88 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 88 H C 2.245 177.516 175.328 -0.095 0.000 1.092 88 H CA 0.998 57.017 56.048 -0.048 0.000 1.302 88 H CB 0.024 29.770 29.762 -0.027 0.000 1.373 88 H HN 0.063 nan 8.280 nan 0.000 0.497 89 L N 1.171 122.384 121.223 -0.016 0.000 1.990 89 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 89 L C 2.459 179.222 176.870 -0.178 0.000 1.072 89 L CA 1.975 56.736 54.840 -0.131 0.000 0.755 89 L CB -1.016 40.892 42.059 -0.251 0.000 0.889 89 L HN 0.245 nan 8.230 nan 0.000 0.432 90 A N -1.679 120.984 122.820 -0.262 0.000 2.032 90 A HA -0.172 4.148 4.320 -0.000 0.000 0.221 90 A C 2.152 179.685 177.584 -0.085 0.000 1.165 90 A CA 1.936 53.854 52.037 -0.198 0.000 0.645 90 A CB -0.770 18.123 19.000 -0.179 0.000 0.807 90 A HN 0.575 nan 8.150 nan 0.000 0.453 91 S N -1.286 114.389 115.700 -0.041 0.000 2.597 91 S HA 0.383 4.853 4.470 -0.000 0.000 0.224 91 S C 1.261 175.848 174.600 -0.022 0.000 0.955 91 S CA 0.472 58.665 58.200 -0.011 0.000 0.933 91 S CB -0.060 63.158 63.200 0.030 0.000 0.788 91 S HN 1.540 nan 8.310 nan 0.000 0.488 92 G N 2.753 111.529 108.800 -0.040 0.000 2.258 92 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.274 92 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.274 92 G C -0.204 174.672 174.900 -0.040 0.000 1.021 92 G CA 0.366 45.441 45.100 -0.042 0.000 0.798 92 G HN 0.535 nan 8.290 nan 0.000 0.507 93 D N 0.046 120.424 120.400 -0.037 0.000 2.524 93 D HA 0.488 5.128 4.640 -0.000 0.000 0.222 93 D C 1.704 177.954 176.300 -0.083 0.000 1.142 93 D CA 0.424 54.379 54.000 -0.074 0.000 0.973 93 D CB -0.067 40.664 40.800 -0.114 0.000 1.025 93 D HN 0.157 nan 8.370 nan 0.000 0.519 94 G N 2.783 111.545 108.800 -0.064 0.000 2.491 94 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.218 94 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.218 94 G C 1.462 176.323 174.900 -0.065 0.000 1.180 94 G CA 0.656 45.725 45.100 -0.051 0.000 0.774 94 G HN 0.483 nan 8.290 nan 0.000 0.562 95 M N 0.528 120.075 119.600 -0.089 0.000 2.065 95 M HA -0.017 4.463 4.480 -0.000 0.000 0.259 95 M C 2.899 179.115 176.300 -0.140 0.000 1.069 95 M CA 1.610 56.854 55.300 -0.094 0.000 1.110 95 M CB -0.554 31.992 32.600 -0.090 0.000 1.328 95 M HN 0.312 nan 8.290 nan 0.000 0.405 96 G N -0.104 108.514 108.800 -0.303 0.000 2.440 96 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 96 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 96 G C 1.519 176.344 174.900 -0.125 0.000 1.154 96 G CA 0.958 45.702 45.100 -0.594 0.000 0.767 96 G HN 0.412 nan 8.290 nan 0.000 0.552 97 M N 0.472 120.059 119.600 -0.022 0.000 2.065 97 M HA -0.129 4.351 4.480 -0.000 0.000 0.259 97 M C 2.468 178.819 176.300 0.084 0.000 1.071 97 M CA 1.944 57.334 55.300 0.149 0.000 1.109 97 M CB -0.466 32.176 32.600 0.071 0.000 1.313 97 M HN 0.293 nan 8.290 nan 0.000 0.408 98 N N 0.580 119.293 118.700 0.023 0.000 2.069 98 N HA -0.269 4.471 4.740 -0.000 0.000 0.196 98 N C 1.763 177.288 175.510 0.025 0.000 1.024 98 N CA 2.247 55.306 53.050 0.015 0.000 0.869 98 N CB -0.372 38.111 38.487 -0.007 0.000 1.035 98 N HN 0.478 nan 8.380 nan 0.000 0.434 99 M N 0.572 120.187 119.600 0.024 0.000 2.126 99 M HA -0.213 4.267 4.480 -0.000 0.000 0.259 99 M C 1.932 178.264 176.300 0.053 0.000 1.073 99 M CA 1.858 57.177 55.300 0.031 0.000 1.103 99 M CB -0.162 32.455 32.600 0.028 0.000 1.284 99 M HN -0.067 nan 8.290 nan 0.000 0.420 100 K N -0.240 120.217 120.400 0.096 0.000 2.089 100 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 100 K C 1.622 178.256 176.600 0.055 0.000 1.048 100 K CA 1.516 57.852 56.287 0.082 0.000 0.926 100 K CB -1.005 31.559 32.500 0.107 0.000 0.714 100 K HN 0.273 nan 8.250 nan 0.000 0.448 101 V N 0.128 120.078 119.914 0.060 0.000 2.261 101 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 101 V C 2.164 178.274 176.094 0.027 0.000 1.047 101 V CA 2.108 64.435 62.300 0.045 0.000 1.015 101 V CB -0.686 31.164 31.823 0.045 0.000 0.642 101 V HN 0.417 nan 8.190 nan 0.000 0.446 102 S N -0.693 115.021 115.700 0.024 0.000 2.488 102 S HA -0.180 4.290 4.470 -0.000 0.000 0.246 102 S C 1.775 176.378 174.600 0.005 0.000 0.992 102 S CA 1.490 59.697 58.200 0.012 0.000 0.963 102 S CB -0.211 62.996 63.200 0.010 0.000 0.754 102 S HN 0.629 nan 8.310 nan 0.000 0.519 103 A N 0.569 123.393 122.820 0.007 0.000 1.920 103 A HA 0.602 4.922 4.320 -0.000 0.000 0.209 103 A C 2.380 179.952 177.584 -0.020 0.000 1.229 103 A CA 0.900 52.934 52.037 -0.004 0.000 0.671 103 A CB -1.275 17.728 19.000 0.004 0.000 0.886 103 A HN 0.646 nan 8.150 nan 0.000 0.461 104 A N 0.158 122.971 122.820 -0.012 0.000 1.978 104 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 104 A C 2.156 179.711 177.584 -0.047 0.000 1.170 104 A CA 1.567 53.586 52.037 -0.029 0.000 0.636 104 A CB -0.728 18.273 19.000 0.002 0.000 0.810 104 A HN 0.643 nan 8.150 nan 0.000 0.448 105 L N -0.407 120.802 121.223 -0.023 0.000 1.970 105 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 105 L C 1.697 178.540 176.870 -0.045 0.000 1.071 105 L CA 2.329 57.156 54.840 -0.023 0.000 0.751 105 L CB -0.497 41.558 42.059 -0.007 0.000 0.889 105 L HN 0.362 nan 8.230 nan 0.000 0.432 106 D N -0.409 119.967 120.400 -0.041 0.000 2.392 106 D HA -0.094 4.546 4.640 -0.000 0.000 0.228 106 D C 1.714 177.967 176.300 -0.080 0.000 1.003 106 D CA 0.932 54.904 54.000 -0.047 0.000 0.917 106 D CB 0.187 40.969 40.800 -0.031 0.000 0.890 106 D HN 0.639 nan 8.370 nan 0.000 0.532 107 G N 1.145 109.876 108.800 -0.116 0.000 2.425 107 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.213 107 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.213 107 G C 1.734 176.460 174.900 -0.291 0.000 1.201 107 G CA 0.822 45.806 45.100 -0.193 0.000 0.799 107 G HN 0.296 nan 8.290 nan 0.000 0.534 108 A N 0.847 123.478 122.820 -0.315 0.000 1.902 108 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 108 A C 2.088 179.602 177.584 -0.117 0.000 1.181 108 A CA 2.238 54.100 52.037 -0.292 0.000 0.623 108 A CB -0.614 18.321 19.000 -0.108 0.000 0.818 108 A HN 0.345 nan 8.150 nan 0.000 0.443 109 D N -0.853 119.500 120.400 -0.077 0.000 2.182 109 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 109 D C 1.895 178.174 176.300 -0.034 0.000 0.986 109 D CA 1.820 55.799 54.000 -0.036 0.000 0.847 109 D CB -0.215 40.568 40.800 -0.028 0.000 0.942 109 D HN 0.359 nan 8.370 nan 0.000 0.467 110 T N -0.865 113.654 114.554 -0.059 0.000 2.698 110 T HA -0.162 4.188 4.350 -0.000 0.000 0.260 110 T C 2.133 176.820 174.700 -0.022 0.000 1.044 110 T CA 1.427 63.503 62.100 -0.041 0.000 1.149 110 T CB -0.876 67.959 68.868 -0.055 0.000 0.864 110 T HN 0.358 nan 8.240 nan 0.000 0.419 111 c N 1.444 120.016 118.600 -0.048 0.000 2.395 111 c HA -0.109 4.461 4.570 -0.000 0.000 0.287 111 c C 2.501 176.631 174.090 0.067 0.000 1.281 111 c CA 0.678 57.020 56.329 0.020 0.000 1.818 111 c CB -1.765 40.765 42.510 0.033 0.000 1.990 111 c HN 0.505 nan 8.230 nan 0.000 0.516 112 L N 0.048 121.297 121.223 0.043 0.000 2.007 112 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 112 L C 1.627 178.526 176.870 0.048 0.000 1.073 112 L CA 1.567 56.439 54.840 0.054 0.000 0.744 112 L CB -0.811 41.270 42.059 0.037 0.000 0.898 112 L HN 0.256 nan 8.230 nan 0.000 0.435 113 D N 0.326 120.744 120.400 0.030 0.000 2.652 113 D HA -0.009 4.631 4.640 -0.000 0.000 0.247 113 D C -0.091 176.226 176.300 0.028 0.000 1.232 113 D CA 0.547 54.562 54.000 0.025 0.000 0.863 113 D CB 0.160 40.968 40.800 0.013 0.000 1.023 113 D HN 0.310 nan 8.370 nan 0.000 0.474 114 D N -1.094 119.334 120.400 0.046 0.000 2.516 114 D HA -0.015 4.625 4.640 -0.000 0.000 0.241 114 D C 1.161 177.504 176.300 0.072 0.000 1.246 114 D CA 0.118 54.150 54.000 0.052 0.000 0.808 114 D CB 1.179 42.016 40.800 0.061 0.000 1.147 114 D HN 0.113 nan 8.370 nan 0.000 0.527 115 V N -1.402 118.560 119.914 0.081 0.000 3.070 115 V HA 0.208 4.328 4.120 -0.000 0.000 0.355 115 V C 1.513 177.641 176.094 0.057 0.000 1.400 115 V CA -0.477 61.879 62.300 0.093 0.000 1.170 115 V CB 0.416 32.357 31.823 0.196 0.000 1.169 115 V HN -0.089 nan 8.190 nan 0.000 0.554 116 K N 2.130 122.552 120.400 0.037 0.000 2.169 116 K HA -0.264 4.056 4.320 -0.000 0.000 0.213 116 K C 1.750 178.362 176.600 0.021 0.000 1.050 116 K CA 2.893 59.195 56.287 0.025 0.000 0.935 116 K CB -0.543 31.966 32.500 0.015 0.000 0.722 116 K HN 0.606 nan 8.250 nan 0.000 0.468 117 R N -2.146 118.363 120.500 0.014 0.000 3.969 117 R HA 0.373 4.713 4.340 -0.000 0.000 0.120 117 R C 0.738 177.039 176.300 0.002 0.000 0.681 117 R CA 0.201 56.306 56.100 0.009 0.000 1.259 117 R CB 0.078 30.380 30.300 0.002 0.000 1.619 117 R HN 0.024 nan 8.270 nan 0.000 0.452 118 L N 2.219 123.431 121.223 -0.018 0.000 4.244 118 L HA -0.415 3.925 4.340 -0.000 0.000 0.449 118 L C 0.220 177.071 176.870 -0.031 0.000 1.095 118 L CA 0.839 55.651 54.840 -0.047 0.000 0.983 118 L CB -0.873 41.134 42.059 -0.087 0.000 1.840 118 L HN 0.342 nan 8.230 nan 0.000 1.085 119 R N -1.548 118.944 120.500 -0.012 0.000 1.368 119 R HA -0.257 4.083 4.340 -0.000 0.000 0.041 119 R C 0.635 176.940 176.300 0.008 0.000 0.958 119 R CA 2.233 58.331 56.100 -0.005 0.000 1.925 119 R CB -1.573 28.720 30.300 -0.012 0.000 0.221 119 R HN 0.703 nan 8.270 nan 0.000 0.717 120 S N 0.862 116.568 115.700 0.009 0.000 2.516 120 S HA 0.585 5.055 4.470 -0.000 0.000 0.268 120 S C 0.060 174.700 174.600 0.066 0.000 1.251 120 S CA -0.368 57.851 58.200 0.031 0.000 1.153 120 S CB 1.155 64.371 63.200 0.027 0.000 1.009 120 S HN 0.664 nan 8.310 nan 0.000 0.479 121 V N -0.156 119.811 119.914 0.088 0.000 2.461 121 V HA 0.381 4.501 4.120 -0.000 0.000 0.275 121 V C 0.438 176.624 176.094 0.152 0.000 1.047 121 V CA -0.752 61.652 62.300 0.172 0.000 0.955 121 V CB 0.786 32.697 31.823 0.146 0.000 0.988 121 V HN 0.787 nan 8.190 nan 0.000 0.471 122 D N 4.120 124.641 120.400 0.201 0.000 2.518 122 D HA -0.097 4.543 4.640 -0.000 0.000 0.270 122 D C 1.469 177.785 176.300 0.027 0.000 1.338 122 D CA 1.227 55.273 54.000 0.075 0.000 0.983 122 D CB 1.086 41.881 40.800 -0.009 0.000 1.126 122 D HN 0.878 nan 8.370 nan 0.000 0.543 123 S N 2.865 118.581 115.700 0.027 0.000 2.399 123 S HA -0.275 4.195 4.470 -0.000 0.000 0.235 123 S C 1.950 176.548 174.600 -0.003 0.000 1.063 123 S CA 2.037 60.246 58.200 0.015 0.000 1.070 123 S CB 0.074 63.281 63.200 0.012 0.000 0.904 123 S HN 0.599 nan 8.310 nan 0.000 0.456 124 S N 0.458 116.145 115.700 -0.021 0.000 2.359 124 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 124 S C 1.916 176.487 174.600 -0.049 0.000 1.038 124 S CA 1.635 59.811 58.200 -0.040 0.000 1.051 124 S CB -0.861 62.303 63.200 -0.060 0.000 0.944 124 S HN 0.449 nan 8.310 nan 0.000 0.433 125 V N 1.775 121.643 119.914 -0.076 0.000 2.282 125 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 125 V C 2.354 178.445 176.094 -0.004 0.000 1.057 125 V CA 1.826 64.078 62.300 -0.081 0.000 1.032 125 V CB -0.960 30.774 31.823 -0.148 0.000 0.645 125 V HN 0.347 nan 8.190 nan 0.000 0.447 126 V N 0.670 120.593 119.914 0.014 0.000 2.255 126 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 126 V C 2.308 178.421 176.094 0.031 0.000 1.051 126 V CA 2.374 64.696 62.300 0.037 0.000 1.018 126 V CB -0.920 30.926 31.823 0.039 0.000 0.641 126 V HN 0.594 nan 8.190 nan 0.000 0.445 127 N N 0.581 119.291 118.700 0.017 0.000 2.120 127 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 127 N C 1.735 177.255 175.510 0.017 0.000 1.024 127 N CA 1.513 54.572 53.050 0.014 0.000 0.852 127 N CB -0.637 37.853 38.487 0.005 0.000 1.003 127 N HN 0.445 nan 8.380 nan 0.000 0.424 128 N N 0.868 119.571 118.700 0.006 0.000 2.104 128 N HA -0.047 4.693 4.740 -0.000 0.000 0.190 128 N C 1.709 177.254 175.510 0.057 0.000 1.024 128 N CA 0.992 54.047 53.050 0.007 0.000 0.853 128 N CB -0.298 38.164 38.487 -0.042 0.000 1.008 128 N HN 0.121 nan 8.380 nan 0.000 0.424 129 S N 0.517 116.273 115.700 0.093 0.000 2.368 129 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 129 S C 1.698 176.344 174.600 0.077 0.000 1.029 129 S CA 0.924 59.210 58.200 0.142 0.000 0.988 129 S CB -0.076 63.218 63.200 0.155 0.000 0.838 129 S HN 0.376 nan 8.310 nan 0.000 0.462 130 K N 0.737 121.169 120.400 0.053 0.000 2.097 130 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 130 K C 2.262 178.882 176.600 0.033 0.000 1.049 130 K CA 1.536 57.845 56.287 0.036 0.000 0.933 130 K CB -0.433 32.084 32.500 0.028 0.000 0.717 130 K HN 0.276 nan 8.250 nan 0.000 0.442 131 T N 1.766 116.340 114.554 0.034 0.000 2.701 131 T HA -0.047 4.303 4.350 -0.000 0.000 0.263 131 T C 1.922 176.644 174.700 0.037 0.000 1.040 131 T CA 0.936 63.053 62.100 0.029 0.000 1.147 131 T CB -0.156 68.725 68.868 0.022 0.000 0.865 131 T HN 0.121 nan 8.240 nan 0.000 0.426 132 I N 1.002 121.604 120.570 0.054 0.000 2.194 132 I HA -0.238 3.932 4.170 -0.000 0.000 0.246 132 I C 2.576 178.720 176.117 0.046 0.000 1.093 132 I CA 1.379 62.717 61.300 0.064 0.000 1.355 132 I CB -0.361 37.708 38.000 0.114 0.000 1.046 132 I HN 0.232 nan 8.210 nan 0.000 0.413 133 K N 0.577 121.000 120.400 0.038 0.000 2.097 133 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 133 K C 1.763 178.376 176.600 0.021 0.000 1.049 133 K CA 1.581 57.882 56.287 0.023 0.000 0.933 133 K CB -0.452 32.059 32.500 0.018 0.000 0.717 133 K HN 0.500 nan 8.250 nan 0.000 0.442 134 N N 0.823 119.537 118.700 0.023 0.000 2.058 134 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 134 N C 2.022 177.545 175.510 0.022 0.000 1.037 134 N CA 0.757 53.819 53.050 0.020 0.000 0.848 134 N CB -0.091 38.408 38.487 0.019 0.000 1.021 134 N HN 0.025 nan 8.380 nan 0.000 0.422 135 L N 0.621 121.860 121.223 0.026 0.000 1.989 135 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 135 L C 2.547 179.434 176.870 0.029 0.000 1.071 135 L CA 1.028 55.885 54.840 0.029 0.000 0.749 135 L CB -0.608 41.472 42.059 0.034 0.000 0.890 135 L HN 0.383 nan 8.230 nan 0.000 0.431 136 C N 0.155 119.473 119.300 0.030 0.000 2.403 136 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 136 C C 2.892 177.895 174.990 0.022 0.000 1.248 136 C CA 0.884 59.919 59.018 0.028 0.000 1.762 136 C CB -1.757 25.997 27.740 0.023 0.000 2.014 136 C HN 0.752 nan 8.230 nan 0.000 0.486 137 G N 0.451 109.262 108.800 0.018 0.000 2.440 137 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 137 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 137 G C 1.433 176.341 174.900 0.014 0.000 1.154 137 G CA 0.902 46.010 45.100 0.014 0.000 0.767 137 G HN 0.556 nan 8.290 nan 0.000 0.552 138 I N 1.410 121.990 120.570 0.016 0.000 2.179 138 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 138 I C 3.343 179.470 176.117 0.016 0.000 1.088 138 I CA 0.987 62.296 61.300 0.016 0.000 1.357 138 I CB -0.388 37.623 38.000 0.019 0.000 1.051 138 I HN 0.241 nan 8.210 nan 0.000 0.409 139 A N 1.233 124.066 122.820 0.022 0.000 1.917 139 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 139 A C 2.330 179.924 177.584 0.017 0.000 1.182 139 A CA 1.723 53.775 52.037 0.024 0.000 0.633 139 A CB -1.011 18.010 19.000 0.035 0.000 0.819 139 A HN 0.390 nan 8.150 nan 0.000 0.448 140 L N -0.823 120.409 121.223 0.015 0.000 1.970 140 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 140 L C 2.580 179.453 176.870 0.005 0.000 1.071 140 L CA 1.537 56.383 54.840 0.010 0.000 0.751 140 L CB -0.787 41.277 42.059 0.009 0.000 0.889 140 L HN 0.263 nan 8.230 nan 0.000 0.432 141 V N 0.309 120.226 119.914 0.004 0.000 2.278 141 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 141 V C 2.309 178.402 176.094 -0.002 0.000 1.062 141 V CA 2.246 64.546 62.300 0.001 0.000 1.038 141 V CB -0.409 31.416 31.823 0.002 0.000 0.646 141 V HN 0.335 nan 8.190 nan 0.000 0.447 142 I N 0.693 121.263 120.570 -0.000 0.000 2.202 142 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 142 I C 2.703 178.815 176.117 -0.009 0.000 1.091 142 I CA 1.721 63.019 61.300 -0.004 0.000 1.368 142 I CB -0.553 37.446 38.000 -0.002 0.000 1.058 142 I HN 0.508 nan 8.210 nan 0.000 0.410 143 S N 0.572 116.269 115.700 -0.006 0.000 2.402 143 S HA -0.249 4.221 4.470 -0.000 0.000 0.233 143 S C 1.540 176.130 174.600 -0.017 0.000 1.030 143 S CA 1.830 60.023 58.200 -0.011 0.000 1.003 143 S CB -1.029 62.170 63.200 -0.003 0.000 0.813 143 S HN 0.533 nan 8.310 nan 0.000 0.477 144 N N 0.377 119.069 118.700 -0.013 0.000 2.515 144 N HA 0.235 4.975 4.740 -0.000 0.000 0.185 144 N C 1.407 176.907 175.510 -0.016 0.000 1.109 144 N CA 0.701 53.742 53.050 -0.015 0.000 0.903 144 N CB -0.132 38.348 38.487 -0.011 0.000 0.969 144 N HN 0.475 nan 8.380 nan 0.000 0.450 145 M N 0.277 119.868 119.600 -0.016 0.000 2.414 145 M HA 0.160 4.640 4.480 -0.000 0.000 0.251 145 M C -0.123 176.165 176.300 -0.021 0.000 1.116 145 M CA 0.015 55.305 55.300 -0.017 0.000 1.056 145 M CB 0.577 33.168 32.600 -0.014 0.000 1.388 145 M HN 0.010 nan 8.290 nan 0.000 0.487 146 L N 2.197 123.406 121.223 -0.023 0.000 2.490 146 L HA 0.115 4.455 4.340 -0.000 0.000 0.274 146 L C -1.931 174.922 176.870 -0.028 0.000 1.201 146 L CA -1.670 53.153 54.840 -0.028 0.000 0.869 146 L CB -0.409 41.631 42.059 -0.032 0.000 1.123 146 L HN -0.180 nan 8.230 nan 0.000 0.484 147 P HA 0.038 nan 4.420 nan 0.000 0.260 147 P C -0.420 176.863 177.300 -0.028 0.000 1.185 147 P CA 0.158 63.242 63.100 -0.027 0.000 0.763 147 P CB 0.451 32.135 31.700 -0.027 0.000 0.776 148 R N 0.000 120.484 120.500 -0.026 0.000 2.786 148 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 148 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 148 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 148 R HN 0.000 nan 8.270 nan 0.000 0.535