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 1d2i_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIDITDYNHA DEILNPQLWK EIEETLLKXP LHVKASDQAS KVGSLIFDPV DATA SEQUENCE GTNQYIKDEL VPKHWKNNIP IPKRFDFLGT DIDFGKRDTL VEVQFSNYPF DATA SEQUENCE LLNNTVRSEL FHKSNXDIDE EGXKVAIIIT KGHXFPASNS SLYYEQAQNQ DATA SEQUENCE LNSLAEYNVF DVPIRLVGLI EDFETDIDIV STTYADKRYS RTITKRDTVK DATA SEQUENCE GKVIDTNTXX XXXRKRGTIV TY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.616 176.600 0.026 0.000 0.988 2 K CA 0.000 56.301 56.287 0.023 0.000 0.838 2 K CB 0.000 32.516 32.500 0.027 0.000 1.064 3 I N -1.926 118.660 120.570 0.027 0.000 2.894 3 I HA 0.631 4.800 4.170 -0.002 0.000 0.302 3 I C -1.642 174.477 176.117 0.003 0.000 1.188 3 I CA -0.659 60.649 61.300 0.014 0.000 1.014 3 I CB 2.538 40.579 38.000 0.068 0.000 1.242 3 I HN 0.512 nan 8.210 nan 0.000 0.430 4 D N 3.675 124.021 120.400 -0.090 0.000 2.619 4 D HA 0.733 5.372 4.640 -0.002 0.000 0.241 4 D C -1.343 174.934 176.300 -0.039 0.000 1.087 4 D CA -0.339 53.628 54.000 -0.054 0.000 0.851 4 D CB 2.426 43.190 40.800 -0.059 0.000 1.474 4 D HN 0.607 nan 8.370 nan 0.000 0.478 5 I N 1.756 122.379 120.570 0.088 0.000 2.608 5 I HA 0.416 4.585 4.170 -0.002 0.000 0.295 5 I C -0.553 175.632 176.117 0.113 0.000 1.049 5 I CA -0.517 60.838 61.300 0.092 0.000 1.063 5 I CB 2.487 40.471 38.000 -0.026 0.000 1.248 5 I HN 0.244 nan 8.210 nan 0.000 0.424 6 T N 3.397 118.020 114.554 0.114 0.000 2.879 6 T HA 0.363 4.712 4.350 -0.002 0.000 0.290 6 T C -1.138 173.412 174.700 -0.250 0.000 0.993 6 T CA -0.734 61.322 62.100 -0.074 0.000 0.975 6 T CB 1.379 70.221 68.868 -0.044 0.000 0.981 6 T HN 0.350 nan 8.240 nan 0.000 0.439 7 D N 1.750 121.902 120.400 -0.413 0.000 2.185 7 D HA 0.453 5.092 4.640 -0.002 0.000 0.247 7 D C -0.845 175.051 176.300 -0.673 0.000 1.027 7 D CA -0.172 53.595 54.000 -0.388 0.000 0.861 7 D CB 1.624 42.276 40.800 -0.247 0.000 1.202 7 D HN 0.417 nan 8.370 nan 0.000 0.453 8 Y N 0.312 120.590 120.300 -0.038 0.000 2.485 8 Y HA 0.204 4.753 4.550 -0.002 0.000 0.345 8 Y C 0.844 176.660 175.900 -0.140 0.000 0.998 8 Y CA -0.998 57.062 58.100 -0.067 0.000 1.059 8 Y CB 1.104 39.647 38.460 0.138 0.000 1.234 8 Y HN 0.238 nan 8.280 nan 0.000 0.461 9 N N 3.168 121.781 118.700 -0.144 0.000 2.716 9 N HA -0.254 4.485 4.740 -0.002 0.000 0.250 9 N C -0.674 174.791 175.510 -0.075 0.000 1.033 9 N CA 1.461 54.417 53.050 -0.158 0.000 0.727 9 N CB -1.270 37.167 38.487 -0.083 0.000 0.950 9 N HN 0.912 nan 8.380 nan 0.000 0.541 10 H N -3.707 115.341 119.070 -0.037 0.000 2.862 10 H HA -0.237 4.318 4.556 -0.002 0.000 0.290 10 H C 1.409 176.716 175.328 -0.034 0.000 1.211 10 H CA 1.012 57.036 56.048 -0.040 0.000 1.140 10 H CB -1.576 28.170 29.762 -0.028 0.000 1.341 10 H HN 0.585 nan 8.280 nan 0.000 0.392 11 A N 0.801 123.617 122.820 -0.007 0.000 2.070 11 A HA -0.200 4.119 4.320 -0.002 0.000 0.220 11 A C 2.256 179.812 177.584 -0.047 0.000 1.159 11 A CA 1.643 53.675 52.037 -0.009 0.000 0.656 11 A CB -0.108 18.881 19.000 -0.018 0.000 0.800 11 A HN 0.635 nan 8.150 nan 0.000 0.453 12 D N 0.754 121.113 120.400 -0.068 0.000 2.144 12 D HA -0.227 4.412 4.640 -0.002 0.000 0.199 12 D C 1.401 177.684 176.300 -0.028 0.000 0.984 12 D CA 1.598 55.545 54.000 -0.088 0.000 0.834 12 D CB -0.697 40.053 40.800 -0.084 0.000 0.955 12 D HN 0.768 nan 8.370 nan 0.000 0.465 13 E N 0.114 120.327 120.200 0.022 0.000 2.340 13 E HA 0.141 4.490 4.350 -0.002 0.000 0.194 13 E C 2.379 179.002 176.600 0.038 0.000 0.996 13 E CA 0.006 56.425 56.400 0.032 0.000 0.869 13 E CB 0.020 29.744 29.700 0.039 0.000 0.835 13 E HN 0.288 nan 8.360 nan 0.000 0.493 14 I N 1.082 121.680 120.570 0.047 0.000 2.585 14 I HA -0.038 4.131 4.170 -0.002 0.000 0.254 14 I C 0.993 177.145 176.117 0.058 0.000 1.129 14 I CA -0.189 61.143 61.300 0.054 0.000 1.455 14 I CB 0.192 38.231 38.000 0.065 0.000 1.111 14 I HN 0.117 nan 8.210 nan 0.000 0.433 15 L N 2.441 123.693 121.223 0.047 0.000 2.499 15 L HA 0.014 4.353 4.340 -0.002 0.000 0.273 15 L C 0.606 177.540 176.870 0.107 0.000 1.195 15 L CA 0.556 55.442 54.840 0.078 0.000 0.882 15 L CB -0.163 41.917 42.059 0.035 0.000 1.133 15 L HN 0.178 nan 8.230 nan 0.000 0.483 16 N N 6.079 124.864 118.700 0.141 0.000 2.452 16 N HA 0.037 4.777 4.740 -0.002 0.000 0.266 16 N C -1.911 173.719 175.510 0.199 0.000 1.209 16 N CA -0.990 52.145 53.050 0.142 0.000 0.929 16 N CB 1.329 39.892 38.487 0.126 0.000 1.063 16 N HN 0.482 nan 8.380 nan 0.000 0.472 17 P HA -0.153 nan 4.420 nan 0.000 0.216 17 P C 1.147 178.584 177.300 0.229 0.000 1.150 17 P CA 1.177 64.411 63.100 0.223 0.000 0.837 17 P CB 0.299 32.091 31.700 0.154 0.000 0.786 18 Q N -0.180 119.720 119.800 0.166 0.000 2.079 18 Q HA -0.113 4.226 4.340 -0.002 0.000 0.200 18 Q C 1.983 178.098 176.000 0.191 0.000 0.974 18 Q CA 1.595 57.481 55.803 0.140 0.000 0.840 18 Q CB -1.234 27.562 28.738 0.098 0.000 0.898 18 Q HN 0.173 nan 8.270 nan 0.000 0.430 19 L N -0.736 120.635 121.223 0.247 0.000 2.056 19 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 19 L C 2.368 179.507 176.870 0.449 0.000 1.078 19 L CA 1.388 56.466 54.840 0.397 0.000 0.749 19 L CB -0.794 41.487 42.059 0.370 0.000 0.901 19 L HN 0.516 nan 8.230 nan 0.000 0.433 20 W N 1.904 123.317 121.300 0.188 0.000 2.358 20 W HA -0.240 4.420 4.660 -0.001 0.000 0.303 20 W C 2.475 179.042 176.519 0.079 0.000 1.208 20 W CA 1.367 58.782 57.345 0.116 0.000 1.274 20 W CB -0.047 29.464 29.460 0.085 0.000 1.138 20 W HN 0.106 nan 8.180 nan 0.000 0.515 21 K N 1.418 121.754 120.400 -0.106 0.000 2.103 21 K HA -0.244 4.075 4.320 -0.002 0.000 0.207 21 K C 1.593 178.049 176.600 -0.239 0.000 1.048 21 K CA 2.149 58.297 56.287 -0.232 0.000 0.930 21 K CB -0.557 31.923 32.500 -0.033 0.000 0.716 21 K HN 0.346 nan 8.250 nan 0.000 0.444 22 E N 0.194 120.351 120.200 -0.072 0.000 2.106 22 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 22 E C 2.063 178.505 176.600 -0.263 0.000 0.984 22 E CA 0.861 57.237 56.400 -0.038 0.000 0.806 22 E CB 0.018 29.885 29.700 0.279 0.000 0.750 22 E HN 0.259 nan 8.360 nan 0.000 0.458 23 I N 1.066 121.393 120.570 -0.406 0.000 2.277 23 I HA -0.170 3.999 4.170 -0.002 0.000 0.243 23 I C 2.487 178.235 176.117 -0.615 0.000 1.094 23 I CA 1.156 62.114 61.300 -0.569 0.000 1.393 23 I CB -0.982 36.723 38.000 -0.492 0.000 1.078 23 I HN 0.148 nan 8.210 nan 0.000 0.417 24 E N 1.515 121.137 120.200 -0.962 0.000 2.085 24 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 24 E C 2.058 178.415 176.600 -0.406 0.000 0.994 24 E CA 1.682 57.574 56.400 -0.847 0.000 0.801 24 E CB 0.003 29.015 29.700 -1.145 0.000 0.743 24 E HN 0.630 nan 8.360 nan 0.000 0.453 25 E N -0.490 119.514 120.200 -0.327 0.000 2.153 25 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 25 E C 1.870 178.391 176.600 -0.131 0.000 0.988 25 E CA 1.519 57.811 56.400 -0.180 0.000 0.811 25 E CB -0.245 29.375 29.700 -0.133 0.000 0.746 25 E HN 0.098 nan 8.360 nan 0.000 0.466 26 T N 1.844 116.299 114.554 -0.164 0.000 2.737 26 T HA -0.037 4.312 4.350 -0.002 0.000 0.265 26 T C 1.913 176.594 174.700 -0.032 0.000 1.038 26 T CA 1.260 63.313 62.100 -0.078 0.000 1.144 26 T CB -0.173 68.602 68.868 -0.155 0.000 0.866 26 T HN 0.140 nan 8.240 nan 0.000 0.434 27 L N 0.485 121.639 121.223 -0.114 0.000 2.093 27 L HA 0.000 4.339 4.340 -0.002 0.000 0.208 27 L C 2.440 179.267 176.870 -0.071 0.000 1.085 27 L CA 1.012 55.805 54.840 -0.079 0.000 0.755 27 L CB -0.663 41.348 42.059 -0.080 0.000 0.904 27 L HN 0.243 nan 8.230 nan 0.000 0.435 28 L N 0.028 121.202 121.223 -0.081 0.000 2.141 28 L HA -0.123 4.216 4.340 -0.002 0.000 0.209 28 L C 1.643 178.484 176.870 -0.048 0.000 1.094 28 L CA 0.860 55.665 54.840 -0.058 0.000 0.763 28 L CB -0.419 41.605 42.059 -0.059 0.000 0.908 28 L HN 0.340 nan 8.230 nan 0.000 0.437 32 L N 1.987 123.012 121.223 -0.330 0.000 2.462 32 L HA 0.256 4.595 4.340 -0.002 0.000 0.272 32 L C -0.362 176.226 176.870 -0.470 0.000 1.166 32 L CA 0.693 55.312 54.840 -0.369 0.000 0.880 32 L CB -0.404 41.464 42.059 -0.319 0.000 1.142 32 L HN 0.297 nan 8.230 nan 0.000 0.473 33 H N 3.907 122.638 119.070 -0.565 0.000 2.467 33 H HA 0.638 5.193 4.556 -0.002 0.000 0.326 33 H C -0.314 174.697 175.328 -0.529 0.000 1.094 33 H CA -0.006 55.754 56.048 -0.481 0.000 1.253 33 H CB 1.437 30.924 29.762 -0.458 0.000 1.439 33 H HN 0.604 nan 8.280 nan 0.000 0.479 34 V N 0.606 120.377 119.914 -0.239 0.000 3.102 34 V HA 0.829 4.948 4.120 -0.002 0.000 0.312 34 V C -0.665 175.375 176.094 -0.091 0.000 1.135 34 V CA -1.090 61.095 62.300 -0.193 0.000 1.022 34 V CB 2.207 33.936 31.823 -0.158 0.000 1.056 34 V HN 0.930 nan 8.190 nan 0.000 0.436 35 K N 1.769 122.141 120.400 -0.046 0.000 2.533 35 K HA 0.925 5.244 4.320 -0.002 0.000 0.284 35 K C -0.760 175.844 176.600 0.006 0.000 1.025 35 K CA -0.288 56.007 56.287 0.013 0.000 0.900 35 K CB 1.681 34.260 32.500 0.131 0.000 1.519 35 K HN 1.531 nan 8.250 nan 0.000 0.432 36 A N 0.805 123.636 122.820 0.018 0.000 2.363 36 A HA 0.414 4.733 4.320 -0.002 0.000 0.270 36 A C -0.015 177.573 177.584 0.006 0.000 1.121 36 A CA -0.232 51.809 52.037 0.007 0.000 0.800 36 A CB 0.519 19.522 19.000 0.005 0.000 1.052 36 A HN 0.623 nan 8.150 nan 0.000 0.493 37 S N 0.034 115.735 115.700 0.002 0.000 2.585 37 S HA 0.206 4.676 4.470 -0.002 0.000 0.273 37 S C 0.277 174.869 174.600 -0.012 0.000 1.339 37 S CA -0.028 58.170 58.200 -0.004 0.000 1.028 37 S CB 0.698 63.899 63.200 0.003 0.000 0.906 37 S HN 0.685 nan 8.310 nan 0.000 0.528 38 D N 1.492 121.876 120.400 -0.027 0.000 2.501 38 D HA 0.154 4.793 4.640 -0.002 0.000 0.224 38 D C 0.199 176.486 176.300 -0.022 0.000 1.202 38 D CA -0.144 53.837 54.000 -0.031 0.000 0.829 38 D CB 0.229 40.994 40.800 -0.057 0.000 1.023 38 D HN 0.625 nan 8.370 nan 0.000 0.499 39 Q N -0.021 119.773 119.800 -0.011 0.000 2.352 39 Q HA 0.309 4.648 4.340 -0.002 0.000 0.260 39 Q C 1.247 177.249 176.000 0.004 0.000 0.976 39 Q CA 0.003 55.806 55.803 0.000 0.000 0.881 39 Q CB 1.446 30.189 28.738 0.009 0.000 1.235 39 Q HN 0.191 nan 8.270 nan 0.000 0.419 40 A N 2.728 125.553 122.820 0.008 0.000 1.917 40 A HA -0.226 4.093 4.320 -0.002 0.000 0.219 40 A C 1.843 179.432 177.584 0.009 0.000 1.182 40 A CA 2.244 54.286 52.037 0.009 0.000 0.633 40 A CB -0.704 18.304 19.000 0.012 0.000 0.819 40 A HN 0.861 nan 8.150 nan 0.000 0.448 41 S N -0.898 114.808 115.700 0.010 0.000 2.593 41 S HA 0.131 4.600 4.470 -0.002 0.000 0.217 41 S C 0.708 175.313 174.600 0.008 0.000 0.966 41 S CA 0.464 58.670 58.200 0.009 0.000 0.914 41 S CB -0.208 62.998 63.200 0.011 0.000 0.776 41 S HN 0.757 nan 8.310 nan 0.000 0.523 42 K N 0.298 120.702 120.400 0.007 0.000 3.099 42 K HA 0.340 4.660 4.320 -0.002 0.000 0.197 42 K C -0.876 175.727 176.600 0.004 0.000 1.114 42 K CA -0.479 55.812 56.287 0.006 0.000 1.024 42 K CB 0.311 32.815 32.500 0.008 0.000 0.711 42 K HN 0.081 nan 8.250 nan 0.000 0.432 43 V N 1.709 121.625 119.914 0.003 0.000 2.540 43 V HA 0.141 4.261 4.120 -0.002 0.000 0.297 43 V C 1.482 177.577 176.094 0.001 0.000 1.024 43 V CA 1.743 64.043 62.300 0.000 0.000 1.105 43 V CB 0.367 32.190 31.823 0.000 0.000 0.938 43 V HN 0.903 nan 8.190 nan 0.000 0.482 44 G N 3.866 112.665 108.800 -0.000 0.000 2.241 44 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.244 44 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.244 44 G C 0.438 175.337 174.900 -0.001 0.000 0.998 44 G CA 0.196 45.295 45.100 -0.001 0.000 0.621 44 G HN 1.301 nan 8.290 nan 0.000 0.519 45 S N 0.841 116.542 115.700 0.002 0.000 2.572 45 S HA 0.606 5.075 4.470 -0.002 0.000 0.279 45 S C 0.511 175.112 174.600 0.002 0.000 1.341 45 S CA -0.472 57.730 58.200 0.003 0.000 1.043 45 S CB 1.245 64.449 63.200 0.007 0.000 0.887 45 S HN 0.721 nan 8.310 nan 0.000 0.516 46 L N 3.046 124.268 121.223 -0.001 0.000 2.331 46 L HA 0.532 4.871 4.340 -0.002 0.000 0.278 46 L C 0.236 177.113 176.870 0.013 0.000 1.106 46 L CA -0.547 54.289 54.840 -0.006 0.000 0.824 46 L CB 0.226 42.270 42.059 -0.024 0.000 1.142 46 L HN 0.747 nan 8.230 nan 0.000 0.443 47 I N -0.962 119.616 120.570 0.013 0.000 3.042 47 I HA 0.479 4.648 4.170 -0.002 0.000 0.310 47 I C -0.556 175.581 176.117 0.034 0.000 1.117 47 I CA -1.013 60.317 61.300 0.050 0.000 1.003 47 I CB 1.933 39.965 38.000 0.054 0.000 1.228 47 I HN 0.276 nan 8.210 nan 0.000 0.443 48 F N 2.762 122.660 119.950 -0.086 0.000 2.608 48 F HA 0.126 4.653 4.527 -0.000 0.000 0.380 48 F C 0.300 175.997 175.800 -0.172 0.000 1.083 48 F CA 0.431 58.311 58.000 -0.201 0.000 1.266 48 F CB 0.279 39.131 39.000 -0.246 0.000 1.076 48 F HN 0.586 nan 8.300 nan 0.000 0.574 49 D N 8.862 128.895 120.400 -0.612 0.000 2.412 49 D HA 0.254 4.893 4.640 -0.002 0.000 0.224 49 D C -1.832 174.202 176.300 -0.443 0.000 1.093 49 D CA -2.578 51.224 54.000 -0.331 0.000 0.850 49 D CB 1.296 41.996 40.800 -0.167 0.000 1.046 49 D HN 0.238 nan 8.370 nan 0.000 0.507 50 P HA -0.105 nan 4.420 nan 0.000 0.222 50 P C 1.467 178.787 177.300 0.033 0.000 1.153 50 P CA 0.233 63.332 63.100 -0.001 0.000 0.798 50 P CB 0.605 32.443 31.700 0.230 0.000 0.796 51 V N 1.081 120.960 119.914 -0.059 0.000 2.270 51 V HA -0.143 3.976 4.120 -0.002 0.000 0.245 51 V C 2.931 179.004 176.094 -0.035 0.000 1.043 51 V CA 2.604 64.856 62.300 -0.079 0.000 1.014 51 V CB -1.879 29.760 31.823 -0.307 0.000 0.645 51 V HN 0.157 nan 8.190 nan 0.000 0.447 52 G N -0.648 108.139 108.800 -0.022 0.000 2.422 52 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.218 52 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.218 52 G C 1.688 176.268 174.900 -0.534 0.000 1.146 52 G CA 1.566 46.602 45.100 -0.107 0.000 0.769 52 G HN 0.481 nan 8.290 nan 0.000 0.547 53 T N 1.228 115.463 114.554 -0.531 0.000 2.737 53 T HA -0.113 4.236 4.350 -0.002 0.000 0.265 53 T C 2.347 177.038 174.700 -0.015 0.000 1.038 53 T CA 1.094 62.931 62.100 -0.438 0.000 1.144 53 T CB -0.250 68.430 68.868 -0.315 0.000 0.866 53 T HN 0.183 nan 8.240 nan 0.000 0.434 54 N N 0.887 119.669 118.700 0.136 0.000 2.120 54 N HA -0.112 4.627 4.740 -0.002 0.000 0.188 54 N C 2.060 177.647 175.510 0.128 0.000 1.024 54 N CA 1.163 54.328 53.050 0.191 0.000 0.852 54 N CB -0.311 38.278 38.487 0.171 0.000 1.003 54 N HN 0.334 nan 8.380 nan 0.000 0.424 55 Q N -0.008 119.829 119.800 0.063 0.000 2.119 55 Q HA -0.114 4.225 4.340 -0.002 0.000 0.201 55 Q C 1.874 177.909 176.000 0.059 0.000 0.972 55 Q CA 1.199 57.039 55.803 0.062 0.000 0.847 55 Q CB -0.512 28.258 28.738 0.054 0.000 0.903 55 Q HN 0.443 nan 8.270 nan 0.000 0.433 56 Y N 0.088 120.329 120.300 -0.098 0.000 2.145 56 Y HA -0.193 4.356 4.550 -0.002 0.000 0.286 56 Y C 1.756 177.622 175.900 -0.057 0.000 1.145 56 Y CA 1.938 59.992 58.100 -0.077 0.000 1.148 56 Y CB -0.218 38.157 38.460 -0.141 0.000 0.981 56 Y HN 0.157 nan 8.280 nan 0.000 0.507 57 I N 0.317 121.010 120.570 0.205 0.000 2.226 57 I HA -0.334 3.835 4.170 -0.002 0.000 0.245 57 I C 2.586 178.652 176.117 -0.085 0.000 1.100 57 I CA 1.839 63.165 61.300 0.043 0.000 1.374 57 I CB -0.451 37.572 38.000 0.038 0.000 1.057 57 I HN 0.180 nan 8.210 nan 0.000 0.413 58 K N 0.906 121.374 120.400 0.113 0.000 2.026 58 K HA -0.232 4.087 4.320 -0.002 0.000 0.208 58 K C 1.603 178.227 176.600 0.040 0.000 1.048 58 K CA 1.946 58.369 56.287 0.227 0.000 0.929 58 K CB -0.056 32.598 32.500 0.257 0.000 0.713 58 K HN 0.209 nan 8.250 nan 0.000 0.439 59 D N 0.682 121.052 120.400 -0.050 0.000 2.263 59 D HA -0.125 4.514 4.640 -0.002 0.000 0.208 59 D C 1.692 177.885 176.300 -0.180 0.000 0.971 59 D CA 0.900 54.830 54.000 -0.116 0.000 0.867 59 D CB 0.128 40.830 40.800 -0.164 0.000 0.929 59 D HN 0.342 nan 8.370 nan 0.000 0.492 60 E N -0.129 119.926 120.200 -0.242 0.000 2.102 60 E HA 0.059 4.408 4.350 -0.002 0.000 0.190 60 E C 2.360 178.848 176.600 -0.188 0.000 0.971 60 E CA 0.114 56.370 56.400 -0.240 0.000 0.821 60 E CB 0.179 29.717 29.700 -0.270 0.000 0.777 60 E HN 0.308 nan 8.360 nan 0.000 0.460 61 L N 0.650 121.728 121.223 -0.242 0.000 2.179 61 L HA -0.057 4.282 4.340 -0.002 0.000 0.208 61 L C 2.482 179.361 176.870 0.015 0.000 1.096 61 L CA 0.343 55.038 54.840 -0.243 0.000 0.779 61 L CB -0.251 41.388 42.059 -0.700 0.000 0.922 61 L HN -0.039 nan 8.230 nan 0.000 0.443 62 V N 0.632 120.569 119.914 0.039 0.000 2.343 62 V HA -0.147 3.972 4.120 -0.002 0.000 0.247 62 V C -0.260 175.816 176.094 -0.030 0.000 1.051 62 V CA 1.859 64.217 62.300 0.096 0.000 1.036 62 V CB -1.382 30.508 31.823 0.112 0.000 0.654 62 V HN 0.332 nan 8.190 nan 0.000 0.451 63 P HA -0.086 nan 4.420 nan 0.000 0.226 63 P C 1.140 178.240 177.300 -0.334 0.000 1.153 63 P CA 1.127 64.118 63.100 -0.183 0.000 0.777 63 P CB -0.052 31.578 31.700 -0.117 0.000 0.794 64 K N -1.324 118.976 120.400 -0.166 0.000 2.437 64 K HA 0.056 4.375 4.320 -0.002 0.000 0.198 64 K C -0.265 176.313 176.600 -0.036 0.000 1.024 64 K CA -0.025 56.223 56.287 -0.064 0.000 1.148 64 K CB -0.264 32.334 32.500 0.163 0.000 0.860 64 K HN 0.218 nan 8.250 nan 0.000 0.515 65 H N -2.381 116.756 119.070 0.113 0.000 2.969 65 H HA -0.147 4.409 4.556 -0.001 0.000 0.269 65 H C -1.110 174.192 175.328 -0.043 0.000 1.230 65 H CA 0.721 56.781 56.048 0.019 0.000 1.123 65 H CB -2.169 27.558 29.762 -0.059 0.000 1.289 65 H HN 0.272 nan 8.280 nan 0.000 0.364 66 W N 2.556 123.897 121.300 0.067 0.000 2.332 66 W HA 0.354 5.013 4.660 -0.002 0.000 0.306 66 W C 0.737 177.367 176.519 0.185 0.000 1.149 66 W CA -0.401 57.012 57.345 0.114 0.000 1.271 66 W CB 0.701 30.187 29.460 0.043 0.000 1.243 66 W HN -0.100 nan 8.180 nan 0.000 0.459 67 K N 3.067 123.648 120.400 0.301 0.000 2.350 67 K HA 0.050 4.370 4.320 -0.002 0.000 0.279 67 K C 0.233 176.990 176.600 0.262 0.000 1.027 67 K CA -0.353 56.068 56.287 0.223 0.000 0.969 67 K CB 0.705 33.271 32.500 0.111 0.000 0.954 67 K HN 0.450 nan 8.250 nan 0.000 0.474 68 N N 2.462 121.247 118.700 0.142 0.000 2.443 68 N HA 0.043 4.782 4.740 -0.002 0.000 0.295 68 N C -0.845 174.581 175.510 -0.141 0.000 1.076 68 N CA -0.159 52.831 53.050 -0.101 0.000 0.919 68 N CB 0.605 39.058 38.487 -0.057 0.000 1.176 68 N HN 0.650 nan 8.380 nan 0.000 0.487 69 N N 1.632 120.181 118.700 -0.250 0.000 2.696 69 N HA -0.190 4.549 4.740 -0.002 0.000 0.256 69 N C -0.588 174.869 175.510 -0.087 0.000 1.031 69 N CA 0.045 53.000 53.050 -0.159 0.000 0.730 69 N CB -0.904 37.504 38.487 -0.132 0.000 0.894 69 N HN 0.558 nan 8.380 nan 0.000 0.544 70 I N 1.622 122.150 120.570 -0.071 0.000 2.618 70 I HA 0.085 4.254 4.170 -0.002 0.000 0.284 70 I C -1.464 174.616 176.117 -0.061 0.000 1.146 70 I CA -1.337 59.935 61.300 -0.047 0.000 1.425 70 I CB 0.343 38.322 38.000 -0.035 0.000 1.383 70 I HN 0.013 nan 8.210 nan 0.000 0.562 71 P HA 0.146 nan 4.420 nan 0.000 0.271 71 P C -0.510 176.748 177.300 -0.071 0.000 1.216 71 P CA 0.026 63.095 63.100 -0.052 0.000 0.776 71 P CB 0.795 32.472 31.700 -0.039 0.000 0.881 72 I N 4.873 125.403 120.570 -0.066 0.000 2.395 72 I HA 0.173 4.342 4.170 -0.002 0.000 0.289 72 I C -1.775 174.317 176.117 -0.041 0.000 1.023 72 I CA -2.316 58.935 61.300 -0.083 0.000 1.350 72 I CB 0.540 38.514 38.000 -0.043 0.000 1.409 72 I HN 0.177 nan 8.210 nan 0.000 0.507 73 P HA -0.039 nan 4.420 nan 0.000 0.266 73 P C 0.206 177.433 177.300 -0.121 0.000 1.193 73 P CA -0.231 62.834 63.100 -0.058 0.000 0.770 73 P CB 0.382 32.062 31.700 -0.034 0.000 0.836 74 K N 4.174 124.501 120.400 -0.122 0.000 2.113 74 K HA -0.211 4.108 4.320 -0.002 0.000 0.208 74 K C 1.540 178.030 176.600 -0.185 0.000 1.047 74 K CA 1.741 57.959 56.287 -0.115 0.000 0.928 74 K CB -0.780 31.673 32.500 -0.079 0.000 0.716 74 K HN 0.563 nan 8.250 nan 0.000 0.446 75 R N 0.082 120.363 120.500 -0.366 0.000 2.293 75 R HA -0.035 4.304 4.340 -0.002 0.000 0.219 75 R C 0.523 176.432 176.300 -0.652 0.000 1.091 75 R CA 0.972 56.762 56.100 -0.515 0.000 1.004 75 R CB -0.299 29.572 30.300 -0.715 0.000 0.865 75 R HN 0.145 nan 8.270 nan 0.000 0.469 76 F N 1.806 121.701 119.950 -0.092 0.000 2.764 76 F HA 0.173 4.699 4.527 -0.002 0.000 0.310 76 F C 0.826 176.273 175.800 -0.587 0.000 1.124 76 F CA -1.504 56.240 58.000 -0.427 0.000 1.252 76 F CB 0.405 39.295 39.000 -0.184 0.000 1.010 76 F HN 0.017 nan 8.300 nan 0.000 0.518 77 D N 0.508 120.775 120.400 -0.221 0.000 2.265 77 D HA -0.269 4.370 4.640 -0.002 0.000 0.208 77 D C 1.650 177.900 176.300 -0.083 0.000 0.977 77 D CA 1.054 54.994 54.000 -0.102 0.000 0.871 77 D CB -1.047 39.747 40.800 -0.010 0.000 0.925 77 D HN 0.416 nan 8.370 nan 0.000 0.485 78 F N -0.496 119.517 119.950 0.105 0.000 2.604 78 F HA 0.229 4.755 4.527 -0.001 0.000 0.298 78 F C 1.792 177.651 175.800 0.098 0.000 1.131 78 F CA 0.051 58.101 58.000 0.082 0.000 1.457 78 F CB -0.660 38.381 39.000 0.068 0.000 1.095 78 F HN -0.095 nan 8.300 nan 0.000 0.574 79 L N 0.365 121.373 121.223 -0.358 0.000 2.567 79 L HA 0.503 4.842 4.340 -0.002 0.000 0.225 79 L C 1.050 177.937 176.870 0.029 0.000 1.119 79 L CA 0.396 55.173 54.840 -0.105 0.000 0.871 79 L CB -0.354 41.630 42.059 -0.124 0.000 1.036 79 L HN 0.483 nan 8.230 nan 0.000 0.459 80 G N -0.796 108.019 108.800 0.024 0.000 2.369 80 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.295 80 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.295 80 G C 0.218 175.142 174.900 0.040 0.000 1.298 80 G CA -0.027 45.110 45.100 0.061 0.000 0.940 80 G HN -0.046 nan 8.290 nan 0.000 0.536 81 T N -2.996 111.578 114.554 0.034 0.000 3.039 81 T HA 0.443 4.792 4.350 -0.002 0.000 0.250 81 T C 0.453 175.150 174.700 -0.006 0.000 1.052 81 T CA 1.885 63.991 62.100 0.009 0.000 1.125 81 T CB -0.024 68.846 68.868 0.004 0.000 0.908 81 T HN 1.393 nan 8.240 nan 0.000 0.473 82 D N 0.795 121.195 120.400 -0.001 0.000 2.639 82 D HA 0.464 5.103 4.640 -0.002 0.000 0.271 82 D C -0.951 175.338 176.300 -0.018 0.000 1.254 82 D CA -1.153 52.830 54.000 -0.029 0.000 0.810 82 D CB 0.791 41.559 40.800 -0.053 0.000 1.351 82 D HN 0.532 nan 8.370 nan 0.000 0.427 83 I N -2.170 118.373 120.570 -0.045 0.000 2.562 83 I HA 0.536 4.705 4.170 -0.002 0.000 0.301 83 I C -0.079 175.975 176.117 -0.106 0.000 1.003 83 I CA -0.806 60.483 61.300 -0.020 0.000 1.127 83 I CB 1.869 39.877 38.000 0.014 0.000 1.304 83 I HN 0.064 nan 8.210 nan 0.000 0.446 84 D N 3.537 123.852 120.400 -0.142 0.000 2.103 84 D HA -0.034 4.605 4.640 -0.002 0.000 0.190 84 D C -0.183 175.694 176.300 -0.704 0.000 0.997 84 D CA 2.360 56.115 54.000 -0.408 0.000 0.833 84 D CB -0.083 40.535 40.800 -0.304 0.000 0.961 84 D HN 0.454 nan 8.370 nan 0.000 0.447 85 F N -1.899 118.102 119.950 0.086 0.000 2.645 85 F HA 0.607 5.132 4.527 -0.002 0.000 0.310 85 F C 0.497 176.449 175.800 0.253 0.000 1.102 85 F CA -0.972 57.133 58.000 0.175 0.000 0.952 85 F CB 2.521 41.640 39.000 0.199 0.000 1.326 85 F HN -0.131 nan 8.300 nan 0.000 0.456 86 G N 1.231 110.334 108.800 0.504 0.000 2.720 86 G HA2 0.614 4.573 3.960 -0.002 0.000 0.295 86 G HA3 0.614 4.573 3.960 -0.002 0.000 0.295 86 G C -2.347 172.635 174.900 0.137 0.000 1.437 86 G CA -0.873 44.431 45.100 0.340 0.000 0.886 86 G HN 0.635 nan 8.290 nan 0.000 0.509 87 K N 0.939 121.241 120.400 -0.163 0.000 2.565 87 K HA 0.500 4.819 4.320 -0.002 0.000 0.251 87 K C 0.726 177.129 176.600 -0.327 0.000 0.956 87 K CA -0.739 55.226 56.287 -0.537 0.000 0.809 87 K CB 1.201 32.741 32.500 -1.599 0.000 1.267 87 K HN 0.632 nan 8.250 nan 0.000 0.438 88 R N 1.123 121.496 120.500 -0.211 0.000 3.869 88 R HA -0.228 4.111 4.340 -0.002 0.000 0.424 88 R C 0.127 176.401 176.300 -0.044 0.000 0.241 88 R CA 2.192 58.225 56.100 -0.111 0.000 1.351 88 R CB -1.801 28.434 30.300 -0.108 0.000 0.979 88 R HN 1.016 nan 8.270 nan 0.000 0.572 89 D N 1.215 121.613 120.400 -0.005 0.000 2.388 89 D HA 0.168 4.807 4.640 -0.002 0.000 0.221 89 D C -0.367 175.985 176.300 0.087 0.000 1.133 89 D CA 0.037 54.063 54.000 0.044 0.000 0.831 89 D CB 0.214 41.049 40.800 0.058 0.000 0.962 89 D HN 0.288 nan 8.370 nan 0.000 0.502 90 T N 1.093 115.706 114.554 0.098 0.000 2.792 90 T HA 0.440 4.789 4.350 -0.002 0.000 0.280 90 T C -0.349 174.516 174.700 0.275 0.000 0.990 90 T CA -0.765 61.455 62.100 0.200 0.000 0.960 90 T CB 1.969 71.005 68.868 0.280 0.000 0.939 90 T HN 0.179 nan 8.240 nan 0.000 0.439 91 L N 3.863 125.240 121.223 0.257 0.000 2.334 91 L HA 0.873 5.212 4.340 -0.002 0.000 0.275 91 L C -1.313 175.729 176.870 0.287 0.000 1.036 91 L CA -0.690 54.310 54.840 0.266 0.000 0.807 91 L CB 1.044 43.231 42.059 0.214 0.000 1.231 91 L HN 0.375 nan 8.230 nan 0.000 0.438 92 V N 3.682 123.777 119.914 0.302 0.000 2.577 92 V HA 0.509 4.628 4.120 -0.002 0.000 0.303 92 V C -0.811 175.407 176.094 0.206 0.000 1.042 92 V CA -0.680 61.764 62.300 0.239 0.000 0.872 92 V CB 1.793 33.738 31.823 0.203 0.000 0.998 92 V HN 0.719 nan 8.190 nan 0.000 0.423 93 E N 3.151 123.420 120.200 0.114 0.000 2.187 93 E HA 0.536 4.885 4.350 -0.002 0.000 0.268 93 E C -1.216 175.366 176.600 -0.031 0.000 0.896 93 E CA -0.567 55.854 56.400 0.036 0.000 0.766 93 E CB 2.707 32.408 29.700 0.002 0.000 1.142 93 E HN 0.370 nan 8.360 nan 0.000 0.408 94 V N 3.236 123.088 119.914 -0.103 0.000 2.347 94 V HA 0.198 4.317 4.120 -0.002 0.000 0.280 94 V C -0.238 175.540 176.094 -0.526 0.000 1.021 94 V CA -0.623 61.490 62.300 -0.312 0.000 0.847 94 V CB 1.332 33.029 31.823 -0.210 0.000 0.990 94 V HN 0.457 nan 8.190 nan 0.000 0.444 95 Q N 4.075 123.493 119.800 -0.636 0.000 2.454 95 Q HA 0.510 4.849 4.340 -0.002 0.000 0.255 95 Q C -0.853 174.918 176.000 -0.382 0.000 1.034 95 Q CA -0.223 55.303 55.803 -0.460 0.000 0.736 95 Q CB 0.869 29.487 28.738 -0.201 0.000 1.210 95 Q HN 0.595 nan 8.270 nan 0.000 0.500 96 F N -0.231 119.716 119.950 -0.005 0.000 2.661 96 F HA 0.387 4.913 4.527 -0.002 0.000 0.306 96 F C 1.075 176.901 175.800 0.043 0.000 1.094 96 F CA -0.344 57.675 58.000 0.031 0.000 1.254 96 F CB 0.261 39.317 39.000 0.093 0.000 1.040 96 F HN 0.369 nan 8.300 nan 0.000 0.562 97 S N 0.603 116.373 115.700 0.116 0.000 2.598 97 S HA 0.196 4.665 4.470 -0.002 0.000 0.267 97 S C 0.367 175.120 174.600 0.255 0.000 1.189 97 S CA -0.565 57.711 58.200 0.126 0.000 1.010 97 S CB 0.019 63.155 63.200 -0.106 0.000 1.084 97 S HN 0.515 nan 8.310 nan 0.000 0.541 98 N N -0.354 118.544 118.700 0.331 0.000 2.482 98 N HA 0.092 4.831 4.740 -0.002 0.000 0.260 98 N C 0.952 176.548 175.510 0.145 0.000 1.236 98 N CA 0.010 53.187 53.050 0.211 0.000 0.938 98 N CB 0.161 38.686 38.487 0.063 0.000 1.128 98 N HN 0.780 nan 8.380 nan 0.000 0.448 99 Y N -1.187 119.191 120.300 0.131 0.000 2.241 99 Y HA -0.019 4.530 4.550 -0.002 0.000 0.286 99 Y C -1.007 174.908 175.900 0.025 0.000 1.166 99 Y CA 0.486 58.625 58.100 0.065 0.000 1.203 99 Y CB -2.128 36.339 38.460 0.013 0.000 0.977 99 Y HN 0.513 nan 8.280 nan 0.000 0.529 100 P HA -0.164 nan 4.420 nan 0.000 0.225 100 P C 1.086 178.265 177.300 -0.202 0.000 1.148 100 P CA 1.072 63.975 63.100 -0.328 0.000 0.779 100 P CB -0.367 31.035 31.700 -0.497 0.000 0.780 101 F N 0.213 120.085 119.950 -0.131 0.000 2.333 101 F HA -0.128 4.398 4.527 -0.001 0.000 0.300 101 F C 2.446 178.195 175.800 -0.086 0.000 1.083 101 F CA 0.833 58.778 58.000 -0.091 0.000 1.395 101 F CB -0.877 38.084 39.000 -0.066 0.000 1.056 101 F HN -0.121 nan 8.300 nan 0.000 0.529 102 L N -0.086 121.197 121.223 0.100 0.000 2.017 102 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 102 L C 2.025 178.857 176.870 -0.064 0.000 1.073 102 L CA 1.970 56.817 54.840 0.012 0.000 0.745 102 L CB -0.859 41.198 42.059 -0.005 0.000 0.894 102 L HN 0.183 nan 8.230 nan 0.000 0.432 103 L N 0.203 121.379 121.223 -0.078 0.000 2.156 103 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 103 L C 2.515 179.307 176.870 -0.129 0.000 1.095 103 L CA 1.142 55.904 54.840 -0.130 0.000 0.770 103 L CB -0.701 41.292 42.059 -0.110 0.000 0.914 103 L HN 0.476 nan 8.230 nan 0.000 0.439 104 N N 0.875 119.517 118.700 -0.097 0.000 2.142 104 N HA -0.214 4.525 4.740 -0.002 0.000 0.186 104 N C 1.383 176.848 175.510 -0.075 0.000 1.023 104 N CA 1.678 54.675 53.050 -0.087 0.000 0.852 104 N CB -0.174 38.259 38.487 -0.090 0.000 0.998 104 N HN 0.456 nan 8.380 nan 0.000 0.424 105 N N -0.752 117.933 118.700 -0.025 0.000 2.188 105 N HA -0.073 4.666 4.740 -0.002 0.000 0.184 105 N C 1.318 176.736 175.510 -0.154 0.000 1.018 105 N CA 1.441 54.459 53.050 -0.053 0.000 0.858 105 N CB -0.015 38.466 38.487 -0.009 0.000 0.989 105 N HN 0.271 nan 8.380 nan 0.000 0.426 106 T N 0.645 115.079 114.554 -0.200 0.000 2.737 106 T HA -0.062 4.287 4.350 -0.002 0.000 0.265 106 T C 2.185 176.699 174.700 -0.309 0.000 1.038 106 T CA 0.761 62.671 62.100 -0.317 0.000 1.144 106 T CB -0.216 68.383 68.868 -0.448 0.000 0.866 106 T HN -0.016 nan 8.240 nan 0.000 0.434 107 V N 2.830 122.591 119.914 -0.255 0.000 2.358 107 V HA -0.186 3.933 4.120 -0.002 0.000 0.246 107 V C 2.710 178.632 176.094 -0.288 0.000 1.047 107 V CA 1.931 64.101 62.300 -0.216 0.000 1.035 107 V CB -0.728 31.005 31.823 -0.150 0.000 0.658 107 V HN 0.534 nan 8.190 nan 0.000 0.452 108 R N 0.251 120.525 120.500 -0.376 0.000 2.092 108 R HA -0.109 4.230 4.340 -0.002 0.000 0.231 108 R C 2.217 177.839 176.300 -1.130 0.000 1.119 108 R CA 1.857 57.524 56.100 -0.721 0.000 0.970 108 R CB -0.817 29.092 30.300 -0.652 0.000 0.864 108 R HN 0.401 nan 8.270 nan 0.000 0.440 109 S N 1.124 116.442 115.700 -0.636 0.000 2.382 109 S HA -0.175 4.294 4.470 -0.002 0.000 0.228 109 S C 1.695 176.194 174.600 -0.169 0.000 1.027 109 S CA 1.676 59.683 58.200 -0.322 0.000 0.991 109 S CB -0.185 62.947 63.200 -0.113 0.000 0.823 109 S HN 0.498 nan 8.310 nan 0.000 0.469 110 E N 1.566 121.666 120.200 -0.165 0.000 2.051 110 E HA -0.078 4.271 4.350 -0.002 0.000 0.192 110 E C 1.839 178.433 176.600 -0.010 0.000 0.991 110 E CA 1.111 57.506 56.400 -0.009 0.000 0.799 110 E CB -0.388 29.312 29.700 0.001 0.000 0.748 110 E HN 0.468 nan 8.360 nan 0.000 0.449 111 L N -0.318 120.812 121.223 -0.156 0.000 2.141 111 L HA -0.098 4.241 4.340 -0.002 0.000 0.209 111 L C 2.113 178.919 176.870 -0.106 0.000 1.094 111 L CA 0.561 55.321 54.840 -0.133 0.000 0.763 111 L CB -0.436 41.525 42.059 -0.163 0.000 0.908 111 L HN 0.168 nan 8.230 nan 0.000 0.437 112 F N -0.855 118.990 119.950 -0.174 0.000 2.186 112 F HA -0.201 4.324 4.527 -0.002 0.000 0.299 112 F C 2.628 178.375 175.800 -0.088 0.000 1.090 112 F CA 1.169 59.030 58.000 -0.231 0.000 1.307 112 F CB -1.234 37.694 39.000 -0.121 0.000 1.019 112 F HN 0.207 nan 8.300 nan 0.000 0.489 113 H N 0.665 119.792 119.070 0.095 0.000 2.326 113 H HA -0.101 4.454 4.556 -0.002 0.000 0.301 113 H C 2.034 177.382 175.328 0.034 0.000 1.081 113 H CA 1.253 57.341 56.048 0.066 0.000 1.334 113 H CB 0.288 30.094 29.762 0.074 0.000 1.385 113 H HN -0.022 nan 8.280 nan 0.000 0.504 114 K N 0.623 121.019 120.400 -0.008 0.000 2.103 114 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 114 K C 2.135 178.694 176.600 -0.068 0.000 1.048 114 K CA 1.341 57.585 56.287 -0.072 0.000 0.930 114 K CB -0.334 32.167 32.500 0.002 0.000 0.716 114 K HN 0.379 nan 8.250 nan 0.000 0.444 115 S N 0.101 115.762 115.700 -0.065 0.000 2.577 115 S HA 0.044 4.514 4.470 -0.002 0.000 0.219 115 S C -0.060 174.537 174.600 -0.006 0.000 0.962 115 S CA -0.334 57.847 58.200 -0.031 0.000 0.921 115 S CB -0.525 62.601 63.200 -0.123 0.000 0.789 115 S HN 0.354 nan 8.310 nan 0.000 0.497 119 I N 0.284 120.838 120.570 -0.027 0.000 2.594 119 I HA 0.059 4.228 4.170 -0.002 0.000 0.237 119 I C 0.714 176.818 176.117 -0.022 0.000 1.071 119 I CA 1.026 62.307 61.300 -0.031 0.000 1.427 119 I CB -0.157 37.849 38.000 0.010 0.000 1.218 119 I HN 0.407 nan 8.210 nan 0.000 0.444 120 D N 1.087 121.475 120.400 -0.021 0.000 2.468 120 D HA 0.155 4.794 4.640 -0.002 0.000 0.272 120 D C -0.035 176.246 176.300 -0.033 0.000 1.221 120 D CA 0.023 54.005 54.000 -0.031 0.000 0.860 120 D CB 0.199 40.966 40.800 -0.056 0.000 1.190 120 D HN 0.152 nan 8.370 nan 0.000 0.509 121 E N 0.230 120.417 120.200 -0.023 0.000 3.673 121 E HA -0.231 4.118 4.350 -0.002 0.000 0.309 121 E C -0.485 176.108 176.600 -0.012 0.000 0.819 121 E CA 0.985 57.373 56.400 -0.018 0.000 1.111 121 E CB -1.315 28.369 29.700 -0.026 0.000 1.561 121 E HN 0.733 nan 8.360 nan 0.000 0.450 122 E N -0.696 119.499 120.200 -0.008 0.000 2.356 122 E HA 0.544 4.893 4.350 -0.002 0.000 0.275 122 E C 0.410 177.020 176.600 0.016 0.000 0.904 122 E CA -0.204 56.198 56.400 0.004 0.000 0.757 122 E CB 1.704 31.406 29.700 0.002 0.000 1.232 122 E HN 0.093 nan 8.360 nan 0.000 0.442 126 V N 0.428 120.391 119.914 0.081 0.000 3.147 126 V HA 0.829 4.948 4.120 -0.002 0.000 0.299 126 V C -1.904 174.254 176.094 0.106 0.000 1.302 126 V CA -0.358 61.977 62.300 0.058 0.000 1.015 126 V CB 2.130 34.001 31.823 0.080 0.000 1.086 126 V HN 0.223 nan 8.190 nan 0.000 0.437 127 A N 5.977 128.854 122.820 0.095 0.000 2.350 127 A HA 0.931 5.250 4.320 -0.002 0.000 0.324 127 A C -1.008 176.650 177.584 0.122 0.000 1.118 127 A CA -0.676 51.434 52.037 0.121 0.000 0.783 127 A CB 1.327 20.379 19.000 0.086 0.000 1.236 127 A HN 0.868 nan 8.150 nan 0.000 0.457 128 I N 2.264 122.922 120.570 0.145 0.000 2.406 128 I HA 0.390 4.559 4.170 -0.002 0.000 0.290 128 I C -0.854 175.330 176.117 0.112 0.000 0.999 128 I CA -0.236 61.148 61.300 0.139 0.000 1.124 128 I CB 1.671 39.786 38.000 0.191 0.000 1.289 128 I HN 0.488 nan 8.210 nan 0.000 0.441 129 I N 7.230 127.859 120.570 0.098 0.000 2.382 129 I HA 0.419 4.588 4.170 -0.002 0.000 0.286 129 I C -0.405 175.758 176.117 0.077 0.000 1.002 129 I CA -0.479 60.858 61.300 0.061 0.000 1.135 129 I CB 1.606 39.629 38.000 0.038 0.000 1.288 129 I HN 0.368 nan 8.210 nan 0.000 0.448 130 I N 6.135 126.718 120.570 0.022 0.000 2.359 130 I HA 0.384 4.553 4.170 -0.002 0.000 0.294 130 I C 0.344 176.452 176.117 -0.015 0.000 0.987 130 I CA -0.127 61.193 61.300 0.033 0.000 1.225 130 I CB 1.725 39.732 38.000 0.011 0.000 1.366 130 I HN 0.590 nan 8.210 nan 0.000 0.466 131 T N 2.392 117.028 114.554 0.137 0.000 2.865 131 T HA 0.557 4.906 4.350 -0.002 0.000 0.294 131 T C -0.773 174.122 174.700 0.325 0.000 1.119 131 T CA -1.150 61.094 62.100 0.241 0.000 1.007 131 T CB 2.029 71.055 68.868 0.263 0.000 1.225 131 T HN 0.600 nan 8.240 nan 0.000 0.515 132 K N 0.405 120.974 120.400 0.283 0.000 2.123 132 K HA 0.688 5.007 4.320 -0.002 0.000 0.259 132 K C 0.517 177.235 176.600 0.196 0.000 0.960 132 K CA -0.975 55.317 56.287 0.009 0.000 0.872 132 K CB 1.196 33.197 32.500 -0.831 0.000 1.079 132 K HN 0.827 nan 8.250 nan 0.000 0.440 133 G N 1.522 110.480 108.800 0.265 0.000 2.544 133 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.242 133 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.242 133 G C -0.173 174.836 174.900 0.181 0.000 1.247 133 G CA -0.398 44.854 45.100 0.254 0.000 0.840 133 G HN 0.783 nan 8.290 nan 0.000 0.578 137 P HA 0.573 nan 4.420 nan 0.000 0.271 137 P C -0.884 176.465 177.300 0.081 0.000 1.218 137 P CA 0.052 63.164 63.100 0.021 0.000 0.780 137 P CB 1.538 33.255 31.700 0.029 0.000 0.901 138 A N 1.435 124.282 122.820 0.045 0.000 2.564 138 A HA 0.558 4.877 4.320 -0.002 0.000 0.291 138 A C -0.337 177.286 177.584 0.065 0.000 1.102 138 A CA -0.491 51.595 52.037 0.082 0.000 0.660 138 A CB 0.324 19.367 19.000 0.073 0.000 1.283 138 A HN 0.552 nan 8.150 nan 0.000 0.430 139 S N 1.338 117.088 115.700 0.083 0.000 2.563 139 S HA 0.200 4.669 4.470 -0.002 0.000 0.284 139 S C 0.132 174.791 174.600 0.098 0.000 1.331 139 S CA -0.286 57.960 58.200 0.077 0.000 1.047 139 S CB -0.142 63.108 63.200 0.085 0.000 0.859 139 S HN 0.609 nan 8.310 nan 0.000 0.514 140 N N 1.585 120.339 118.700 0.090 0.000 2.412 140 N HA 0.095 4.834 4.740 -0.002 0.000 0.254 140 N C 0.704 176.316 175.510 0.169 0.000 1.232 140 N CA 0.746 53.864 53.050 0.113 0.000 0.880 140 N CB 0.336 38.882 38.487 0.098 0.000 1.076 140 N HN 0.784 nan 8.380 nan 0.000 0.458 141 S N -1.546 114.287 115.700 0.221 0.000 2.929 141 S HA -0.197 4.272 4.470 -0.002 0.000 0.271 141 S C 0.168 174.994 174.600 0.376 0.000 1.295 141 S CA 1.120 59.532 58.200 0.353 0.000 1.277 141 S CB -1.618 61.806 63.200 0.374 0.000 1.557 141 S HN 0.851 nan 8.310 nan 0.000 0.666 142 S N 1.580 117.449 115.700 0.280 0.000 2.560 142 S HA 0.491 4.960 4.470 -0.002 0.000 0.284 142 S C 0.161 174.960 174.600 0.332 0.000 1.327 142 S CA -0.740 57.625 58.200 0.274 0.000 1.055 142 S CB 0.923 64.252 63.200 0.214 0.000 0.868 142 S HN 0.530 nan 8.310 nan 0.000 0.506 143 L N 3.279 124.683 121.223 0.302 0.000 2.506 143 L HA 0.331 4.670 4.340 -0.002 0.000 0.281 143 L C -0.466 176.581 176.870 0.296 0.000 1.228 143 L CA 0.368 55.358 54.840 0.250 0.000 0.850 143 L CB -0.411 41.763 42.059 0.191 0.000 1.110 143 L HN 0.764 nan 8.230 nan 0.000 0.496 144 Y N 2.483 122.886 120.300 0.172 0.000 2.576 144 Y HA 0.331 4.880 4.550 -0.002 0.000 0.346 144 Y C 0.338 176.370 175.900 0.219 0.000 1.018 144 Y CA -1.222 56.987 58.100 0.182 0.000 1.050 144 Y CB 0.123 38.691 38.460 0.180 0.000 1.280 144 Y HN 0.629 nan 8.280 nan 0.000 0.474 145 Y N 1.629 122.074 120.300 0.242 0.000 2.114 145 Y HA -0.202 4.348 4.550 -0.001 0.000 0.282 145 Y C 1.691 177.654 175.900 0.106 0.000 1.165 145 Y CA 2.639 60.830 58.100 0.151 0.000 1.148 145 Y CB -0.039 38.528 38.460 0.180 0.000 0.972 145 Y HN 0.864 nan 8.280 nan 0.000 0.504 146 E N 0.003 120.304 120.200 0.169 0.000 2.110 146 E HA -0.248 4.102 4.350 -0.002 0.000 0.193 146 E C 2.278 178.782 176.600 -0.160 0.000 0.988 146 E CA 1.461 57.843 56.400 -0.030 0.000 0.804 146 E CB -0.363 29.458 29.700 0.201 0.000 0.745 146 E HN 0.714 nan 8.360 nan 0.000 0.458 147 Q N 0.460 120.036 119.800 -0.373 0.000 2.084 147 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 147 Q C 2.103 177.930 176.000 -0.288 0.000 0.978 147 Q CA 1.614 57.123 55.803 -0.490 0.000 0.844 147 Q CB -0.195 27.878 28.738 -1.109 0.000 0.898 147 Q HN 0.277 nan 8.270 nan 0.000 0.426 148 A N 0.728 123.400 122.820 -0.247 0.000 1.902 148 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 148 A C 2.018 179.508 177.584 -0.157 0.000 1.181 148 A CA 1.603 53.548 52.037 -0.153 0.000 0.623 148 A CB -0.592 18.374 19.000 -0.057 0.000 0.818 148 A HN 0.572 nan 8.150 nan 0.000 0.443 149 Q N -0.460 119.203 119.800 -0.229 0.000 2.050 149 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 149 Q C 1.885 177.849 176.000 -0.059 0.000 0.980 149 Q CA 1.494 57.203 55.803 -0.156 0.000 0.840 149 Q CB -0.250 28.281 28.738 -0.345 0.000 0.898 149 Q HN 0.625 nan 8.270 nan 0.000 0.424 150 N N 0.582 119.222 118.700 -0.100 0.000 2.120 150 N HA -0.161 4.578 4.740 -0.002 0.000 0.188 150 N C 1.707 177.193 175.510 -0.040 0.000 1.024 150 N CA 1.235 54.253 53.050 -0.054 0.000 0.852 150 N CB -0.128 38.319 38.487 -0.067 0.000 1.003 150 N HN 0.346 nan 8.380 nan 0.000 0.424 151 Q N 0.219 119.972 119.800 -0.079 0.000 2.049 151 Q HA 0.053 4.392 4.340 -0.002 0.000 0.198 151 Q C 2.185 178.138 176.000 -0.078 0.000 0.971 151 Q CA 0.728 56.487 55.803 -0.074 0.000 0.833 151 Q CB -0.078 28.600 28.738 -0.099 0.000 0.896 151 Q HN 0.345 nan 8.270 nan 0.000 0.434 152 L N 0.682 121.812 121.223 -0.156 0.000 2.141 152 L HA -0.164 4.176 4.340 -0.002 0.000 0.209 152 L C 1.859 178.701 176.870 -0.045 0.000 1.094 152 L CA 0.898 55.567 54.840 -0.284 0.000 0.763 152 L CB -0.474 41.104 42.059 -0.802 0.000 0.908 152 L HN 0.322 nan 8.230 nan 0.000 0.437 153 N N -0.835 117.932 118.700 0.112 0.000 2.120 153 N HA -0.203 4.536 4.740 -0.002 0.000 0.188 153 N C 2.063 177.660 175.510 0.146 0.000 1.024 153 N CA 1.320 54.499 53.050 0.216 0.000 0.852 153 N CB -0.009 38.560 38.487 0.138 0.000 1.003 153 N HN 0.148 nan 8.380 nan 0.000 0.424 154 S N 0.603 116.372 115.700 0.116 0.000 2.368 154 S HA 0.001 4.470 4.470 -0.002 0.000 0.224 154 S C 1.874 176.618 174.600 0.240 0.000 1.029 154 S CA 0.566 58.868 58.200 0.170 0.000 0.988 154 S CB -0.116 63.157 63.200 0.122 0.000 0.838 154 S HN 0.154 nan 8.310 nan 0.000 0.462 155 L N 1.543 122.875 121.223 0.183 0.000 2.083 155 L HA -0.015 4.324 4.340 -0.002 0.000 0.209 155 L C 2.883 179.890 176.870 0.229 0.000 1.083 155 L CA 1.917 56.902 54.840 0.242 0.000 0.752 155 L CB -2.001 40.233 42.059 0.291 0.000 0.899 155 L HN 0.441 nan 8.230 nan 0.000 0.433 156 A N -0.411 122.514 122.820 0.174 0.000 1.930 156 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 156 A C 2.306 179.893 177.584 0.004 0.000 1.175 156 A CA 1.488 53.532 52.037 0.012 0.000 0.627 156 A CB -0.479 18.587 19.000 0.110 0.000 0.815 156 A HN 0.502 nan 8.150 nan 0.000 0.443 157 E N -1.471 118.749 120.200 0.034 0.000 2.153 157 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 157 E C 0.836 177.303 176.600 -0.223 0.000 0.988 157 E CA 1.192 57.529 56.400 -0.104 0.000 0.811 157 E CB -0.180 29.440 29.700 -0.134 0.000 0.746 157 E HN 0.756 nan 8.360 nan 0.000 0.466 158 Y N 0.496 120.798 120.300 0.003 0.000 2.493 158 Y HA 0.210 4.759 4.550 -0.002 0.000 0.275 158 Y C 0.410 176.306 175.900 -0.007 0.000 1.183 158 Y CA 0.180 58.281 58.100 0.002 0.000 1.258 158 Y CB -0.051 38.416 38.460 0.012 0.000 1.108 158 Y HN 0.066 nan 8.280 nan 0.000 0.521 159 N N 0.113 118.848 118.700 0.058 0.000 2.725 159 N HA -0.221 4.518 4.740 -0.002 0.000 0.251 159 N C 0.453 175.981 175.510 0.030 0.000 1.031 159 N CA 0.144 53.190 53.050 -0.008 0.000 0.720 159 N CB -0.611 37.870 38.487 -0.009 0.000 0.930 159 N HN 0.164 nan 8.380 nan 0.000 0.543 160 V N -0.152 119.815 119.914 0.089 0.000 2.407 160 V HA 0.011 4.130 4.120 -0.002 0.000 0.245 160 V C 0.809 177.018 176.094 0.191 0.000 1.041 160 V CA 1.967 64.356 62.300 0.149 0.000 1.040 160 V CB -0.455 31.486 31.823 0.197 0.000 0.671 160 V HN 0.463 nan 8.190 nan 0.000 0.455 161 F N -1.249 118.703 119.950 0.002 0.000 2.579 161 F HA 0.715 5.241 4.527 -0.001 0.000 0.324 161 F C 0.237 176.048 175.800 0.018 0.000 1.058 161 F CA -1.456 56.542 58.000 -0.003 0.000 0.944 161 F CB 0.950 39.925 39.000 -0.041 0.000 1.245 161 F HN -0.200 nan 8.300 nan 0.000 0.477 162 D N 0.470 120.934 120.400 0.105 0.000 2.454 162 D HA 0.056 4.695 4.640 -0.002 0.000 0.214 162 D C 0.293 176.635 176.300 0.070 0.000 1.088 162 D CA 0.336 54.352 54.000 0.026 0.000 0.855 162 D CB 0.918 41.785 40.800 0.112 0.000 1.025 162 D HN 0.334 nan 8.370 nan 0.000 0.502 163 V N 2.644 122.658 119.914 0.167 0.000 2.655 163 V HA 0.142 4.261 4.120 -0.002 0.000 0.300 163 V C -2.430 173.685 176.094 0.035 0.000 1.044 163 V CA -1.311 60.936 62.300 -0.087 0.000 1.095 163 V CB 1.247 33.034 31.823 -0.060 0.000 0.952 163 V HN -0.142 nan 8.190 nan 0.000 0.485 164 P HA 0.366 nan 4.420 nan 0.000 0.271 164 P C -0.826 176.535 177.300 0.101 0.000 1.220 164 P CA 0.332 63.455 63.100 0.039 0.000 0.768 164 P CB 0.356 32.060 31.700 0.006 0.000 0.848 165 I N 3.028 123.722 120.570 0.207 0.000 2.499 165 I HA 0.404 4.573 4.170 -0.002 0.000 0.288 165 I C 0.298 176.540 176.117 0.208 0.000 1.048 165 I CA -0.932 60.491 61.300 0.205 0.000 1.062 165 I CB 2.506 40.646 38.000 0.234 0.000 1.238 165 I HN 0.160 nan 8.210 nan 0.000 0.426 166 R N 6.152 126.713 120.500 0.102 0.000 2.229 166 R HA 0.538 4.877 4.340 -0.002 0.000 0.332 166 R C -1.534 174.830 176.300 0.107 0.000 0.989 166 R CA -0.613 55.499 56.100 0.021 0.000 0.842 166 R CB 1.145 31.345 30.300 -0.167 0.000 1.119 166 R HN 0.534 nan 8.270 nan 0.000 0.456 167 L N 5.595 126.936 121.223 0.197 0.000 2.292 167 L HA 0.425 4.764 4.340 -0.002 0.000 0.284 167 L C -1.270 175.773 176.870 0.287 0.000 1.065 167 L CA -0.291 54.714 54.840 0.275 0.000 0.806 167 L CB 1.747 44.047 42.059 0.402 0.000 1.175 167 L HN 0.451 nan 8.230 nan 0.000 0.431 168 V N 4.410 124.464 119.914 0.235 0.000 2.495 168 V HA 0.773 4.892 4.120 -0.002 0.000 0.298 168 V C 0.442 176.511 176.094 -0.042 0.000 1.031 168 V CA -0.394 61.981 62.300 0.126 0.000 0.871 168 V CB 1.474 33.409 31.823 0.186 0.000 0.988 168 V HN 0.918 nan 8.190 nan 0.000 0.432 169 G N 4.092 112.564 108.800 -0.547 0.000 2.478 169 G HA2 0.670 4.629 3.960 -0.002 0.000 0.317 169 G HA3 0.670 4.629 3.960 -0.002 0.000 0.317 169 G C -0.989 173.737 174.900 -0.291 0.000 1.259 169 G CA -0.630 44.007 45.100 -0.772 0.000 0.933 169 G HN 0.609 nan 8.290 nan 0.000 0.478 170 L N 3.134 124.340 121.223 -0.028 0.000 2.290 170 L HA 0.604 4.943 4.340 -0.002 0.000 0.284 170 L C 0.401 177.397 176.870 0.210 0.000 1.078 170 L CA -0.455 54.437 54.840 0.086 0.000 0.815 170 L CB 0.867 43.015 42.059 0.148 0.000 1.162 170 L HN 0.533 nan 8.230 nan 0.000 0.435 171 I N -0.980 119.700 120.570 0.183 0.000 3.279 171 I HA 0.700 4.869 4.170 -0.002 0.000 0.315 171 I C -1.152 175.083 176.117 0.198 0.000 1.187 171 I CA -0.916 60.515 61.300 0.218 0.000 0.953 171 I CB 2.655 40.668 38.000 0.022 0.000 1.279 171 I HN 0.369 nan 8.210 nan 0.000 0.465 172 E N 0.831 121.081 120.200 0.083 0.000 2.429 172 E HA 0.370 4.719 4.350 -0.002 0.000 0.276 172 E C -1.774 174.751 176.600 -0.126 0.000 0.953 172 E CA -0.716 55.694 56.400 0.017 0.000 0.787 172 E CB 2.147 31.898 29.700 0.086 0.000 1.307 172 E HN 0.534 nan 8.360 nan 0.000 0.458 173 D N 0.565 120.933 120.400 -0.053 0.000 2.372 173 D HA 0.236 4.875 4.640 -0.002 0.000 0.243 173 D C -0.194 176.069 176.300 -0.062 0.000 1.121 173 D CA 0.243 54.237 54.000 -0.011 0.000 0.898 173 D CB 0.358 41.185 40.800 0.046 0.000 1.202 173 D HN 0.116 nan 8.370 nan 0.000 0.428 174 F N 0.875 120.821 119.950 -0.007 0.000 2.380 174 F HA 0.080 4.606 4.527 -0.001 0.000 0.325 174 F C 1.527 177.332 175.800 0.008 0.000 1.136 174 F CA -0.269 57.725 58.000 -0.010 0.000 1.171 174 F CB 0.488 39.474 39.000 -0.022 0.000 1.230 174 F HN 0.228 nan 8.300 nan 0.000 0.554 175 E N -0.508 119.834 120.200 0.238 0.000 2.660 175 E HA -0.216 4.133 4.350 -0.002 0.000 0.260 175 E C -0.660 176.007 176.600 0.111 0.000 1.122 175 E CA 0.892 57.383 56.400 0.152 0.000 0.755 175 E CB -2.266 27.512 29.700 0.130 0.000 1.345 175 E HN 0.556 nan 8.360 nan 0.000 0.421 176 T N 1.128 115.738 114.554 0.093 0.000 2.848 176 T HA 0.276 4.625 4.350 -0.002 0.000 0.285 176 T C -0.341 174.399 174.700 0.067 0.000 0.995 176 T CA -0.867 61.278 62.100 0.074 0.000 0.970 176 T CB 1.706 70.609 68.868 0.057 0.000 0.976 176 T HN -0.150 nan 8.240 nan 0.000 0.441 177 D N 3.157 123.610 120.400 0.089 0.000 2.450 177 D HA 0.323 4.962 4.640 -0.002 0.000 0.247 177 D C 0.434 176.757 176.300 0.037 0.000 1.162 177 D CA 0.238 54.297 54.000 0.098 0.000 0.879 177 D CB 0.344 41.241 40.800 0.162 0.000 1.163 177 D HN 0.564 nan 8.370 nan 0.000 0.472 178 I N -1.998 118.567 120.570 -0.007 0.000 3.145 178 I HA 0.468 4.637 4.170 -0.002 0.000 0.313 178 I C -0.577 175.499 176.117 -0.068 0.000 1.122 178 I CA -1.176 60.104 61.300 -0.034 0.000 0.987 178 I CB 2.150 40.125 38.000 -0.042 0.000 1.236 178 I HN -0.133 nan 8.210 nan 0.000 0.453 179 D N 3.162 123.514 120.400 -0.081 0.000 2.351 179 D HA 0.569 5.208 4.640 -0.002 0.000 0.251 179 D C -0.488 175.710 176.300 -0.170 0.000 1.137 179 D CA 0.464 54.397 54.000 -0.111 0.000 0.879 179 D CB 1.966 42.704 40.800 -0.103 0.000 1.181 179 D HN 0.388 nan 8.370 nan 0.000 0.448 180 I N 1.190 121.644 120.570 -0.194 0.000 2.686 180 I HA 0.222 4.391 4.170 -0.002 0.000 0.295 180 I C -0.560 175.386 176.117 -0.285 0.000 1.114 180 I CA -1.068 60.078 61.300 -0.256 0.000 1.038 180 I CB 2.615 40.480 38.000 -0.225 0.000 1.238 180 I HN -0.076 nan 8.210 nan 0.000 0.420 181 V N 3.825 123.494 119.914 -0.408 0.000 2.384 181 V HA 0.352 4.471 4.120 -0.002 0.000 0.287 181 V C -0.101 175.828 176.094 -0.275 0.000 1.020 181 V CA -0.319 61.755 62.300 -0.377 0.000 0.850 181 V CB 1.671 33.118 31.823 -0.626 0.000 0.987 181 V HN 0.741 nan 8.190 nan 0.000 0.436 182 S N 3.945 119.532 115.700 -0.187 0.000 2.449 182 S HA 0.719 5.188 4.470 -0.002 0.000 0.310 182 S C -0.287 174.227 174.600 -0.144 0.000 1.096 182 S CA -0.328 57.783 58.200 -0.148 0.000 1.095 182 S CB 1.059 64.183 63.200 -0.127 0.000 1.007 182 S HN 0.803 nan 8.310 nan 0.000 0.474 183 T N 3.649 118.113 114.554 -0.150 0.000 2.876 183 T HA 0.528 4.877 4.350 -0.002 0.000 0.289 183 T C -0.826 173.700 174.700 -0.291 0.000 1.014 183 T CA -0.568 61.369 62.100 -0.272 0.000 0.986 183 T CB 1.779 70.389 68.868 -0.430 0.000 1.021 183 T HN 0.510 nan 8.240 nan 0.000 0.458 184 T N 2.722 117.077 114.554 -0.332 0.000 2.792 184 T HA 0.549 4.898 4.350 -0.002 0.000 0.280 184 T C -0.867 173.628 174.700 -0.341 0.000 0.990 184 T CA -0.411 61.560 62.100 -0.215 0.000 0.960 184 T CB 0.343 69.145 68.868 -0.110 0.000 0.939 184 T HN 0.375 nan 8.240 nan 0.000 0.439 185 Y N 0.608 120.899 120.300 -0.014 0.000 2.480 185 Y HA 0.521 5.071 4.550 -0.000 0.000 0.323 185 Y C 1.646 177.545 175.900 -0.001 0.000 1.267 185 Y CA -0.968 57.130 58.100 -0.005 0.000 1.336 185 Y CB 0.540 38.998 38.460 -0.003 0.000 1.361 185 Y HN 0.699 nan 8.280 nan 0.000 0.518 186 A N -0.380 122.551 122.820 0.184 0.000 2.015 186 A HA -0.032 4.288 4.320 -0.002 0.000 0.219 186 A C 0.051 177.688 177.584 0.087 0.000 1.163 186 A CA 1.351 53.448 52.037 0.100 0.000 0.646 186 A CB -0.398 18.654 19.000 0.088 0.000 0.806 186 A HN 0.702 nan 8.150 nan 0.000 0.448 187 D N -2.091 118.373 120.400 0.107 0.000 2.601 187 D HA 0.290 4.929 4.640 -0.002 0.000 0.230 187 D C -0.076 176.258 176.300 0.057 0.000 1.106 187 D CA -0.557 53.486 54.000 0.072 0.000 0.873 187 D CB 1.394 42.240 40.800 0.077 0.000 1.515 187 D HN -0.008 nan 8.370 nan 0.000 0.468 188 K N 0.188 120.602 120.400 0.022 0.000 2.442 188 K HA -0.003 4.316 4.320 -0.002 0.000 0.198 188 K C 0.361 176.909 176.600 -0.086 0.000 1.042 188 K CA 0.850 57.131 56.287 -0.010 0.000 0.958 188 K CB 0.349 32.841 32.500 -0.014 0.000 0.766 188 K HN 0.125 nan 8.250 nan 0.000 0.474 189 R N -0.942 119.472 120.500 -0.144 0.000 2.651 189 R HA 0.195 4.534 4.340 -0.002 0.000 0.278 189 R C -0.631 175.473 176.300 -0.326 0.000 1.010 189 R CA -0.770 55.069 56.100 -0.435 0.000 0.896 189 R CB 1.150 30.972 30.300 -0.797 0.000 1.211 189 R HN -0.039 nan 8.270 nan 0.000 0.456 190 Y N -2.057 118.212 120.300 -0.051 0.000 3.681 190 Y HA -0.387 4.161 4.550 -0.002 0.000 0.406 190 Y C 0.837 176.669 175.900 -0.113 0.000 1.163 190 Y CA 1.153 59.210 58.100 -0.072 0.000 2.338 190 Y CB -1.755 36.686 38.460 -0.033 0.000 0.885 190 Y HN 0.580 nan 8.280 nan 0.000 0.491 191 S N 1.381 117.100 115.700 0.033 0.000 2.552 191 S HA 0.207 4.676 4.470 -0.002 0.000 0.289 191 S C 1.125 175.628 174.600 -0.162 0.000 1.304 191 S CA 0.084 58.288 58.200 0.008 0.000 1.063 191 S CB 0.537 63.790 63.200 0.089 0.000 0.848 191 S HN 0.358 nan 8.310 nan 0.000 0.499 192 R N 2.268 122.739 120.500 -0.048 0.000 2.472 192 R HA 0.124 4.463 4.340 -0.002 0.000 0.279 192 R C -0.189 176.236 176.300 0.209 0.000 0.953 192 R CA -0.079 55.988 56.100 -0.054 0.000 1.088 192 R CB 0.471 30.753 30.300 -0.029 0.000 1.197 192 R HN 0.455 nan 8.270 nan 0.000 0.536 193 T N 2.193 116.894 114.554 0.244 0.000 2.729 193 T HA 0.322 4.672 4.350 -0.002 0.000 0.296 193 T C 0.440 175.291 174.700 0.252 0.000 0.928 193 T CA -0.217 62.008 62.100 0.209 0.000 1.045 193 T CB 0.928 69.870 68.868 0.123 0.000 0.902 193 T HN 0.044 nan 8.240 nan 0.000 0.500 194 I N 3.224 123.868 120.570 0.124 0.000 2.556 194 I HA 0.075 4.244 4.170 -0.002 0.000 0.284 194 I C 1.436 177.511 176.117 -0.069 0.000 1.114 194 I CA 0.104 61.351 61.300 -0.089 0.000 1.418 194 I CB 1.037 38.976 38.000 -0.102 0.000 1.394 194 I HN 0.667 nan 8.210 nan 0.000 0.552 195 T N 3.907 118.391 114.554 -0.116 0.000 3.046 195 T HA 0.094 4.444 4.350 -0.002 0.000 0.242 195 T C 0.321 174.969 174.700 -0.086 0.000 1.018 195 T CA 0.511 62.571 62.100 -0.067 0.000 1.131 195 T CB 0.195 69.037 68.868 -0.043 0.000 0.904 195 T HN 0.352 nan 8.240 nan 0.000 0.459 196 K N 1.123 121.440 120.400 -0.137 0.000 2.525 196 K HA 0.586 4.905 4.320 -0.002 0.000 0.254 196 K C -1.703 174.803 176.600 -0.158 0.000 0.934 196 K CA -0.741 55.475 56.287 -0.117 0.000 0.802 196 K CB 1.813 34.259 32.500 -0.091 0.000 1.295 196 K HN 0.002 nan 8.250 nan 0.000 0.433 197 R N 2.785 123.213 120.500 -0.121 0.000 2.564 197 R HA 0.471 4.810 4.340 -0.002 0.000 0.284 197 R C -1.475 174.770 176.300 -0.091 0.000 1.031 197 R CA -0.506 55.519 56.100 -0.125 0.000 0.904 197 R CB 1.226 31.459 30.300 -0.112 0.000 1.199 197 R HN 0.676 nan 8.270 nan 0.000 0.443 198 D N 2.335 122.677 120.400 -0.097 0.000 2.619 198 D HA 0.257 4.896 4.640 -0.002 0.000 0.241 198 D C -0.928 175.313 176.300 -0.097 0.000 1.087 198 D CA -0.370 53.581 54.000 -0.081 0.000 0.851 198 D CB 2.434 43.191 40.800 -0.072 0.000 1.474 198 D HN 0.354 nan 8.370 nan 0.000 0.478 199 T N 0.954 115.459 114.554 -0.083 0.000 2.744 199 T HA 0.554 4.903 4.350 -0.002 0.000 0.291 199 T C 0.321 174.973 174.700 -0.080 0.000 0.957 199 T CA -0.462 61.580 62.100 -0.097 0.000 1.002 199 T CB 0.777 69.600 68.868 -0.075 0.000 0.919 199 T HN 0.299 nan 8.240 nan 0.000 0.468 200 V N 0.924 120.780 119.914 -0.097 0.000 3.165 200 V HA 0.763 4.882 4.120 -0.002 0.000 0.309 200 V C -1.111 174.932 176.094 -0.084 0.000 1.267 200 V CA -1.313 60.944 62.300 -0.071 0.000 1.067 200 V CB 2.059 33.836 31.823 -0.078 0.000 1.082 200 V HN 0.429 nan 8.190 nan 0.000 0.451 201 K N 0.287 120.659 120.400 -0.047 0.000 2.123 201 K HA 0.899 5.218 4.320 -0.002 0.000 0.248 201 K C 0.060 176.470 176.600 -0.318 0.000 0.969 201 K CA 0.282 56.534 56.287 -0.060 0.000 0.882 201 K CB 1.595 34.176 32.500 0.135 0.000 1.080 201 K HN 1.387 nan 8.250 nan 0.000 0.441 202 G N 0.233 108.784 108.800 -0.414 0.000 2.490 202 G HA2 0.502 4.461 3.960 -0.002 0.000 0.308 202 G HA3 0.502 4.461 3.960 -0.002 0.000 0.308 202 G C -1.667 173.011 174.900 -0.371 0.000 1.286 202 G CA -0.716 43.951 45.100 -0.721 0.000 0.825 202 G HN 0.543 nan 8.290 nan 0.000 0.479 203 K N -1.925 118.315 120.400 -0.267 0.000 2.607 203 K HA 0.667 4.986 4.320 -0.002 0.000 0.287 203 K C -1.869 174.711 176.600 -0.033 0.000 0.996 203 K CA -0.939 55.301 56.287 -0.078 0.000 0.876 203 K CB 1.828 34.346 32.500 0.029 0.000 1.496 203 K HN 0.506 nan 8.250 nan 0.000 0.415 204 V N 2.430 122.346 119.914 0.002 0.000 2.328 204 V HA 0.353 4.472 4.120 -0.002 0.000 0.278 204 V C -0.027 176.153 176.094 0.143 0.000 1.021 204 V CA -0.748 61.562 62.300 0.017 0.000 0.838 204 V CB 0.883 32.617 31.823 -0.149 0.000 0.999 204 V HN 0.586 nan 8.190 nan 0.000 0.447 205 I N 3.919 124.578 120.570 0.149 0.000 2.441 205 I HA 0.265 4.434 4.170 -0.002 0.000 0.287 205 I C -0.031 176.219 176.117 0.222 0.000 1.049 205 I CA 0.079 61.478 61.300 0.166 0.000 1.381 205 I CB 1.011 39.069 38.000 0.096 0.000 1.409 205 I HN 0.539 nan 8.210 nan 0.000 0.523 206 D N 4.048 124.540 120.400 0.153 0.000 2.256 206 D HA 0.212 4.851 4.640 -0.002 0.000 0.240 206 D C 0.672 176.923 176.300 -0.081 0.000 1.062 206 D CA -0.405 53.559 54.000 -0.060 0.000 0.832 206 D CB 1.545 42.082 40.800 -0.439 0.000 1.135 206 D HN 0.619 nan 8.370 nan 0.000 0.484 207 T N -0.116 114.392 114.554 -0.077 0.000 3.069 207 T HA 0.183 4.532 4.350 -0.002 0.000 0.252 207 T C 0.735 175.382 174.700 -0.088 0.000 1.053 207 T CA -0.518 61.547 62.100 -0.059 0.000 0.964 207 T CB -0.081 68.771 68.868 -0.026 0.000 1.005 207 T HN 0.176 nan 8.240 nan 0.000 0.532 208 N N 2.379 120.988 118.700 -0.150 0.000 2.479 208 N HA 0.163 4.902 4.740 -0.002 0.000 0.257 208 N C 0.259 175.693 175.510 -0.127 0.000 1.232 208 N CA 0.261 53.224 53.050 -0.146 0.000 0.920 208 N CB 1.032 39.391 38.487 -0.213 0.000 1.105 208 N HN 0.191 nan 8.380 nan 0.000 0.444 216 K N 2.632 123.062 120.400 0.051 0.000 2.098 216 K HA 0.480 4.799 4.320 -0.002 0.000 0.258 216 K C 0.352 177.008 176.600 0.093 0.000 0.973 216 K CA -0.832 55.500 56.287 0.076 0.000 0.898 216 K CB 1.644 34.153 32.500 0.015 0.000 1.057 216 K HN 0.245 nan 8.250 nan 0.000 0.447 217 R N 0.277 120.788 120.500 0.019 0.000 2.679 217 R HA 0.135 4.474 4.340 -0.002 0.000 0.269 217 R C 0.679 177.002 176.300 0.037 0.000 1.076 217 R CA -0.269 55.789 56.100 -0.070 0.000 1.160 217 R CB 0.511 30.673 30.300 -0.229 0.000 1.054 217 R HN 0.769 nan 8.270 nan 0.000 0.507 218 G N 0.085 108.944 108.800 0.099 0.000 2.563 218 G HA2 0.250 4.209 3.960 -0.002 0.000 0.283 218 G HA3 0.250 4.209 3.960 -0.002 0.000 0.283 218 G C -0.765 174.180 174.900 0.074 0.000 1.309 218 G CA -0.315 44.887 45.100 0.171 0.000 1.022 218 G HN 0.408 nan 8.290 nan 0.000 0.501 219 T N 0.392 114.996 114.554 0.082 0.000 2.824 219 T HA 0.451 4.800 4.350 -0.002 0.000 0.282 219 T C -0.045 174.685 174.700 0.049 0.000 0.993 219 T CA -0.076 62.055 62.100 0.052 0.000 0.967 219 T CB 1.230 70.124 68.868 0.043 0.000 0.960 219 T HN 0.300 nan 8.240 nan 0.000 0.441 220 I N 3.766 124.358 120.570 0.037 0.000 2.365 220 I HA 0.496 4.665 4.170 -0.002 0.000 0.291 220 I C 0.173 176.276 176.117 -0.024 0.000 1.004 220 I CA -0.783 60.525 61.300 0.013 0.000 1.311 220 I CB 1.100 39.112 38.000 0.019 0.000 1.401 220 I HN 0.366 nan 8.210 nan 0.000 0.491 221 V N 2.063 121.938 119.914 -0.066 0.000 2.914 221 V HA 0.841 4.960 4.120 -0.002 0.000 0.314 221 V C -0.175 175.770 176.094 -0.249 0.000 1.084 221 V CA -0.446 61.795 62.300 -0.099 0.000 0.963 221 V CB 1.708 33.512 31.823 -0.032 0.000 1.025 221 V HN 0.796 nan 8.190 nan 0.000 0.432 222 T N 0.545 114.960 114.554 -0.231 0.000 2.924 222 T HA 0.815 5.164 4.350 -0.002 0.000 0.291 222 T C -0.999 173.569 174.700 -0.219 0.000 1.045 222 T CA -0.506 61.390 62.100 -0.339 0.000 1.015 222 T CB 1.782 70.535 68.868 -0.191 0.000 1.103 222 T HN 0.660 nan 8.240 nan 0.000 0.496 223 Y N 0.000 120.285 120.300 -0.025 0.000 2.660 223 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 223 Y CA 0.000 58.087 58.100 -0.021 0.000 1.940 223 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 223 Y HN 0.000 nan 8.280 nan 0.000 0.758