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 3bnw_1_B DATA FIRST_RESID 5 DATA SEQUENCE GSFQPFFLRG KVVHGXXXXX SQLGFPTANI GLDKDVMECL QPYKNLVVYG DATA SEQUENCE WGTVSQVPGK ERESFGPYPF AASIGFXXXX XEKTLTVEPY FLHEFGWDFY DATA SEQUENCE GAVVKIIVLG EIRSMGSFHS LQALVDTIKS DVQFTRDMLQ KPQLQEFSRH DATA SEQUENCE SLFESPSSTI PYFEDLP 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.970 174.900 0.116 0.000 0.946 5 G CA 0.000 45.173 45.100 0.122 0.000 0.502 6 S N -0.519 115.266 115.700 0.141 0.000 2.520 6 S HA 0.439 4.909 4.470 0.000 0.000 0.219 6 S C 0.375 175.065 174.600 0.151 0.000 1.028 6 S CA -0.387 57.882 58.200 0.115 0.000 0.921 6 S CB 0.105 63.360 63.200 0.092 0.000 0.844 6 S HN 0.312 nan 8.310 nan 0.000 0.495 7 F N 3.757 123.758 119.950 0.085 0.000 2.472 7 F HA 0.540 5.068 4.527 0.000 0.000 0.364 7 F C 0.228 176.122 175.800 0.157 0.000 1.090 7 F CA -0.611 57.468 58.000 0.132 0.000 1.188 7 F CB 0.896 39.973 39.000 0.129 0.000 1.105 7 F HN 0.096 nan 8.300 nan 0.000 0.536 8 Q N 9.061 128.737 119.800 -0.207 0.000 2.349 8 Q HA 0.412 4.752 4.340 0.000 0.000 0.254 8 Q C -2.719 173.270 176.000 -0.017 0.000 0.980 8 Q CA -2.486 53.309 55.803 -0.014 0.000 0.924 8 Q CB 1.079 29.847 28.738 0.051 0.000 1.209 8 Q HN 0.271 nan 8.270 nan 0.000 0.445 9 P HA 0.283 nan 4.420 nan 0.000 0.274 9 P C -1.208 176.118 177.300 0.043 0.000 1.231 9 P CA -0.156 62.973 63.100 0.049 0.000 0.790 9 P CB 0.372 32.058 31.700 -0.022 0.000 0.951 10 F N -0.229 119.597 119.950 -0.207 0.000 2.662 10 F HA 0.711 5.238 4.527 0.000 0.000 0.312 10 F C -1.792 173.821 175.800 -0.312 0.000 1.113 10 F CA -1.584 56.198 58.000 -0.364 0.000 0.951 10 F CB 0.922 39.515 39.000 -0.679 0.000 1.344 10 F HN 0.174 nan 8.300 nan 0.000 0.462 11 F N 3.061 122.809 119.950 -0.337 0.000 2.450 11 F HA 0.836 5.364 4.527 0.000 0.000 0.332 11 F C -1.731 173.971 175.800 -0.162 0.000 1.093 11 F CA -1.263 56.577 58.000 -0.267 0.000 1.003 11 F CB 1.805 40.674 39.000 -0.220 0.000 1.151 11 F HN 0.709 nan 8.300 nan 0.000 0.474 12 L N 6.642 127.296 121.223 -0.949 0.000 2.505 12 L HA 0.555 4.895 4.340 0.000 0.000 0.266 12 L C -1.467 174.955 176.870 -0.747 0.000 0.954 12 L CA -0.418 54.097 54.840 -0.542 0.000 0.852 12 L CB 1.759 43.807 42.059 -0.018 0.000 1.282 12 L HN 0.810 nan 8.230 nan 0.000 0.403 13 R N 3.376 123.645 120.500 -0.385 0.000 2.807 13 R HA 1.047 5.387 4.340 0.000 0.000 0.276 13 R C -0.712 175.615 176.300 0.045 0.000 0.979 13 R CA -0.537 55.490 56.100 -0.121 0.000 0.928 13 R CB 2.212 32.557 30.300 0.074 0.000 1.191 13 R HN 0.850 nan 8.270 nan 0.000 0.471 14 G N 1.130 109.964 108.800 0.056 0.000 2.466 14 G HA2 0.211 4.171 3.960 0.000 0.000 0.291 14 G HA3 0.211 4.171 3.960 0.000 0.000 0.291 14 G C -1.817 173.131 174.900 0.080 0.000 1.460 14 G CA -1.087 44.059 45.100 0.076 0.000 0.791 14 G HN 0.586 nan 8.290 nan 0.000 0.505 15 K N -0.134 120.317 120.400 0.085 0.000 2.154 15 K HA 0.569 4.889 4.320 0.000 0.000 0.264 15 K C 0.134 176.799 176.600 0.107 0.000 1.008 15 K CA -0.496 55.849 56.287 0.097 0.000 0.937 15 K CB 1.149 33.702 32.500 0.089 0.000 1.002 15 K HN 0.246 nan 8.250 nan 0.000 0.469 16 V N 4.853 124.852 119.914 0.141 0.000 2.530 16 V HA 0.203 4.323 4.120 0.000 0.000 0.282 16 V C 0.049 176.241 176.094 0.164 0.000 1.048 16 V CA -0.376 62.022 62.300 0.162 0.000 0.997 16 V CB 0.744 32.693 31.823 0.210 0.000 0.987 16 V HN 0.617 nan 8.190 nan 0.000 0.477 17 V N 1.978 121.978 119.914 0.143 0.000 3.141 17 V HA 0.646 4.766 4.120 0.000 0.000 0.312 17 V C -0.129 175.936 176.094 -0.048 0.000 1.157 17 V CA -1.038 61.290 62.300 0.048 0.000 1.041 17 V CB 1.934 33.786 31.823 0.049 0.000 1.071 17 V HN 0.759 nan 8.190 nan 0.000 0.441 18 H N 0.078 119.061 119.070 -0.145 0.000 2.581 18 H HA 0.553 5.109 4.556 0.000 0.000 0.369 18 H C 0.600 175.869 175.328 -0.098 0.000 1.351 18 H CA 0.653 56.534 56.048 -0.279 0.000 1.434 18 H CB 1.489 31.028 29.762 -0.371 0.000 1.558 18 H HN 1.086 nan 8.280 nan 0.000 0.608 26 Q N 1.785 121.604 119.800 0.032 0.000 2.360 26 Q HA 0.306 4.646 4.340 0.000 0.000 0.202 26 Q C -0.143 175.881 176.000 0.041 0.000 0.915 26 Q CA 0.292 56.117 55.803 0.036 0.000 0.943 26 Q CB 0.095 28.849 28.738 0.027 0.000 1.064 26 Q HN 0.532 nan 8.270 nan 0.000 0.511 27 L N 1.266 122.513 121.223 0.040 0.000 2.375 27 L HA 0.187 4.527 4.340 0.000 0.000 0.276 27 L C 1.164 178.078 176.870 0.073 0.000 1.162 27 L CA -0.254 54.610 54.840 0.040 0.000 0.991 27 L CB -0.252 41.818 42.059 0.020 0.000 1.315 27 L HN 0.328 nan 8.230 nan 0.000 0.431 28 G N 2.801 111.659 108.800 0.096 0.000 2.774 28 G HA2 -0.373 3.587 3.960 0.000 0.000 0.342 28 G HA3 -0.373 3.587 3.960 0.000 0.000 0.342 28 G C -0.101 175.002 174.900 0.339 0.000 1.185 28 G CA 0.881 46.077 45.100 0.160 0.000 0.956 28 G HN 0.399 nan 8.290 nan 0.000 0.561 29 F N 1.523 121.485 119.950 0.021 0.000 3.049 29 F HA 0.688 5.215 4.527 0.000 0.000 0.329 29 F C -1.935 173.886 175.800 0.035 0.000 1.208 29 F CA -0.751 57.275 58.000 0.042 0.000 0.956 29 F CB 1.063 40.088 39.000 0.042 0.000 1.469 29 F HN 0.459 nan 8.300 nan 0.000 0.516 30 P HA 0.404 nan 4.420 nan 0.000 0.301 30 P C -1.372 175.714 177.300 -0.357 0.000 1.337 30 P CA -0.416 62.545 63.100 -0.232 0.000 0.889 30 P CB 1.387 33.224 31.700 0.229 0.000 1.050 31 T N -1.325 112.787 114.554 -0.737 0.000 3.466 31 T HA 0.700 5.050 4.350 0.000 0.000 0.297 31 T C -0.287 174.334 174.700 -0.130 0.000 1.640 31 T CA -0.636 61.276 62.100 -0.313 0.000 1.631 31 T CB -0.295 68.409 68.868 -0.273 0.000 0.928 31 T HN 0.509 nan 8.240 nan 0.000 0.688 32 A N 2.519 125.309 122.820 -0.050 0.000 2.330 32 A HA 0.818 5.138 4.320 0.000 0.000 0.313 32 A C -0.596 177.012 177.584 0.040 0.000 1.124 32 A CA -0.864 51.219 52.037 0.077 0.000 0.774 32 A CB 0.981 19.932 19.000 -0.082 0.000 1.198 32 A HN 0.518 nan 8.150 nan 0.000 0.465 33 N N 0.874 119.617 118.700 0.071 0.000 2.432 33 N HA 0.557 5.297 4.740 0.000 0.000 0.292 33 N C -0.870 174.668 175.510 0.047 0.000 1.193 33 N CA -0.439 52.632 53.050 0.035 0.000 0.878 33 N CB 1.499 40.006 38.487 0.033 0.000 1.252 33 N HN 0.591 nan 8.380 nan 0.000 0.520 34 I N 0.557 121.142 120.570 0.024 0.000 2.331 34 I HA 0.250 4.420 4.170 0.000 0.000 0.292 34 I C 1.155 177.294 176.117 0.038 0.000 0.998 34 I CA -0.694 60.627 61.300 0.034 0.000 1.267 34 I CB 1.033 39.038 38.000 0.009 0.000 1.386 34 I HN 0.407 nan 8.210 nan 0.000 0.476 35 G N 7.421 116.251 108.800 0.051 0.000 2.343 35 G HA2 0.435 4.395 3.960 0.000 0.000 0.254 35 G HA3 0.435 4.395 3.960 0.000 0.000 0.254 35 G C -0.345 174.580 174.900 0.042 0.000 1.277 35 G CA -0.254 44.874 45.100 0.047 0.000 0.909 35 G HN 0.456 nan 8.290 nan 0.000 0.502 36 L N 1.666 122.908 121.223 0.030 0.000 2.271 36 L HA 0.705 5.045 4.340 0.000 0.000 0.265 36 L C -0.406 176.475 176.870 0.018 0.000 1.013 36 L CA -1.218 53.635 54.840 0.022 0.000 0.820 36 L CB 2.220 44.282 42.059 0.004 0.000 1.352 36 L HN 0.645 nan 8.230 nan 0.000 0.443 37 D N -1.883 118.523 120.400 0.009 0.000 2.610 37 D HA 0.186 4.826 4.640 0.000 0.000 0.271 37 D C 0.249 176.539 176.300 -0.017 0.000 1.174 37 D CA -0.896 53.106 54.000 0.004 0.000 0.949 37 D CB 1.370 42.180 40.800 0.018 0.000 1.430 37 D HN 0.407 nan 8.370 nan 0.000 0.467 38 K N -0.460 119.930 120.400 -0.017 0.000 2.077 38 K HA -0.256 4.065 4.320 0.000 0.000 0.213 38 K C 0.753 177.323 176.600 -0.051 0.000 1.051 38 K CA 2.219 58.488 56.287 -0.031 0.000 0.929 38 K CB -0.142 32.345 32.500 -0.022 0.000 0.715 38 K HN 0.379 nan 8.250 nan 0.000 0.451 39 D N -0.091 120.282 120.400 -0.045 0.000 2.085 39 D HA -0.116 4.524 4.640 0.000 0.000 0.199 39 D C 2.072 178.300 176.300 -0.120 0.000 0.981 39 D CA 1.241 55.201 54.000 -0.068 0.000 0.834 39 D CB -0.434 40.344 40.800 -0.035 0.000 0.992 39 D HN 0.062 nan 8.370 nan 0.000 0.457 40 V N 1.483 121.342 119.914 -0.091 0.000 2.392 40 V HA -0.255 3.865 4.120 0.000 0.000 0.249 40 V C 2.502 178.472 176.094 -0.205 0.000 1.059 40 V CA 1.464 63.686 62.300 -0.131 0.000 1.051 40 V CB -0.463 31.349 31.823 -0.018 0.000 0.658 40 V HN 0.204 nan 8.190 nan 0.000 0.455 41 M N -0.515 119.005 119.600 -0.134 0.000 2.159 41 M HA -0.195 4.285 4.480 0.000 0.000 0.263 41 M C 2.193 178.390 176.300 -0.172 0.000 1.063 41 M CA 1.878 57.102 55.300 -0.126 0.000 1.110 41 M CB -0.142 32.414 32.600 -0.073 0.000 1.374 41 M HN 0.376 nan 8.290 nan 0.000 0.411 42 E N -0.698 119.391 120.200 -0.184 0.000 2.152 42 E HA -0.166 4.184 4.350 0.000 0.000 0.192 42 E C 1.830 178.256 176.600 -0.289 0.000 0.983 42 E CA 1.166 57.452 56.400 -0.191 0.000 0.818 42 E CB 0.061 29.672 29.700 -0.148 0.000 0.758 42 E HN 0.620 nan 8.360 nan 0.000 0.467 43 C N 0.314 119.343 119.300 -0.452 0.000 2.432 43 C HA -0.021 4.439 4.460 0.000 0.000 0.280 43 C C 2.310 176.833 174.990 -0.779 0.000 1.353 43 C CA 0.314 58.863 59.018 -0.782 0.000 1.766 43 C CB -0.722 26.158 27.740 -1.433 0.000 1.924 43 C HN 0.420 nan 8.230 nan 0.000 0.509 44 L N 0.349 121.256 121.223 -0.527 0.000 2.558 44 L HA -0.037 4.303 4.340 0.000 0.000 0.225 44 L C 2.548 179.383 176.870 -0.058 0.000 1.128 44 L CA 0.494 55.203 54.840 -0.218 0.000 0.868 44 L CB -0.514 41.445 42.059 -0.166 0.000 1.006 44 L HN 0.321 nan 8.230 nan 0.000 0.454 45 Q N 0.348 120.050 119.800 -0.163 0.000 2.135 45 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 45 Q C -0.337 175.553 176.000 -0.183 0.000 0.981 45 Q CA 1.536 57.256 55.803 -0.138 0.000 0.856 45 Q CB -1.417 27.235 28.738 -0.144 0.000 0.902 45 Q HN 0.429 nan 8.270 nan 0.000 0.425 46 P HA -0.116 nan 4.420 nan 0.000 0.228 46 P C 0.114 177.053 177.300 -0.602 0.000 1.151 46 P CA 1.131 63.910 63.100 -0.534 0.000 0.770 46 P CB -0.226 30.990 31.700 -0.806 0.000 0.786 47 Y N -0.673 119.589 120.300 -0.064 0.000 2.584 47 Y HA 0.171 4.721 4.550 0.000 0.000 0.254 47 Y C 1.077 177.012 175.900 0.058 0.000 1.177 47 Y CA -0.979 57.145 58.100 0.040 0.000 1.216 47 Y CB -0.440 38.069 38.460 0.083 0.000 1.172 47 Y HN -0.080 nan 8.280 nan 0.000 0.529 48 K N 0.364 120.822 120.400 0.095 0.000 2.319 48 K HA 0.069 4.389 4.320 0.000 0.000 0.265 48 K C 0.296 176.942 176.600 0.075 0.000 1.000 48 K CA -0.081 56.249 56.287 0.072 0.000 0.943 48 K CB 0.358 32.867 32.500 0.016 0.000 0.950 48 K HN 0.134 nan 8.250 nan 0.000 0.485 49 N N 0.210 118.952 118.700 0.071 0.000 2.780 49 N HA -0.157 4.583 4.740 0.000 0.000 0.248 49 N C -1.758 173.802 175.510 0.084 0.000 1.102 49 N CA 0.865 53.950 53.050 0.058 0.000 0.697 49 N CB -1.079 37.426 38.487 0.030 0.000 1.028 49 N HN 0.608 nan 8.380 nan 0.000 0.554 50 L N -0.621 120.678 121.223 0.127 0.000 2.388 50 L HA 0.630 4.971 4.340 0.000 0.000 0.264 50 L C -0.079 176.892 176.870 0.168 0.000 0.998 50 L CA -1.278 53.657 54.840 0.158 0.000 0.817 50 L CB 2.149 44.351 42.059 0.239 0.000 1.338 50 L HN -0.203 nan 8.230 nan 0.000 0.414 51 V N 3.198 123.205 119.914 0.154 0.000 2.350 51 V HA 0.413 4.533 4.120 0.000 0.000 0.276 51 V C 0.189 176.385 176.094 0.169 0.000 1.028 51 V CA -0.564 61.842 62.300 0.175 0.000 0.860 51 V CB 1.368 33.290 31.823 0.165 0.000 0.990 51 V HN 0.531 nan 8.190 nan 0.000 0.453 52 V N 3.443 123.461 119.914 0.173 0.000 3.166 52 V HA 0.873 4.993 4.120 0.000 0.000 0.317 52 V C -0.818 175.293 176.094 0.027 0.000 1.136 52 V CA -0.877 61.483 62.300 0.100 0.000 1.035 52 V CB 1.924 33.831 31.823 0.140 0.000 1.110 52 V HN 0.835 nan 8.190 nan 0.000 0.450 53 Y N -0.838 119.287 120.300 -0.291 0.000 2.638 53 Y HA 1.062 5.612 4.550 0.000 0.000 0.339 53 Y C -0.059 175.314 175.900 -0.879 0.000 1.084 53 Y CA -0.244 57.487 58.100 -0.615 0.000 1.068 53 Y CB 1.596 39.814 38.460 -0.405 0.000 1.294 53 Y HN 1.421 nan 8.280 nan 0.000 0.480 54 G N -0.504 107.584 108.800 -1.186 0.000 2.360 54 G HA2 0.250 4.210 3.960 0.000 0.000 0.276 54 G HA3 0.250 4.210 3.960 0.000 0.000 0.276 54 G C -2.499 172.057 174.900 -0.573 0.000 1.256 54 G CA -1.339 43.273 45.100 -0.813 0.000 0.890 54 G HN 0.712 nan 8.290 nan 0.000 0.486 55 W N 0.093 121.530 121.300 0.229 0.000 2.570 55 W HA 0.695 5.355 4.660 0.000 0.000 0.337 55 W C 0.485 177.448 176.519 0.739 0.000 1.067 55 W CA 0.333 57.965 57.345 0.479 0.000 1.229 55 W CB 2.428 32.143 29.460 0.424 0.000 1.355 55 W HN 0.936 nan 8.180 nan 0.000 0.555 56 G N 0.401 109.715 108.800 0.857 0.000 2.684 56 G HA2 0.665 4.625 3.960 0.000 0.000 0.290 56 G HA3 0.665 4.625 3.960 0.000 0.000 0.290 56 G C -1.197 173.861 174.900 0.264 0.000 1.425 56 G CA -0.811 44.652 45.100 0.605 0.000 0.822 56 G HN 0.442 nan 8.290 nan 0.000 0.482 57 T N -2.874 111.730 114.554 0.085 0.000 2.901 57 T HA 0.774 5.124 4.350 0.000 0.000 0.293 57 T C -1.242 173.405 174.700 -0.088 0.000 1.084 57 T CA -0.812 61.204 62.100 -0.141 0.000 1.008 57 T CB 1.935 70.643 68.868 -0.268 0.000 1.170 57 T HN 0.880 nan 8.240 nan 0.000 0.509 58 V N 2.020 121.829 119.914 -0.174 0.000 2.638 58 V HA 0.847 4.967 4.120 0.000 0.000 0.306 58 V C -0.236 175.853 176.094 -0.008 0.000 1.052 58 V CA -0.474 61.688 62.300 -0.231 0.000 0.885 58 V CB 1.558 32.929 31.823 -0.753 0.000 0.999 58 V HN 1.411 nan 8.190 nan 0.000 0.424 59 S N 2.394 118.099 115.700 0.008 0.000 2.656 59 S HA 0.523 4.993 4.470 0.000 0.000 0.273 59 S C -0.479 174.151 174.600 0.051 0.000 1.168 59 S CA -0.441 57.787 58.200 0.047 0.000 0.817 59 S CB 1.757 64.967 63.200 0.016 0.000 1.146 59 S HN 1.278 nan 8.310 nan 0.000 0.475 60 Q N -0.511 119.313 119.800 0.040 0.000 2.417 60 Q HA -0.152 4.188 4.340 0.000 0.000 0.350 60 Q C -0.992 175.037 176.000 0.048 0.000 1.364 60 Q CA 0.436 56.262 55.803 0.037 0.000 1.024 60 Q CB -2.461 26.297 28.738 0.033 0.000 1.235 60 Q HN 0.561 nan 8.270 nan 0.000 0.388 61 V N 1.568 121.514 119.914 0.054 0.000 2.614 61 V HA 0.213 4.333 4.120 0.000 0.000 0.291 61 V C -1.579 174.508 176.094 -0.011 0.000 1.049 61 V CA -1.275 61.042 62.300 0.028 0.000 1.038 61 V CB 0.885 32.689 31.823 -0.032 0.000 0.980 61 V HN 0.395 nan 8.190 nan 0.000 0.481 62 P HA 0.162 nan 4.420 nan 0.000 0.258 62 P C 0.928 178.192 177.300 -0.060 0.000 1.187 62 P CA 1.504 64.598 63.100 -0.009 0.000 0.767 62 P CB 0.267 31.980 31.700 0.022 0.000 0.770 63 G N 3.221 111.990 108.800 -0.052 0.000 2.213 63 G HA2 -0.263 3.697 3.960 0.000 0.000 0.236 63 G HA3 -0.263 3.697 3.960 0.000 0.000 0.236 63 G C 0.329 175.178 174.900 -0.085 0.000 0.991 63 G CA -0.139 44.916 45.100 -0.074 0.000 0.629 63 G HN 0.549 nan 8.290 nan 0.000 0.517 64 K N -0.008 120.344 120.400 -0.079 0.000 3.278 64 K HA 0.547 4.867 4.320 0.000 0.000 0.200 64 K C 1.159 177.761 176.600 0.003 0.000 1.107 64 K CA 0.554 56.820 56.287 -0.034 0.000 0.923 64 K CB 0.708 33.190 32.500 -0.030 0.000 0.787 64 K HN 0.334 nan 8.250 nan 0.000 0.481 65 E N 0.858 121.053 120.200 -0.009 0.000 2.268 65 E HA -0.151 4.199 4.350 0.000 0.000 0.195 65 E C 2.112 178.704 176.600 -0.014 0.000 0.995 65 E CA 1.594 57.992 56.400 -0.002 0.000 0.836 65 E CB -0.608 29.091 29.700 -0.001 0.000 0.763 65 E HN 0.489 nan 8.360 nan 0.000 0.491 66 R N 0.964 121.449 120.500 -0.025 0.000 2.161 66 R HA 0.136 4.476 4.340 0.000 0.000 0.213 66 R C 1.488 177.738 176.300 -0.083 0.000 1.055 66 R CA 0.948 57.022 56.100 -0.043 0.000 0.996 66 R CB -0.369 29.910 30.300 -0.036 0.000 0.901 66 R HN 0.671 nan 8.270 nan 0.000 0.456 67 E N 0.677 120.811 120.200 -0.110 0.000 2.345 67 E HA 0.419 4.769 4.350 0.000 0.000 0.259 67 E C -0.544 175.846 176.600 -0.349 0.000 1.117 67 E CA 0.076 56.311 56.400 -0.276 0.000 0.913 67 E CB 1.388 30.872 29.700 -0.359 0.000 1.057 67 E HN 0.531 nan 8.360 nan 0.000 0.432 68 S N 0.683 116.042 115.700 -0.568 0.000 2.540 68 S HA 0.634 5.104 4.470 0.000 0.000 0.275 68 S C -1.119 173.082 174.600 -0.664 0.000 1.123 68 S CA -0.964 56.968 58.200 -0.446 0.000 0.907 68 S CB 0.651 63.724 63.200 -0.211 0.000 1.081 68 S HN 0.334 nan 8.310 nan 0.000 0.476 69 F N 0.899 120.802 119.950 -0.079 0.000 2.507 69 F HA 0.886 5.413 4.527 0.000 0.000 0.325 69 F C 1.013 176.611 175.800 -0.338 0.000 1.116 69 F CA 0.353 58.323 58.000 -0.049 0.000 0.930 69 F CB 1.981 41.131 39.000 0.249 0.000 1.146 69 F HN 1.292 nan 8.300 nan 0.000 0.447 70 G N 2.538 110.915 108.800 -0.706 0.000 2.362 70 G HA2 0.099 4.060 3.960 0.000 0.000 0.517 70 G HA3 0.099 4.060 3.960 0.000 0.000 0.517 70 G C -3.202 171.252 174.900 -0.743 0.000 1.256 70 G CA -1.318 43.019 45.100 -1.272 0.000 1.027 70 G HN 0.515 nan 8.290 nan 0.000 0.491 71 P HA 0.578 nan 4.420 nan 0.000 0.275 71 P C -1.455 175.714 177.300 -0.217 0.000 1.228 71 P CA 0.184 63.013 63.100 -0.451 0.000 0.786 71 P CB 0.514 31.979 31.700 -0.391 0.000 0.927 72 Y N 0.798 121.328 120.300 0.383 0.000 2.545 72 Y HA 0.416 4.967 4.550 0.000 0.000 0.348 72 Y C -2.119 174.059 175.900 0.463 0.000 1.002 72 Y CA -2.900 55.450 58.100 0.417 0.000 1.039 72 Y CB 1.084 39.663 38.460 0.199 0.000 1.271 72 Y HN 0.266 nan 8.280 nan 0.000 0.467 73 P HA 0.168 nan 4.420 nan 0.000 0.269 73 P C -1.097 176.338 177.300 0.225 0.000 1.209 73 P CA 0.214 63.231 63.100 -0.139 0.000 0.776 73 P CB 0.289 31.823 31.700 -0.278 0.000 0.876 74 F N -0.356 119.574 119.950 -0.034 0.000 2.631 74 F HA 0.833 5.360 4.527 0.000 0.000 0.308 74 F C -1.522 174.252 175.800 -0.044 0.000 1.097 74 F CA -1.477 56.477 58.000 -0.077 0.000 0.952 74 F CB 0.964 39.717 39.000 -0.412 0.000 1.307 74 F HN 0.381 nan 8.300 nan 0.000 0.450 75 A N 1.924 124.813 122.820 0.115 0.000 2.330 75 A HA 1.021 5.341 4.320 0.000 0.000 0.329 75 A C -1.090 176.693 177.584 0.333 0.000 1.135 75 A CA -0.371 51.750 52.037 0.140 0.000 0.817 75 A CB 1.204 20.328 19.000 0.207 0.000 1.269 75 A HN 1.998 nan 8.150 nan 0.000 0.469 76 A N 0.240 123.206 122.820 0.244 0.000 2.574 76 A HA 0.724 5.044 4.320 0.000 0.000 0.297 76 A C -0.503 177.135 177.584 0.089 0.000 1.062 76 A CA -0.392 51.646 52.037 0.001 0.000 0.686 76 A CB 1.182 20.250 19.000 0.113 0.000 1.285 76 A HN 1.012 nan 8.150 nan 0.000 0.403 77 S N 1.009 116.702 115.700 -0.012 0.000 2.442 77 S HA 0.604 5.074 4.470 0.000 0.000 0.297 77 S C -0.413 174.235 174.600 0.081 0.000 1.131 77 S CA -0.247 58.034 58.200 0.135 0.000 1.092 77 S CB 0.443 63.785 63.200 0.236 0.000 0.998 77 S HN 0.472 nan 8.310 nan 0.000 0.478 78 I N 3.311 123.955 120.570 0.123 0.000 2.359 78 I HA 0.633 4.803 4.170 0.000 0.000 0.284 78 I C 0.675 176.849 176.117 0.096 0.000 1.018 78 I CA -0.202 61.166 61.300 0.113 0.000 1.173 78 I CB 1.091 39.194 38.000 0.171 0.000 1.326 78 I HN 0.782 nan 8.210 nan 0.000 0.462 79 G N 4.447 113.286 108.800 0.066 0.000 2.634 79 G HA2 0.750 4.710 3.960 0.000 0.000 0.309 79 G HA3 0.750 4.710 3.960 0.000 0.000 0.309 79 G C -1.307 173.613 174.900 0.032 0.000 1.299 79 G CA -0.286 44.844 45.100 0.050 0.000 0.798 79 G HN 0.337 nan 8.290 nan 0.000 0.490 87 K N -0.305 120.082 120.400 -0.022 0.000 2.684 87 K HA 0.178 4.498 4.320 0.000 0.000 0.215 87 K C 0.833 177.423 176.600 -0.017 0.000 1.073 87 K CA 0.619 56.892 56.287 -0.023 0.000 1.197 87 K CB 0.078 32.565 32.500 -0.021 0.000 0.955 87 K HN 0.263 nan 8.250 nan 0.000 0.473 88 T N 0.389 114.935 114.554 -0.014 0.000 3.200 88 T HA 0.261 4.612 4.350 0.000 0.000 0.284 88 T C 0.224 174.922 174.700 -0.004 0.000 1.009 88 T CA -0.168 61.928 62.100 -0.007 0.000 0.907 88 T CB -0.793 68.072 68.868 -0.005 0.000 1.120 88 T HN 0.513 nan 8.240 nan 0.000 0.534 89 L N 1.489 122.707 121.223 -0.008 0.000 2.417 89 L HA 0.727 5.067 4.340 0.000 0.000 0.268 89 L C -0.440 176.432 176.870 0.003 0.000 1.158 89 L CA 0.459 55.298 54.840 -0.002 0.000 0.819 89 L CB 0.963 43.017 42.059 -0.009 0.000 1.112 89 L HN -0.093 nan 8.230 nan 0.000 0.458 90 T N 2.998 117.560 114.554 0.014 0.000 2.909 90 T HA 0.634 4.984 4.350 0.000 0.000 0.299 90 T C -1.202 173.509 174.700 0.019 0.000 1.073 90 T CA -0.419 61.690 62.100 0.015 0.000 0.999 90 T CB 1.811 70.690 68.868 0.018 0.000 1.098 90 T HN 0.510 nan 8.240 nan 0.000 0.477 91 V N 3.118 123.036 119.914 0.007 0.000 2.376 91 V HA 0.407 4.527 4.120 0.000 0.000 0.287 91 V C -0.244 175.812 176.094 -0.064 0.000 1.015 91 V CA -0.702 61.592 62.300 -0.010 0.000 0.834 91 V CB 1.437 33.262 31.823 0.003 0.000 1.001 91 V HN 0.827 nan 8.190 nan 0.000 0.428 92 E N 7.166 127.291 120.200 -0.125 0.000 2.092 92 E HA 0.369 4.719 4.350 0.000 0.000 0.271 92 E C -2.590 173.660 176.600 -0.585 0.000 0.919 92 E CA -1.779 54.465 56.400 -0.260 0.000 0.760 92 E CB 2.265 31.860 29.700 -0.176 0.000 1.106 92 E HN 0.443 nan 8.360 nan 0.000 0.408 93 P HA 0.152 nan 4.420 nan 0.000 0.288 93 P C -1.339 175.663 177.300 -0.497 0.000 1.267 93 P CA -0.521 62.250 63.100 -0.548 0.000 0.815 93 P CB 0.541 31.944 31.700 -0.495 0.000 0.989 94 Y N 1.551 121.867 120.300 0.027 0.000 2.686 94 Y HA 0.390 4.940 4.550 0.000 0.000 0.331 94 Y C 0.208 176.191 175.900 0.138 0.000 0.996 94 Y CA -1.022 57.145 58.100 0.112 0.000 1.293 94 Y CB -0.038 38.488 38.460 0.111 0.000 1.092 94 Y HN 0.179 nan 8.280 nan 0.000 0.524 95 F N 2.841 123.026 119.950 0.390 0.000 2.538 95 F HA 0.069 4.596 4.527 0.000 0.000 0.371 95 F C 0.532 176.452 175.800 0.200 0.000 1.087 95 F CA -0.236 57.973 58.000 0.348 0.000 1.250 95 F CB 0.647 39.897 39.000 0.417 0.000 1.110 95 F HN 0.282 nan 8.300 nan 0.000 0.570 96 L N 4.640 126.064 121.223 0.336 0.000 2.821 96 L HA 0.119 4.459 4.340 0.000 0.000 0.239 96 L C -0.526 176.363 176.870 0.033 0.000 1.391 96 L CA 0.373 55.295 54.840 0.137 0.000 1.231 96 L CB -2.024 40.082 42.059 0.078 0.000 1.598 96 L HN 0.517 nan 8.230 nan 0.000 0.428 97 H N -0.722 118.216 119.070 -0.221 0.000 3.046 97 H HA 0.454 5.010 4.556 0.000 0.000 0.363 97 H C -1.040 173.880 175.328 -0.680 0.000 1.203 97 H CA -0.646 55.017 56.048 -0.643 0.000 1.169 97 H CB 1.645 30.601 29.762 -1.343 0.000 1.851 97 H HN 0.130 nan 8.280 nan 0.000 0.546 98 E N 5.314 124.816 120.200 -1.164 0.000 2.101 98 E HA 0.111 4.461 4.350 0.000 0.000 0.260 98 E C -0.224 175.863 176.600 -0.854 0.000 0.897 98 E CA -0.294 55.662 56.400 -0.740 0.000 0.744 98 E CB 0.524 29.928 29.700 -0.493 0.000 1.140 98 E HN 0.571 nan 8.360 nan 0.000 0.419 99 F N 1.088 120.710 119.950 -0.547 0.000 2.293 99 F HA 0.107 4.634 4.527 0.000 0.000 0.297 99 F C 1.945 177.063 175.800 -1.137 0.000 1.089 99 F CA 0.958 58.395 58.000 -0.938 0.000 1.377 99 F CB 0.243 38.382 39.000 -1.434 0.000 1.051 99 F HN 0.709 nan 8.300 nan 0.000 0.511 100 G N -0.974 107.470 108.800 -0.593 0.000 2.175 100 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 100 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 100 G C -0.195 174.585 174.900 -0.199 0.000 0.982 100 G CA -0.026 44.855 45.100 -0.364 0.000 0.641 100 G HN 0.373 nan 8.290 nan 0.000 0.527 101 W N -0.496 120.840 121.300 0.060 0.000 3.059 101 W HA 0.553 5.213 4.660 0.000 0.000 0.329 101 W C -1.090 175.424 176.519 -0.008 0.000 1.246 101 W CA -1.251 56.099 57.345 0.008 0.000 1.190 101 W CB 0.004 29.470 29.460 0.011 0.000 1.423 101 W HN 0.028 nan 8.180 nan 0.000 0.571 102 D N 1.055 121.602 120.400 0.245 0.000 2.312 102 D HA 0.466 5.106 4.640 0.000 0.000 0.248 102 D C -0.331 176.014 176.300 0.074 0.000 1.086 102 D CA -0.030 53.916 54.000 -0.089 0.000 0.948 102 D CB 0.804 41.501 40.800 -0.171 0.000 1.162 102 D HN 0.286 nan 8.370 nan 0.000 0.446 103 F N -0.906 118.980 119.950 -0.107 0.000 2.577 103 F HA 0.367 4.894 4.527 0.000 0.000 0.342 103 F C -1.180 174.540 175.800 -0.133 0.000 1.479 103 F CA -1.252 56.711 58.000 -0.061 0.000 1.110 103 F CB -0.492 38.497 39.000 -0.018 0.000 1.306 103 F HN 0.106 nan 8.300 nan 0.000 0.554 104 Y N 1.415 121.711 120.300 -0.007 0.000 2.465 104 Y HA 0.485 5.036 4.550 0.000 0.000 0.331 104 Y C 1.408 177.316 175.900 0.012 0.000 1.102 104 Y CA 0.525 58.576 58.100 -0.083 0.000 1.358 104 Y CB 1.168 39.468 38.460 -0.265 0.000 1.213 104 Y HN 0.733 nan 8.280 nan 0.000 0.525 105 G N 1.175 110.091 108.800 0.194 0.000 2.213 105 G HA2 -0.208 3.753 3.960 0.000 0.000 0.236 105 G HA3 -0.208 3.753 3.960 0.000 0.000 0.236 105 G C 0.452 175.430 174.900 0.130 0.000 0.991 105 G CA -0.185 44.999 45.100 0.140 0.000 0.629 105 G HN 0.998 nan 8.290 nan 0.000 0.517 106 A N -0.292 122.626 122.820 0.162 0.000 2.327 106 A HA 0.693 5.013 4.320 0.000 0.000 0.255 106 A C 0.553 178.214 177.584 0.128 0.000 1.099 106 A CA 0.563 52.683 52.037 0.139 0.000 0.801 106 A CB 0.794 19.890 19.000 0.160 0.000 1.062 106 A HN 1.157 nan 8.150 nan 0.000 0.496 107 V N 0.909 120.879 119.914 0.092 0.000 2.427 107 V HA 0.389 4.509 4.120 0.000 0.000 0.286 107 V C -0.161 175.984 176.094 0.085 0.000 1.034 107 V CA -0.380 61.976 62.300 0.093 0.000 0.893 107 V CB 1.270 33.147 31.823 0.089 0.000 0.982 107 V HN 0.582 nan 8.190 nan 0.000 0.452 108 V N 5.791 125.768 119.914 0.104 0.000 2.459 108 V HA 0.488 4.608 4.120 0.000 0.000 0.295 108 V C -0.152 175.997 176.094 0.091 0.000 1.029 108 V CA -0.791 61.579 62.300 0.117 0.000 0.874 108 V CB 1.914 33.825 31.823 0.148 0.000 0.985 108 V HN 0.867 nan 8.190 nan 0.000 0.438 109 K N 6.373 126.867 120.400 0.156 0.000 2.413 109 K HA 0.676 4.997 4.320 0.000 0.000 0.257 109 K C -0.948 175.785 176.600 0.222 0.000 0.946 109 K CA -0.419 55.964 56.287 0.159 0.000 0.823 109 K CB 2.080 34.883 32.500 0.506 0.000 1.109 109 K HN 0.708 nan 8.250 nan 0.000 0.427 110 I N 0.264 120.769 120.570 -0.108 0.000 2.465 110 I HA 0.523 4.693 4.170 0.000 0.000 0.291 110 I C -0.600 175.524 176.117 0.012 0.000 1.014 110 I CA -1.072 60.218 61.300 -0.018 0.000 1.093 110 I CB 1.459 39.176 38.000 -0.471 0.000 1.267 110 I HN 0.484 nan 8.210 nan 0.000 0.431 111 I N 6.367 127.131 120.570 0.324 0.000 2.297 111 I HA 0.273 4.444 4.170 0.000 0.000 0.291 111 I C -0.346 175.745 176.117 -0.043 0.000 1.033 111 I CA -0.789 60.563 61.300 0.086 0.000 1.253 111 I CB 1.625 39.727 38.000 0.171 0.000 1.396 111 I HN 0.389 nan 8.210 nan 0.000 0.476 112 V N 7.988 127.613 119.914 -0.481 0.000 2.385 112 V HA 0.192 4.312 4.120 0.000 0.000 0.269 112 V C 0.808 176.605 176.094 -0.494 0.000 1.043 112 V CA -0.087 61.864 62.300 -0.583 0.000 0.906 112 V CB 1.467 32.624 31.823 -1.109 0.000 0.995 112 V HN 0.683 nan 8.190 nan 0.000 0.467 113 L N 4.139 125.020 121.223 -0.570 0.000 2.638 113 L HA 0.590 4.930 4.340 0.000 0.000 0.232 113 L C 0.983 177.446 176.870 -0.678 0.000 1.099 113 L CA 0.530 55.043 54.840 -0.545 0.000 0.883 113 L CB 0.566 42.273 42.059 -0.587 0.000 1.136 113 L HN 0.810 nan 8.230 nan 0.000 0.492 114 G N 0.152 108.188 108.800 -1.274 0.000 2.441 114 G HA2 0.343 4.303 3.960 0.000 0.000 0.294 114 G HA3 0.343 4.303 3.960 0.000 0.000 0.294 114 G C -1.953 172.191 174.900 -1.261 0.000 1.393 114 G CA -0.555 43.617 45.100 -1.546 0.000 0.796 114 G HN -0.005 nan 8.290 nan 0.000 0.494 115 E N -0.603 119.177 120.200 -0.701 0.000 2.199 115 E HA 0.617 4.967 4.350 0.000 0.000 0.269 115 E C -0.028 176.642 176.600 0.117 0.000 0.899 115 E CA -0.989 55.303 56.400 -0.181 0.000 0.772 115 E CB 2.373 32.017 29.700 -0.094 0.000 1.155 115 E HN 0.349 nan 8.360 nan 0.000 0.408 116 I N 1.272 121.916 120.570 0.124 0.000 2.556 116 I HA 0.073 4.243 4.170 0.000 0.000 0.251 116 I C 1.190 177.219 176.117 -0.148 0.000 1.105 116 I CA 0.375 61.635 61.300 -0.066 0.000 1.436 116 I CB 0.003 37.999 38.000 -0.008 0.000 1.139 116 I HN 0.630 nan 8.210 nan 0.000 0.438 117 R N -0.002 120.478 120.500 -0.033 0.000 2.835 117 R HA 0.350 4.690 4.340 0.000 0.000 0.271 117 R C -0.923 175.390 176.300 0.022 0.000 1.013 117 R CA -0.707 55.375 56.100 -0.030 0.000 0.876 117 R CB 0.724 30.993 30.300 -0.053 0.000 1.348 117 R HN -0.005 nan 8.270 nan 0.000 0.453 118 S N -0.248 115.455 115.700 0.005 0.000 2.632 118 S HA 0.242 4.712 4.470 0.000 0.000 0.267 118 S C 1.242 175.843 174.600 0.002 0.000 1.276 118 S CA -0.818 57.390 58.200 0.013 0.000 0.998 118 S CB 0.890 64.084 63.200 -0.010 0.000 0.953 118 S HN 0.646 nan 8.310 nan 0.000 0.547 119 M N 1.709 121.317 119.600 0.013 0.000 2.149 119 M HA 0.065 4.545 4.480 0.000 0.000 0.261 119 M C 1.614 177.856 176.300 -0.097 0.000 1.064 119 M CA 1.646 56.951 55.300 0.009 0.000 1.102 119 M CB -1.317 31.302 32.600 0.031 0.000 1.369 119 M HN 1.155 nan 8.290 nan 0.000 0.408 120 G N 0.475 109.191 108.800 -0.140 0.000 2.575 120 G HA2 -0.268 3.692 3.960 0.000 0.000 0.267 120 G HA3 -0.268 3.692 3.960 0.000 0.000 0.267 120 G C -0.231 174.438 174.900 -0.386 0.000 1.264 120 G CA 0.004 44.945 45.100 -0.265 0.000 0.935 120 G HN 0.848 nan 8.290 nan 0.000 0.568 121 S N -1.739 113.581 115.700 -0.633 0.000 2.587 121 S HA 0.784 5.254 4.470 0.000 0.000 0.269 121 S C -1.241 172.767 174.600 -0.986 0.000 1.154 121 S CA -0.552 57.235 58.200 -0.689 0.000 0.824 121 S CB 1.846 64.831 63.200 -0.359 0.000 1.118 121 S HN 1.458 nan 8.310 nan 0.000 0.462 122 F N 0.912 120.753 119.950 -0.181 0.000 2.551 122 F HA 0.591 5.118 4.527 0.000 0.000 0.316 122 F C 1.408 177.070 175.800 -0.229 0.000 1.089 122 F CA -0.871 57.022 58.000 -0.178 0.000 0.915 122 F CB 1.594 40.547 39.000 -0.078 0.000 1.186 122 F HN 0.684 nan 8.300 nan 0.000 0.456 123 H N 0.142 119.313 119.070 0.168 0.000 2.344 123 H HA 0.093 4.649 4.556 0.000 0.000 0.307 123 H C 0.749 176.130 175.328 0.087 0.000 1.057 123 H CA 1.166 57.270 56.048 0.093 0.000 1.373 123 H CB 0.268 30.064 29.762 0.057 0.000 1.421 123 H HN 0.502 nan 8.280 nan 0.000 0.532 124 S N 0.418 116.246 115.700 0.214 0.000 2.681 124 S HA 0.196 4.666 4.470 0.000 0.000 0.299 124 S C 1.033 175.662 174.600 0.049 0.000 1.113 124 S CA -0.749 57.517 58.200 0.109 0.000 1.013 124 S CB 2.197 65.446 63.200 0.081 0.000 1.076 124 S HN 0.081 nan 8.310 nan 0.000 0.534 125 L N 0.797 122.022 121.223 0.003 0.000 2.156 125 L HA 0.096 4.436 4.340 0.000 0.000 0.208 125 L C 2.511 179.324 176.870 -0.096 0.000 1.095 125 L CA 1.834 56.640 54.840 -0.055 0.000 0.770 125 L CB -1.120 40.916 42.059 -0.037 0.000 0.914 125 L HN 0.941 nan 8.230 nan 0.000 0.439 126 Q N -0.277 119.490 119.800 -0.055 0.000 2.167 126 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 126 Q C 2.124 178.076 176.000 -0.079 0.000 0.970 126 Q CA 1.667 57.434 55.803 -0.060 0.000 0.855 126 Q CB -0.292 28.430 28.738 -0.027 0.000 0.911 126 Q HN 0.549 nan 8.270 nan 0.000 0.438 127 A N 0.615 123.402 122.820 -0.054 0.000 1.902 127 A HA -0.132 4.188 4.320 0.000 0.000 0.217 127 A C 1.970 179.369 177.584 -0.308 0.000 1.181 127 A CA 1.377 53.395 52.037 -0.033 0.000 0.623 127 A CB -0.859 18.233 19.000 0.154 0.000 0.818 127 A HN 0.495 nan 8.150 nan 0.000 0.443 128 L N 0.297 121.166 121.223 -0.591 0.000 2.017 128 L HA -0.124 4.216 4.340 0.000 0.000 0.208 128 L C 2.447 179.005 176.870 -0.521 0.000 1.073 128 L CA 2.174 56.400 54.840 -1.023 0.000 0.745 128 L CB -0.918 40.701 42.059 -0.733 0.000 0.894 128 L HN 0.266 nan 8.230 nan 0.000 0.432 129 V N 0.490 120.224 119.914 -0.299 0.000 2.295 129 V HA -0.292 3.828 4.120 0.000 0.000 0.246 129 V C 2.353 178.358 176.094 -0.148 0.000 1.049 129 V CA 2.046 64.234 62.300 -0.186 0.000 1.024 129 V CB -0.652 31.097 31.823 -0.124 0.000 0.648 129 V HN 0.409 nan 8.190 nan 0.000 0.447 130 D N -0.247 120.076 120.400 -0.128 0.000 2.117 130 D HA -0.125 4.515 4.640 0.000 0.000 0.197 130 D C 2.326 178.583 176.300 -0.073 0.000 0.987 130 D CA 1.810 55.764 54.000 -0.077 0.000 0.829 130 D CB -0.406 40.368 40.800 -0.044 0.000 0.961 130 D HN 0.371 nan 8.370 nan 0.000 0.460 131 T N 0.660 115.155 114.554 -0.098 0.000 2.821 131 T HA -0.011 4.339 4.350 0.000 0.000 0.267 131 T C 2.131 176.799 174.700 -0.053 0.000 1.046 131 T CA 0.433 62.514 62.100 -0.033 0.000 1.139 131 T CB -0.059 68.865 68.868 0.094 0.000 0.871 131 T HN 0.149 nan 8.240 nan 0.000 0.454 132 I N 0.701 121.198 120.570 -0.122 0.000 2.439 132 I HA -0.100 4.070 4.170 0.000 0.000 0.251 132 I C 2.626 178.704 176.117 -0.064 0.000 1.139 132 I CA 1.017 62.260 61.300 -0.096 0.000 1.438 132 I CB -0.294 37.617 38.000 -0.148 0.000 1.085 132 I HN 0.189 nan 8.210 nan 0.000 0.427 133 K N 0.800 121.159 120.400 -0.068 0.000 2.063 133 K HA -0.235 4.085 4.320 0.000 0.000 0.208 133 K C 2.347 178.931 176.600 -0.027 0.000 1.048 133 K CA 1.881 58.140 56.287 -0.047 0.000 0.928 133 K CB -0.104 32.367 32.500 -0.048 0.000 0.713 133 K HN 0.189 nan 8.250 nan 0.000 0.442 134 S N 1.113 116.798 115.700 -0.025 0.000 2.370 134 S HA -0.179 4.291 4.470 0.000 0.000 0.226 134 S C 1.364 175.971 174.600 0.010 0.000 1.033 134 S CA 1.932 60.124 58.200 -0.013 0.000 1.011 134 S CB -0.392 62.790 63.200 -0.030 0.000 0.852 134 S HN 0.338 nan 8.310 nan 0.000 0.457 135 D N 0.815 121.215 120.400 0.001 0.000 2.117 135 D HA -0.055 4.585 4.640 0.000 0.000 0.197 135 D C 2.135 178.461 176.300 0.043 0.000 0.987 135 D CA 1.218 55.238 54.000 0.033 0.000 0.829 135 D CB -0.696 40.123 40.800 0.031 0.000 0.961 135 D HN 0.366 nan 8.370 nan 0.000 0.460 136 V N 0.665 120.581 119.914 0.004 0.000 2.307 136 V HA -0.235 3.885 4.120 0.000 0.000 0.245 136 V C 2.512 178.583 176.094 -0.040 0.000 1.045 136 V CA 1.492 63.778 62.300 -0.023 0.000 1.024 136 V CB -0.518 31.288 31.823 -0.028 0.000 0.651 136 V HN 0.101 nan 8.190 nan 0.000 0.449 137 Q N 0.060 119.851 119.800 -0.016 0.000 2.061 137 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 137 Q C 1.933 177.913 176.000 -0.032 0.000 0.984 137 Q CA 2.314 58.105 55.803 -0.020 0.000 0.846 137 Q CB -0.641 28.099 28.738 0.003 0.000 0.902 137 Q HN 0.583 nan 8.270 nan 0.000 0.421 138 F N 0.166 120.020 119.950 -0.159 0.000 2.084 138 F HA -0.143 4.384 4.527 0.000 0.000 0.296 138 F C 2.037 177.621 175.800 -0.359 0.000 1.111 138 F CA 2.080 59.946 58.000 -0.225 0.000 1.224 138 F CB -0.794 38.078 39.000 -0.213 0.000 0.991 138 F HN 0.064 nan 8.300 nan 0.000 0.471 139 T N 0.958 115.312 114.554 -0.334 0.000 2.699 139 T HA -0.218 4.132 4.350 0.000 0.000 0.268 139 T C 2.102 176.508 174.700 -0.490 0.000 1.036 139 T CA 1.792 63.560 62.100 -0.553 0.000 1.147 139 T CB -0.303 68.399 68.868 -0.277 0.000 0.862 139 T HN 0.262 nan 8.240 nan 0.000 0.446 140 R N 0.702 121.018 120.500 -0.306 0.000 2.092 140 R HA -0.065 4.275 4.340 0.000 0.000 0.231 140 R C 2.190 178.355 176.300 -0.226 0.000 1.119 140 R CA 1.369 57.333 56.100 -0.227 0.000 0.970 140 R CB -0.248 29.975 30.300 -0.128 0.000 0.864 140 R HN 0.375 nan 8.270 nan 0.000 0.440 141 D N 0.142 120.378 120.400 -0.272 0.000 2.144 141 D HA -0.117 4.523 4.640 0.000 0.000 0.200 141 D C 1.933 178.058 176.300 -0.291 0.000 0.978 141 D CA 1.076 54.932 54.000 -0.240 0.000 0.833 141 D CB 0.052 40.717 40.800 -0.226 0.000 0.961 141 D HN 0.090 nan 8.370 nan 0.000 0.470 142 M N 0.080 119.377 119.600 -0.505 0.000 2.123 142 M HA -0.007 4.473 4.480 0.000 0.000 0.263 142 M C 2.314 178.511 176.300 -0.171 0.000 1.069 142 M CA 0.805 55.843 55.300 -0.437 0.000 1.133 142 M CB -0.934 31.181 32.600 -0.808 0.000 1.356 142 M HN 0.029 nan 8.290 nan 0.000 0.415 143 L N -0.336 120.773 121.223 -0.190 0.000 2.465 143 L HA -0.158 4.182 4.340 0.000 0.000 0.224 143 L C 2.316 179.282 176.870 0.159 0.000 1.145 143 L CA 0.521 55.362 54.840 0.001 0.000 0.834 143 L CB -0.592 41.261 42.059 -0.342 0.000 0.944 143 L HN 0.327 nan 8.230 nan 0.000 0.451 144 Q N 0.892 120.716 119.800 0.040 0.000 2.311 144 Q HA -0.016 4.325 4.340 0.000 0.000 0.203 144 Q C 0.399 176.448 176.000 0.081 0.000 0.954 144 Q CA 0.710 56.557 55.803 0.074 0.000 0.885 144 Q CB 0.229 28.973 28.738 0.010 0.000 0.963 144 Q HN 0.264 nan 8.270 nan 0.000 0.471 145 K N 1.418 121.854 120.400 0.060 0.000 2.447 145 K HA 0.001 4.321 4.320 0.000 0.000 0.281 145 K C -1.991 174.679 176.600 0.116 0.000 1.031 145 K CA -1.138 55.190 56.287 0.068 0.000 1.019 145 K CB 0.535 33.063 32.500 0.047 0.000 0.918 145 K HN 0.013 nan 8.250 nan 0.000 0.476 146 P HA -0.262 nan 4.420 nan 0.000 0.218 146 P C 0.703 178.073 177.300 0.117 0.000 1.152 146 P CA 1.581 64.736 63.100 0.090 0.000 0.857 146 P CB 0.259 31.995 31.700 0.059 0.000 0.787 147 Q N -1.357 118.528 119.800 0.141 0.000 2.046 147 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 147 Q C 2.018 178.229 176.000 0.352 0.000 0.975 147 Q CA 1.242 57.160 55.803 0.192 0.000 0.836 147 Q CB -1.105 27.746 28.738 0.188 0.000 0.896 147 Q HN 0.206 nan 8.270 nan 0.000 0.428 148 L N 0.101 121.538 121.223 0.357 0.000 2.131 148 L HA -0.092 4.248 4.340 0.000 0.000 0.206 148 L C 2.374 179.612 176.870 0.614 0.000 1.087 148 L CA 1.245 56.384 54.840 0.498 0.000 0.767 148 L CB -0.670 41.573 42.059 0.306 0.000 0.917 148 L HN 0.156 nan 8.230 nan 0.000 0.441 149 Q N 0.521 120.575 119.800 0.422 0.000 2.197 149 Q HA -0.245 4.095 4.340 0.000 0.000 0.207 149 Q C 2.028 178.091 176.000 0.106 0.000 0.984 149 Q CA 1.747 57.757 55.803 0.346 0.000 0.869 149 Q CB -0.154 28.712 28.738 0.214 0.000 0.906 149 Q HN 0.527 nan 8.270 nan 0.000 0.426 150 E N -1.266 118.996 120.200 0.103 0.000 2.268 150 E HA -0.128 4.223 4.350 0.000 0.000 0.195 150 E C 1.228 177.759 176.600 -0.115 0.000 0.995 150 E CA 0.497 56.863 56.400 -0.057 0.000 0.836 150 E CB -0.115 29.519 29.700 -0.110 0.000 0.763 150 E HN 0.421 nan 8.360 nan 0.000 0.491 151 F N 0.698 120.641 119.950 -0.011 0.000 2.641 151 F HA -0.131 4.396 4.527 0.000 0.000 0.298 151 F C 2.519 178.254 175.800 -0.108 0.000 1.146 151 F CA 0.957 58.991 58.000 0.057 0.000 1.464 151 F CB -0.049 39.088 39.000 0.228 0.000 1.101 151 F HN 0.014 nan 8.300 nan 0.000 0.585 152 S N 0.113 115.532 115.700 -0.469 0.000 2.447 152 S HA -0.121 4.349 4.470 0.000 0.000 0.233 152 S C 1.524 176.043 174.600 -0.134 0.000 1.006 152 S CA 0.499 58.327 58.200 -0.620 0.000 0.957 152 S CB -0.339 62.119 63.200 -1.237 0.000 0.773 152 S HN 0.401 nan 8.310 nan 0.000 0.507 153 R N 0.390 120.834 120.500 -0.092 0.000 2.586 153 R HA 0.357 4.697 4.340 0.000 0.000 0.306 153 R C -0.279 176.018 176.300 -0.005 0.000 1.079 153 R CA -0.248 55.824 56.100 -0.047 0.000 1.083 153 R CB -0.106 30.126 30.300 -0.114 0.000 1.306 153 R HN 0.515 nan 8.270 nan 0.000 0.567 154 H N -0.004 119.074 119.070 0.012 0.000 2.615 154 H HA 0.011 4.567 4.556 0.000 0.000 0.363 154 H C 1.347 176.613 175.328 -0.104 0.000 1.148 154 H CA 0.483 56.470 56.048 -0.102 0.000 1.401 154 H CB 1.137 30.799 29.762 -0.167 0.000 1.461 154 H HN 0.114 nan 8.280 nan 0.000 0.588 155 S N 3.227 118.831 115.700 -0.161 0.000 2.481 155 S HA -0.101 4.369 4.470 0.000 0.000 0.231 155 S C 1.916 176.473 174.600 -0.071 0.000 0.996 155 S CA 0.586 58.727 58.200 -0.098 0.000 0.942 155 S CB -0.079 63.023 63.200 -0.163 0.000 0.768 155 S HN 0.621 nan 8.310 nan 0.000 0.520 156 L N -0.409 120.755 121.223 -0.099 0.000 2.201 156 L HA 0.071 4.411 4.340 0.000 0.000 0.212 156 L C 1.891 178.572 176.870 -0.314 0.000 1.105 156 L CA 0.932 55.508 54.840 -0.439 0.000 0.775 156 L CB -0.506 40.956 42.059 -0.995 0.000 0.913 156 L HN 0.248 nan 8.230 nan 0.000 0.440 157 F N 0.053 120.008 119.950 0.008 0.000 2.407 157 F HA -0.102 4.425 4.527 0.000 0.000 0.299 157 F C 2.165 177.973 175.800 0.013 0.000 1.097 157 F CA 0.770 58.811 58.000 0.068 0.000 1.422 157 F CB -0.359 38.688 39.000 0.079 0.000 1.067 157 F HN 0.118 nan 8.300 nan 0.000 0.539 158 E N -0.812 119.464 120.200 0.127 0.000 2.474 158 E HA 0.038 4.388 4.350 0.000 0.000 0.195 158 E C 0.699 177.300 176.600 0.001 0.000 1.039 158 E CA -0.111 56.318 56.400 0.048 0.000 0.881 158 E CB 0.196 29.906 29.700 0.016 0.000 0.970 158 E HN 0.049 nan 8.360 nan 0.000 0.486 159 S N 2.585 118.269 115.700 -0.027 0.000 2.544 159 S HA 0.023 4.493 4.470 0.000 0.000 0.290 159 S C -1.196 173.383 174.600 -0.035 0.000 1.276 159 S CA -1.140 57.021 58.200 -0.065 0.000 1.075 159 S CB 0.655 63.774 63.200 -0.135 0.000 0.849 159 S HN 0.036 nan 8.310 nan 0.000 0.494 160 P HA 0.072 nan 4.420 nan 0.000 0.245 160 P C 0.300 177.579 177.300 -0.035 0.000 1.212 160 P CA -0.014 63.069 63.100 -0.029 0.000 0.774 160 P CB -0.056 31.626 31.700 -0.030 0.000 0.999 161 S N 0.862 116.523 115.700 -0.064 0.000 2.560 161 S HA 0.128 4.598 4.470 0.000 0.000 0.284 161 S C 1.394 175.962 174.600 -0.052 0.000 1.327 161 S CA 0.117 58.267 58.200 -0.085 0.000 1.055 161 S CB 0.245 63.339 63.200 -0.175 0.000 0.868 161 S HN 0.257 nan 8.310 nan 0.000 0.506 162 S N 2.642 118.320 115.700 -0.037 0.000 2.524 162 S HA 0.119 4.589 4.470 0.000 0.000 0.215 162 S C 0.494 175.101 174.600 0.012 0.000 0.986 162 S CA -0.313 57.886 58.200 -0.002 0.000 0.911 162 S CB -0.325 62.878 63.200 0.005 0.000 0.805 162 S HN 0.672 nan 8.310 nan 0.000 0.501 163 T N 4.714 119.259 114.554 -0.015 0.000 2.758 163 T HA 0.370 4.721 4.350 0.000 0.000 0.281 163 T C 0.029 174.791 174.700 0.103 0.000 0.963 163 T CA 0.189 62.309 62.100 0.033 0.000 1.201 163 T CB -0.682 68.193 68.868 0.011 0.000 0.906 163 T HN 0.570 nan 8.240 nan 0.000 0.528 164 I N 2.086 122.725 120.570 0.114 0.000 2.647 164 I HA 0.686 4.856 4.170 0.000 0.000 0.295 164 I C -2.393 173.795 176.117 0.119 0.000 1.078 164 I CA -2.857 58.526 61.300 0.138 0.000 1.048 164 I CB 1.812 39.878 38.000 0.110 0.000 1.239 164 I HN 0.282 nan 8.210 nan 0.000 0.421 165 P HA 0.243 nan 4.420 nan 0.000 0.273 165 P C -1.722 175.728 177.300 0.251 0.000 1.250 165 P CA 0.151 63.342 63.100 0.150 0.000 0.793 165 P CB 0.750 32.511 31.700 0.101 0.000 1.011 166 Y N 0.124 120.490 120.300 0.110 0.000 2.482 166 Y HA 0.548 5.098 4.550 0.000 0.000 0.334 166 Y C -2.039 173.988 175.900 0.210 0.000 1.091 166 Y CA -1.249 56.949 58.100 0.164 0.000 1.027 166 Y CB 1.528 40.103 38.460 0.191 0.000 1.306 166 Y HN 0.317 nan 8.280 nan 0.000 0.446 167 F N 5.263 124.819 119.950 -0.657 0.000 2.556 167 F HA 0.649 5.176 4.527 0.000 0.000 0.314 167 F C -1.307 174.172 175.800 -0.535 0.000 1.106 167 F CA -0.413 57.337 58.000 -0.417 0.000 0.911 167 F CB 1.701 40.543 39.000 -0.263 0.000 1.190 167 F HN 0.582 nan 8.300 nan 0.000 0.448 168 E N 4.575 124.407 120.200 -0.613 0.000 2.313 168 E HA 0.171 4.521 4.350 0.000 0.000 0.280 168 E C -1.761 174.693 176.600 -0.243 0.000 0.898 168 E CA -0.786 55.472 56.400 -0.236 0.000 0.803 168 E CB 1.102 30.814 29.700 0.021 0.000 1.286 168 E HN 0.534 nan 8.360 nan 0.000 0.401 169 D N 3.584 123.964 120.400 -0.034 0.000 2.455 169 D HA 0.161 4.801 4.640 0.000 0.000 0.241 169 D C -0.273 176.061 176.300 0.057 0.000 1.138 169 D CA 0.286 54.323 54.000 0.061 0.000 0.877 169 D CB 0.664 41.556 40.800 0.154 0.000 1.187 169 D HN 0.284 nan 8.370 nan 0.000 0.451 170 L N 1.588 122.850 121.223 0.065 0.000 2.319 170 L HA 0.596 4.936 4.340 0.000 0.000 0.281 170 L C -2.469 174.481 176.870 0.133 0.000 1.005 170 L CA -1.684 53.213 54.840 0.094 0.000 0.828 170 L CB 1.314 43.421 42.059 0.080 0.000 1.227 170 L HN 0.073 nan 8.230 nan 0.000 0.415 171 P HA 0.000 nan 4.420 nan 0.000 0.216 171 P CA 0.000 63.176 63.100 0.127 0.000 0.800 171 P CB 0.000 31.757 31.700 0.095 0.000 0.726