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 2p6s_1_C DATA FIRST_RESID 5 DATA SEQUENCE TLDKTDIKIL QVLQENGRLT NVELSERVAL SPSPCLRRLK QLEDAGIVRQ DATA SEQUENCE YAALLSPESV NLGLQAFIRV SIRKAKDARE DFAASVRKWP EVLSCFALTG DATA SEQUENCE ETDYLLQAFF TDXNAFSHFV LDTLLSHHGV QDAQSSFVLK EIKHTTSLPL DATA SEQUENCE NHLL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.700 174.700 0.000 0.000 1.109 5 T CA 0.000 62.101 62.100 0.002 0.000 1.349 5 T CB 0.000 68.869 68.868 0.002 0.000 0.612 6 L N 5.417 126.639 121.223 -0.002 0.000 2.574 6 L HA 0.414 4.754 4.340 -0.001 0.000 0.258 6 L C -0.402 176.460 176.870 -0.013 0.000 1.520 6 L CA -0.393 54.442 54.840 -0.008 0.000 0.775 6 L CB 0.809 42.863 42.059 -0.009 0.000 1.028 6 L HN 0.809 nan 8.230 nan 0.000 0.516 7 D N -0.993 119.401 120.400 -0.010 0.000 2.360 7 D HA 0.078 4.717 4.640 -0.001 0.000 0.242 7 D C 1.069 177.359 176.300 -0.016 0.000 1.184 7 D CA -0.388 53.605 54.000 -0.012 0.000 0.930 7 D CB 0.933 41.729 40.800 -0.007 0.000 1.161 7 D HN -0.031 nan 8.370 nan 0.000 0.447 8 K N 0.030 120.420 120.400 -0.017 0.000 2.090 8 K HA -0.239 4.081 4.320 -0.001 0.000 0.218 8 K C 1.966 178.555 176.600 -0.018 0.000 1.055 8 K CA 2.511 58.786 56.287 -0.020 0.000 0.941 8 K CB -0.947 31.544 32.500 -0.016 0.000 0.722 8 K HN 0.632 nan 8.250 nan 0.000 0.458 9 T N 1.185 115.732 114.554 -0.012 0.000 2.821 9 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 9 T C 1.427 176.122 174.700 -0.007 0.000 1.046 9 T CA 1.292 63.388 62.100 -0.008 0.000 1.139 9 T CB -0.228 68.638 68.868 -0.004 0.000 0.871 9 T HN 0.178 nan 8.240 nan 0.000 0.454 10 D N 0.996 121.391 120.400 -0.009 0.000 2.178 10 D HA 0.001 4.640 4.640 -0.001 0.000 0.201 10 D C 1.957 178.248 176.300 -0.015 0.000 0.980 10 D CA 0.711 54.706 54.000 -0.008 0.000 0.842 10 D CB -0.142 40.654 40.800 -0.007 0.000 0.948 10 D HN 0.418 nan 8.370 nan 0.000 0.472 11 I N 0.231 120.786 120.570 -0.025 0.000 2.406 11 I HA -0.140 4.030 4.170 -0.001 0.000 0.249 11 I C 2.384 178.484 176.117 -0.029 0.000 1.122 11 I CA 0.446 61.723 61.300 -0.038 0.000 1.431 11 I CB -0.069 37.896 38.000 -0.059 0.000 1.087 11 I HN -0.190 nan 8.210 nan 0.000 0.424 12 K N 1.522 121.910 120.400 -0.020 0.000 2.097 12 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 12 K C 1.995 178.592 176.600 -0.005 0.000 1.049 12 K CA 1.469 57.748 56.287 -0.013 0.000 0.933 12 K CB -0.336 32.158 32.500 -0.009 0.000 0.717 12 K HN 0.302 nan 8.250 nan 0.000 0.442 13 I N 0.818 121.387 120.570 -0.001 0.000 2.076 13 I HA -0.345 3.824 4.170 -0.001 0.000 0.237 13 I C 2.351 178.474 176.117 0.009 0.000 1.059 13 I CA 1.163 62.468 61.300 0.010 0.000 1.317 13 I CB -0.333 37.675 38.000 0.014 0.000 1.037 13 I HN 0.076 nan 8.210 nan 0.000 0.398 14 L N 0.005 121.226 121.223 -0.003 0.000 2.013 14 L HA -0.313 4.027 4.340 -0.001 0.000 0.212 14 L C 2.736 179.598 176.870 -0.013 0.000 1.073 14 L CA 1.658 56.490 54.840 -0.013 0.000 0.753 14 L CB -0.758 41.286 42.059 -0.026 0.000 0.890 14 L HN 0.371 nan 8.230 nan 0.000 0.432 15 Q N -0.699 119.092 119.800 -0.016 0.000 2.077 15 Q HA -0.218 4.122 4.340 -0.001 0.000 0.206 15 Q C 2.299 178.298 176.000 -0.002 0.000 0.989 15 Q CA 1.881 57.676 55.803 -0.013 0.000 0.853 15 Q CB -0.251 28.476 28.738 -0.018 0.000 0.907 15 Q HN 0.401 nan 8.270 nan 0.000 0.418 16 V N 0.930 120.847 119.914 0.006 0.000 2.307 16 V HA -0.232 3.888 4.120 -0.001 0.000 0.245 16 V C 2.190 178.301 176.094 0.028 0.000 1.045 16 V CA 1.419 63.728 62.300 0.015 0.000 1.024 16 V CB -0.482 31.351 31.823 0.017 0.000 0.651 16 V HN 0.350 nan 8.190 nan 0.000 0.449 17 L N -0.517 120.729 121.223 0.039 0.000 2.141 17 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 17 L C 2.696 179.594 176.870 0.046 0.000 1.094 17 L CA 1.390 56.273 54.840 0.072 0.000 0.763 17 L CB -0.614 41.511 42.059 0.111 0.000 0.908 17 L HN 0.408 nan 8.230 nan 0.000 0.437 18 Q N -0.267 119.538 119.800 0.008 0.000 2.152 18 Q HA -0.221 4.118 4.340 -0.001 0.000 0.206 18 Q C 2.075 178.081 176.000 0.010 0.000 0.985 18 Q CA 1.445 57.243 55.803 -0.007 0.000 0.863 18 Q CB 0.042 28.770 28.738 -0.018 0.000 0.904 18 Q HN 0.502 nan 8.270 nan 0.000 0.422 19 E N 0.176 120.386 120.200 0.017 0.000 2.086 19 E HA 0.014 4.363 4.350 -0.001 0.000 0.190 19 E C 0.434 177.054 176.600 0.032 0.000 0.975 19 E CA 0.615 57.027 56.400 0.021 0.000 0.813 19 E CB 0.078 29.788 29.700 0.016 0.000 0.768 19 E HN 0.355 nan 8.360 nan 0.000 0.457 20 N N 0.959 119.683 118.700 0.041 0.000 2.918 20 N HA 0.159 4.898 4.740 -0.001 0.000 0.270 20 N C 0.754 176.312 175.510 0.079 0.000 1.536 20 N CA -0.033 53.045 53.050 0.048 0.000 0.877 20 N CB 1.368 39.876 38.487 0.035 0.000 1.190 20 N HN 0.049 nan 8.380 nan 0.000 0.492 21 G N 0.879 109.743 108.800 0.107 0.000 2.462 21 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.220 21 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.220 21 G C 1.548 176.543 174.900 0.159 0.000 1.121 21 G CA 0.623 45.851 45.100 0.213 0.000 0.758 21 G HN 0.365 nan 8.290 nan 0.000 0.559 22 R N -0.559 119.981 120.500 0.067 0.000 2.246 22 R HA 0.264 4.604 4.340 -0.001 0.000 0.199 22 R C 1.035 177.327 176.300 -0.013 0.000 0.984 22 R CA -0.320 55.782 56.100 0.004 0.000 1.015 22 R CB -0.313 29.990 30.300 0.006 0.000 0.930 22 R HN 0.245 nan 8.270 nan 0.000 0.475 23 L N 2.696 123.926 121.223 0.012 0.000 2.640 23 L HA -0.102 4.237 4.340 -0.001 0.000 0.300 23 L C 0.331 177.192 176.870 -0.014 0.000 1.259 23 L CA 0.734 55.577 54.840 0.005 0.000 0.879 23 L CB 0.275 42.346 42.059 0.021 0.000 1.125 23 L HN 0.413 nan 8.230 nan 0.000 0.507 24 T N -0.208 114.338 114.554 -0.014 0.000 2.913 24 T HA 0.023 4.372 4.350 -0.001 0.000 0.297 24 T C 0.913 175.605 174.700 -0.013 0.000 1.029 24 T CA -0.507 61.581 62.100 -0.020 0.000 1.104 24 T CB 0.963 69.822 68.868 -0.016 0.000 0.964 24 T HN 0.639 nan 8.240 nan 0.000 0.532 25 N N 1.390 120.080 118.700 -0.018 0.000 2.272 25 N HA -0.122 4.617 4.740 -0.001 0.000 0.185 25 N C 1.517 177.024 175.510 -0.004 0.000 1.014 25 N CA 1.281 54.326 53.050 -0.009 0.000 0.870 25 N CB -0.580 37.899 38.487 -0.012 0.000 0.975 25 N HN 0.551 nan 8.380 nan 0.000 0.433 26 V N 0.510 120.420 119.914 -0.006 0.000 2.261 26 V HA -0.186 3.933 4.120 -0.001 0.000 0.246 26 V C 2.125 178.219 176.094 -0.001 0.000 1.047 26 V CA 1.843 64.141 62.300 -0.004 0.000 1.015 26 V CB -0.627 31.193 31.823 -0.005 0.000 0.642 26 V HN 0.375 nan 8.190 nan 0.000 0.446 27 E N -0.230 119.970 120.200 -0.001 0.000 2.106 27 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 27 E C 2.123 178.726 176.600 0.005 0.000 0.984 27 E CA 1.202 57.603 56.400 0.002 0.000 0.806 27 E CB -0.186 29.515 29.700 0.002 0.000 0.750 27 E HN 0.413 nan 8.360 nan 0.000 0.458 28 L N 1.244 122.472 121.223 0.007 0.000 2.027 28 L HA -0.170 4.170 4.340 -0.001 0.000 0.206 28 L C 2.391 179.267 176.870 0.010 0.000 1.074 28 L CA 2.277 57.125 54.840 0.012 0.000 0.745 28 L CB -0.818 41.252 42.059 0.019 0.000 0.898 28 L HN 0.065 nan 8.230 nan 0.000 0.433 29 S N -1.424 114.280 115.700 0.007 0.000 2.419 29 S HA -0.277 4.193 4.470 -0.001 0.000 0.235 29 S C 1.933 176.536 174.600 0.004 0.000 1.019 29 S CA 1.412 59.615 58.200 0.005 0.000 0.982 29 S CB -0.730 62.472 63.200 0.003 0.000 0.789 29 S HN 0.693 nan 8.310 nan 0.000 0.490 30 E N 1.210 121.412 120.200 0.003 0.000 2.112 30 E HA -0.031 4.319 4.350 -0.001 0.000 0.190 30 E C 2.302 178.904 176.600 0.003 0.000 0.979 30 E CA 0.427 56.828 56.400 0.003 0.000 0.814 30 E CB -0.004 29.697 29.700 0.002 0.000 0.762 30 E HN 0.547 nan 8.360 nan 0.000 0.460 31 R N 0.052 120.555 120.500 0.005 0.000 2.193 31 R HA -0.042 4.298 4.340 -0.001 0.000 0.213 31 R C 2.072 178.374 176.300 0.003 0.000 1.055 31 R CA 1.132 57.234 56.100 0.005 0.000 0.995 31 R CB 0.213 30.517 30.300 0.007 0.000 0.893 31 R HN 0.209 nan 8.270 nan 0.000 0.459 32 V N -3.102 116.814 119.914 0.004 0.000 3.483 32 V HA 0.492 4.612 4.120 -0.001 0.000 0.301 32 V C 0.473 176.568 176.094 0.001 0.000 1.389 32 V CA 0.010 62.312 62.300 0.002 0.000 1.101 32 V CB 0.086 31.911 31.823 0.004 0.000 0.971 32 V HN 0.155 nan 8.190 nan 0.000 0.434 33 A N 0.595 123.416 122.820 0.001 0.000 2.237 33 A HA -0.098 4.222 4.320 -0.001 0.000 0.281 33 A C -0.385 177.200 177.584 0.001 0.000 1.414 33 A CA 1.373 53.410 52.037 0.001 0.000 0.733 33 A CB -2.092 16.908 19.000 -0.000 0.000 1.168 33 A HN 0.844 nan 8.150 nan 0.000 0.347 34 L N 0.229 121.453 121.223 0.002 0.000 2.505 34 L HA 0.434 4.773 4.340 -0.001 0.000 0.259 34 L C 0.639 177.510 176.870 0.002 0.000 0.952 34 L CA -0.837 54.004 54.840 0.002 0.000 0.840 34 L CB 2.253 44.313 42.059 0.003 0.000 1.358 34 L HN 0.424 nan 8.230 nan 0.000 0.409 35 S N 2.347 118.048 115.700 0.001 0.000 2.558 35 S HA 0.019 4.489 4.470 -0.001 0.000 0.287 35 S C -1.619 172.981 174.600 0.001 0.000 1.321 35 S CA -0.693 57.508 58.200 0.001 0.000 1.048 35 S CB 0.816 64.016 63.200 0.000 0.000 0.844 35 S HN 0.456 nan 8.310 nan 0.000 0.512 36 P HA -0.119 nan 4.420 nan 0.000 0.216 36 P C 1.431 178.731 177.300 0.001 0.000 1.153 36 P CA 1.246 64.347 63.100 0.000 0.000 0.858 36 P CB -0.054 31.645 31.700 -0.002 0.000 0.789 37 S N 0.088 115.788 115.700 0.000 0.000 2.359 37 S HA -0.136 4.334 4.470 -0.001 0.000 0.223 37 S C -0.449 174.153 174.600 0.002 0.000 1.039 37 S CA 2.030 60.230 58.200 0.001 0.000 1.042 37 S CB -2.527 60.673 63.200 0.000 0.000 0.915 37 S HN 0.343 nan 8.310 nan 0.000 0.439 38 P HA 0.149 nan 4.420 nan 0.000 0.224 38 P C 1.680 178.983 177.300 0.006 0.000 1.157 38 P CA 0.415 63.517 63.100 0.004 0.000 0.799 38 P CB -0.294 31.408 31.700 0.003 0.000 0.809 39 C N -0.777 118.526 119.300 0.006 0.000 2.411 39 C HA -0.071 4.389 4.460 -0.001 0.000 0.279 39 C C 2.410 177.407 174.990 0.011 0.000 1.288 39 C CA 0.602 59.625 59.018 0.009 0.000 1.764 39 C CB -1.899 25.845 27.740 0.007 0.000 1.974 39 C HN 0.124 nan 8.230 nan 0.000 0.498 40 L N -0.020 121.208 121.223 0.008 0.000 2.341 40 L HA 0.054 4.393 4.340 -0.001 0.000 0.214 40 L C 2.865 179.742 176.870 0.011 0.000 1.115 40 L CA 0.757 55.602 54.840 0.008 0.000 0.820 40 L CB -0.655 41.406 42.059 0.002 0.000 0.944 40 L HN 0.369 nan 8.230 nan 0.000 0.452 41 R N -0.147 120.359 120.500 0.010 0.000 2.062 41 R HA -0.120 4.220 4.340 -0.001 0.000 0.226 41 R C 2.336 178.644 176.300 0.013 0.000 1.125 41 R CA 1.042 57.148 56.100 0.010 0.000 0.966 41 R CB -0.025 30.279 30.300 0.007 0.000 0.861 41 R HN 0.221 nan 8.270 nan 0.000 0.433 42 R N 0.346 120.854 120.500 0.013 0.000 2.083 42 R HA -0.168 4.171 4.340 -0.001 0.000 0.237 42 R C 2.311 178.625 176.300 0.022 0.000 1.137 42 R CA 1.593 57.701 56.100 0.015 0.000 0.951 42 R CB -0.500 29.808 30.300 0.012 0.000 0.851 42 R HN 0.172 nan 8.270 nan 0.000 0.434 43 L N 1.435 122.675 121.223 0.030 0.000 2.056 43 L HA -0.146 4.194 4.340 -0.001 0.000 0.207 43 L C 2.094 178.997 176.870 0.054 0.000 1.078 43 L CA 1.851 56.720 54.840 0.048 0.000 0.749 43 L CB -0.459 41.635 42.059 0.059 0.000 0.901 43 L HN 0.010 nan 8.230 nan 0.000 0.433 44 K N -1.000 119.424 120.400 0.040 0.000 2.097 44 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 44 K C 2.038 178.658 176.600 0.033 0.000 1.049 44 K CA 1.626 57.936 56.287 0.039 0.000 0.933 44 K CB -0.095 32.420 32.500 0.025 0.000 0.717 44 K HN 0.511 nan 8.250 nan 0.000 0.442 45 Q N 0.171 119.986 119.800 0.025 0.000 2.224 45 Q HA -0.087 4.252 4.340 -0.001 0.000 0.203 45 Q C 2.070 178.082 176.000 0.020 0.000 0.970 45 Q CA 0.940 56.755 55.803 0.020 0.000 0.865 45 Q CB 0.072 28.819 28.738 0.014 0.000 0.922 45 Q HN 0.371 nan 8.270 nan 0.000 0.445 46 L N 0.190 121.428 121.223 0.024 0.000 2.109 46 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 46 L C 2.056 178.939 176.870 0.022 0.000 1.086 46 L CA 1.008 55.859 54.840 0.019 0.000 0.760 46 L CB -0.187 41.884 42.059 0.019 0.000 0.910 46 L HN 0.222 nan 8.230 nan 0.000 0.437 47 E N 0.007 120.235 120.200 0.045 0.000 2.106 47 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 47 E C 1.068 177.691 176.600 0.039 0.000 0.984 47 E CA 1.110 57.546 56.400 0.059 0.000 0.806 47 E CB 0.153 29.919 29.700 0.111 0.000 0.750 47 E HN 0.444 nan 8.360 nan 0.000 0.458 48 D N -0.781 119.638 120.400 0.032 0.000 2.349 48 D HA 0.067 4.707 4.640 -0.001 0.000 0.214 48 D C 0.989 177.299 176.300 0.016 0.000 1.063 48 D CA 0.233 54.247 54.000 0.023 0.000 0.847 48 D CB 0.646 41.459 40.800 0.021 0.000 0.933 48 D HN 0.095 nan 8.370 nan 0.000 0.513 49 A N -0.187 122.641 122.820 0.014 0.000 2.267 49 A HA 0.505 4.824 4.320 -0.001 0.000 0.213 49 A C 1.824 179.412 177.584 0.007 0.000 1.192 49 A CA 0.980 53.023 52.037 0.010 0.000 0.851 49 A CB 0.265 19.271 19.000 0.009 0.000 0.881 49 A HN 0.229 nan 8.150 nan 0.000 0.494 50 G N -0.300 108.503 108.800 0.005 0.000 2.284 50 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.216 50 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.216 50 G C 1.109 176.004 174.900 -0.009 0.000 1.009 50 G CA 0.241 45.341 45.100 0.000 0.000 0.625 50 G HN 0.311 nan 8.290 nan 0.000 0.501 51 I N 1.045 121.609 120.570 -0.009 0.000 2.068 51 I HA -0.181 3.988 4.170 -0.001 0.000 0.238 51 I C 1.504 177.595 176.117 -0.044 0.000 1.046 51 I CA 1.658 62.947 61.300 -0.018 0.000 1.306 51 I CB -0.534 37.458 38.000 -0.013 0.000 1.023 51 I HN 0.093 nan 8.210 nan 0.000 0.399 52 V N 3.298 123.174 119.914 -0.063 0.000 2.370 52 V HA 0.018 4.137 4.120 -0.001 0.000 0.257 52 V C 1.452 177.475 176.094 -0.118 0.000 1.064 52 V CA 0.097 62.312 62.300 -0.141 0.000 0.975 52 V CB 0.503 32.206 31.823 -0.200 0.000 1.067 52 V HN 0.420 nan 8.190 nan 0.000 0.485 53 R N 3.740 124.175 120.500 -0.108 0.000 2.161 53 R HA 0.160 4.499 4.340 -0.001 0.000 0.213 53 R C 0.721 176.982 176.300 -0.065 0.000 1.055 53 R CA 0.301 56.364 56.100 -0.062 0.000 0.996 53 R CB 0.510 30.788 30.300 -0.036 0.000 0.901 53 R HN 0.639 nan 8.270 nan 0.000 0.456 54 Q N -0.495 119.226 119.800 -0.132 0.000 2.503 54 Q HA 0.221 4.561 4.340 -0.001 0.000 0.268 54 Q C -1.930 173.946 176.000 -0.207 0.000 0.982 54 Q CA -0.804 54.947 55.803 -0.086 0.000 0.907 54 Q CB 1.476 30.200 28.738 -0.025 0.000 1.467 54 Q HN 0.186 nan 8.270 nan 0.000 0.394 55 Y N 0.553 120.855 120.300 0.004 0.000 2.323 55 Y HA 0.778 5.328 4.550 -0.001 0.000 0.331 55 Y C 0.181 176.082 175.900 0.002 0.000 1.092 55 Y CA -0.072 58.030 58.100 0.003 0.000 1.150 55 Y CB 2.179 40.640 38.460 0.002 0.000 1.200 55 Y HN 0.634 nan 8.280 nan 0.000 0.472 56 A N 1.738 124.638 122.820 0.133 0.000 2.515 56 A HA 0.847 5.166 4.320 -0.001 0.000 0.298 56 A C -1.306 176.315 177.584 0.061 0.000 1.059 56 A CA -0.778 51.303 52.037 0.073 0.000 0.698 56 A CB 0.872 19.894 19.000 0.038 0.000 1.289 56 A HN 0.817 nan 8.150 nan 0.000 0.404 57 A N 1.982 124.825 122.820 0.038 0.000 2.276 57 A HA 0.630 4.949 4.320 -0.001 0.000 0.300 57 A C -0.416 177.174 177.584 0.010 0.000 1.235 57 A CA -0.198 51.852 52.037 0.023 0.000 0.867 57 A CB -0.301 18.705 19.000 0.011 0.000 1.137 57 A HN 0.790 nan 8.150 nan 0.000 0.527 58 L N 3.594 124.826 121.223 0.015 0.000 2.275 58 L HA 0.470 4.810 4.340 -0.001 0.000 0.288 58 L C -0.316 176.547 176.870 -0.012 0.000 1.046 58 L CA -0.224 54.621 54.840 0.009 0.000 0.805 58 L CB 1.082 43.167 42.059 0.044 0.000 1.193 58 L HN 0.583 nan 8.230 nan 0.000 0.426 59 L N 1.698 122.891 121.223 -0.050 0.000 2.334 59 L HA 0.420 4.760 4.340 -0.001 0.000 0.270 59 L C 0.441 177.262 176.870 -0.082 0.000 1.018 59 L CA -0.515 54.285 54.840 -0.066 0.000 0.811 59 L CB 2.088 44.092 42.059 -0.093 0.000 1.271 59 L HN 0.572 nan 8.230 nan 0.000 0.443 60 S N 2.454 118.118 115.700 -0.059 0.000 2.481 60 S HA 0.229 4.699 4.470 -0.001 0.000 0.276 60 S C -1.402 173.148 174.600 -0.082 0.000 1.247 60 S CA -1.246 56.923 58.200 -0.052 0.000 1.053 60 S CB 0.836 64.024 63.200 -0.020 0.000 0.925 60 S HN 0.419 nan 8.310 nan 0.000 0.491 61 P HA -0.139 nan 4.420 nan 0.000 0.217 61 P C 1.069 178.362 177.300 -0.011 0.000 1.151 61 P CA 1.213 64.245 63.100 -0.114 0.000 0.828 61 P CB -0.044 31.627 31.700 -0.049 0.000 0.788 62 E N 0.306 120.519 120.200 0.021 0.000 2.153 62 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 62 E C 2.223 178.828 176.600 0.007 0.000 0.988 62 E CA 1.340 57.755 56.400 0.026 0.000 0.811 62 E CB -0.936 28.783 29.700 0.030 0.000 0.746 62 E HN 0.129 nan 8.360 nan 0.000 0.466 63 S N 0.962 116.658 115.700 -0.007 0.000 2.370 63 S HA -0.137 4.333 4.470 -0.001 0.000 0.226 63 S C 1.942 176.533 174.600 -0.014 0.000 1.033 63 S CA 1.423 59.617 58.200 -0.010 0.000 1.011 63 S CB -0.385 62.805 63.200 -0.017 0.000 0.852 63 S HN 0.427 nan 8.310 nan 0.000 0.457 64 V N -0.932 118.966 119.914 -0.027 0.000 3.331 64 V HA 0.494 4.614 4.120 -0.001 0.000 0.332 64 V C 0.557 176.643 176.094 -0.014 0.000 1.341 64 V CA 0.593 62.876 62.300 -0.028 0.000 1.218 64 V CB -1.480 30.312 31.823 -0.052 0.000 1.152 64 V HN 0.554 nan 8.190 nan 0.000 0.445 65 N N -0.620 118.081 118.700 0.002 0.000 2.972 65 N HA -0.192 4.547 4.740 -0.001 0.000 0.225 65 N C -0.015 175.519 175.510 0.039 0.000 0.883 65 N CA 1.282 54.343 53.050 0.019 0.000 1.010 65 N CB -1.651 36.847 38.487 0.019 0.000 1.052 65 N HN 0.641 nan 8.380 nan 0.000 0.598 66 L N 0.432 121.679 121.223 0.041 0.000 2.415 66 L HA 0.257 4.597 4.340 -0.001 0.000 0.269 66 L C 1.848 178.807 176.870 0.147 0.000 1.244 66 L CA 0.229 55.129 54.840 0.100 0.000 1.113 66 L CB 0.027 42.138 42.059 0.086 0.000 1.352 66 L HN 0.299 nan 8.230 nan 0.000 0.433 67 G N 2.724 111.589 108.800 0.107 0.000 2.408 67 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.215 67 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.215 67 G C 0.578 175.528 174.900 0.083 0.000 1.156 67 G CA -0.121 45.030 45.100 0.085 0.000 0.793 67 G HN 0.333 nan 8.290 nan 0.000 0.535 68 L N 1.129 122.400 121.223 0.081 0.000 2.283 68 L HA 0.390 4.730 4.340 -0.001 0.000 0.287 68 L C -0.017 176.874 176.870 0.034 0.000 1.073 68 L CA -0.360 54.491 54.840 0.017 0.000 0.822 68 L CB 1.200 43.236 42.059 -0.038 0.000 1.186 68 L HN 0.187 nan 8.230 nan 0.000 0.436 69 Q N 4.425 124.159 119.800 -0.110 0.000 2.325 69 Q HA 0.731 5.070 4.340 -0.001 0.000 0.262 69 Q C -1.150 174.736 176.000 -0.190 0.000 0.968 69 Q CA -0.636 54.883 55.803 -0.472 0.000 0.877 69 Q CB 1.512 29.792 28.738 -0.763 0.000 1.253 69 Q HN 0.827 nan 8.270 nan 0.000 0.448 70 A N 3.650 126.359 122.820 -0.185 0.000 2.288 70 A HA 0.817 5.136 4.320 -0.001 0.000 0.328 70 A C -1.457 175.953 177.584 -0.289 0.000 1.123 70 A CA -0.528 51.458 52.037 -0.085 0.000 0.861 70 A CB 0.894 19.854 19.000 -0.067 0.000 1.272 70 A HN 0.730 nan 8.150 nan 0.000 0.490 71 F N 0.286 120.134 119.950 -0.169 0.000 2.612 71 F HA 0.503 5.029 4.527 -0.001 0.000 0.332 71 F C -0.418 175.340 175.800 -0.070 0.000 1.167 71 F CA -0.051 57.906 58.000 -0.072 0.000 0.970 71 F CB 1.797 40.755 39.000 -0.070 0.000 1.234 71 F HN 0.325 nan 8.300 nan 0.000 0.453 72 I N 4.217 124.891 120.570 0.174 0.000 2.404 72 I HA 0.519 4.689 4.170 -0.001 0.000 0.293 72 I C -0.452 175.787 176.117 0.204 0.000 0.992 72 I CA -0.868 60.538 61.300 0.178 0.000 1.149 72 I CB 1.674 39.830 38.000 0.261 0.000 1.315 72 I HN 0.400 nan 8.210 nan 0.000 0.446 73 R N 5.605 126.196 120.500 0.151 0.000 2.288 73 R HA 0.628 4.967 4.340 -0.001 0.000 0.326 73 R C -1.198 175.173 176.300 0.119 0.000 0.959 73 R CA -0.674 55.512 56.100 0.144 0.000 0.834 73 R CB 1.894 32.250 30.300 0.095 0.000 1.157 73 R HN 0.348 nan 8.270 nan 0.000 0.470 74 V N 1.683 121.682 119.914 0.141 0.000 2.667 74 V HA 0.407 4.526 4.120 -0.001 0.000 0.308 74 V C -0.003 176.102 176.094 0.019 0.000 1.048 74 V CA -0.663 61.666 62.300 0.048 0.000 0.928 74 V CB 2.222 34.037 31.823 -0.013 0.000 1.004 74 V HN 0.698 nan 8.190 nan 0.000 0.444 75 S N 4.523 120.190 115.700 -0.055 0.000 2.561 75 S HA 0.617 5.086 4.470 -0.001 0.000 0.303 75 S C -0.588 173.939 174.600 -0.122 0.000 1.110 75 S CA -0.468 57.711 58.200 -0.036 0.000 1.034 75 S CB 1.208 64.400 63.200 -0.013 0.000 1.010 75 S HN 0.436 nan 8.310 nan 0.000 0.482 76 I N 2.711 123.215 120.570 -0.110 0.000 2.472 76 I HA 0.287 4.456 4.170 -0.001 0.000 0.290 76 I C 1.079 177.170 176.117 -0.043 0.000 1.016 76 I CA -0.498 60.712 61.300 -0.150 0.000 1.348 76 I CB 0.511 38.433 38.000 -0.131 0.000 1.417 76 I HN 0.539 nan 8.210 nan 0.000 0.521 77 R N 4.305 124.786 120.500 -0.031 0.000 2.585 77 R HA 0.022 4.362 4.340 -0.001 0.000 0.275 77 R C 0.043 176.358 176.300 0.024 0.000 1.018 77 R CA -0.188 55.916 56.100 0.006 0.000 1.072 77 R CB 0.484 30.799 30.300 0.024 0.000 0.953 77 R HN 0.320 nan 8.270 nan 0.000 0.419 78 K N 2.931 123.346 120.400 0.026 0.000 2.142 78 K HA 0.224 4.543 4.320 -0.001 0.000 0.250 78 K C -0.425 176.197 176.600 0.037 0.000 1.148 78 K CA 0.015 56.321 56.287 0.031 0.000 1.040 78 K CB 0.971 33.485 32.500 0.023 0.000 1.569 78 K HN 0.581 nan 8.250 nan 0.000 0.361 79 A N 2.320 125.169 122.820 0.048 0.000 2.548 79 A HA 0.573 4.893 4.320 -0.001 0.000 0.282 79 A C -0.855 176.763 177.584 0.056 0.000 1.288 79 A CA -0.787 51.281 52.037 0.051 0.000 0.748 79 A CB 0.907 19.943 19.000 0.061 0.000 1.339 79 A HN 0.408 nan 8.150 nan 0.000 0.475 80 K N 0.401 120.835 120.400 0.056 0.000 2.144 80 K HA 0.432 4.752 4.320 -0.001 0.000 0.270 80 K C -0.659 175.986 176.600 0.074 0.000 1.005 80 K CA -0.018 56.302 56.287 0.056 0.000 0.932 80 K CB 0.566 33.091 32.500 0.042 0.000 1.021 80 K HN 0.575 nan 8.250 nan 0.000 0.462 81 D N 0.227 120.672 120.400 0.075 0.000 2.382 81 D HA -0.308 4.332 4.640 -0.001 0.000 0.163 81 D C 1.284 177.660 176.300 0.128 0.000 1.469 81 D CA 1.893 55.948 54.000 0.092 0.000 1.338 81 D CB -0.880 39.972 40.800 0.086 0.000 1.241 81 D HN 0.677 nan 8.370 nan 0.000 0.441 82 A N 0.704 123.606 122.820 0.136 0.000 1.927 82 A HA -0.260 4.060 4.320 -0.001 0.000 0.220 82 A C 2.147 179.808 177.584 0.128 0.000 1.185 82 A CA 2.591 54.714 52.037 0.143 0.000 0.639 82 A CB -0.616 18.446 19.000 0.103 0.000 0.820 82 A HN 0.401 nan 8.150 nan 0.000 0.451 83 R N -0.729 119.843 120.500 0.121 0.000 2.081 83 R HA -0.196 4.143 4.340 -0.001 0.000 0.235 83 R C 2.149 178.527 176.300 0.129 0.000 1.131 83 R CA 1.873 58.064 56.100 0.152 0.000 0.960 83 R CB -0.180 30.219 30.300 0.165 0.000 0.856 83 R HN 0.543 nan 8.270 nan 0.000 0.436 84 E N 0.471 120.731 120.200 0.100 0.000 2.112 84 E HA -0.125 4.225 4.350 -0.001 0.000 0.190 84 E C 1.192 177.819 176.600 0.044 0.000 0.979 84 E CA 1.615 58.051 56.400 0.060 0.000 0.814 84 E CB -0.044 29.689 29.700 0.054 0.000 0.762 84 E HN 0.298 nan 8.360 nan 0.000 0.460 85 D N -0.298 120.171 120.400 0.115 0.000 2.097 85 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 85 D C 1.622 177.993 176.300 0.118 0.000 0.984 85 D CA 0.918 55.024 54.000 0.176 0.000 0.826 85 D CB -0.526 40.496 40.800 0.369 0.000 0.973 85 D HN 0.242 nan 8.370 nan 0.000 0.460 86 F N 1.721 121.590 119.950 -0.136 0.000 2.126 86 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 86 F C 2.125 177.638 175.800 -0.480 0.000 1.096 86 F CA 1.487 59.186 58.000 -0.502 0.000 1.255 86 F CB -0.352 38.333 39.000 -0.526 0.000 0.997 86 F HN -0.059 nan 8.300 nan 0.000 0.479 87 A N 0.584 123.168 122.820 -0.393 0.000 1.865 87 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 87 A C 2.452 179.770 177.584 -0.444 0.000 1.191 87 A CA 2.150 53.932 52.037 -0.425 0.000 0.623 87 A CB -1.659 17.252 19.000 -0.149 0.000 0.826 87 A HN 0.520 nan 8.150 nan 0.000 0.444 88 A N -0.660 121.983 122.820 -0.295 0.000 1.930 88 A HA -0.019 4.301 4.320 -0.001 0.000 0.217 88 A C 2.410 179.763 177.584 -0.384 0.000 1.175 88 A CA 1.987 53.871 52.037 -0.255 0.000 0.627 88 A CB -0.757 18.168 19.000 -0.126 0.000 0.815 88 A HN 0.481 nan 8.150 nan 0.000 0.443 89 S N -0.260 115.142 115.700 -0.497 0.000 2.368 89 S HA -0.114 4.356 4.470 -0.001 0.000 0.224 89 S C 1.794 175.403 174.600 -1.652 0.000 1.029 89 S CA 1.333 59.055 58.200 -0.797 0.000 0.988 89 S CB -0.471 62.427 63.200 -0.502 0.000 0.838 89 S HN 0.322 nan 8.310 nan 0.000 0.462 90 V N 2.079 121.044 119.914 -1.582 0.000 2.594 90 V HA -0.139 3.980 4.120 -0.001 0.000 0.253 90 V C 2.370 178.068 176.094 -0.659 0.000 1.069 90 V CA 1.529 63.058 62.300 -1.284 0.000 1.082 90 V CB -0.647 30.524 31.823 -1.086 0.000 0.680 90 V HN 0.387 nan 8.190 nan 0.000 0.469 91 R N 0.633 120.808 120.500 -0.542 0.000 2.189 91 R HA -0.100 4.240 4.340 -0.001 0.000 0.218 91 R C 2.120 178.286 176.300 -0.223 0.000 1.074 91 R CA 1.201 57.118 56.100 -0.304 0.000 0.991 91 R CB -0.129 30.028 30.300 -0.238 0.000 0.883 91 R HN 0.666 nan 8.270 nan 0.000 0.457 92 K N -0.935 119.289 120.400 -0.295 0.000 2.404 92 K HA 0.035 4.355 4.320 -0.001 0.000 0.194 92 K C -0.326 176.326 176.600 0.086 0.000 1.023 92 K CA -0.068 56.152 56.287 -0.113 0.000 1.094 92 K CB 0.348 32.797 32.500 -0.086 0.000 0.841 92 K HN -0.034 nan 8.250 nan 0.000 0.523 93 W N 3.394 124.688 121.300 -0.010 0.000 2.367 93 W HA 0.255 4.915 4.660 -0.001 0.000 0.329 93 W C -2.021 174.491 176.519 -0.010 0.000 1.066 93 W CA -2.899 54.474 57.345 0.047 0.000 1.435 93 W CB 0.642 30.194 29.460 0.152 0.000 1.296 93 W HN 0.006 nan 8.180 nan 0.000 0.401 94 P HA -0.201 nan 4.420 nan 0.000 0.222 94 P C 1.174 178.460 177.300 -0.024 0.000 1.147 94 P CA 1.789 64.918 63.100 0.048 0.000 0.790 94 P CB 0.262 31.979 31.700 0.029 0.000 0.780 95 E N 0.069 120.227 120.200 -0.070 0.000 2.347 95 E HA -0.016 4.334 4.350 -0.001 0.000 0.196 95 E C 0.487 176.917 176.600 -0.283 0.000 1.008 95 E CA 0.404 56.623 56.400 -0.302 0.000 0.852 95 E CB -0.721 28.607 29.700 -0.621 0.000 0.783 95 E HN 0.081 nan 8.360 nan 0.000 0.505 96 V N 2.550 122.416 119.914 -0.080 0.000 2.368 96 V HA 0.026 4.146 4.120 -0.001 0.000 0.266 96 V C 1.091 177.177 176.094 -0.013 0.000 1.045 96 V CA -0.149 62.147 62.300 -0.006 0.000 0.899 96 V CB 0.911 32.842 31.823 0.180 0.000 1.006 96 V HN 0.073 nan 8.190 nan 0.000 0.470 97 L N 4.001 125.215 121.223 -0.015 0.000 2.145 97 L HA 0.138 4.477 4.340 -0.001 0.000 0.201 97 L C 1.150 177.993 176.870 -0.045 0.000 1.075 97 L CA 1.102 55.937 54.840 -0.009 0.000 0.773 97 L CB 0.015 42.105 42.059 0.051 0.000 0.936 97 L HN 0.774 nan 8.230 nan 0.000 0.451 98 S N -2.406 113.259 115.700 -0.059 0.000 2.568 98 S HA 0.613 5.082 4.470 -0.001 0.000 0.293 98 S C -0.987 173.456 174.600 -0.263 0.000 1.089 98 S CA -1.094 56.981 58.200 -0.209 0.000 0.945 98 S CB 2.079 65.208 63.200 -0.117 0.000 1.077 98 S HN 0.109 nan 8.310 nan 0.000 0.485 99 C N 2.675 121.663 119.300 -0.520 0.000 2.607 99 C HA 0.808 5.267 4.460 -0.001 0.000 0.350 99 C C -1.901 172.847 174.990 -0.403 0.000 1.101 99 C CA -0.703 58.154 59.018 -0.269 0.000 1.282 99 C CB -0.952 26.706 27.740 -0.138 0.000 1.825 99 C HN 0.795 nan 8.230 nan 0.000 0.460 100 F N 3.905 123.997 119.950 0.237 0.000 2.546 100 F HA 0.725 5.252 4.527 -0.000 0.000 0.320 100 F C 0.604 176.513 175.800 0.182 0.000 1.076 100 F CA -0.536 57.575 58.000 0.184 0.000 0.928 100 F CB 1.758 40.830 39.000 0.120 0.000 1.189 100 F HN 0.802 nan 8.300 nan 0.000 0.465 101 A N 3.898 126.841 122.820 0.206 0.000 2.279 101 A HA 0.674 4.993 4.320 -0.001 0.000 0.306 101 A C -0.647 176.917 177.584 -0.033 0.000 1.300 101 A CA -0.368 51.575 52.037 -0.156 0.000 0.925 101 A CB -0.179 18.664 19.000 -0.261 0.000 1.152 101 A HN 0.765 nan 8.150 nan 0.000 0.544 102 L N 1.884 123.080 121.223 -0.045 0.000 2.358 102 L HA 0.512 4.851 4.340 -0.001 0.000 0.268 102 L C 1.280 178.119 176.870 -0.052 0.000 1.032 102 L CA -0.752 54.077 54.840 -0.018 0.000 0.805 102 L CB 1.905 43.972 42.059 0.013 0.000 1.253 102 L HN 0.846 nan 8.230 nan 0.000 0.452 103 T N -1.312 113.218 114.554 -0.040 0.000 2.788 103 T HA 0.661 5.011 4.350 -0.001 0.000 0.287 103 T C 0.330 175.009 174.700 -0.033 0.000 1.007 103 T CA 0.241 62.317 62.100 -0.040 0.000 1.005 103 T CB 1.633 70.480 68.868 -0.034 0.000 1.012 103 T HN 1.070 nan 8.240 nan 0.000 0.530 104 G N 0.653 109.435 108.800 -0.030 0.000 2.500 104 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.209 104 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.209 104 G C 0.375 175.262 174.900 -0.021 0.000 1.283 104 G CA 0.120 45.205 45.100 -0.024 0.000 0.960 104 G HN 0.716 nan 8.290 nan 0.000 0.528 105 E N -0.450 119.740 120.200 -0.016 0.000 2.058 105 E HA -0.046 4.304 4.350 -0.001 0.000 0.194 105 E C 1.445 178.040 176.600 -0.009 0.000 0.997 105 E CA 1.575 57.968 56.400 -0.011 0.000 0.801 105 E CB -0.100 29.595 29.700 -0.008 0.000 0.746 105 E HN 0.439 nan 8.360 nan 0.000 0.450 106 T N 0.211 114.763 114.554 -0.003 0.000 2.909 106 T HA 0.047 4.396 4.350 -0.001 0.000 0.286 106 T C 0.352 175.045 174.700 -0.012 0.000 1.002 106 T CA -0.627 61.478 62.100 0.009 0.000 1.074 106 T CB 1.037 69.927 68.868 0.037 0.000 0.984 106 T HN -0.020 nan 8.240 nan 0.000 0.495 107 D N 1.763 122.152 120.400 -0.018 0.000 2.323 107 D HA 0.064 4.704 4.640 -0.001 0.000 0.218 107 D C -0.258 175.864 176.300 -0.297 0.000 0.973 107 D CA 0.971 54.893 54.000 -0.131 0.000 0.890 107 D CB 0.453 41.202 40.800 -0.086 0.000 1.011 107 D HN 0.483 nan 8.370 nan 0.000 0.499 108 Y N 0.010 120.344 120.300 0.056 0.000 2.499 108 Y HA 0.473 5.023 4.550 -0.001 0.000 0.347 108 Y C -0.541 175.463 175.900 0.173 0.000 0.987 108 Y CA -1.114 57.070 58.100 0.141 0.000 1.044 108 Y CB 2.213 40.782 38.460 0.183 0.000 1.245 108 Y HN -0.233 nan 8.280 nan 0.000 0.461 109 L N 3.423 124.887 121.223 0.402 0.000 2.385 109 L HA 0.726 5.066 4.340 -0.001 0.000 0.273 109 L C -2.065 175.047 176.870 0.402 0.000 0.990 109 L CA -0.563 54.499 54.840 0.369 0.000 0.821 109 L CB 1.220 43.485 42.059 0.344 0.000 1.279 109 L HN 0.510 nan 8.230 nan 0.000 0.412 110 L N 4.190 125.609 121.223 0.328 0.000 2.346 110 L HA 0.567 4.906 4.340 -0.001 0.000 0.276 110 L C -0.326 176.591 176.870 0.079 0.000 1.006 110 L CA -0.068 54.908 54.840 0.226 0.000 0.817 110 L CB 1.786 43.999 42.059 0.256 0.000 1.272 110 L HN 0.604 nan 8.230 nan 0.000 0.421 111 Q N 2.267 122.044 119.800 -0.039 0.000 2.325 111 Q HA 0.817 5.157 4.340 -0.001 0.000 0.262 111 Q C -1.328 174.538 176.000 -0.223 0.000 0.968 111 Q CA -0.505 55.081 55.803 -0.361 0.000 0.877 111 Q CB 1.841 30.418 28.738 -0.268 0.000 1.253 111 Q HN 0.799 nan 8.270 nan 0.000 0.448 112 A N 3.692 126.329 122.820 -0.305 0.000 2.515 112 A HA 0.833 5.153 4.320 -0.001 0.000 0.296 112 A C -1.763 175.589 177.584 -0.386 0.000 1.094 112 A CA -0.550 51.353 52.037 -0.222 0.000 0.718 112 A CB 1.166 20.092 19.000 -0.123 0.000 1.307 112 A HN 0.678 nan 8.150 nan 0.000 0.408 113 F N -0.294 119.347 119.950 -0.516 0.000 2.561 113 F HA 0.836 5.363 4.527 -0.001 0.000 0.321 113 F C -0.668 174.645 175.800 -0.811 0.000 1.065 113 F CA -0.234 57.530 58.000 -0.393 0.000 0.934 113 F CB 2.260 41.105 39.000 -0.259 0.000 1.215 113 F HN 0.497 nan 8.300 nan 0.000 0.471 114 F N -0.956 119.064 119.950 0.118 0.000 2.668 114 F HA 0.264 4.791 4.527 -0.001 0.000 0.309 114 F C 0.935 176.774 175.800 0.065 0.000 1.117 114 F CA -0.846 57.199 58.000 0.075 0.000 0.951 114 F CB 1.765 40.817 39.000 0.085 0.000 1.323 114 F HN 0.496 nan 8.300 nan 0.000 0.451 115 T N -2.529 112.169 114.554 0.240 0.000 2.770 115 T HA 0.092 4.442 4.350 -0.001 0.000 0.263 115 T C -0.021 174.745 174.700 0.110 0.000 1.039 115 T CA 1.814 63.997 62.100 0.139 0.000 1.142 115 T CB -0.378 68.555 68.868 0.109 0.000 0.868 115 T HN 0.673 nan 8.240 nan 0.000 0.435 119 A N 0.528 123.423 122.820 0.124 0.000 1.972 119 A HA -0.074 4.246 4.320 -0.001 0.000 0.219 119 A C 1.694 179.375 177.584 0.161 0.000 1.169 119 A CA 1.176 53.336 52.037 0.206 0.000 0.635 119 A CB -0.767 18.398 19.000 0.275 0.000 0.810 119 A HN 0.481 nan 8.150 nan 0.000 0.446 120 F N 1.963 121.786 119.950 -0.212 0.000 2.163 120 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 120 F C 2.721 178.394 175.800 -0.211 0.000 1.094 120 F CA 1.736 59.368 58.000 -0.613 0.000 1.290 120 F CB -0.442 38.154 39.000 -0.673 0.000 1.017 120 F HN 0.313 nan 8.300 nan 0.000 0.483 121 S N -0.742 114.889 115.700 -0.115 0.000 2.356 121 S HA -0.326 4.144 4.470 -0.001 0.000 0.223 121 S C 2.089 176.639 174.600 -0.083 0.000 1.032 121 S CA 1.492 59.618 58.200 -0.123 0.000 1.005 121 S CB -1.238 61.964 63.200 0.004 0.000 0.867 121 S HN 0.639 nan 8.310 nan 0.000 0.449 122 H N 1.465 120.478 119.070 -0.095 0.000 2.319 122 H HA -0.091 4.465 4.556 -0.001 0.000 0.297 122 H C 1.738 177.001 175.328 -0.107 0.000 1.097 122 H CA 1.824 57.831 56.048 -0.068 0.000 1.285 122 H CB -0.966 28.794 29.762 -0.003 0.000 1.368 122 H HN 0.482 nan 8.280 nan 0.000 0.495 123 F N 0.075 119.818 119.950 -0.345 0.000 2.084 123 F HA -0.152 4.375 4.527 -0.001 0.000 0.296 123 F C 2.534 178.054 175.800 -0.468 0.000 1.111 123 F CA 1.637 59.374 58.000 -0.437 0.000 1.224 123 F CB -0.698 38.181 39.000 -0.200 0.000 0.991 123 F HN 0.040 nan 8.300 nan 0.000 0.471 124 V N 0.760 120.431 119.914 -0.407 0.000 2.287 124 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 124 V C 2.337 178.247 176.094 -0.308 0.000 1.053 124 V CA 2.187 64.240 62.300 -0.412 0.000 1.027 124 V CB -0.609 30.885 31.823 -0.548 0.000 0.646 124 V HN 0.378 nan 8.190 nan 0.000 0.447 125 L N -0.596 120.489 121.223 -0.229 0.000 2.240 125 L HA -0.028 4.312 4.340 -0.001 0.000 0.211 125 L C 1.635 178.439 176.870 -0.110 0.000 1.106 125 L CA 1.112 55.877 54.840 -0.126 0.000 0.793 125 L CB -0.231 41.791 42.059 -0.062 0.000 0.927 125 L HN 0.347 nan 8.230 nan 0.000 0.446 126 D N -2.544 117.771 120.400 -0.142 0.000 2.474 126 D HA 0.077 4.717 4.640 -0.001 0.000 0.213 126 D C 1.449 177.598 176.300 -0.252 0.000 1.120 126 D CA 0.484 54.424 54.000 -0.100 0.000 0.836 126 D CB 0.919 41.793 40.800 0.123 0.000 1.019 126 D HN 0.151 nan 8.370 nan 0.000 0.507 127 T N 0.196 114.445 114.554 -0.509 0.000 3.272 127 T HA 0.056 4.405 4.350 -0.001 0.000 0.247 127 T C 1.617 175.942 174.700 -0.626 0.000 0.990 127 T CA -0.214 61.467 62.100 -0.699 0.000 1.213 127 T CB 0.181 68.248 68.868 -1.335 0.000 1.124 127 T HN -0.085 nan 8.240 nan 0.000 0.401 128 L N 1.697 122.415 121.223 -0.840 0.000 1.994 128 L HA 0.156 4.495 4.340 -0.001 0.000 0.208 128 L C 2.032 178.837 176.870 -0.109 0.000 1.071 128 L CA 1.825 56.413 54.840 -0.420 0.000 0.745 128 L CB -0.706 41.201 42.059 -0.253 0.000 0.892 128 L HN 0.238 nan 8.230 nan 0.000 0.431 129 L N -0.866 120.279 121.223 -0.130 0.000 2.313 129 L HA -0.028 4.311 4.340 -0.001 0.000 0.214 129 L C 2.219 179.083 176.870 -0.010 0.000 1.119 129 L CA 0.943 55.755 54.840 -0.047 0.000 0.809 129 L CB -0.593 41.432 42.059 -0.057 0.000 0.933 129 L HN 0.459 nan 8.230 nan 0.000 0.449 130 S N -2.488 113.197 115.700 -0.025 0.000 2.593 130 S HA -0.054 4.415 4.470 -0.001 0.000 0.217 130 S C 0.907 175.560 174.600 0.088 0.000 0.966 130 S CA -0.317 57.891 58.200 0.014 0.000 0.914 130 S CB -0.452 62.734 63.200 -0.022 0.000 0.776 130 S HN 0.350 nan 8.310 nan 0.000 0.523 131 H N 3.696 122.782 119.070 0.026 0.000 2.899 131 H HA 0.062 4.618 4.556 -0.000 0.000 0.303 131 H C 1.775 177.098 175.328 -0.008 0.000 1.042 131 H CA 0.469 56.563 56.048 0.076 0.000 1.479 131 H CB 0.357 30.217 29.762 0.163 0.000 1.493 131 H HN 0.508 nan 8.280 nan 0.000 0.534 132 H N 3.254 122.306 119.070 -0.031 0.000 2.437 132 H HA -0.176 4.380 4.556 -0.000 0.000 0.296 132 H C 1.556 176.967 175.328 0.138 0.000 1.121 132 H CA 1.446 57.507 56.048 0.022 0.000 1.255 132 H CB -0.767 28.957 29.762 -0.063 0.000 1.366 132 H HN 0.657 nan 8.280 nan 0.000 0.512 133 G N 1.305 110.011 108.800 -0.157 0.000 2.430 133 G HA2 0.018 3.977 3.960 -0.001 0.000 0.216 133 G HA3 0.018 3.977 3.960 -0.001 0.000 0.216 133 G C 0.606 175.492 174.900 -0.024 0.000 1.146 133 G CA 0.458 45.550 45.100 -0.015 0.000 0.793 133 G HN 0.295 nan 8.290 nan 0.000 0.537 134 V N 1.905 121.819 119.914 0.000 0.000 2.397 134 V HA 0.038 4.157 4.120 -0.001 0.000 0.262 134 V C 1.443 177.510 176.094 -0.046 0.000 1.047 134 V CA 0.125 62.365 62.300 -0.101 0.000 1.003 134 V CB 0.990 32.780 31.823 -0.055 0.000 1.037 134 V HN 0.489 nan 8.190 nan 0.000 0.480 135 Q N 3.799 123.562 119.800 -0.062 0.000 2.079 135 Q HA -0.092 4.248 4.340 -0.001 0.000 0.200 135 Q C 0.328 176.317 176.000 -0.019 0.000 0.974 135 Q CA 1.942 57.729 55.803 -0.027 0.000 0.840 135 Q CB 0.432 29.155 28.738 -0.025 0.000 0.898 135 Q HN 1.049 nan 8.270 nan 0.000 0.430 136 D N -2.739 117.644 120.400 -0.029 0.000 2.725 136 D HA 0.622 5.262 4.640 -0.001 0.000 0.292 136 D C -1.687 174.610 176.300 -0.004 0.000 1.288 136 D CA -0.551 53.443 54.000 -0.010 0.000 0.784 136 D CB 0.937 41.736 40.800 -0.001 0.000 1.308 136 D HN 0.167 nan 8.370 nan 0.000 0.429 137 A N -0.092 122.739 122.820 0.018 0.000 2.587 137 A HA 0.764 5.084 4.320 -0.001 0.000 0.293 137 A C -1.704 175.910 177.584 0.052 0.000 1.087 137 A CA -0.756 51.309 52.037 0.046 0.000 0.692 137 A CB 2.230 21.269 19.000 0.066 0.000 1.291 137 A HN 0.600 nan 8.150 nan 0.000 0.407 138 Q N 1.150 120.987 119.800 0.062 0.000 2.483 138 Q HA 0.501 4.841 4.340 -0.001 0.000 0.245 138 Q C -1.579 174.431 176.000 0.016 0.000 0.902 138 Q CA -0.158 55.667 55.803 0.037 0.000 0.767 138 Q CB 1.438 30.190 28.738 0.023 0.000 1.341 138 Q HN 0.702 nan 8.270 nan 0.000 0.453 139 S N 1.568 117.255 115.700 -0.022 0.000 2.451 139 S HA 0.642 5.111 4.470 -0.001 0.000 0.301 139 S C -0.725 173.562 174.600 -0.522 0.000 1.116 139 S CA -0.506 57.583 58.200 -0.185 0.000 1.093 139 S CB 1.833 65.014 63.200 -0.032 0.000 1.017 139 S HN 0.486 nan 8.310 nan 0.000 0.482 140 S N 1.871 117.225 115.700 -0.576 0.000 2.526 140 S HA 0.739 5.208 4.470 -0.001 0.000 0.293 140 S C -1.169 173.050 174.600 -0.634 0.000 1.092 140 S CA -0.611 57.255 58.200 -0.557 0.000 0.980 140 S CB 0.565 63.644 63.200 -0.201 0.000 1.048 140 S HN 0.513 nan 8.310 nan 0.000 0.483 141 F N 0.774 120.695 119.950 -0.047 0.000 2.507 141 F HA 0.510 5.037 4.527 -0.001 0.000 0.327 141 F C 0.050 175.843 175.800 -0.011 0.000 1.068 141 F CA -1.143 56.815 58.000 -0.070 0.000 0.965 141 F CB 0.931 39.837 39.000 -0.157 0.000 1.192 141 F HN 0.151 nan 8.300 nan 0.000 0.476 142 V N 4.142 124.176 119.914 0.200 0.000 2.405 142 V HA 0.093 4.213 4.120 -0.001 0.000 0.264 142 V C 0.851 176.995 176.094 0.084 0.000 1.048 142 V CA 0.023 62.400 62.300 0.128 0.000 0.966 142 V CB 0.587 32.490 31.823 0.133 0.000 1.015 142 V HN 0.735 nan 8.190 nan 0.000 0.477 143 L N 3.709 124.970 121.223 0.063 0.000 2.446 143 L HA 0.293 4.632 4.340 -0.001 0.000 0.219 143 L C 0.938 177.829 176.870 0.035 0.000 1.116 143 L CA 0.687 55.553 54.840 0.043 0.000 0.844 143 L CB 0.033 42.112 42.059 0.034 0.000 0.970 143 L HN 0.573 nan 8.230 nan 0.000 0.457 144 K N 0.476 120.900 120.400 0.040 0.000 2.580 144 K HA 0.110 4.430 4.320 -0.001 0.000 0.258 144 K C -1.257 175.372 176.600 0.049 0.000 0.936 144 K CA -0.445 55.866 56.287 0.039 0.000 0.852 144 K CB 1.751 34.268 32.500 0.028 0.000 1.329 144 K HN -0.171 nan 8.250 nan 0.000 0.430 145 E N 4.883 125.117 120.200 0.058 0.000 2.001 145 E HA 0.107 4.457 4.350 -0.001 0.000 0.279 145 E C 0.428 177.069 176.600 0.067 0.000 1.045 145 E CA -0.218 56.227 56.400 0.075 0.000 0.833 145 E CB 0.478 30.229 29.700 0.085 0.000 1.077 145 E HN 0.469 nan 8.360 nan 0.000 0.397 146 I N 4.229 124.834 120.570 0.058 0.000 2.353 146 I HA -0.037 4.132 4.170 -0.001 0.000 0.248 146 I C 0.813 176.963 176.117 0.056 0.000 1.119 146 I CA 1.269 62.596 61.300 0.045 0.000 1.417 146 I CB -0.055 37.962 38.000 0.028 0.000 1.078 146 I HN 0.374 nan 8.210 nan 0.000 0.421 147 K N -0.537 119.911 120.400 0.079 0.000 2.562 147 K HA 0.285 4.605 4.320 -0.001 0.000 0.267 147 K C -1.419 175.283 176.600 0.170 0.000 0.938 147 K CA -0.662 55.681 56.287 0.093 0.000 0.840 147 K CB 1.403 33.935 32.500 0.053 0.000 1.390 147 K HN 0.020 nan 8.250 nan 0.000 0.428 148 H N 1.415 120.518 119.070 0.055 0.000 3.099 148 H HA 0.334 4.889 4.556 -0.001 0.000 0.342 148 H C -2.152 173.210 175.328 0.057 0.000 1.054 148 H CA -0.114 55.976 56.048 0.070 0.000 1.328 148 H CB 2.344 32.165 29.762 0.098 0.000 1.876 148 H HN 0.719 nan 8.280 nan 0.000 0.495 149 T N 2.189 116.499 114.554 -0.406 0.000 2.889 149 T HA 0.205 4.555 4.350 -0.001 0.000 0.315 149 T C 0.769 175.280 174.700 -0.315 0.000 1.291 149 T CA 0.165 62.116 62.100 -0.249 0.000 1.028 149 T CB 1.286 70.099 68.868 -0.092 0.000 1.235 149 T HN 0.682 nan 8.240 nan 0.000 0.491 150 T N 0.100 114.556 114.554 -0.163 0.000 3.060 150 T HA 0.249 4.599 4.350 -0.001 0.000 0.249 150 T C 0.784 175.449 174.700 -0.057 0.000 1.079 150 T CA -0.141 61.901 62.100 -0.097 0.000 1.013 150 T CB 0.045 68.895 68.868 -0.031 0.000 0.975 150 T HN 0.384 nan 8.240 nan 0.000 0.518 151 S N 2.213 117.882 115.700 -0.051 0.000 2.465 151 S HA 0.397 4.867 4.470 -0.001 0.000 0.280 151 S C 0.316 174.901 174.600 -0.024 0.000 1.232 151 S CA -0.578 57.604 58.200 -0.030 0.000 1.066 151 S CB -0.009 63.179 63.200 -0.021 0.000 0.929 151 S HN 0.379 nan 8.310 nan 0.000 0.494 152 L N 5.527 126.743 121.223 -0.012 0.000 2.464 152 L HA 0.340 4.680 4.340 -0.001 0.000 0.264 152 L C -1.653 175.230 176.870 0.022 0.000 1.199 152 L CA -1.768 53.077 54.840 0.009 0.000 0.818 152 L CB -0.046 42.027 42.059 0.024 0.000 1.102 152 L HN 0.375 nan 8.230 nan 0.000 0.473 153 P HA 0.196 nan 4.420 nan 0.000 0.279 153 P C -0.366 176.993 177.300 0.098 0.000 1.239 153 P CA -0.196 62.947 63.100 0.071 0.000 0.789 153 P CB 1.305 33.063 31.700 0.097 0.000 0.933 154 L N 1.408 122.605 121.223 -0.043 0.000 3.410 154 L HA 0.220 4.560 4.340 -0.001 0.000 0.309 154 L C 1.685 178.330 176.870 -0.375 0.000 1.254 154 L CA -0.148 54.518 54.840 -0.290 0.000 1.048 154 L CB -0.149 41.809 42.059 -0.168 0.000 1.442 154 L HN 0.224 nan 8.230 nan 0.000 0.615 155 N N 1.096 119.694 118.700 -0.171 0.000 2.166 155 N HA -0.189 4.551 4.740 -0.001 0.000 0.186 155 N C 1.782 177.221 175.510 -0.117 0.000 1.019 155 N CA 1.687 54.675 53.050 -0.103 0.000 0.856 155 N CB -0.162 38.317 38.487 -0.014 0.000 0.993 155 N HN 0.607 nan 8.380 nan 0.000 0.426 156 H N 0.551 119.616 119.070 -0.008 0.000 2.457 156 H HA -0.062 4.493 4.556 -0.001 0.000 0.297 156 H C 1.917 177.241 175.328 -0.006 0.000 1.092 156 H CA 0.717 56.760 56.048 -0.007 0.000 1.309 156 H CB -0.711 29.046 29.762 -0.009 0.000 1.382 156 H HN 0.210 nan 8.280 nan 0.000 0.535 157 L N 0.795 121.779 121.223 -0.399 0.000 2.465 157 L HA 0.063 4.403 4.340 -0.001 0.000 0.224 157 L C 1.161 177.976 176.870 -0.092 0.000 1.145 157 L CA 0.172 54.903 54.840 -0.183 0.000 0.834 157 L CB -0.135 41.775 42.059 -0.248 0.000 0.944 157 L HN 0.101 nan 8.230 nan 0.000 0.451 158 L N 0.000 121.169 121.223 -0.090 0.000 2.949 158 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 158 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 158 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502