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_A DATA FIRST_RESID 0 DATA SEQUENCE HMRQTGSFQP FFLRGKVVHX XXXXXSQLGF PTANIGLDKD VMECLQPYKN DATA SEQUENCE LVVYGWGTVS QVPGKERESF GPYPFAASIG FNXXXXXXTL TVEPYFLHEF DATA SEQUENCE GWDFYGAVVK IIVLGEIRSM GSFHSLQALV DTIKSDVQFT RDMLQKPQLQ DATA SEQUENCE EFSRHSLFES PSSTIPYFED LP 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.184 175.328 -0.241 0.000 0.993 0 H CA 0.000 55.801 56.048 -0.412 0.000 1.023 0 H CB 0.000 29.241 29.762 -0.869 0.000 1.292 1 M N 1.780 121.348 119.600 -0.053 0.000 2.248 1 M HA 0.338 4.817 4.480 -0.001 0.000 0.337 1 M C 1.067 177.398 176.300 0.051 0.000 1.121 1 M CA 0.108 55.414 55.300 0.011 0.000 1.155 1 M CB 0.368 32.995 32.600 0.045 0.000 1.514 1 M HN 0.796 nan 8.290 nan 0.000 0.452 2 R N 2.007 122.543 120.500 0.060 0.000 2.537 2 R HA 0.106 4.446 4.340 -0.001 0.000 0.280 2 R C -0.221 176.142 176.300 0.105 0.000 1.058 2 R CA -0.284 55.864 56.100 0.080 0.000 1.057 2 R CB -0.192 30.146 30.300 0.062 0.000 0.973 2 R HN 0.619 nan 8.270 nan 0.000 0.438 3 Q N 2.243 122.115 119.800 0.120 0.000 2.423 3 Q HA 0.222 4.562 4.340 -0.001 0.000 0.235 3 Q C -0.512 175.547 176.000 0.098 0.000 1.100 3 Q CA 0.106 55.979 55.803 0.116 0.000 0.908 3 Q CB 0.612 29.424 28.738 0.123 0.000 1.312 3 Q HN 0.840 nan 8.270 nan 0.000 0.497 4 T N -1.576 113.044 114.554 0.109 0.000 2.942 4 T HA 0.512 4.862 4.350 -0.001 0.000 0.289 4 T C 1.015 175.796 174.700 0.136 0.000 1.044 4 T CA -0.757 61.408 62.100 0.109 0.000 1.023 4 T CB 1.702 70.631 68.868 0.101 0.000 1.123 4 T HN 0.511 nan 8.240 nan 0.000 0.512 5 G N 0.295 109.165 108.800 0.115 0.000 3.332 5 G HA2 0.157 4.116 3.960 -0.001 0.000 0.242 5 G HA3 0.157 4.116 3.960 -0.001 0.000 0.242 5 G C 1.157 176.128 174.900 0.117 0.000 1.276 5 G CA 0.132 45.305 45.100 0.122 0.000 0.988 5 G HN 0.728 nan 8.290 nan 0.000 0.517 6 S N -0.640 115.139 115.700 0.132 0.000 2.501 6 S HA 0.214 4.684 4.470 -0.001 0.000 0.220 6 S C 0.596 175.279 174.600 0.138 0.000 0.997 6 S CA -0.528 57.736 58.200 0.108 0.000 0.919 6 S CB -0.126 63.129 63.200 0.091 0.000 0.778 6 S HN 0.170 nan 8.310 nan 0.000 0.523 7 F N 3.340 123.334 119.950 0.074 0.000 2.445 7 F HA 0.526 5.052 4.527 -0.001 0.000 0.359 7 F C 0.164 176.049 175.800 0.140 0.000 1.101 7 F CA -0.883 57.187 58.000 0.117 0.000 1.177 7 F CB 0.955 40.015 39.000 0.100 0.000 1.110 7 F HN 0.071 nan 8.300 nan 0.000 0.522 8 Q N 9.005 128.648 119.800 -0.262 0.000 2.349 8 Q HA 0.410 4.750 4.340 -0.001 0.000 0.254 8 Q C -2.712 173.258 176.000 -0.049 0.000 0.980 8 Q CA -2.403 53.375 55.803 -0.041 0.000 0.924 8 Q CB 1.077 29.845 28.738 0.050 0.000 1.209 8 Q HN 0.283 nan 8.270 nan 0.000 0.445 9 P HA 0.290 nan 4.420 nan 0.000 0.274 9 P C -1.183 176.123 177.300 0.010 0.000 1.237 9 P CA -0.169 62.943 63.100 0.021 0.000 0.793 9 P CB 0.407 32.065 31.700 -0.069 0.000 0.977 10 F N -0.630 119.192 119.950 -0.213 0.000 2.789 10 F HA 0.723 5.250 4.527 -0.000 0.000 0.319 10 F C -1.940 173.690 175.800 -0.284 0.000 1.168 10 F CA -1.516 56.270 58.000 -0.358 0.000 0.934 10 F CB 0.892 39.513 39.000 -0.633 0.000 1.375 10 F HN 0.204 nan 8.300 nan 0.000 0.480 11 F N 2.224 122.013 119.950 -0.267 0.000 2.532 11 F HA 0.827 5.354 4.527 -0.001 0.000 0.321 11 F C -1.940 173.826 175.800 -0.056 0.000 1.089 11 F CA -1.228 56.639 58.000 -0.220 0.000 0.926 11 F CB 1.880 40.750 39.000 -0.216 0.000 1.168 11 F HN 0.679 nan 8.300 nan 0.000 0.459 12 L N 6.304 127.046 121.223 -0.800 0.000 2.470 12 L HA 0.562 4.901 4.340 -0.001 0.000 0.268 12 L C -1.555 174.919 176.870 -0.660 0.000 0.964 12 L CA -0.510 54.062 54.840 -0.447 0.000 0.839 12 L CB 1.893 43.959 42.059 0.013 0.000 1.276 12 L HN 0.778 nan 8.230 nan 0.000 0.403 13 R N 3.209 123.513 120.500 -0.327 0.000 2.561 13 R HA 0.886 5.225 4.340 -0.001 0.000 0.297 13 R C -0.966 175.353 176.300 0.032 0.000 0.969 13 R CA -0.231 55.798 56.100 -0.119 0.000 0.879 13 R CB 1.866 32.221 30.300 0.092 0.000 1.178 13 R HN 0.913 nan 8.270 nan 0.000 0.445 14 G N 2.546 111.372 108.800 0.043 0.000 2.523 14 G HA2 0.201 4.160 3.960 -0.001 0.000 0.291 14 G HA3 0.201 4.160 3.960 -0.001 0.000 0.291 14 G C -1.588 173.360 174.900 0.079 0.000 1.450 14 G CA -0.855 44.286 45.100 0.068 0.000 0.790 14 G HN 0.406 nan 8.290 nan 0.000 0.496 15 K N 0.015 120.466 120.400 0.085 0.000 2.185 15 K HA 0.441 4.761 4.320 -0.001 0.000 0.271 15 K C -0.039 176.618 176.600 0.095 0.000 1.013 15 K CA -0.505 55.840 56.287 0.096 0.000 0.943 15 K CB 2.096 34.653 32.500 0.096 0.000 0.998 15 K HN 0.202 nan 8.250 nan 0.000 0.468 16 V N 3.880 123.857 119.914 0.105 0.000 2.470 16 V HA 0.086 4.206 4.120 -0.001 0.000 0.276 16 V C 0.361 176.522 176.094 0.113 0.000 1.040 16 V CA -0.324 62.014 62.300 0.064 0.000 1.008 16 V CB 0.539 32.358 31.823 -0.008 0.000 0.990 16 V HN 0.574 nan 8.190 nan 0.000 0.477 17 V N 2.133 122.126 119.914 0.132 0.000 3.155 17 V HA 0.692 4.811 4.120 -0.001 0.000 0.313 17 V C -0.226 175.980 176.094 0.186 0.000 1.162 17 V CA -0.999 61.414 62.300 0.188 0.000 1.048 17 V CB 1.726 33.635 31.823 0.144 0.000 1.092 17 V HN 0.772 nan 8.190 nan 0.000 0.447 26 Q N 3.325 123.148 119.800 0.039 0.000 2.403 26 Q HA 0.212 4.552 4.340 -0.001 0.000 0.203 26 Q C 1.585 177.552 176.000 -0.055 0.000 0.932 26 Q CA 0.326 56.129 55.803 -0.000 0.000 0.945 26 Q CB -0.035 28.701 28.738 -0.003 0.000 1.045 26 Q HN 0.746 nan 8.270 nan 0.000 0.511 27 L N -0.282 120.873 121.223 -0.114 0.000 2.201 27 L HA -0.028 4.312 4.340 -0.001 0.000 0.212 27 L C 0.965 177.648 176.870 -0.312 0.000 1.105 27 L CA 0.880 55.550 54.840 -0.283 0.000 0.775 27 L CB -0.271 41.456 42.059 -0.553 0.000 0.913 27 L HN 0.359 nan 8.230 nan 0.000 0.440 28 G N -0.198 108.478 108.800 -0.207 0.000 2.452 28 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.275 28 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.275 28 G C -0.077 174.744 174.900 -0.133 0.000 1.131 28 G CA -0.608 44.428 45.100 -0.107 0.000 1.031 28 G HN 0.015 nan 8.290 nan 0.000 0.511 29 F N 0.839 120.797 119.950 0.014 0.000 2.490 29 F HA 0.407 4.934 4.527 -0.001 0.000 0.336 29 F C -0.338 175.491 175.800 0.048 0.000 1.178 29 F CA -1.204 56.804 58.000 0.013 0.000 1.301 29 F CB 0.128 39.136 39.000 0.013 0.000 1.175 29 F HN 0.136 nan 8.300 nan 0.000 0.593 30 P HA 0.075 nan 4.420 nan 0.000 0.268 30 P C -0.128 177.314 177.300 0.237 0.000 1.204 30 P CA -0.126 63.111 63.100 0.228 0.000 0.768 30 P CB 0.644 32.505 31.700 0.270 0.000 0.842 31 T N -1.910 112.762 114.554 0.197 0.000 3.380 31 T HA 0.507 4.857 4.350 -0.001 0.000 0.289 31 T C 0.426 175.229 174.700 0.171 0.000 1.012 31 T CA -0.560 61.647 62.100 0.178 0.000 0.944 31 T CB -0.205 68.762 68.868 0.164 0.000 1.172 31 T HN 0.482 nan 8.240 nan 0.000 0.502 32 A N 1.997 124.895 122.820 0.130 0.000 2.363 32 A HA 0.682 5.001 4.320 -0.001 0.000 0.270 32 A C 0.015 177.618 177.584 0.032 0.000 1.121 32 A CA -0.637 51.432 52.037 0.052 0.000 0.800 32 A CB 0.304 19.177 19.000 -0.211 0.000 1.052 32 A HN 0.586 nan 8.150 nan 0.000 0.493 33 N N 1.024 119.752 118.700 0.046 0.000 2.380 33 N HA 0.476 5.215 4.740 -0.001 0.000 0.290 33 N C -1.170 174.357 175.510 0.028 0.000 1.236 33 N CA -0.492 52.577 53.050 0.032 0.000 0.780 33 N CB 1.670 40.191 38.487 0.056 0.000 1.438 33 N HN 0.539 nan 8.380 nan 0.000 0.491 34 I N 0.759 121.340 120.570 0.018 0.000 2.342 34 I HA 0.217 4.386 4.170 -0.001 0.000 0.291 34 I C 1.165 177.307 176.117 0.040 0.000 1.010 34 I CA -0.641 60.676 61.300 0.029 0.000 1.308 34 I CB 1.029 39.034 38.000 0.008 0.000 1.400 34 I HN 0.453 nan 8.210 nan 0.000 0.488 35 G N 7.581 116.414 108.800 0.055 0.000 2.335 35 G HA2 0.399 4.359 3.960 -0.001 0.000 0.268 35 G HA3 0.399 4.359 3.960 -0.001 0.000 0.268 35 G C -0.241 174.687 174.900 0.046 0.000 1.228 35 G CA -0.275 44.858 45.100 0.055 0.000 0.968 35 G HN 0.457 nan 8.290 nan 0.000 0.459 36 L N 1.858 123.102 121.223 0.035 0.000 2.335 36 L HA 0.663 5.002 4.340 -0.001 0.000 0.268 36 L C -0.134 176.749 176.870 0.021 0.000 1.016 36 L CA -1.219 53.635 54.840 0.023 0.000 0.805 36 L CB 1.901 43.964 42.059 0.007 0.000 1.311 36 L HN 0.630 nan 8.230 nan 0.000 0.456 37 D N -1.738 118.668 120.400 0.010 0.000 2.614 37 D HA 0.199 4.839 4.640 -0.001 0.000 0.264 37 D C 0.277 176.568 176.300 -0.015 0.000 1.092 37 D CA -0.864 53.139 54.000 0.006 0.000 1.071 37 D CB 1.279 42.090 40.800 0.019 0.000 1.443 37 D HN 0.356 nan 8.370 nan 0.000 0.528 38 K N -0.565 119.826 120.400 -0.015 0.000 2.063 38 K HA -0.213 4.106 4.320 -0.001 0.000 0.208 38 K C 1.304 177.872 176.600 -0.053 0.000 1.048 38 K CA 1.771 58.040 56.287 -0.030 0.000 0.928 38 K CB -0.112 32.375 32.500 -0.022 0.000 0.713 38 K HN 0.529 nan 8.250 nan 0.000 0.442 39 D N -0.157 120.214 120.400 -0.048 0.000 2.097 39 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 39 D C 1.808 178.028 176.300 -0.133 0.000 0.984 39 D CA 1.134 55.090 54.000 -0.074 0.000 0.826 39 D CB 0.218 40.994 40.800 -0.041 0.000 0.973 39 D HN 0.077 nan 8.370 nan 0.000 0.460 40 V N 1.130 120.979 119.914 -0.109 0.000 2.548 40 V HA -0.192 3.928 4.120 -0.001 0.000 0.249 40 V C 2.731 178.700 176.094 -0.208 0.000 1.055 40 V CA 1.037 63.240 62.300 -0.162 0.000 1.065 40 V CB -0.424 31.367 31.823 -0.052 0.000 0.681 40 V HN 0.249 nan 8.190 nan 0.000 0.462 41 M N -0.410 119.111 119.600 -0.132 0.000 2.149 41 M HA -0.240 4.239 4.480 -0.001 0.000 0.261 41 M C 2.256 178.457 176.300 -0.164 0.000 1.064 41 M CA 1.953 57.182 55.300 -0.119 0.000 1.102 41 M CB -0.397 32.160 32.600 -0.071 0.000 1.369 41 M HN 0.418 nan 8.290 nan 0.000 0.408 42 E N -0.226 119.864 120.200 -0.184 0.000 2.072 42 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 42 E C 1.985 178.402 176.600 -0.306 0.000 0.985 42 E CA 1.333 57.614 56.400 -0.199 0.000 0.801 42 E CB 0.089 29.691 29.700 -0.163 0.000 0.750 42 E HN 0.539 nan 8.360 nan 0.000 0.452 43 C N 0.480 119.490 119.300 -0.484 0.000 2.413 43 C HA -0.092 4.367 4.460 -0.001 0.000 0.277 43 C C 2.447 176.998 174.990 -0.733 0.000 1.265 43 C CA 0.506 58.999 59.018 -0.873 0.000 1.752 43 C CB -0.831 25.839 27.740 -1.783 0.000 1.998 43 C HN 0.457 nan 8.230 nan 0.000 0.489 44 L N 0.271 121.206 121.223 -0.481 0.000 2.492 44 L HA -0.068 4.272 4.340 -0.001 0.000 0.223 44 L C 2.608 179.454 176.870 -0.041 0.000 1.132 44 L CA 0.516 55.250 54.840 -0.177 0.000 0.850 44 L CB -0.619 41.359 42.059 -0.135 0.000 0.966 44 L HN 0.337 nan 8.230 nan 0.000 0.454 45 Q N 0.511 120.221 119.800 -0.150 0.000 2.133 45 Q HA -0.188 4.151 4.340 -0.001 0.000 0.208 45 Q C -0.364 175.531 176.000 -0.175 0.000 0.991 45 Q CA 1.740 57.465 55.803 -0.131 0.000 0.867 45 Q CB -1.580 27.073 28.738 -0.142 0.000 0.911 45 Q HN 0.435 nan 8.270 nan 0.000 0.417 46 P HA -0.094 nan 4.420 nan 0.000 0.239 46 P C 0.134 177.079 177.300 -0.591 0.000 1.184 46 P CA 1.076 63.868 63.100 -0.514 0.000 0.760 46 P CB -0.326 30.924 31.700 -0.751 0.000 0.884 47 Y N -0.597 119.679 120.300 -0.042 0.000 2.531 47 Y HA 0.157 4.707 4.550 -0.001 0.000 0.249 47 Y C 1.162 177.105 175.900 0.073 0.000 1.168 47 Y CA -0.854 57.281 58.100 0.059 0.000 1.226 47 Y CB -0.017 38.516 38.460 0.120 0.000 1.177 47 Y HN -0.099 nan 8.280 nan 0.000 0.527 48 K N 1.112 121.579 120.400 0.111 0.000 2.295 48 K HA 0.073 4.393 4.320 -0.001 0.000 0.270 48 K C 0.394 177.040 176.600 0.076 0.000 1.011 48 K CA -0.007 56.331 56.287 0.084 0.000 0.953 48 K CB 0.562 33.079 32.500 0.029 0.000 0.956 48 K HN 0.340 nan 8.250 nan 0.000 0.477 49 N N 0.512 119.256 118.700 0.074 0.000 2.869 49 N HA -0.145 4.594 4.740 -0.001 0.000 0.249 49 N C -1.473 174.087 175.510 0.082 0.000 1.104 49 N CA 0.248 53.333 53.050 0.058 0.000 0.760 49 N CB -0.527 37.978 38.487 0.031 0.000 1.108 49 N HN 0.571 nan 8.380 nan 0.000 0.555 50 L N 0.617 121.915 121.223 0.125 0.000 2.371 50 L HA 0.636 4.976 4.340 -0.001 0.000 0.262 50 L C 0.016 176.984 176.870 0.164 0.000 1.006 50 L CA -1.014 53.918 54.840 0.154 0.000 0.818 50 L CB 2.158 44.354 42.059 0.228 0.000 1.354 50 L HN -0.252 nan 8.230 nan 0.000 0.415 51 V N 2.736 122.745 119.914 0.158 0.000 2.370 51 V HA 0.475 4.594 4.120 -0.001 0.000 0.279 51 V C 0.112 176.305 176.094 0.165 0.000 1.029 51 V CA -0.539 61.867 62.300 0.178 0.000 0.870 51 V CB 1.606 33.541 31.823 0.187 0.000 0.984 51 V HN 0.530 nan 8.190 nan 0.000 0.451 52 V N 3.521 123.514 119.914 0.132 0.000 3.166 52 V HA 0.883 5.002 4.120 -0.001 0.000 0.317 52 V C -0.942 175.087 176.094 -0.108 0.000 1.136 52 V CA -0.854 61.453 62.300 0.012 0.000 1.035 52 V CB 1.978 33.817 31.823 0.026 0.000 1.110 52 V HN 0.867 nan 8.190 nan 0.000 0.450 53 Y N -0.924 119.109 120.300 -0.445 0.000 2.615 53 Y HA 1.055 5.605 4.550 -0.001 0.000 0.341 53 Y C -0.084 175.239 175.900 -0.962 0.000 1.089 53 Y CA -0.239 57.383 58.100 -0.798 0.000 1.049 53 Y CB 1.500 39.642 38.460 -0.530 0.000 1.296 53 Y HN 1.459 nan 8.280 nan 0.000 0.470 54 G N -0.394 107.742 108.800 -1.106 0.000 2.404 54 G HA2 0.246 4.206 3.960 -0.001 0.000 0.253 54 G HA3 0.246 4.206 3.960 -0.001 0.000 0.253 54 G C -2.488 172.194 174.900 -0.363 0.000 1.253 54 G CA -1.292 43.421 45.100 -0.644 0.000 0.917 54 G HN 0.708 nan 8.290 nan 0.000 0.480 55 W N 0.251 121.781 121.300 0.383 0.000 2.551 55 W HA 0.680 5.340 4.660 -0.001 0.000 0.330 55 W C 0.454 177.371 176.519 0.664 0.000 1.063 55 W CA 0.154 57.810 57.345 0.518 0.000 1.222 55 W CB 2.433 32.165 29.460 0.454 0.000 1.349 55 W HN 0.882 nan 8.180 nan 0.000 0.536 56 G N 0.511 109.766 108.800 0.757 0.000 2.672 56 G HA2 0.712 4.671 3.960 -0.001 0.000 0.292 56 G HA3 0.712 4.671 3.960 -0.001 0.000 0.292 56 G C -1.172 173.968 174.900 0.400 0.000 1.375 56 G CA -0.840 44.582 45.100 0.536 0.000 0.890 56 G HN 0.414 nan 8.290 nan 0.000 0.476 57 T N -2.741 111.973 114.554 0.267 0.000 2.896 57 T HA 0.741 5.091 4.350 -0.001 0.000 0.297 57 T C -1.238 173.502 174.700 0.066 0.000 1.108 57 T CA -0.756 61.350 62.100 0.011 0.000 1.004 57 T CB 1.927 70.674 68.868 -0.202 0.000 1.159 57 T HN 0.736 nan 8.240 nan 0.000 0.499 58 V N 1.558 121.454 119.914 -0.030 0.000 2.588 58 V HA 0.812 4.931 4.120 -0.001 0.000 0.304 58 V C -0.358 175.814 176.094 0.130 0.000 1.042 58 V CA -0.504 61.747 62.300 -0.081 0.000 0.877 58 V CB 1.870 33.352 31.823 -0.568 0.000 0.996 58 V HN 1.191 nan 8.190 nan 0.000 0.425 59 S N 2.044 117.812 115.700 0.113 0.000 2.607 59 S HA 0.530 5.000 4.470 -0.001 0.000 0.273 59 S C -0.702 173.968 174.600 0.118 0.000 1.148 59 S CA -0.796 57.484 58.200 0.132 0.000 0.833 59 S CB 1.996 65.254 63.200 0.097 0.000 1.130 59 S HN 0.770 nan 8.310 nan 0.000 0.470 60 Q N 0.015 119.876 119.800 0.101 0.000 2.451 60 Q HA -0.147 4.193 4.340 -0.001 0.000 0.305 60 Q C -0.807 175.245 176.000 0.086 0.000 1.345 60 Q CA 0.150 56.002 55.803 0.081 0.000 0.854 60 Q CB -1.512 27.269 28.738 0.072 0.000 1.162 60 Q HN 0.434 nan 8.270 nan 0.000 0.440 61 V N 1.282 121.257 119.914 0.102 0.000 2.470 61 V HA 0.155 4.274 4.120 -0.001 0.000 0.276 61 V C -1.656 174.448 176.094 0.017 0.000 1.040 61 V CA -1.211 61.127 62.300 0.062 0.000 1.008 61 V CB 0.659 32.493 31.823 0.019 0.000 0.990 61 V HN 0.149 nan 8.190 nan 0.000 0.477 62 P HA 0.111 nan 4.420 nan 0.000 0.260 62 P C 1.066 178.344 177.300 -0.038 0.000 1.172 62 P CA 1.759 64.862 63.100 0.005 0.000 0.760 62 P CB 0.348 32.064 31.700 0.026 0.000 0.773 63 G N 3.774 112.557 108.800 -0.028 0.000 2.454 63 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.225 63 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.225 63 G C 0.360 175.232 174.900 -0.046 0.000 1.138 63 G CA -0.017 45.056 45.100 -0.046 0.000 0.667 63 G HN 0.542 nan 8.290 nan 0.000 0.512 64 K N 1.456 121.824 120.400 -0.054 0.000 2.965 64 K HA 0.601 4.921 4.320 -0.001 0.000 0.216 64 K C 1.476 178.095 176.600 0.031 0.000 1.164 64 K CA 0.689 56.971 56.287 -0.008 0.000 1.153 64 K CB 0.599 33.103 32.500 0.006 0.000 1.045 64 K HN 0.521 nan 8.250 nan 0.000 0.460 65 E N 1.037 121.247 120.200 0.016 0.000 2.268 65 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 65 E C 2.212 178.823 176.600 0.018 0.000 0.995 65 E CA 1.605 58.021 56.400 0.026 0.000 0.836 65 E CB -0.688 29.024 29.700 0.019 0.000 0.763 65 E HN 0.540 nan 8.360 nan 0.000 0.491 66 R N 0.537 121.037 120.500 0.001 0.000 2.153 66 R HA 0.194 4.533 4.340 -0.001 0.000 0.218 66 R C 1.642 177.913 176.300 -0.049 0.000 1.072 66 R CA 1.074 57.163 56.100 -0.018 0.000 0.990 66 R CB -0.399 29.888 30.300 -0.022 0.000 0.889 66 R HN 0.640 nan 8.270 nan 0.000 0.452 67 E N -0.290 119.868 120.200 -0.070 0.000 2.342 67 E HA 0.390 4.740 4.350 -0.001 0.000 0.257 67 E C -0.888 175.560 176.600 -0.253 0.000 1.150 67 E CA -0.096 56.179 56.400 -0.210 0.000 0.926 67 E CB 1.034 30.547 29.700 -0.311 0.000 1.074 67 E HN 0.336 nan 8.360 nan 0.000 0.449 68 S N 1.152 116.585 115.700 -0.446 0.000 2.548 68 S HA 0.545 5.014 4.470 -0.001 0.000 0.276 68 S C -1.736 172.550 174.600 -0.523 0.000 1.129 68 S CA -0.665 57.342 58.200 -0.322 0.000 0.931 68 S CB 0.334 63.436 63.200 -0.164 0.000 1.068 68 S HN 0.381 nan 8.310 nan 0.000 0.480 69 F N 2.601 122.529 119.950 -0.038 0.000 2.508 69 F HA 0.825 5.351 4.527 -0.001 0.000 0.325 69 F C 1.088 176.675 175.800 -0.355 0.000 1.090 69 F CA 0.396 58.371 58.000 -0.042 0.000 0.945 69 F CB 1.961 41.114 39.000 0.254 0.000 1.156 69 F HN 1.014 nan 8.300 nan 0.000 0.463 70 G N 2.287 110.637 108.800 -0.750 0.000 2.466 70 G HA2 0.000 3.960 3.960 -0.001 0.000 0.316 70 G HA3 0.000 3.960 3.960 -0.001 0.000 0.316 70 G C -3.096 171.356 174.900 -0.746 0.000 1.270 70 G CA -1.303 42.971 45.100 -1.377 0.000 0.982 70 G HN 0.559 nan 8.290 nan 0.000 0.506 71 P HA 0.554 nan 4.420 nan 0.000 0.276 71 P C -1.342 175.813 177.300 -0.243 0.000 1.230 71 P CA 0.167 62.980 63.100 -0.479 0.000 0.776 71 P CB 0.446 31.874 31.700 -0.454 0.000 0.888 72 Y N 2.078 122.589 120.300 0.351 0.000 2.509 72 Y HA 0.439 4.988 4.550 -0.001 0.000 0.341 72 Y C -1.957 174.264 175.900 0.534 0.000 1.038 72 Y CA -3.000 55.354 58.100 0.423 0.000 1.089 72 Y CB 0.641 39.276 38.460 0.291 0.000 1.241 72 Y HN 0.283 nan 8.280 nan 0.000 0.468 73 P HA 0.160 nan 4.420 nan 0.000 0.269 73 P C -1.090 176.345 177.300 0.225 0.000 1.215 73 P CA 0.176 63.263 63.100 -0.022 0.000 0.780 73 P CB 0.308 31.906 31.700 -0.170 0.000 0.898 74 F N -0.519 119.373 119.950 -0.095 0.000 2.654 74 F HA 0.816 5.343 4.527 -0.001 0.000 0.308 74 F C -1.681 174.076 175.800 -0.072 0.000 1.108 74 F CA -1.418 56.505 58.000 -0.128 0.000 0.957 74 F CB 0.784 39.520 39.000 -0.440 0.000 1.309 74 F HN 0.415 nan 8.300 nan 0.000 0.446 75 A N 1.828 124.651 122.820 0.005 0.000 2.350 75 A HA 1.046 5.366 4.320 -0.001 0.000 0.318 75 A C -1.127 176.592 177.584 0.225 0.000 1.132 75 A CA -0.444 51.603 52.037 0.018 0.000 0.811 75 A CB 1.283 20.394 19.000 0.185 0.000 1.313 75 A HN 2.164 nan 8.150 nan 0.000 0.454 76 A N -0.029 122.879 122.820 0.147 0.000 2.589 76 A HA 0.687 5.006 4.320 -0.001 0.000 0.296 76 A C -0.614 177.009 177.584 0.066 0.000 1.062 76 A CA -0.330 51.684 52.037 -0.039 0.000 0.686 76 A CB 0.980 20.063 19.000 0.138 0.000 1.282 76 A HN 1.067 nan 8.150 nan 0.000 0.404 77 S N 0.624 116.322 115.700 -0.003 0.000 2.462 77 S HA 0.642 5.112 4.470 -0.001 0.000 0.294 77 S C -0.629 174.023 174.600 0.087 0.000 1.144 77 S CA -0.201 58.074 58.200 0.125 0.000 1.088 77 S CB 0.595 63.920 63.200 0.207 0.000 1.009 77 S HN 0.461 nan 8.310 nan 0.000 0.484 78 I N 3.019 123.662 120.570 0.123 0.000 2.390 78 I HA 0.675 4.845 4.170 -0.001 0.000 0.283 78 I C 0.603 176.778 176.117 0.096 0.000 1.016 78 I CA 0.326 61.696 61.300 0.116 0.000 1.151 78 I CB 1.239 39.343 38.000 0.174 0.000 1.293 78 I HN 0.776 nan 8.210 nan 0.000 0.458 79 G N 3.935 112.776 108.800 0.068 0.000 2.600 79 G HA2 0.686 4.646 3.960 -0.001 0.000 0.293 79 G HA3 0.686 4.646 3.960 -0.001 0.000 0.293 79 G C -1.050 173.871 174.900 0.034 0.000 1.408 79 G CA -0.546 44.583 45.100 0.049 0.000 0.782 79 G HN 0.379 nan 8.290 nan 0.000 0.482 80 F N -1.416 118.548 119.950 0.023 0.000 2.444 80 F HA 0.764 5.290 4.527 -0.001 0.000 0.331 80 F C 0.543 176.355 175.800 0.019 0.000 1.167 80 F CA 0.404 58.413 58.000 0.015 0.000 1.262 80 F CB 0.110 39.114 39.000 0.007 0.000 1.196 80 F HN 1.648 nan 8.300 nan 0.000 0.583 89 L N 3.743 124.965 121.223 -0.002 0.000 2.667 89 L HA 0.310 4.649 4.340 -0.001 0.000 0.278 89 L C -0.174 176.703 176.870 0.011 0.000 1.217 89 L CA 1.433 56.274 54.840 0.002 0.000 0.935 89 L CB -0.362 41.688 42.059 -0.015 0.000 1.193 89 L HN 0.841 nan 8.230 nan 0.000 0.493 90 T N 4.670 119.238 114.554 0.023 0.000 2.887 90 T HA 0.582 4.931 4.350 -0.001 0.000 0.288 90 T C -0.427 174.293 174.700 0.032 0.000 1.021 90 T CA -0.509 61.609 62.100 0.029 0.000 1.000 90 T CB 2.323 71.212 68.868 0.036 0.000 1.034 90 T HN 0.369 nan 8.240 nan 0.000 0.467 91 V N 2.355 122.283 119.914 0.024 0.000 2.444 91 V HA 0.472 4.591 4.120 -0.001 0.000 0.294 91 V C -0.218 175.857 176.094 -0.032 0.000 1.022 91 V CA -0.658 61.649 62.300 0.012 0.000 0.850 91 V CB 1.589 33.425 31.823 0.023 0.000 0.992 91 V HN 0.912 nan 8.190 nan 0.000 0.426 92 E N 7.125 127.271 120.200 -0.089 0.000 2.331 92 E HA 0.444 4.793 4.350 -0.001 0.000 0.243 92 E C -2.775 173.502 176.600 -0.538 0.000 0.925 92 E CA -1.865 54.425 56.400 -0.184 0.000 0.760 92 E CB 2.308 31.973 29.700 -0.058 0.000 1.254 92 E HN 0.454 nan 8.360 nan 0.000 0.419 93 P HA 0.221 nan 4.420 nan 0.000 0.290 93 P C -1.413 175.607 177.300 -0.468 0.000 1.275 93 P CA -0.519 62.282 63.100 -0.499 0.000 0.841 93 P CB 0.604 32.072 31.700 -0.387 0.000 1.042 94 Y N 0.798 121.158 120.300 0.100 0.000 2.646 94 Y HA 0.395 4.945 4.550 -0.001 0.000 0.334 94 Y C -0.029 175.979 175.900 0.180 0.000 1.004 94 Y CA -0.982 57.209 58.100 0.151 0.000 1.301 94 Y CB 0.030 38.569 38.460 0.133 0.000 1.093 94 Y HN 0.144 nan 8.280 nan 0.000 0.530 95 F N 3.146 123.335 119.950 0.399 0.000 2.578 95 F HA 0.091 4.617 4.527 -0.001 0.000 0.381 95 F C 0.418 176.371 175.800 0.255 0.000 1.069 95 F CA -0.212 58.019 58.000 0.385 0.000 1.231 95 F CB 0.567 39.864 39.000 0.497 0.000 1.086 95 F HN 0.304 nan 8.300 nan 0.000 0.564 96 L N 5.138 126.579 121.223 0.363 0.000 2.511 96 L HA 0.121 4.461 4.340 -0.001 0.000 0.239 96 L C -0.519 176.423 176.870 0.121 0.000 1.400 96 L CA 0.327 55.279 54.840 0.187 0.000 1.226 96 L CB -1.955 40.173 42.059 0.116 0.000 1.475 96 L HN 0.527 nan 8.230 nan 0.000 0.428 97 H N -1.015 117.980 119.070 -0.124 0.000 3.112 97 H HA 0.429 4.984 4.556 -0.001 0.000 0.347 97 H C -1.040 173.969 175.328 -0.532 0.000 1.188 97 H CA -0.802 54.928 56.048 -0.529 0.000 1.240 97 H CB 1.243 30.253 29.762 -1.254 0.000 1.920 97 H HN 0.236 nan 8.280 nan 0.000 0.535 98 E N 4.928 124.388 120.200 -1.232 0.000 2.028 98 E HA 0.199 4.549 4.350 -0.001 0.000 0.266 98 E C -0.239 175.694 176.600 -1.112 0.000 0.962 98 E CA -0.224 55.680 56.400 -0.827 0.000 0.784 98 E CB 0.238 29.636 29.700 -0.503 0.000 1.114 98 E HN 0.476 nan 8.360 nan 0.000 0.414 99 F N 1.339 120.795 119.950 -0.824 0.000 2.234 99 F HA 0.128 4.654 4.527 -0.000 0.000 0.296 99 F C 2.063 177.117 175.800 -1.245 0.000 1.089 99 F CA 1.035 58.344 58.000 -1.152 0.000 1.343 99 F CB 0.060 38.180 39.000 -1.467 0.000 1.040 99 F HN 0.711 nan 8.300 nan 0.000 0.498 100 G N -1.075 107.372 108.800 -0.589 0.000 2.157 100 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.248 100 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.248 100 G C -0.159 174.657 174.900 -0.140 0.000 0.979 100 G CA 0.046 44.946 45.100 -0.333 0.000 0.650 100 G HN 0.406 nan 8.290 nan 0.000 0.529 101 W N -1.028 120.331 121.300 0.099 0.000 3.057 101 W HA 0.583 5.242 4.660 -0.001 0.000 0.328 101 W C -1.236 175.298 176.519 0.024 0.000 1.232 101 W CA -1.217 56.163 57.345 0.058 0.000 1.187 101 W CB 0.074 29.566 29.460 0.052 0.000 1.417 101 W HN -0.061 nan 8.180 nan 0.000 0.569 102 D N 1.311 121.910 120.400 0.332 0.000 2.312 102 D HA 0.407 5.047 4.640 -0.001 0.000 0.248 102 D C -0.281 176.095 176.300 0.126 0.000 1.086 102 D CA 0.019 54.007 54.000 -0.020 0.000 0.948 102 D CB 1.289 42.074 40.800 -0.026 0.000 1.162 102 D HN 0.334 nan 8.370 nan 0.000 0.446 103 F N -0.884 118.959 119.950 -0.178 0.000 2.619 103 F HA 0.315 4.842 4.527 -0.000 0.000 0.382 103 F C -0.738 174.941 175.800 -0.202 0.000 1.466 103 F CA -1.221 56.695 58.000 -0.141 0.000 1.137 103 F CB -0.720 38.185 39.000 -0.159 0.000 1.205 103 F HN 0.018 nan 8.300 nan 0.000 0.525 104 Y N 1.406 121.634 120.300 -0.120 0.000 2.526 104 Y HA 0.423 4.973 4.550 -0.001 0.000 0.330 104 Y C 1.509 177.413 175.900 0.007 0.000 1.156 104 Y CA 0.931 58.956 58.100 -0.124 0.000 1.419 104 Y CB 0.920 39.254 38.460 -0.212 0.000 1.250 104 Y HN 0.701 nan 8.280 nan 0.000 0.540 105 G N 1.257 110.163 108.800 0.176 0.000 2.176 105 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.253 105 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.253 105 G C 0.188 175.162 174.900 0.124 0.000 0.979 105 G CA -0.210 44.975 45.100 0.141 0.000 0.641 105 G HN 1.011 nan 8.290 nan 0.000 0.530 106 A N -0.125 122.782 122.820 0.146 0.000 2.316 106 A HA 0.749 5.069 4.320 -0.001 0.000 0.284 106 A C 0.552 178.220 177.584 0.140 0.000 1.115 106 A CA 0.078 52.203 52.037 0.146 0.000 0.812 106 A CB 1.201 20.312 19.000 0.185 0.000 1.064 106 A HN 1.132 nan 8.150 nan 0.000 0.489 107 V N 2.396 122.381 119.914 0.118 0.000 2.488 107 V HA 0.308 4.428 4.120 -0.001 0.000 0.277 107 V C 0.320 176.490 176.094 0.125 0.000 1.046 107 V CA -0.169 62.202 62.300 0.118 0.000 0.986 107 V CB 0.967 32.858 31.823 0.113 0.000 0.989 107 V HN 0.684 nan 8.190 nan 0.000 0.475 108 V N 6.570 126.563 119.914 0.133 0.000 2.513 108 V HA 0.588 4.707 4.120 -0.001 0.000 0.299 108 V C -0.237 175.928 176.094 0.119 0.000 1.035 108 V CA -0.616 61.778 62.300 0.157 0.000 0.889 108 V CB 1.755 33.704 31.823 0.210 0.000 0.988 108 V HN 0.955 nan 8.190 nan 0.000 0.440 109 K N 7.544 128.057 120.400 0.187 0.000 2.345 109 K HA 0.681 5.000 4.320 -0.001 0.000 0.255 109 K C -0.974 175.762 176.600 0.227 0.000 0.934 109 K CA -0.486 55.898 56.287 0.162 0.000 0.801 109 K CB 2.063 34.854 32.500 0.485 0.000 1.137 109 K HN 0.773 nan 8.250 nan 0.000 0.424 110 I N -0.268 120.246 120.570 -0.093 0.000 2.647 110 I HA 0.553 4.723 4.170 -0.001 0.000 0.295 110 I C -0.848 175.235 176.117 -0.057 0.000 1.078 110 I CA -1.125 60.142 61.300 -0.054 0.000 1.048 110 I CB 1.744 39.404 38.000 -0.568 0.000 1.239 110 I HN 0.467 nan 8.210 nan 0.000 0.421 111 I N 5.596 126.286 120.570 0.200 0.000 2.330 111 I HA 0.340 4.509 4.170 -0.001 0.000 0.289 111 I C -0.492 175.592 176.117 -0.054 0.000 1.001 111 I CA -0.985 60.318 61.300 0.006 0.000 1.193 111 I CB 1.882 39.914 38.000 0.052 0.000 1.345 111 I HN 0.356 nan 8.210 nan 0.000 0.461 112 V N 7.804 127.430 119.914 -0.480 0.000 2.385 112 V HA 0.193 4.313 4.120 -0.001 0.000 0.269 112 V C 0.832 176.630 176.094 -0.494 0.000 1.043 112 V CA -0.041 61.930 62.300 -0.548 0.000 0.906 112 V CB 1.378 32.620 31.823 -0.968 0.000 0.995 112 V HN 0.683 nan 8.190 nan 0.000 0.467 113 L N 4.214 125.082 121.223 -0.591 0.000 2.556 113 L HA 0.558 4.898 4.340 -0.001 0.000 0.226 113 L C 1.031 177.406 176.870 -0.825 0.000 1.089 113 L CA 0.606 55.096 54.840 -0.583 0.000 0.864 113 L CB 0.440 42.173 42.059 -0.544 0.000 1.067 113 L HN 0.793 nan 8.230 nan 0.000 0.477 114 G N -0.018 107.866 108.800 -1.527 0.000 2.495 114 G HA2 0.342 4.302 3.960 -0.001 0.000 0.294 114 G HA3 0.342 4.302 3.960 -0.001 0.000 0.294 114 G C -1.893 172.115 174.900 -1.487 0.000 1.397 114 G CA -0.567 43.433 45.100 -1.833 0.000 0.790 114 G HN 0.003 nan 8.290 nan 0.000 0.486 115 E N -0.571 119.140 120.200 -0.814 0.000 2.195 115 E HA 0.614 4.964 4.350 -0.001 0.000 0.271 115 E C 0.022 176.741 176.600 0.199 0.000 0.923 115 E CA -0.959 55.337 56.400 -0.174 0.000 0.790 115 E CB 2.419 32.097 29.700 -0.036 0.000 1.155 115 E HN 0.347 nan 8.360 nan 0.000 0.402 116 I N 1.176 121.885 120.570 0.232 0.000 2.512 116 I HA 0.072 4.242 4.170 -0.001 0.000 0.247 116 I C 1.140 177.283 176.117 0.045 0.000 1.094 116 I CA 0.344 61.745 61.300 0.169 0.000 1.427 116 I CB 0.075 38.195 38.000 0.201 0.000 1.149 116 I HN 0.634 nan 8.210 nan 0.000 0.438 117 R N 0.110 120.652 120.500 0.069 0.000 2.752 117 R HA 0.323 4.662 4.340 -0.001 0.000 0.277 117 R C -0.898 175.432 176.300 0.050 0.000 1.024 117 R CA -0.698 55.418 56.100 0.027 0.000 0.866 117 R CB 0.835 31.128 30.300 -0.012 0.000 1.278 117 R HN 0.017 nan 8.270 nan 0.000 0.473 118 S N -0.003 115.708 115.700 0.018 0.000 2.593 118 S HA 0.182 4.652 4.470 -0.001 0.000 0.269 118 S C 1.278 175.879 174.600 0.002 0.000 1.334 118 S CA -0.698 57.513 58.200 0.017 0.000 1.015 118 S CB 0.738 63.931 63.200 -0.011 0.000 0.912 118 S HN 0.657 nan 8.310 nan 0.000 0.541 119 M N 2.002 121.612 119.600 0.015 0.000 2.159 119 M HA 0.069 4.548 4.480 -0.001 0.000 0.263 119 M C 1.729 177.981 176.300 -0.081 0.000 1.063 119 M CA 1.455 56.765 55.300 0.015 0.000 1.110 119 M CB -1.403 31.218 32.600 0.037 0.000 1.374 119 M HN 1.145 nan 8.290 nan 0.000 0.411 120 G N 0.783 109.506 108.800 -0.128 0.000 2.581 120 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.291 120 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.291 120 G C -0.194 174.499 174.900 -0.345 0.000 1.277 120 G CA 0.173 45.124 45.100 -0.248 0.000 0.959 120 G HN 0.824 nan 8.290 nan 0.000 0.554 121 S N -1.729 113.612 115.700 -0.600 0.000 2.552 121 S HA 0.736 5.205 4.470 -0.001 0.000 0.272 121 S C -1.057 173.014 174.600 -0.882 0.000 1.150 121 S CA -0.623 57.232 58.200 -0.574 0.000 0.849 121 S CB 1.752 64.762 63.200 -0.317 0.000 1.113 121 S HN 1.275 nan 8.310 nan 0.000 0.458 122 F N 0.965 120.767 119.950 -0.247 0.000 2.579 122 F HA 0.631 5.158 4.527 -0.001 0.000 0.324 122 F C 1.506 177.097 175.800 -0.348 0.000 1.058 122 F CA -0.915 56.925 58.000 -0.266 0.000 0.944 122 F CB 1.474 40.403 39.000 -0.118 0.000 1.245 122 F HN 0.676 nan 8.300 nan 0.000 0.477 123 H N -0.287 118.892 119.070 0.182 0.000 2.348 123 H HA 0.126 4.681 4.556 -0.001 0.000 0.313 123 H C 0.781 176.171 175.328 0.104 0.000 1.051 123 H CA 0.979 57.089 56.048 0.104 0.000 1.420 123 H CB -0.273 29.526 29.762 0.060 0.000 1.484 123 H HN 0.505 nan 8.280 nan 0.000 0.609 124 S N 1.314 117.151 115.700 0.227 0.000 2.632 124 S HA 0.094 4.564 4.470 -0.001 0.000 0.267 124 S C 1.291 175.940 174.600 0.082 0.000 1.276 124 S CA -0.569 57.707 58.200 0.128 0.000 0.998 124 S CB 1.547 64.806 63.200 0.098 0.000 0.953 124 S HN 0.190 nan 8.310 nan 0.000 0.547 125 L N 0.602 121.850 121.223 0.041 0.000 2.179 125 L HA 0.133 4.473 4.340 -0.001 0.000 0.208 125 L C 2.547 179.390 176.870 -0.044 0.000 1.096 125 L CA 1.619 56.459 54.840 0.000 0.000 0.779 125 L CB -1.054 41.010 42.059 0.009 0.000 0.922 125 L HN 0.924 nan 8.230 nan 0.000 0.443 126 Q N -0.970 118.819 119.800 -0.018 0.000 2.291 126 Q HA -0.085 4.255 4.340 -0.001 0.000 0.205 126 Q C 2.136 178.114 176.000 -0.036 0.000 0.970 126 Q CA 1.163 56.949 55.803 -0.028 0.000 0.876 126 Q CB -0.056 28.678 28.738 -0.006 0.000 0.935 126 Q HN 0.682 nan 8.270 nan 0.000 0.455 127 A N 0.353 123.168 122.820 -0.008 0.000 1.873 127 A HA -0.172 4.148 4.320 -0.001 0.000 0.215 127 A C 1.888 179.375 177.584 -0.162 0.000 1.186 127 A CA 1.140 53.202 52.037 0.040 0.000 0.616 127 A CB -0.652 18.473 19.000 0.207 0.000 0.823 127 A HN 0.441 nan 8.150 nan 0.000 0.442 128 L N 0.090 121.003 121.223 -0.516 0.000 2.017 128 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 128 L C 2.384 178.955 176.870 -0.498 0.000 1.073 128 L CA 2.005 56.181 54.840 -1.107 0.000 0.745 128 L CB -0.795 40.732 42.059 -0.887 0.000 0.894 128 L HN 0.151 nan 8.230 nan 0.000 0.432 129 V N 0.018 119.780 119.914 -0.254 0.000 2.295 129 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 129 V C 2.259 178.293 176.094 -0.101 0.000 1.049 129 V CA 1.942 64.158 62.300 -0.141 0.000 1.024 129 V CB -0.825 30.944 31.823 -0.090 0.000 0.648 129 V HN 0.428 nan 8.190 nan 0.000 0.447 130 D N -0.246 120.107 120.400 -0.079 0.000 2.218 130 D HA -0.121 4.519 4.640 -0.001 0.000 0.204 130 D C 2.210 178.498 176.300 -0.021 0.000 0.976 130 D CA 1.632 55.610 54.000 -0.036 0.000 0.853 130 D CB -0.152 40.639 40.800 -0.014 0.000 0.939 130 D HN 0.422 nan 8.370 nan 0.000 0.481 131 T N 0.704 115.237 114.554 -0.035 0.000 2.937 131 T HA -0.014 4.336 4.350 -0.001 0.000 0.260 131 T C 1.908 176.616 174.700 0.013 0.000 1.051 131 T CA 0.077 62.193 62.100 0.028 0.000 1.141 131 T CB 0.269 69.252 68.868 0.191 0.000 0.879 131 T HN 0.041 nan 8.240 nan 0.000 0.459 132 I N 1.703 122.241 120.570 -0.053 0.000 2.226 132 I HA -0.056 4.113 4.170 -0.001 0.000 0.245 132 I C 2.220 178.333 176.117 -0.008 0.000 1.100 132 I CA 1.280 62.556 61.300 -0.041 0.000 1.374 132 I CB -1.043 36.900 38.000 -0.095 0.000 1.057 132 I HN 0.210 nan 8.210 nan 0.000 0.413 133 K N 0.577 120.968 120.400 -0.014 0.000 2.063 133 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 133 K C 2.285 178.908 176.600 0.037 0.000 1.048 133 K CA 1.745 58.034 56.287 0.003 0.000 0.928 133 K CB -0.116 32.380 32.500 -0.006 0.000 0.713 133 K HN 0.181 nan 8.250 nan 0.000 0.442 134 S N 1.054 116.789 115.700 0.059 0.000 2.383 134 S HA -0.117 4.353 4.470 -0.001 0.000 0.227 134 S C 1.257 175.986 174.600 0.215 0.000 1.026 134 S CA 1.307 59.588 58.200 0.135 0.000 0.981 134 S CB -0.202 63.056 63.200 0.097 0.000 0.818 134 S HN 0.287 nan 8.310 nan 0.000 0.472 135 D N 1.292 121.783 120.400 0.151 0.000 2.097 135 D HA -0.042 4.597 4.640 -0.001 0.000 0.197 135 D C 2.111 178.462 176.300 0.085 0.000 0.984 135 D CA 0.773 54.862 54.000 0.148 0.000 0.826 135 D CB -0.599 40.270 40.800 0.116 0.000 0.973 135 D HN 0.191 nan 8.370 nan 0.000 0.460 136 V N 0.678 120.619 119.914 0.046 0.000 2.287 136 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 136 V C 2.523 178.600 176.094 -0.030 0.000 1.053 136 V CA 1.677 63.979 62.300 0.004 0.000 1.027 136 V CB -0.479 31.348 31.823 0.006 0.000 0.646 136 V HN 0.095 nan 8.190 nan 0.000 0.447 137 Q N -1.029 118.771 119.800 -0.000 0.000 2.123 137 Q HA -0.131 4.209 4.340 -0.001 0.000 0.199 137 Q C 1.893 177.852 176.000 -0.069 0.000 0.966 137 Q CA 1.667 57.457 55.803 -0.022 0.000 0.845 137 Q CB -0.375 28.372 28.738 0.015 0.000 0.907 137 Q HN 0.625 nan 8.270 nan 0.000 0.439 138 F N 0.209 120.014 119.950 -0.242 0.000 2.075 138 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 138 F C 2.022 177.523 175.800 -0.498 0.000 1.113 138 F CA 2.005 59.743 58.000 -0.436 0.000 1.218 138 F CB -0.812 37.774 39.000 -0.690 0.000 0.984 138 F HN -0.002 nan 8.300 nan 0.000 0.472 139 T N 0.993 115.241 114.554 -0.511 0.000 2.737 139 T HA -0.231 4.119 4.350 -0.001 0.000 0.269 139 T C 2.094 176.460 174.700 -0.556 0.000 1.040 139 T CA 1.851 63.535 62.100 -0.693 0.000 1.142 139 T CB -0.303 68.346 68.868 -0.366 0.000 0.861 139 T HN 0.289 nan 8.240 nan 0.000 0.456 140 R N 0.634 120.923 120.500 -0.352 0.000 2.073 140 R HA -0.045 4.294 4.340 -0.001 0.000 0.229 140 R C 2.203 178.351 176.300 -0.254 0.000 1.120 140 R CA 1.339 57.288 56.100 -0.251 0.000 0.967 140 R CB -0.228 29.990 30.300 -0.136 0.000 0.862 140 R HN 0.340 nan 8.270 nan 0.000 0.436 141 D N 0.248 120.470 120.400 -0.297 0.000 2.144 141 D HA -0.120 4.519 4.640 -0.001 0.000 0.200 141 D C 1.908 178.009 176.300 -0.331 0.000 0.978 141 D CA 1.094 54.939 54.000 -0.259 0.000 0.833 141 D CB 0.025 40.690 40.800 -0.225 0.000 0.961 141 D HN 0.064 nan 8.370 nan 0.000 0.470 142 M N -0.043 119.211 119.600 -0.576 0.000 2.132 142 M HA -0.016 4.464 4.480 -0.001 0.000 0.263 142 M C 2.243 178.379 176.300 -0.275 0.000 1.065 142 M CA 0.836 55.808 55.300 -0.546 0.000 1.122 142 M CB -0.861 31.142 32.600 -0.994 0.000 1.365 142 M HN 0.048 nan 8.290 nan 0.000 0.411 143 L N -0.207 120.843 121.223 -0.287 0.000 2.465 143 L HA -0.133 4.207 4.340 -0.001 0.000 0.224 143 L C 2.346 179.268 176.870 0.087 0.000 1.145 143 L CA 0.396 55.167 54.840 -0.116 0.000 0.834 143 L CB -0.456 41.346 42.059 -0.429 0.000 0.944 143 L HN 0.332 nan 8.230 nan 0.000 0.451 144 Q N 0.564 120.366 119.800 0.003 0.000 2.378 144 Q HA -0.016 4.323 4.340 -0.001 0.000 0.205 144 Q C 0.398 176.435 176.000 0.061 0.000 0.954 144 Q CA 0.535 56.370 55.803 0.053 0.000 0.901 144 Q CB -0.014 28.726 28.738 0.004 0.000 0.981 144 Q HN 0.451 nan 8.270 nan 0.000 0.483 145 K N 1.625 122.049 120.400 0.040 0.000 2.451 145 K HA -0.006 4.314 4.320 -0.001 0.000 0.280 145 K C -1.693 174.966 176.600 0.099 0.000 1.020 145 K CA -1.152 55.164 56.287 0.049 0.000 1.008 145 K CB 0.518 33.033 32.500 0.026 0.000 0.917 145 K HN -0.157 nan 8.250 nan 0.000 0.478 146 P HA -0.278 nan 4.420 nan 0.000 0.216 146 P C 1.199 178.563 177.300 0.107 0.000 1.154 146 P CA 1.282 64.430 63.100 0.079 0.000 0.865 146 P CB 0.196 31.927 31.700 0.051 0.000 0.789 147 Q N -0.916 118.958 119.800 0.123 0.000 2.020 147 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 147 Q C 1.785 177.967 176.000 0.303 0.000 0.982 147 Q CA 1.458 57.363 55.803 0.170 0.000 0.838 147 Q CB -0.461 28.374 28.738 0.161 0.000 0.899 147 Q HN 0.117 nan 8.270 nan 0.000 0.423 148 L N 0.461 121.875 121.223 0.318 0.000 2.179 148 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 148 L C 2.320 179.562 176.870 0.621 0.000 1.096 148 L CA 1.398 56.519 54.840 0.468 0.000 0.779 148 L CB -0.783 41.433 42.059 0.262 0.000 0.922 148 L HN 0.258 nan 8.230 nan 0.000 0.443 149 Q N 0.033 120.091 119.800 0.431 0.000 2.181 149 Q HA -0.264 4.075 4.340 -0.001 0.000 0.205 149 Q C 2.068 178.152 176.000 0.140 0.000 0.980 149 Q CA 1.621 57.657 55.803 0.389 0.000 0.862 149 Q CB -0.041 28.833 28.738 0.226 0.000 0.905 149 Q HN 0.397 nan 8.270 nan 0.000 0.429 150 E N -0.918 119.352 120.200 0.118 0.000 2.265 150 E HA -0.135 4.215 4.350 -0.001 0.000 0.196 150 E C 0.828 177.351 176.600 -0.129 0.000 0.996 150 E CA 0.894 57.257 56.400 -0.061 0.000 0.832 150 E CB -0.218 29.410 29.700 -0.121 0.000 0.756 150 E HN 0.491 nan 8.360 nan 0.000 0.491 151 F N 0.044 120.021 119.950 0.045 0.000 2.699 151 F HA -0.062 4.464 4.527 -0.001 0.000 0.298 151 F C 2.364 178.090 175.800 -0.123 0.000 1.154 151 F CA 0.852 58.917 58.000 0.108 0.000 1.457 151 F CB -0.171 39.009 39.000 0.300 0.000 1.106 151 F HN 0.080 nan 8.300 nan 0.000 0.585 152 S N 0.667 116.008 115.700 -0.599 0.000 2.399 152 S HA -0.193 4.277 4.470 -0.001 0.000 0.231 152 S C 1.615 176.078 174.600 -0.228 0.000 1.022 152 S CA 0.755 58.432 58.200 -0.872 0.000 0.983 152 S CB -0.432 61.943 63.200 -1.375 0.000 0.803 152 S HN 0.409 nan 8.310 nan 0.000 0.480 153 R N 0.884 121.302 120.500 -0.137 0.000 2.568 153 R HA 0.299 4.639 4.340 -0.001 0.000 0.288 153 R C 0.202 176.524 176.300 0.038 0.000 1.077 153 R CA -0.193 55.873 56.100 -0.057 0.000 1.102 153 R CB -0.170 30.056 30.300 -0.123 0.000 1.278 153 R HN 0.493 nan 8.270 nan 0.000 0.560 154 H N 0.646 119.784 119.070 0.113 0.000 2.652 154 H HA 0.023 4.578 4.556 -0.001 0.000 0.349 154 H C 0.926 176.253 175.328 -0.002 0.000 1.099 154 H CA 0.317 56.372 56.048 0.011 0.000 1.417 154 H CB 1.345 31.101 29.762 -0.010 0.000 1.457 154 H HN 0.191 nan 8.280 nan 0.000 0.568 155 S N 4.601 120.176 115.700 -0.207 0.000 2.447 155 S HA -0.093 4.377 4.470 -0.001 0.000 0.233 155 S C 2.166 176.728 174.600 -0.064 0.000 1.006 155 S CA 0.068 58.199 58.200 -0.116 0.000 0.957 155 S CB 0.088 63.162 63.200 -0.211 0.000 0.773 155 S HN 0.540 nan 8.310 nan 0.000 0.507 156 L N 0.175 121.364 121.223 -0.058 0.000 2.191 156 L HA 0.011 4.351 4.340 -0.001 0.000 0.212 156 L C 2.139 178.802 176.870 -0.345 0.000 1.103 156 L CA 1.443 56.010 54.840 -0.456 0.000 0.769 156 L CB -1.350 40.070 42.059 -1.064 0.000 0.908 156 L HN 0.277 nan 8.230 nan 0.000 0.438 157 F N 0.802 120.771 119.950 0.031 0.000 2.134 157 F HA -0.180 4.347 4.527 -0.001 0.000 0.299 157 F C 2.431 178.267 175.800 0.062 0.000 1.097 157 F CA 1.064 59.144 58.000 0.134 0.000 1.264 157 F CB -0.470 38.606 39.000 0.128 0.000 1.001 157 F HN 0.196 nan 8.300 nan 0.000 0.479 158 E N -0.814 119.496 120.200 0.184 0.000 2.489 158 E HA 0.005 4.355 4.350 -0.001 0.000 0.193 158 E C 0.619 177.235 176.600 0.027 0.000 1.057 158 E CA -0.044 56.406 56.400 0.083 0.000 0.866 158 E CB 0.065 29.789 29.700 0.040 0.000 0.916 158 E HN 0.028 nan 8.360 nan 0.000 0.500 159 S N 2.503 118.199 115.700 -0.006 0.000 2.510 159 S HA 0.128 4.597 4.470 -0.001 0.000 0.279 159 S C -2.049 172.542 174.600 -0.015 0.000 1.284 159 S CA -1.590 56.581 58.200 -0.048 0.000 1.059 159 S CB 0.442 63.565 63.200 -0.129 0.000 0.901 159 S HN -0.021 nan 8.310 nan 0.000 0.491 160 P HA 0.421 nan 4.420 nan 0.000 0.277 160 P C -1.172 176.102 177.300 -0.043 0.000 1.240 160 P CA -0.485 62.607 63.100 -0.014 0.000 0.798 160 P CB 1.273 32.964 31.700 -0.014 0.000 0.979 161 S N -0.043 115.639 115.700 -0.029 0.000 2.635 161 S HA 0.171 4.641 4.470 -0.001 0.000 0.327 161 S C 0.530 175.121 174.600 -0.015 0.000 0.917 161 S CA -0.091 58.073 58.200 -0.060 0.000 0.827 161 S CB -0.325 62.775 63.200 -0.166 0.000 1.065 161 S HN 0.459 nan 8.310 nan 0.000 0.474 162 S N 2.297 117.994 115.700 -0.005 0.000 2.561 162 S HA 0.118 4.588 4.470 -0.001 0.000 0.225 162 S C 0.704 175.326 174.600 0.037 0.000 0.977 162 S CA 0.287 58.499 58.200 0.021 0.000 0.926 162 S CB -0.402 62.810 63.200 0.019 0.000 0.769 162 S HN 0.755 nan 8.310 nan 0.000 0.533 163 T N 4.588 119.158 114.554 0.028 0.000 2.751 163 T HA 0.458 4.808 4.350 -0.001 0.000 0.290 163 T C -0.011 174.765 174.700 0.126 0.000 0.919 163 T CA -0.121 62.024 62.100 0.075 0.000 1.136 163 T CB -0.473 68.445 68.868 0.084 0.000 0.875 163 T HN 0.489 nan 8.240 nan 0.000 0.532 164 I N 2.652 123.295 120.570 0.122 0.000 2.533 164 I HA 0.597 4.766 4.170 -0.001 0.000 0.290 164 I C -2.339 173.846 176.117 0.113 0.000 1.056 164 I CA -2.734 58.645 61.300 0.131 0.000 1.057 164 I CB 1.812 39.875 38.000 0.104 0.000 1.240 164 I HN 0.304 nan 8.210 nan 0.000 0.423 165 P HA 0.251 nan 4.420 nan 0.000 0.275 165 P C -1.697 175.742 177.300 0.233 0.000 1.266 165 P CA 0.006 63.190 63.100 0.140 0.000 0.793 165 P CB 0.930 32.685 31.700 0.091 0.000 1.074 166 Y N -0.227 120.132 120.300 0.098 0.000 2.479 166 Y HA 0.535 5.085 4.550 -0.001 0.000 0.338 166 Y C -1.805 174.211 175.900 0.192 0.000 1.055 166 Y CA -1.159 57.033 58.100 0.153 0.000 1.023 166 Y CB 1.615 40.184 38.460 0.182 0.000 1.287 166 Y HN 0.308 nan 8.280 nan 0.000 0.447 167 F N 5.483 125.036 119.950 -0.663 0.000 2.532 167 F HA 0.664 5.191 4.527 -0.000 0.000 0.321 167 F C -1.277 174.183 175.800 -0.566 0.000 1.089 167 F CA -0.425 57.316 58.000 -0.431 0.000 0.926 167 F CB 1.679 40.495 39.000 -0.306 0.000 1.168 167 F HN 0.601 nan 8.300 nan 0.000 0.459 168 E N 4.153 123.896 120.200 -0.762 0.000 2.321 168 E HA 0.213 4.562 4.350 -0.001 0.000 0.281 168 E C -1.874 174.475 176.600 -0.419 0.000 0.910 168 E CA -0.845 55.327 56.400 -0.380 0.000 0.770 168 E CB 1.399 31.123 29.700 0.040 0.000 1.225 168 E HN 0.558 nan 8.360 nan 0.000 0.417 169 D N 2.656 122.959 120.400 -0.162 0.000 2.341 169 D HA 0.229 4.869 4.640 -0.001 0.000 0.245 169 D C -0.551 175.761 176.300 0.019 0.000 1.106 169 D CA 0.034 54.023 54.000 -0.018 0.000 0.905 169 D CB 0.961 41.826 40.800 0.108 0.000 1.202 169 D HN 0.197 nan 8.370 nan 0.000 0.426 170 L N 3.698 124.945 121.223 0.040 0.000 2.317 170 L HA 0.397 4.736 4.340 -0.001 0.000 0.281 170 L C -1.750 175.185 176.870 0.109 0.000 1.024 170 L CA -1.577 53.309 54.840 0.076 0.000 0.810 170 L CB 1.147 43.241 42.059 0.059 0.000 1.240 170 L HN 0.228 nan 8.230 nan 0.000 0.427 171 P HA 0.000 nan 4.420 nan 0.000 0.216 171 P CA 0.000 63.169 63.100 0.114 0.000 0.800 171 P CB 0.000 31.758 31.700 0.096 0.000 0.726