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 2wwl_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.410 175.510 -0.167 0.000 1.280 3 N CA 0.000 52.971 53.050 -0.132 0.000 0.885 3 N CB 0.000 38.436 38.487 -0.085 0.000 1.341 4 Q N 0.171 119.863 119.800 -0.181 0.000 2.572 4 Q HA 0.457 4.797 4.340 -0.000 0.000 0.284 4 Q C -1.401 174.501 176.000 -0.164 0.000 1.091 4 Q CA -0.197 55.580 55.803 -0.044 0.000 0.840 4 Q CB 1.407 30.207 28.738 0.103 0.000 1.433 4 Q HN 0.223 nan 8.270 nan 0.000 0.471 5 Y N -0.374 120.065 120.300 0.231 0.000 2.470 5 Y HA 0.395 4.945 4.550 -0.000 0.000 0.341 5 Y C -1.073 174.940 175.900 0.189 0.000 1.021 5 Y CA -0.905 57.306 58.100 0.184 0.000 1.025 5 Y CB 1.751 40.297 38.460 0.144 0.000 1.266 5 Y HN 0.520 nan 8.280 nan 0.000 0.448 6 Y N 1.265 121.686 120.300 0.202 0.000 2.528 6 Y HA 0.883 5.433 4.550 -0.000 0.000 0.335 6 Y C -0.181 175.725 175.900 0.010 0.000 1.093 6 Y CA -1.170 56.991 58.100 0.100 0.000 1.134 6 Y CB 2.076 40.601 38.460 0.107 0.000 1.253 6 Y HN 0.681 nan 8.280 nan 0.000 0.478 7 G N 1.182 109.299 108.800 -1.139 0.000 2.690 7 G HA2 0.474 4.434 3.960 -0.000 0.000 0.291 7 G HA3 0.474 4.434 3.960 -0.000 0.000 0.291 7 G C -0.647 173.646 174.900 -1.011 0.000 1.403 7 G CA -0.306 44.333 45.100 -0.768 0.000 0.864 7 G HN 0.827 nan 8.290 nan 0.000 0.480 8 T N -2.342 111.943 114.554 -0.448 0.000 4.143 8 T HA 0.647 4.997 4.350 -0.000 0.000 0.317 8 T C 0.984 175.643 174.700 -0.069 0.000 1.184 8 T CA 0.317 62.338 62.100 -0.132 0.000 0.934 8 T CB 0.801 69.711 68.868 0.071 0.000 2.144 8 T HN 2.261 nan 8.240 nan 0.000 0.495 9 G N 0.688 109.579 108.800 0.151 0.000 2.599 9 G HA2 0.197 4.157 3.960 -0.000 0.000 0.235 9 G HA3 0.197 4.157 3.960 -0.000 0.000 0.235 9 G C -0.714 174.301 174.900 0.191 0.000 3.235 9 G CA -0.914 44.301 45.100 0.192 0.000 0.824 9 G HN 0.577 nan 8.290 nan 0.000 0.510 10 R N 1.293 121.924 120.500 0.218 0.000 2.310 10 R HA 0.573 4.913 4.340 -0.000 0.000 0.316 10 R C -0.428 175.740 176.300 -0.218 0.000 1.004 10 R CA -0.717 55.369 56.100 -0.022 0.000 0.900 10 R CB 1.642 31.920 30.300 -0.036 0.000 1.152 10 R HN 0.373 nan 8.270 nan 0.000 0.513 11 R N 2.198 122.652 120.500 -0.077 0.000 2.515 11 R HA 0.123 4.463 4.340 -0.000 0.000 0.291 11 R C -0.567 175.717 176.300 -0.026 0.000 1.046 11 R CA -0.610 55.450 56.100 -0.068 0.000 0.914 11 R CB 1.207 31.506 30.300 -0.001 0.000 1.191 11 R HN 0.587 nan 8.270 nan 0.000 0.435 12 K N 2.786 123.166 120.400 -0.033 0.000 4.489 12 K HA -0.296 4.024 4.320 -0.000 0.000 0.276 12 K C -0.533 176.067 176.600 -0.001 0.000 0.763 12 K CA 1.481 57.760 56.287 -0.014 0.000 0.735 12 K CB -0.792 31.704 32.500 -0.007 0.000 1.902 12 K HN 0.925 nan 8.250 nan 0.000 0.411 13 S N -1.596 114.104 115.700 -0.001 0.000 2.154 13 S HA -0.152 4.318 4.470 -0.000 0.000 0.247 13 S C -0.227 174.383 174.600 0.017 0.000 1.170 13 S CA 1.284 59.489 58.200 0.007 0.000 1.419 13 S CB -0.699 62.505 63.200 0.008 0.000 1.768 13 S HN 0.601 nan 8.310 nan 0.000 0.587 14 S N 1.434 117.148 115.700 0.023 0.000 2.474 14 S HA 0.781 5.251 4.470 -0.000 0.000 0.321 14 S C -0.092 174.531 174.600 0.039 0.000 1.080 14 S CA 0.033 58.255 58.200 0.037 0.000 1.106 14 S CB 1.682 64.913 63.200 0.052 0.000 0.984 14 S HN 0.806 nan 8.310 nan 0.000 0.464 15 A N 2.529 125.375 122.820 0.044 0.000 2.337 15 A HA 0.922 5.242 4.320 -0.000 0.000 0.329 15 A C -0.388 177.230 177.584 0.056 0.000 1.146 15 A CA -0.875 51.194 52.037 0.052 0.000 0.800 15 A CB 1.145 20.175 19.000 0.051 0.000 1.220 15 A HN 1.032 nan 8.150 nan 0.000 0.472 16 A N 2.385 125.241 122.820 0.060 0.000 2.375 16 A HA 0.650 4.970 4.320 -0.000 0.000 0.295 16 A C -0.164 177.428 177.584 0.012 0.000 1.066 16 A CA -0.719 51.333 52.037 0.026 0.000 0.722 16 A CB 0.769 19.773 19.000 0.006 0.000 1.206 16 A HN 0.864 nan 8.150 nan 0.000 0.435 17 R N 0.586 121.076 120.500 -0.016 0.000 2.590 17 R HA 0.474 4.814 4.340 -0.000 0.000 0.274 17 R C -0.918 175.162 176.300 -0.367 0.000 1.061 17 R CA -0.027 55.986 56.100 -0.145 0.000 1.081 17 R CB 0.726 30.945 30.300 -0.135 0.000 0.984 17 R HN 0.380 nan 8.270 nan 0.000 0.448 18 V N 4.192 123.725 119.914 -0.635 0.000 2.653 18 V HA 0.311 4.431 4.120 -0.000 0.000 0.298 18 V C -1.237 174.503 176.094 -0.590 0.000 1.097 18 V CA -0.767 61.238 62.300 -0.491 0.000 0.908 18 V CB 1.265 32.871 31.823 -0.361 0.000 1.024 18 V HN 0.577 nan 8.190 nan 0.000 0.435 19 F N 4.840 124.919 119.950 0.216 0.000 2.460 19 F HA 0.620 5.147 4.527 0.000 0.000 0.341 19 F C 0.001 175.936 175.800 0.226 0.000 1.130 19 F CA -0.885 57.262 58.000 0.245 0.000 0.962 19 F CB 1.616 40.762 39.000 0.244 0.000 1.171 19 F HN 0.202 nan 8.300 nan 0.000 0.436 20 I N 3.664 124.454 120.570 0.367 0.000 2.352 20 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 20 I C 0.009 176.320 176.117 0.322 0.000 1.036 20 I CA -0.743 60.738 61.300 0.302 0.000 1.336 20 I CB 0.930 39.096 38.000 0.278 0.000 1.407 20 I HN 0.566 nan 8.210 nan 0.000 0.497 21 K N 7.741 128.274 120.400 0.222 0.000 2.227 21 K HA 0.396 4.716 4.320 -0.000 0.000 0.280 21 K C -2.453 174.227 176.600 0.134 0.000 1.041 21 K CA -1.533 54.854 56.287 0.167 0.000 0.905 21 K CB 0.911 33.463 32.500 0.087 0.000 1.068 21 K HN 0.262 nan 8.250 nan 0.000 0.470 22 P HA 0.133 nan 4.420 nan 0.000 0.271 22 P C -0.170 177.125 177.300 -0.009 0.000 1.220 22 P CA 0.015 63.111 63.100 -0.007 0.000 0.768 22 P CB 1.271 32.898 31.700 -0.122 0.000 0.848 23 G N 2.140 110.926 108.800 -0.023 0.000 2.360 23 G HA2 0.360 4.320 3.960 -0.000 0.000 0.276 23 G HA3 0.360 4.320 3.960 -0.000 0.000 0.276 23 G C -1.975 172.923 174.900 -0.005 0.000 1.256 23 G CA -0.590 44.507 45.100 -0.006 0.000 0.890 23 G HN 0.694 nan 8.290 nan 0.000 0.486 24 N N -1.330 117.374 118.700 0.007 0.000 3.127 24 N HA 0.513 5.253 4.740 -0.000 0.000 0.239 24 N C 0.410 175.930 175.510 0.017 0.000 1.407 24 N CA 0.365 53.421 53.050 0.010 0.000 0.891 24 N CB 1.300 39.788 38.487 0.001 0.000 1.447 24 N HN 2.417 nan 8.380 nan 0.000 0.507 25 G N -0.126 108.686 108.800 0.020 0.000 2.154 25 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.186 25 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.186 25 G C -0.745 174.172 174.900 0.027 0.000 1.000 25 G CA 0.049 45.161 45.100 0.020 0.000 0.664 25 G HN 0.741 nan 8.290 nan 0.000 0.513 26 K N -0.836 119.585 120.400 0.036 0.000 2.444 26 K HA 0.835 5.155 4.320 -0.000 0.000 0.252 26 K C -0.116 176.510 176.600 0.043 0.000 0.993 26 K CA -0.955 55.359 56.287 0.046 0.000 0.847 26 K CB 2.630 35.171 32.500 0.068 0.000 1.340 26 K HN 0.169 nan 8.250 nan 0.000 0.446 27 I N 1.424 122.018 120.570 0.040 0.000 3.690 27 I HA 0.031 4.201 4.170 -0.000 0.000 0.331 27 I C -0.896 175.233 176.117 0.021 0.000 1.379 27 I CA -0.355 60.964 61.300 0.033 0.000 0.974 27 I CB 1.163 39.182 38.000 0.032 0.000 1.909 27 I HN 0.373 nan 8.210 nan 0.000 0.698 28 V N 0.388 120.311 119.914 0.015 0.000 2.686 28 V HA 0.593 4.713 4.120 -0.000 0.000 0.295 28 V C -0.205 175.819 176.094 -0.117 0.000 1.057 28 V CA -0.327 61.956 62.300 -0.028 0.000 1.012 28 V CB 1.901 33.729 31.823 0.007 0.000 1.006 28 V HN 0.330 nan 8.190 nan 0.000 0.477 29 I N 3.756 124.202 120.570 -0.206 0.000 2.563 29 I HA 0.463 4.633 4.170 -0.000 0.000 0.285 29 I C 0.079 175.855 176.117 -0.567 0.000 1.123 29 I CA -0.127 60.953 61.300 -0.366 0.000 1.059 29 I CB 0.886 38.716 38.000 -0.282 0.000 1.229 29 I HN 0.972 nan 8.210 nan 0.000 0.442 30 N N 5.590 123.929 118.700 -0.601 0.000 2.815 30 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 30 N C -0.149 175.194 175.510 -0.280 0.000 1.114 30 N CA 0.985 53.719 53.050 -0.526 0.000 0.717 30 N CB -0.611 37.395 38.487 -0.801 0.000 1.074 30 N HN 0.842 nan 8.380 nan 0.000 0.555 31 Q N -2.803 116.883 119.800 -0.190 0.000 2.460 31 Q HA -0.180 4.160 4.340 -0.000 0.000 0.248 31 Q C 0.002 175.965 176.000 -0.062 0.000 0.847 31 Q CA 1.840 57.607 55.803 -0.060 0.000 1.214 31 Q CB -1.300 27.433 28.738 -0.007 0.000 1.523 31 Q HN 0.671 nan 8.270 nan 0.000 0.602 32 R N -1.308 119.125 120.500 -0.113 0.000 3.045 32 R HA 0.863 5.203 4.340 -0.000 0.000 0.245 32 R C -0.383 175.882 176.300 -0.058 0.000 1.333 32 R CA -0.583 55.476 56.100 -0.069 0.000 1.036 32 R CB 1.827 32.091 30.300 -0.060 0.000 1.340 32 R HN 0.041 nan 8.270 nan 0.000 0.488 33 S N -0.910 114.791 115.700 0.001 0.000 2.840 33 S HA 0.373 4.843 4.470 -0.000 0.000 0.307 33 S C 1.080 175.735 174.600 0.092 0.000 1.180 33 S CA -0.770 57.447 58.200 0.027 0.000 0.846 33 S CB 0.726 63.950 63.200 0.041 0.000 1.233 33 S HN 0.464 nan 8.310 nan 0.000 0.548 34 L N 1.748 123.060 121.223 0.148 0.000 1.944 34 L HA -0.131 4.209 4.340 -0.000 0.000 0.218 34 L C 2.305 179.373 176.870 0.330 0.000 1.075 34 L CA 1.575 56.596 54.840 0.302 0.000 0.767 34 L CB -0.704 41.508 42.059 0.255 0.000 0.890 34 L HN 0.745 nan 8.230 nan 0.000 0.434 35 E N 0.709 121.019 120.200 0.183 0.000 2.520 35 E HA -0.188 4.162 4.350 -0.000 0.000 0.201 35 E C 1.111 177.776 176.600 0.108 0.000 1.122 35 E CA 0.741 57.221 56.400 0.134 0.000 0.896 35 E CB -0.212 29.536 29.700 0.079 0.000 0.891 35 E HN 0.688 nan 8.360 nan 0.000 0.533 36 Q N -1.430 118.438 119.800 0.113 0.000 2.288 36 Q HA 0.106 4.446 4.340 -0.000 0.000 0.256 36 Q C 0.909 176.973 176.000 0.106 0.000 0.835 36 Q CA 0.109 55.964 55.803 0.086 0.000 0.958 36 Q CB 0.186 28.964 28.738 0.065 0.000 1.125 36 Q HN 0.256 nan 8.270 nan 0.000 0.513 37 Y N -0.071 120.180 120.300 -0.082 0.000 2.539 37 Y HA 0.278 4.828 4.550 0.000 0.000 0.284 37 Y C 0.055 175.804 175.900 -0.252 0.000 1.134 37 Y CA -0.579 57.395 58.100 -0.210 0.000 1.251 37 Y CB 0.506 38.756 38.460 -0.349 0.000 1.260 37 Y HN -0.179 nan 8.280 nan 0.000 0.528 38 F N 0.642 120.540 119.950 -0.086 0.000 2.450 38 F HA 0.347 4.874 4.527 0.000 0.000 0.339 38 F C 1.817 177.555 175.800 -0.104 0.000 1.146 38 F CA 0.463 58.367 58.000 -0.159 0.000 1.267 38 F CB 0.615 39.573 39.000 -0.070 0.000 1.178 38 F HN 0.105 nan 8.300 nan 0.000 0.585 39 G N 0.764 109.643 108.800 0.132 0.000 2.708 39 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.210 39 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.210 39 G C 0.282 175.214 174.900 0.053 0.000 1.141 39 G CA -0.161 44.970 45.100 0.052 0.000 0.788 39 G HN 0.704 nan 8.290 nan 0.000 0.531 40 R N -0.160 120.391 120.500 0.085 0.000 3.201 40 R HA -0.110 4.230 4.340 -0.000 0.000 0.254 40 R C -0.433 175.863 176.300 -0.008 0.000 0.978 40 R CA 0.593 56.715 56.100 0.037 0.000 0.661 40 R CB -1.845 28.471 30.300 0.026 0.000 1.170 40 R HN 0.430 nan 8.270 nan 0.000 0.430 41 E N -0.129 120.045 120.200 -0.044 0.000 2.622 41 E HA 0.159 4.509 4.350 -0.000 0.000 0.255 41 E C 1.088 177.620 176.600 -0.112 0.000 1.313 41 E CA -0.293 56.057 56.400 -0.084 0.000 1.011 41 E CB 0.481 30.106 29.700 -0.126 0.000 1.173 41 E HN 0.107 nan 8.360 nan 0.000 0.601 42 T N 0.405 114.894 114.554 -0.107 0.000 2.983 42 T HA 0.038 4.388 4.350 -0.000 0.000 0.250 42 T C 1.706 176.324 174.700 -0.138 0.000 1.037 42 T CA 0.909 62.951 62.100 -0.096 0.000 1.142 42 T CB -0.102 68.725 68.868 -0.068 0.000 0.876 42 T HN 0.518 nan 8.240 nan 0.000 0.455 43 A N 2.936 125.657 122.820 -0.166 0.000 1.903 43 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 43 A C 2.239 179.650 177.584 -0.287 0.000 1.191 43 A CA 2.462 54.379 52.037 -0.200 0.000 0.638 43 A CB -0.630 18.257 19.000 -0.188 0.000 0.823 43 A HN 0.672 nan 8.150 nan 0.000 0.451 44 R N -1.188 119.029 120.500 -0.471 0.000 2.117 44 R HA -0.108 4.232 4.340 -0.000 0.000 0.243 44 R C 1.756 177.886 176.300 -0.283 0.000 1.143 44 R CA 2.128 57.862 56.100 -0.611 0.000 0.968 44 R CB -0.707 29.019 30.300 -0.956 0.000 0.863 44 R HN 0.429 nan 8.270 nan 0.000 0.444 45 M N 0.795 120.286 119.600 -0.182 0.000 2.156 45 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 45 M C 2.135 178.374 176.300 -0.101 0.000 1.067 45 M CA 1.181 56.417 55.300 -0.105 0.000 1.131 45 M CB -0.092 32.460 32.600 -0.081 0.000 1.368 45 M HN -0.009 nan 8.290 nan 0.000 0.416 46 V N -0.163 119.680 119.914 -0.118 0.000 2.343 46 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 46 V C 2.186 178.199 176.094 -0.136 0.000 1.051 46 V CA 1.837 64.072 62.300 -0.110 0.000 1.036 46 V CB -1.111 30.648 31.823 -0.108 0.000 0.654 46 V HN 0.509 nan 8.190 nan 0.000 0.451 47 V N -1.814 118.000 119.914 -0.168 0.000 3.573 47 V HA 0.079 4.199 4.120 -0.000 0.000 0.270 47 V C 2.306 178.307 176.094 -0.154 0.000 1.221 47 V CA 0.712 62.892 62.300 -0.200 0.000 1.163 47 V CB -0.845 30.855 31.823 -0.206 0.000 0.847 47 V HN 0.330 nan 8.190 nan 0.000 0.468 48 R N 1.069 121.507 120.500 -0.104 0.000 2.090 48 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 48 R C 2.213 178.469 176.300 -0.073 0.000 1.110 48 R CA 1.680 57.737 56.100 -0.071 0.000 0.973 48 R CB -0.701 29.571 30.300 -0.047 0.000 0.869 48 R HN 0.709 nan 8.270 nan 0.000 0.440 49 Q N 0.321 120.074 119.800 -0.080 0.000 2.061 49 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 49 Q C -0.764 175.202 176.000 -0.056 0.000 0.984 49 Q CA 1.597 57.364 55.803 -0.060 0.000 0.846 49 Q CB -0.960 27.749 28.738 -0.048 0.000 0.902 49 Q HN 0.312 nan 8.270 nan 0.000 0.421 50 P HA -0.070 nan 4.420 nan 0.000 0.237 50 P C 0.544 177.823 177.300 -0.036 0.000 1.178 50 P CA 0.987 64.051 63.100 -0.060 0.000 0.766 50 P CB 0.078 31.645 31.700 -0.220 0.000 0.876 51 L N -1.461 119.728 121.223 -0.056 0.000 2.513 51 L HA 0.169 4.509 4.340 -0.000 0.000 0.222 51 L C 1.915 178.778 176.870 -0.013 0.000 1.096 51 L CA 0.512 55.332 54.840 -0.032 0.000 0.857 51 L CB -0.348 41.685 42.059 -0.044 0.000 1.026 51 L HN -0.162 nan 8.230 nan 0.000 0.469 52 E N 0.550 120.742 120.200 -0.013 0.000 2.465 52 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 52 E C 1.818 178.420 176.600 0.002 0.000 1.053 52 E CA 0.293 56.689 56.400 -0.006 0.000 0.869 52 E CB -0.005 29.689 29.700 -0.009 0.000 0.977 52 E HN 0.384 nan 8.360 nan 0.000 0.483 53 L N -0.631 120.598 121.223 0.010 0.000 2.049 53 L HA -0.049 4.291 4.340 -0.000 0.000 0.203 53 L C 1.937 178.817 176.870 0.015 0.000 1.074 53 L CA 1.174 56.025 54.840 0.017 0.000 0.749 53 L CB -0.326 41.752 42.059 0.031 0.000 0.907 53 L HN 0.156 nan 8.230 nan 0.000 0.439 54 V N -4.974 114.950 119.914 0.017 0.000 3.647 54 V HA 0.249 4.369 4.120 -0.000 0.000 0.279 54 V C -0.480 175.622 176.094 0.012 0.000 1.314 54 V CA -0.650 61.659 62.300 0.016 0.000 1.125 54 V CB -0.747 31.088 31.823 0.020 0.000 0.907 54 V HN 0.439 nan 8.190 nan 0.000 0.434 55 D N 0.809 121.214 120.400 0.009 0.000 10.684 55 D HA -0.089 4.551 4.640 -0.000 0.000 0.325 55 D C -0.608 175.696 176.300 0.006 0.000 3.125 55 D CA 1.197 55.200 54.000 0.005 0.000 2.753 55 D CB -0.717 40.084 40.800 0.002 0.000 1.213 55 D HN 0.760 nan 8.370 nan 0.000 0.939 56 M N -2.910 116.693 119.600 0.004 0.000 2.682 56 M HA 0.605 5.085 4.480 -0.000 0.000 0.272 56 M C -0.139 176.165 176.300 0.006 0.000 1.232 56 M CA -1.111 54.193 55.300 0.007 0.000 0.849 56 M CB 2.225 34.829 32.600 0.006 0.000 1.695 56 M HN 0.251 nan 8.290 nan 0.000 0.481 57 V N 0.751 120.672 119.914 0.011 0.000 5.830 57 V HA -0.253 3.867 4.120 -0.000 0.000 0.274 57 V C 0.335 176.432 176.094 0.005 0.000 0.632 57 V CA 2.023 64.330 62.300 0.012 0.000 0.594 57 V CB -2.627 29.204 31.823 0.014 0.000 0.249 57 V HN 1.223 nan 8.190 nan 0.000 0.697 58 E N -1.714 118.486 120.200 -0.000 0.000 1.916 58 E HA 0.109 4.459 4.350 -0.000 0.000 0.163 58 E C 0.641 177.230 176.600 -0.019 0.000 0.816 58 E CA 0.159 56.554 56.400 -0.008 0.000 1.258 58 E CB -0.075 29.621 29.700 -0.007 0.000 2.604 58 E HN 0.526 nan 8.360 nan 0.000 0.627 59 K N 0.833 121.221 120.400 -0.019 0.000 2.603 59 K HA 0.316 4.636 4.320 -0.000 0.000 0.216 59 K C -0.175 176.398 176.600 -0.045 0.000 1.562 59 K CA 0.408 56.669 56.287 -0.044 0.000 1.012 59 K CB 1.421 33.901 32.500 -0.032 0.000 1.280 59 K HN 0.220 nan 8.250 nan 0.000 0.620 60 L N -1.756 119.465 121.223 -0.004 0.000 2.582 60 L HA 0.623 4.963 4.340 -0.000 0.000 0.257 60 L C -1.924 174.971 176.870 0.042 0.000 0.974 60 L CA -1.186 53.670 54.840 0.027 0.000 0.851 60 L CB 1.959 44.061 42.059 0.072 0.000 1.424 60 L HN -0.256 nan 8.230 nan 0.000 0.412 61 D N 2.291 122.731 120.400 0.067 0.000 2.163 61 D HA 0.582 5.222 4.640 -0.000 0.000 0.248 61 D C -0.707 175.657 176.300 0.106 0.000 1.035 61 D CA -0.170 53.878 54.000 0.080 0.000 0.872 61 D CB 3.007 43.864 40.800 0.095 0.000 1.183 61 D HN 0.455 nan 8.370 nan 0.000 0.445 62 L N 2.598 123.878 121.223 0.095 0.000 2.257 62 L HA 0.328 4.668 4.340 -0.000 0.000 0.290 62 L C -0.883 176.067 176.870 0.133 0.000 1.044 62 L CA -0.689 54.201 54.840 0.083 0.000 0.810 62 L CB 0.437 42.520 42.059 0.040 0.000 1.193 62 L HN 0.327 nan 8.230 nan 0.000 0.425 63 Y N 5.169 125.492 120.300 0.038 0.000 2.332 63 Y HA 0.655 5.205 4.550 0.000 0.000 0.325 63 Y C -1.122 174.798 175.900 0.033 0.000 1.054 63 Y CA -0.685 57.444 58.100 0.048 0.000 1.119 63 Y CB 1.192 39.713 38.460 0.103 0.000 1.168 63 Y HN 0.390 nan 8.280 nan 0.000 0.439 64 I N 4.814 125.054 120.570 -0.550 0.000 2.686 64 I HA 0.526 4.696 4.170 -0.000 0.000 0.295 64 I C -0.927 174.907 176.117 -0.471 0.000 1.114 64 I CA -0.925 60.156 61.300 -0.365 0.000 1.038 64 I CB 2.776 40.644 38.000 -0.221 0.000 1.238 64 I HN 0.663 nan 8.210 nan 0.000 0.420 65 T N 1.886 116.282 114.554 -0.263 0.000 3.198 65 T HA 0.440 4.790 4.350 -0.000 0.000 0.352 65 T C -0.793 173.854 174.700 -0.088 0.000 1.197 65 T CA -0.571 61.423 62.100 -0.177 0.000 1.427 65 T CB 0.721 69.596 68.868 0.011 0.000 0.983 65 T HN 0.317 nan 8.240 nan 0.000 0.560 66 V N 3.112 122.967 119.914 -0.098 0.000 2.612 66 V HA 0.907 5.027 4.120 -0.000 0.000 0.301 66 V C -0.705 175.418 176.094 0.049 0.000 1.046 66 V CA -0.491 61.807 62.300 -0.002 0.000 0.946 66 V CB 1.411 33.257 31.823 0.037 0.000 1.003 66 V HN 1.068 nan 8.190 nan 0.000 0.459 67 K N 4.315 124.754 120.400 0.064 0.000 2.575 67 K HA 0.758 5.078 4.320 -0.000 0.000 0.279 67 K C -0.314 176.320 176.600 0.056 0.000 0.969 67 K CA -0.159 56.172 56.287 0.072 0.000 0.868 67 K CB 1.684 34.220 32.500 0.061 0.000 1.457 67 K HN 1.882 nan 8.250 nan 0.000 0.426 68 G N 0.139 108.968 108.800 0.047 0.000 2.785 68 G HA2 0.266 4.226 3.960 -0.000 0.000 0.685 68 G HA3 0.266 4.226 3.960 -0.000 0.000 0.685 68 G C 0.468 175.387 174.900 0.033 0.000 1.480 68 G CA 0.010 45.130 45.100 0.034 0.000 0.915 68 G HN 1.925 nan 8.290 nan 0.000 0.576 69 G N -0.410 108.404 108.800 0.022 0.000 2.645 69 G HA2 0.436 4.396 3.960 -0.000 0.000 0.239 69 G HA3 0.436 4.396 3.960 -0.000 0.000 0.239 69 G C 1.346 176.256 174.900 0.015 0.000 1.331 69 G CA 0.865 45.977 45.100 0.019 0.000 0.890 69 G HN 2.594 nan 8.290 nan 0.000 0.572 70 G N -1.646 107.166 108.800 0.020 0.000 2.553 70 G HA2 0.572 4.532 3.960 -0.000 0.000 0.278 70 G HA3 0.572 4.532 3.960 -0.000 0.000 0.278 70 G C 1.069 175.986 174.900 0.029 0.000 1.349 70 G CA 0.302 45.412 45.100 0.017 0.000 1.037 70 G HN 0.873 nan 8.290 nan 0.000 0.508 71 I N -0.946 119.646 120.570 0.038 0.000 2.685 71 I HA 0.048 4.218 4.170 -0.000 0.000 0.251 71 I C 2.842 179.043 176.117 0.140 0.000 1.102 71 I CA 0.910 62.262 61.300 0.085 0.000 1.442 71 I CB -0.402 37.631 38.000 0.055 0.000 1.194 71 I HN 0.337 nan 8.210 nan 0.000 0.448 72 S N 0.884 116.612 115.700 0.046 0.000 2.402 72 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 72 S C 2.180 176.801 174.600 0.034 0.000 1.021 72 S CA 1.292 59.491 58.200 -0.001 0.000 0.974 72 S CB -0.816 62.369 63.200 -0.025 0.000 0.800 72 S HN 0.607 nan 8.310 nan 0.000 0.484 73 G N 1.111 109.941 108.800 0.051 0.000 2.418 73 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 73 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 73 G C 1.291 176.242 174.900 0.084 0.000 1.158 73 G CA 0.644 45.775 45.100 0.052 0.000 0.771 73 G HN 0.455 nan 8.290 nan 0.000 0.545 74 Q N 0.210 120.087 119.800 0.128 0.000 1.985 74 Q HA -0.140 4.200 4.340 -0.000 0.000 0.207 74 Q C 3.044 179.207 176.000 0.271 0.000 0.996 74 Q CA 1.691 57.613 55.803 0.199 0.000 0.851 74 Q CB -0.395 28.467 28.738 0.207 0.000 0.921 74 Q HN 0.455 nan 8.270 nan 0.000 0.418 75 A N 0.747 123.783 122.820 0.361 0.000 1.986 75 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 75 A C 2.224 179.845 177.584 0.062 0.000 1.171 75 A CA 1.726 53.885 52.037 0.203 0.000 0.640 75 A CB -1.265 17.618 19.000 -0.196 0.000 0.811 75 A HN 0.549 nan 8.150 nan 0.000 0.451 76 G N -0.481 108.350 108.800 0.051 0.000 2.440 76 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.218 76 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.218 76 G C 1.710 176.662 174.900 0.087 0.000 1.154 76 G CA 1.416 46.547 45.100 0.051 0.000 0.767 76 G HN 0.858 nan 8.290 nan 0.000 0.552 77 A N 0.520 123.399 122.820 0.098 0.000 2.015 77 A HA 0.138 4.458 4.320 -0.000 0.000 0.219 77 A C 2.365 180.006 177.584 0.094 0.000 1.163 77 A CA 1.011 53.113 52.037 0.108 0.000 0.646 77 A CB -0.255 18.800 19.000 0.092 0.000 0.806 77 A HN 0.405 nan 8.150 nan 0.000 0.448 78 I N -0.565 120.053 120.570 0.080 0.000 2.226 78 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 78 I C 2.593 178.717 176.117 0.012 0.000 1.100 78 I CA 1.448 62.773 61.300 0.042 0.000 1.374 78 I CB -0.496 37.543 38.000 0.064 0.000 1.057 78 I HN 0.327 nan 8.210 nan 0.000 0.413 79 R N -0.156 120.349 120.500 0.008 0.000 2.152 79 R HA -0.204 4.136 4.340 -0.000 0.000 0.232 79 R C 1.724 178.074 176.300 0.084 0.000 1.117 79 R CA 1.266 57.361 56.100 -0.007 0.000 0.981 79 R CB -0.542 29.719 30.300 -0.065 0.000 0.870 79 R HN 0.404 nan 8.270 nan 0.000 0.451 80 H N -0.589 118.497 119.070 0.027 0.000 2.517 80 H HA 0.195 4.751 4.556 0.000 0.000 0.282 80 H C 1.302 176.617 175.328 -0.022 0.000 1.023 80 H CA 0.274 56.342 56.048 0.032 0.000 1.169 80 H CB 0.463 30.251 29.762 0.043 0.000 1.454 80 H HN 0.247 nan 8.280 nan 0.000 0.556 81 G N -0.683 108.073 108.800 -0.074 0.000 2.728 81 G HA2 0.059 4.019 3.960 -0.000 0.000 0.203 81 G HA3 0.059 4.019 3.960 -0.000 0.000 0.203 81 G C 1.059 175.849 174.900 -0.184 0.000 1.073 81 G CA 0.000 45.006 45.100 -0.157 0.000 0.778 81 G HN 0.288 nan 8.290 nan 0.000 0.553 82 I N 2.226 122.727 120.570 -0.115 0.000 3.708 82 I HA 0.022 4.192 4.170 -0.000 0.000 0.302 82 I C 2.839 178.908 176.117 -0.081 0.000 1.255 82 I CA 1.554 62.801 61.300 -0.088 0.000 1.362 82 I CB -0.292 37.678 38.000 -0.051 0.000 1.100 82 I HN 0.244 nan 8.210 nan 0.000 0.434 83 T N -0.995 113.512 114.554 -0.079 0.000 2.867 83 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 83 T C 1.896 176.530 174.700 -0.110 0.000 1.057 83 T CA 0.739 62.800 62.100 -0.065 0.000 1.136 83 T CB -0.109 68.744 68.868 -0.026 0.000 0.874 83 T HN 0.123 nan 8.240 nan 0.000 0.466 84 R N 1.256 121.654 120.500 -0.171 0.000 2.200 84 R HA 0.376 4.716 4.340 -0.000 0.000 0.208 84 R C 2.005 178.181 176.300 -0.207 0.000 1.033 84 R CA 0.899 56.878 56.100 -0.201 0.000 1.000 84 R CB -0.388 29.751 30.300 -0.268 0.000 0.906 84 R HN 0.550 nan 8.270 nan 0.000 0.462 85 A N 0.421 123.119 122.820 -0.203 0.000 2.500 85 A HA 0.326 4.646 4.320 -0.000 0.000 0.267 85 A C 0.590 178.053 177.584 -0.201 0.000 1.290 85 A CA -0.128 51.777 52.037 -0.220 0.000 0.928 85 A CB 0.266 19.164 19.000 -0.170 0.000 1.066 85 A HN 0.115 nan 8.150 nan 0.000 0.516 86 L N 0.177 121.312 121.223 -0.148 0.000 2.613 86 L HA 0.345 4.685 4.340 -0.000 0.000 0.275 86 L C 0.368 177.190 176.870 -0.079 0.000 1.453 86 L CA 0.096 54.896 54.840 -0.067 0.000 0.725 86 L CB 0.362 42.411 42.059 -0.016 0.000 1.013 86 L HN 0.683 nan 8.230 nan 0.000 0.520 87 M N -2.434 117.088 119.600 -0.130 0.000 2.096 87 M HA 0.156 4.636 4.480 -0.000 0.000 0.422 87 M C 0.487 176.709 176.300 -0.130 0.000 0.886 87 M CA 0.054 55.298 55.300 -0.093 0.000 1.103 87 M CB 0.285 32.838 32.600 -0.079 0.000 2.239 87 M HN 0.170 nan 8.290 nan 0.000 0.758 88 E N 0.347 120.376 120.200 -0.286 0.000 2.437 88 E HA 0.151 4.501 4.350 -0.000 0.000 0.189 88 E C 0.200 176.559 176.600 -0.402 0.000 1.054 88 E CA 0.145 56.329 56.400 -0.360 0.000 0.874 88 E CB -0.065 29.342 29.700 -0.487 0.000 1.011 88 E HN 0.783 nan 8.360 nan 0.000 0.474 89 Y N -0.717 119.558 120.300 -0.042 0.000 2.498 89 Y HA 0.327 4.877 4.550 -0.000 0.000 0.278 89 Y C 0.458 176.338 175.900 -0.034 0.000 1.148 89 Y CA -0.791 57.272 58.100 -0.061 0.000 1.126 89 Y CB 1.275 39.668 38.460 -0.110 0.000 1.320 89 Y HN -0.009 nan 8.280 nan 0.000 0.538 90 D N -0.325 120.125 120.400 0.083 0.000 2.683 90 D HA 0.095 4.735 4.640 -0.000 0.000 0.246 90 D C -0.416 175.896 176.300 0.020 0.000 1.238 90 D CA -0.056 53.973 54.000 0.048 0.000 0.759 90 D CB 1.919 42.749 40.800 0.049 0.000 1.349 90 D HN -0.034 nan 8.370 nan 0.000 0.426 91 E N 0.231 120.439 120.200 0.013 0.000 2.478 91 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 91 E C 1.373 177.977 176.600 0.007 0.000 1.045 91 E CA 0.224 56.627 56.400 0.005 0.000 0.868 91 E CB 0.376 30.079 29.700 0.005 0.000 0.885 91 E HN 0.255 nan 8.360 nan 0.000 0.505 92 S N 0.607 116.314 115.700 0.012 0.000 2.406 92 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 92 S C 1.969 176.576 174.600 0.012 0.000 1.020 92 S CA 0.386 58.593 58.200 0.012 0.000 0.965 92 S CB -0.008 63.201 63.200 0.014 0.000 0.798 92 S HN 0.162 nan 8.310 nan 0.000 0.488 93 L N 0.977 122.209 121.223 0.015 0.000 1.994 93 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 93 L C 2.854 179.728 176.870 0.007 0.000 1.071 93 L CA 1.768 56.616 54.840 0.014 0.000 0.745 93 L CB -0.664 41.406 42.059 0.018 0.000 0.892 93 L HN 0.294 nan 8.230 nan 0.000 0.431 94 R N 0.103 120.602 120.500 -0.002 0.000 2.112 94 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 94 R C 2.472 178.771 176.300 -0.003 0.000 1.137 94 R CA 2.263 58.357 56.100 -0.009 0.000 0.944 94 R CB -0.261 30.029 30.300 -0.016 0.000 0.857 94 R HN 0.265 nan 8.270 nan 0.000 0.435 95 S N 0.735 116.435 115.700 0.000 0.000 2.370 95 S HA -0.108 4.362 4.470 -0.000 0.000 0.226 95 S C 1.077 175.680 174.600 0.005 0.000 1.033 95 S CA 1.302 59.502 58.200 0.001 0.000 1.011 95 S CB -0.134 63.067 63.200 0.002 0.000 0.852 95 S HN 0.388 nan 8.310 nan 0.000 0.457 96 E N 0.547 120.754 120.200 0.011 0.000 2.365 96 E HA 0.207 4.557 4.350 -0.000 0.000 0.188 96 E C 0.844 177.463 176.600 0.033 0.000 1.102 96 E CA 0.146 56.557 56.400 0.019 0.000 0.927 96 E CB -0.067 29.645 29.700 0.021 0.000 1.073 96 E HN 0.476 nan 8.360 nan 0.000 0.467 97 L N -1.270 119.972 121.223 0.031 0.000 2.953 97 L HA 0.223 4.563 4.340 -0.000 0.000 0.258 97 L C 2.230 179.116 176.870 0.028 0.000 1.100 97 L CA -0.063 54.809 54.840 0.055 0.000 0.971 97 L CB 0.370 42.453 42.059 0.040 0.000 1.474 97 L HN -0.047 nan 8.230 nan 0.000 0.540 98 R N 0.907 121.408 120.500 0.000 0.000 2.112 98 R HA 0.003 4.343 4.340 -0.000 0.000 0.216 98 R C 1.704 177.981 176.300 -0.038 0.000 1.080 98 R CA 0.834 56.920 56.100 -0.023 0.000 0.996 98 R CB 0.285 30.575 30.300 -0.017 0.000 0.902 98 R HN 0.112 nan 8.270 nan 0.000 0.449 99 K N -0.069 120.320 120.400 -0.019 0.000 2.439 99 K HA 0.064 4.384 4.320 -0.000 0.000 0.197 99 K C 1.605 178.186 176.600 -0.031 0.000 1.041 99 K CA 0.775 57.047 56.287 -0.025 0.000 0.970 99 K CB 0.289 32.784 32.500 -0.008 0.000 0.773 99 K HN 0.162 nan 8.250 nan 0.000 0.479 100 A N 0.614 123.427 122.820 -0.012 0.000 2.016 100 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 100 A C 1.705 179.128 177.584 -0.268 0.000 1.162 100 A CA 1.010 53.058 52.037 0.018 0.000 0.662 100 A CB -0.495 18.637 19.000 0.220 0.000 0.812 100 A HN 0.370 nan 8.150 nan 0.000 0.450 101 G N -2.140 106.493 108.800 -0.279 0.000 2.155 101 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 101 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 101 G C 0.234 174.759 174.900 -0.624 0.000 0.983 101 G CA 0.571 45.410 45.100 -0.435 0.000 0.676 101 G HN 0.607 nan 8.290 nan 0.000 0.528 102 F N -0.631 119.334 119.950 0.026 0.000 2.772 102 F HA 0.510 5.037 4.527 -0.000 0.000 0.302 102 F C 1.576 177.396 175.800 0.032 0.000 1.136 102 F CA 0.178 58.206 58.000 0.046 0.000 1.322 102 F CB 1.051 40.069 39.000 0.030 0.000 0.967 102 F HN 0.112 nan 8.300 nan 0.000 0.513 103 V N -0.782 119.185 119.914 0.087 0.000 3.621 103 V HA 0.126 4.246 4.120 -0.000 0.000 0.263 103 V C 0.969 177.113 176.094 0.083 0.000 1.272 103 V CA 0.669 62.979 62.300 0.016 0.000 1.080 103 V CB 0.078 31.888 31.823 -0.022 0.000 0.816 103 V HN 0.199 nan 8.190 nan 0.000 0.451 104 T N 3.398 118.006 114.554 0.089 0.000 2.888 104 T HA 0.190 4.540 4.350 -0.000 0.000 0.301 104 T C 0.121 174.932 174.700 0.185 0.000 1.001 104 T CA 0.055 62.208 62.100 0.088 0.000 1.147 104 T CB 0.570 69.432 68.868 -0.010 0.000 0.931 104 T HN 0.226 nan 8.240 nan 0.000 0.541 105 R N 2.185 122.781 120.500 0.160 0.000 2.582 105 R HA 0.092 4.432 4.340 -0.000 0.000 0.271 105 R C -0.175 176.080 176.300 -0.075 0.000 1.078 105 R CA -0.633 55.404 56.100 -0.104 0.000 1.127 105 R CB 0.448 30.653 30.300 -0.159 0.000 1.038 105 R HN 0.636 nan 8.270 nan 0.000 0.500 106 D N 1.688 122.018 120.400 -0.117 0.000 2.434 106 D HA 0.042 4.682 4.640 -0.000 0.000 0.252 106 D C 0.306 176.578 176.300 -0.046 0.000 1.185 106 D CA 0.511 54.480 54.000 -0.052 0.000 0.886 106 D CB 0.881 41.658 40.800 -0.038 0.000 1.148 106 D HN 0.506 nan 8.370 nan 0.000 0.483 107 A N 5.054 127.855 122.820 -0.031 0.000 2.251 107 A HA 0.091 4.411 4.320 -0.000 0.000 0.209 107 A C 0.811 178.383 177.584 -0.020 0.000 1.187 107 A CA 0.184 52.206 52.037 -0.026 0.000 0.823 107 A CB 0.127 19.113 19.000 -0.025 0.000 0.846 107 A HN 0.510 nan 8.150 nan 0.000 0.486 108 R N -0.147 120.342 120.500 -0.018 0.000 2.460 108 R HA 0.573 4.913 4.340 -0.000 0.000 0.303 108 R C -0.771 175.520 176.300 -0.014 0.000 0.968 108 R CA -0.501 55.592 56.100 -0.013 0.000 0.889 108 R CB 1.195 31.490 30.300 -0.008 0.000 1.123 108 R HN 0.307 nan 8.270 nan 0.000 0.455 109 Q N 1.315 121.109 119.800 -0.011 0.000 2.353 109 Q HA 0.190 4.530 4.340 -0.000 0.000 0.275 109 Q C -1.361 174.636 176.000 -0.006 0.000 1.029 109 Q CA -0.678 55.119 55.803 -0.010 0.000 0.848 109 Q CB 1.995 30.725 28.738 -0.013 0.000 1.390 109 Q HN 0.375 nan 8.270 nan 0.000 0.401 110 V N 3.591 123.502 119.914 -0.004 0.000 2.678 110 V HA -0.043 4.077 4.120 -0.000 0.000 0.304 110 V C 0.213 176.307 176.094 -0.001 0.000 1.086 110 V CA 0.883 63.182 62.300 -0.002 0.000 1.246 110 V CB -0.069 31.754 31.823 -0.001 0.000 0.861 110 V HN 0.728 nan 8.190 nan 0.000 0.491 111 E N 3.932 124.132 120.200 -0.000 0.000 2.202 111 E HA 0.431 4.781 4.350 -0.000 0.000 0.272 111 E C 0.003 176.604 176.600 0.001 0.000 0.951 111 E CA -0.972 55.428 56.400 0.000 0.000 0.813 111 E CB 1.426 31.127 29.700 0.000 0.000 1.151 111 E HN 0.737 nan 8.360 nan 0.000 0.398 112 R N 1.758 122.259 120.500 0.002 0.000 2.623 112 R HA 0.147 4.487 4.340 -0.000 0.000 0.271 112 R C -0.261 176.041 176.300 0.003 0.000 1.043 112 R CA -0.128 55.973 56.100 0.002 0.000 1.083 112 R CB 0.451 30.752 30.300 0.002 0.000 0.974 112 R HN 0.231 nan 8.270 nan 0.000 0.436 113 K N 2.145 122.548 120.400 0.004 0.000 2.414 113 K HA 0.065 4.385 4.320 -0.000 0.000 0.272 113 K C -0.230 176.373 176.600 0.005 0.000 0.993 113 K CA 0.310 56.600 56.287 0.005 0.000 0.964 113 K CB 0.595 33.098 32.500 0.005 0.000 0.925 113 K HN 0.507 nan 8.250 nan 0.000 0.487 114 K N 0.781 121.185 120.400 0.006 0.000 2.395 114 K HA 0.240 4.560 4.320 -0.000 0.000 0.247 114 K C -0.704 175.900 176.600 0.006 0.000 0.973 114 K CA -0.994 55.296 56.287 0.005 0.000 0.828 114 K CB 1.962 34.465 32.500 0.006 0.000 1.272 114 K HN 0.405 nan 8.250 nan 0.000 0.439 115 V N -0.545 119.372 119.914 0.005 0.000 2.694 115 V HA 0.245 4.365 4.120 -0.000 0.000 0.306 115 V C 1.001 177.099 176.094 0.007 0.000 1.054 115 V CA 0.969 63.272 62.300 0.005 0.000 1.161 115 V CB -0.150 31.675 31.823 0.003 0.000 0.916 115 V HN 1.085 nan 8.190 nan 0.000 0.490 116 G N 3.065 111.870 108.800 0.008 0.000 2.199 116 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 116 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 116 G C -0.079 174.832 174.900 0.018 0.000 0.982 116 G CA 0.245 45.352 45.100 0.012 0.000 0.632 116 G HN 0.988 nan 8.290 nan 0.000 0.529 117 L N -0.284 120.948 121.223 0.015 0.000 2.309 117 L HA 0.692 5.032 4.340 -0.000 0.000 0.282 117 L C 1.364 178.243 176.870 0.015 0.000 1.036 117 L CA -0.973 53.877 54.840 0.017 0.000 0.806 117 L CB 1.578 43.645 42.059 0.014 0.000 1.220 117 L HN 0.104 nan 8.230 nan 0.000 0.429 118 R N 2.059 122.569 120.500 0.017 0.000 2.189 118 R HA 0.181 4.521 4.340 -0.000 0.000 0.203 118 R C 0.330 176.636 176.300 0.010 0.000 1.012 118 R CA 1.193 57.301 56.100 0.014 0.000 1.015 118 R CB 0.346 30.656 30.300 0.017 0.000 0.938 118 R HN 0.620 nan 8.270 nan 0.000 0.472 119 K N -2.287 118.119 120.400 0.010 0.000 1.850 119 K HA 0.522 4.842 4.320 -0.000 0.000 0.251 119 K C 0.383 176.987 176.600 0.007 0.000 0.971 119 K CA -0.154 56.137 56.287 0.007 0.000 0.853 119 K CB 0.624 33.127 32.500 0.005 0.000 1.870 119 K HN -0.112 nan 8.250 nan 0.000 0.704 120 A N 0.566 123.389 122.820 0.005 0.000 2.167 120 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 120 A C 1.047 178.635 177.584 0.006 0.000 1.151 120 A CA 1.205 53.245 52.037 0.005 0.000 0.735 120 A CB -0.198 18.804 19.000 0.003 0.000 0.802 120 A HN 0.441 nan 8.150 nan 0.000 0.467 121 R N -0.784 119.721 120.500 0.008 0.000 2.410 121 R HA 0.071 4.411 4.340 -0.000 0.000 0.288 121 R C -0.869 175.438 176.300 0.012 0.000 1.023 121 R CA -0.164 55.942 56.100 0.010 0.000 1.161 121 R CB 0.180 30.485 30.300 0.008 0.000 1.390 121 R HN 0.299 nan 8.270 nan 0.000 0.703 122 R N 1.524 122.032 120.500 0.014 0.000 2.388 122 R HA 0.330 4.670 4.340 -0.000 0.000 0.314 122 R C -1.271 175.044 176.300 0.025 0.000 0.959 122 R CA -0.712 55.397 56.100 0.016 0.000 0.851 122 R CB 1.207 31.514 30.300 0.011 0.000 1.168 122 R HN -0.028 nan 8.270 nan 0.000 0.472 123 R N 4.932 125.455 120.500 0.037 0.000 2.229 123 R HA 0.391 4.731 4.340 -0.000 0.000 0.328 123 R C -2.289 174.057 176.300 0.077 0.000 1.009 123 R CA -1.935 54.199 56.100 0.057 0.000 0.864 123 R CB 0.715 31.057 30.300 0.070 0.000 1.085 123 R HN 0.422 nan 8.270 nan 0.000 0.453 124 P HA -0.081 nan 4.420 nan 0.000 0.261 124 P C -0.772 176.611 177.300 0.138 0.000 1.173 124 P CA 0.364 63.518 63.100 0.090 0.000 0.760 124 P CB 0.415 32.171 31.700 0.093 0.000 0.783 125 Q N 2.133 121.957 119.800 0.041 0.000 2.349 125 Q HA 0.293 4.633 4.340 -0.000 0.000 0.287 125 Q C -0.010 176.001 176.000 0.018 0.000 1.044 125 Q CA 0.536 56.301 55.803 -0.063 0.000 0.918 125 Q CB 0.075 28.757 28.738 -0.093 0.000 1.242 125 Q HN 0.451 nan 8.270 nan 0.000 0.405 126 F N -1.877 118.072 119.950 -0.001 0.000 2.706 126 F HA 0.823 5.350 4.527 -0.000 0.000 0.328 126 F C -0.533 175.267 175.800 -0.001 0.000 1.123 126 F CA -1.308 56.691 58.000 -0.001 0.000 0.978 126 F CB 1.779 40.778 39.000 -0.001 0.000 1.404 126 F HN 0.355 nan 8.300 nan 0.000 0.497 127 S N -0.090 115.718 115.700 0.180 0.000 2.616 127 S HA 0.470 4.940 4.470 -0.000 0.000 0.276 127 S C -0.932 173.786 174.600 0.198 0.000 1.159 127 S CA -0.707 57.573 58.200 0.133 0.000 1.000 127 S CB 0.753 63.962 63.200 0.015 0.000 1.117 127 S HN 0.855 nan 8.310 nan 0.000 0.464 128 K N 2.392 122.942 120.400 0.249 0.000 2.598 128 K HA 0.188 4.508 4.320 -0.000 0.000 0.185 128 K C 0.403 177.071 176.600 0.113 0.000 1.458 128 K CA -0.395 55.980 56.287 0.147 0.000 1.079 128 K CB 0.689 33.253 32.500 0.108 0.000 1.253 128 K HN 0.418 nan 8.250 nan 0.000 0.592 129 R N 0.000 120.590 120.500 0.150 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.159 56.100 0.099 0.000 0.921 129 R CB 0.000 30.373 30.300 0.122 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535