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 1yak_1_D DATA FIRST_RESID 2 DATA SEQUENCE KFSEECRSAA AEWWEGSFVH PFVQGIGDGT LPIDRFKYYV LQDSYYLTHF DATA SEQUENCE AKVQSFGAAY AKDLYTTGRM ASHAQGTYEA EMALHREFAE LLEISEEERK DATA SEQUENCE AFKPSPTAYS YTSHMYRSVL SGNFAEILAA LLPCYWLYYE VGEKLLHCDP DATA SEQUENCE GHPIYQKWIG TYGGDWFRQQ VEEQINRFDE LAENSTEEVR AKMKENFVIS DATA SEQUENCE SYYEYQFWGM AYRKEGWSD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.712 176.600 0.186 0.000 0.988 2 K CA 0.000 56.370 56.287 0.138 0.000 0.838 2 K CB 0.000 32.565 32.500 0.108 0.000 1.064 3 F N 2.198 122.204 119.950 0.093 0.000 2.269 3 F HA -0.240 4.287 4.527 -0.001 0.000 0.301 3 F C 2.205 178.118 175.800 0.189 0.000 1.082 3 F CA 2.236 60.306 58.000 0.116 0.000 1.360 3 F CB 0.394 39.451 39.000 0.095 0.000 1.041 3 F HN 0.649 nan 8.300 nan 0.000 0.512 4 S N -0.543 115.323 115.700 0.277 0.000 2.383 4 S HA -0.178 4.292 4.470 -0.001 0.000 0.227 4 S C 1.830 176.459 174.600 0.049 0.000 1.026 4 S CA 1.105 59.376 58.200 0.119 0.000 0.981 4 S CB -0.512 62.757 63.200 0.115 0.000 0.818 4 S HN 0.406 nan 8.310 nan 0.000 0.472 5 E N 1.499 121.747 120.200 0.081 0.000 2.072 5 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 5 E C 2.101 178.602 176.600 -0.166 0.000 0.985 5 E CA 1.207 57.625 56.400 0.030 0.000 0.801 5 E CB -0.424 29.309 29.700 0.055 0.000 0.750 5 E HN 0.834 nan 8.360 nan 0.000 0.452 6 E N 0.192 120.259 120.200 -0.221 0.000 2.077 6 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 6 E C 2.052 178.376 176.600 -0.459 0.000 0.989 6 E CA 1.262 57.482 56.400 -0.300 0.000 0.800 6 E CB 0.036 29.550 29.700 -0.309 0.000 0.746 6 E HN 0.184 nan 8.360 nan 0.000 0.452 7 C N 0.427 119.301 119.300 -0.710 0.000 2.440 7 C HA -0.013 4.447 4.460 -0.001 0.000 0.278 7 C C 2.659 177.120 174.990 -0.882 0.000 1.295 7 C CA 0.782 59.227 59.018 -0.954 0.000 1.738 7 C CB -1.015 25.783 27.740 -1.570 0.000 1.987 7 C HN 0.444 nan 8.230 nan 0.000 0.492 8 R N 1.894 121.916 120.500 -0.797 0.000 2.081 8 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 8 R C 2.075 178.031 176.300 -0.574 0.000 1.131 8 R CA 2.319 57.923 56.100 -0.827 0.000 0.960 8 R CB -0.866 28.911 30.300 -0.872 0.000 0.856 8 R HN 0.405 nan 8.270 nan 0.000 0.436 9 S N 0.046 115.519 115.700 -0.378 0.000 2.368 9 S HA -0.035 4.434 4.470 -0.001 0.000 0.224 9 S C 1.898 176.388 174.600 -0.183 0.000 1.029 9 S CA 1.062 59.118 58.200 -0.241 0.000 0.988 9 S CB -0.375 62.721 63.200 -0.173 0.000 0.838 9 S HN 0.578 nan 8.310 nan 0.000 0.462 10 A N 0.831 123.545 122.820 -0.177 0.000 2.019 10 A HA 0.231 4.551 4.320 -0.001 0.000 0.219 10 A C 1.934 179.548 177.584 0.050 0.000 1.164 10 A CA 1.474 53.468 52.037 -0.070 0.000 0.644 10 A CB -0.481 18.475 19.000 -0.074 0.000 0.805 10 A HN 0.494 nan 8.150 nan 0.000 0.449 11 A N -1.086 121.768 122.820 0.056 0.000 2.387 11 A HA 0.606 4.925 4.320 -0.001 0.000 0.234 11 A C 1.957 179.644 177.584 0.170 0.000 1.253 11 A CA 0.973 53.205 52.037 0.326 0.000 0.894 11 A CB -0.588 18.719 19.000 0.512 0.000 0.963 11 A HN 0.850 nan 8.150 nan 0.000 0.508 12 A N 0.651 123.423 122.820 -0.080 0.000 1.940 12 A HA -0.292 4.027 4.320 -0.001 0.000 0.221 12 A C 1.903 179.394 177.584 -0.155 0.000 1.190 12 A CA 2.028 54.001 52.037 -0.107 0.000 0.647 12 A CB -0.566 18.353 19.000 -0.136 0.000 0.821 12 A HN 0.649 nan 8.150 nan 0.000 0.457 13 E N -1.294 118.659 120.200 -0.411 0.000 2.097 13 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 13 E C 1.641 177.766 176.600 -0.792 0.000 1.000 13 E CA 1.582 57.523 56.400 -0.765 0.000 0.804 13 E CB -0.161 28.710 29.700 -1.382 0.000 0.740 13 E HN 0.881 nan 8.360 nan 0.000 0.454 14 W N -1.426 119.845 121.300 -0.048 0.000 2.942 14 W HA -0.002 4.658 4.660 -0.001 0.000 0.263 14 W C 1.343 177.891 176.519 0.049 0.000 1.296 14 W CA -0.396 56.911 57.345 -0.063 0.000 1.504 14 W CB -0.632 28.854 29.460 0.042 0.000 1.096 14 W HN 0.257 nan 8.180 nan 0.000 0.639 15 W N 1.225 122.479 121.300 -0.077 0.000 2.488 15 W HA -0.029 4.630 4.660 -0.001 0.000 0.304 15 W C 2.314 178.377 176.519 -0.760 0.000 1.175 15 W CA 1.067 58.225 57.345 -0.310 0.000 1.365 15 W CB -0.824 28.496 29.460 -0.233 0.000 1.131 15 W HN -0.133 nan 8.180 nan 0.000 0.520 16 E N -0.603 119.452 120.200 -0.241 0.000 2.047 16 E HA -0.129 4.221 4.350 -0.001 0.000 0.191 16 E C 2.423 178.912 176.600 -0.185 0.000 0.987 16 E CA 1.312 57.573 56.400 -0.232 0.000 0.799 16 E CB -0.852 28.828 29.700 -0.034 0.000 0.752 16 E HN 0.275 nan 8.360 nan 0.000 0.449 17 G N 0.566 109.290 108.800 -0.127 0.000 2.479 17 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.220 17 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.220 17 G C 1.631 176.696 174.900 0.273 0.000 1.115 17 G CA 0.921 46.053 45.100 0.053 0.000 0.757 17 G HN 0.136 nan 8.290 nan 0.000 0.560 18 S N 0.375 116.124 115.700 0.082 0.000 2.357 18 S HA 0.011 4.480 4.470 -0.001 0.000 0.221 18 S C 1.945 176.467 174.600 -0.129 0.000 1.031 18 S CA 0.710 58.902 58.200 -0.015 0.000 0.982 18 S CB -0.425 62.751 63.200 -0.040 0.000 0.853 18 S HN 0.487 nan 8.310 nan 0.000 0.458 19 F N 1.426 121.367 119.950 -0.016 0.000 2.192 19 F HA -0.108 4.419 4.527 -0.001 0.000 0.301 19 F C 1.889 177.635 175.800 -0.090 0.000 1.079 19 F CA 0.689 58.648 58.000 -0.067 0.000 1.303 19 F CB -0.260 38.736 39.000 -0.007 0.000 1.024 19 F HN 0.173 nan 8.300 nan 0.000 0.494 20 V N -3.468 116.512 119.914 0.110 0.000 3.214 20 V HA 0.199 4.319 4.120 -0.001 0.000 0.330 20 V C 0.384 176.455 176.094 -0.039 0.000 1.403 20 V CA -0.436 61.876 62.300 0.019 0.000 1.143 20 V CB -1.042 30.793 31.823 0.020 0.000 1.098 20 V HN 0.188 nan 8.190 nan 0.000 0.463 21 H N 3.516 122.494 119.070 -0.153 0.000 2.803 21 H HA 0.288 4.844 4.556 -0.001 0.000 0.330 21 H C -1.452 173.687 175.328 -0.315 0.000 1.057 21 H CA -1.330 54.587 56.048 -0.218 0.000 1.458 21 H CB 2.229 31.807 29.762 -0.307 0.000 1.470 21 H HN 0.174 nan 8.280 nan 0.000 0.560 22 P HA -0.245 nan 4.420 nan 0.000 0.217 22 P C 1.591 178.682 177.300 -0.349 0.000 1.151 22 P CA 1.267 64.108 63.100 -0.432 0.000 0.849 22 P CB -0.120 31.121 31.700 -0.764 0.000 0.787 23 F N 1.044 120.812 119.950 -0.304 0.000 2.102 23 F HA -0.154 4.373 4.527 -0.001 0.000 0.298 23 F C 2.151 177.686 175.800 -0.442 0.000 1.105 23 F CA 1.327 59.159 58.000 -0.279 0.000 1.239 23 F CB -0.836 38.059 39.000 -0.176 0.000 0.991 23 F HN -0.321 nan 8.300 nan 0.000 0.474 24 V N 0.468 120.156 119.914 -0.377 0.000 2.427 24 V HA -0.296 3.824 4.120 -0.001 0.000 0.248 24 V C 2.211 178.015 176.094 -0.483 0.000 1.051 24 V CA 2.159 64.089 62.300 -0.616 0.000 1.048 24 V CB -0.794 30.585 31.823 -0.740 0.000 0.666 24 V HN 0.416 nan 8.190 nan 0.000 0.456 25 Q N -0.029 119.559 119.800 -0.353 0.000 2.230 25 Q HA -0.059 4.280 4.340 -0.001 0.000 0.202 25 Q C 2.333 178.136 176.000 -0.328 0.000 0.963 25 Q CA 1.277 56.909 55.803 -0.284 0.000 0.866 25 Q CB -0.347 28.268 28.738 -0.205 0.000 0.931 25 Q HN 0.718 nan 8.270 nan 0.000 0.452 26 G N 0.800 109.354 108.800 -0.410 0.000 2.448 26 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.218 26 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.218 26 G C 1.387 175.888 174.900 -0.665 0.000 1.135 26 G CA 0.201 45.040 45.100 -0.436 0.000 0.784 26 G HN 0.196 nan 8.290 nan 0.000 0.543 27 I N 1.056 121.106 120.570 -0.867 0.000 2.286 27 I HA -0.025 4.145 4.170 -0.001 0.000 0.245 27 I C 3.033 178.800 176.117 -0.583 0.000 1.104 27 I CA 0.855 61.491 61.300 -1.108 0.000 1.397 27 I CB -0.283 37.065 38.000 -1.085 0.000 1.072 27 I HN 0.237 nan 8.210 nan 0.000 0.417 28 G N 1.421 109.981 108.800 -0.401 0.000 2.421 28 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.216 28 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.216 28 G C 1.069 175.862 174.900 -0.179 0.000 1.171 28 G CA 1.363 46.320 45.100 -0.238 0.000 0.775 28 G HN 0.561 nan 8.290 nan 0.000 0.543 29 D N -1.449 118.841 120.400 -0.185 0.000 2.349 29 D HA 0.263 4.903 4.640 -0.001 0.000 0.214 29 D C 1.702 177.968 176.300 -0.058 0.000 1.063 29 D CA 0.627 54.559 54.000 -0.114 0.000 0.847 29 D CB -0.414 40.320 40.800 -0.109 0.000 0.933 29 D HN 0.497 nan 8.370 nan 0.000 0.513 30 G N 0.363 109.121 108.800 -0.070 0.000 2.155 30 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.257 30 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.257 30 G C 1.128 176.113 174.900 0.143 0.000 0.983 30 G CA 1.075 46.276 45.100 0.168 0.000 0.676 30 G HN 0.635 nan 8.290 nan 0.000 0.528 31 T N -2.006 112.535 114.554 -0.021 0.000 3.100 31 T HA 0.420 4.769 4.350 -0.001 0.000 0.253 31 T C 1.210 175.883 174.700 -0.045 0.000 1.118 31 T CA 0.611 62.703 62.100 -0.012 0.000 1.058 31 T CB 0.381 69.229 68.868 -0.033 0.000 0.953 31 T HN 1.008 nan 8.240 nan 0.000 0.515 32 L N 4.586 125.723 121.223 -0.142 0.000 2.534 32 L HA 0.304 4.643 4.340 -0.001 0.000 0.271 32 L C -2.285 174.558 176.870 -0.046 0.000 1.178 32 L CA -1.786 52.955 54.840 -0.166 0.000 0.907 32 L CB 0.019 41.781 42.059 -0.494 0.000 1.164 32 L HN -0.043 nan 8.230 nan 0.000 0.482 33 P HA -0.053 nan 4.420 nan 0.000 0.266 33 P C 1.009 178.331 177.300 0.038 0.000 1.215 33 P CA -0.089 63.005 63.100 -0.010 0.000 0.763 33 P CB 0.753 32.438 31.700 -0.024 0.000 0.806 34 I N 3.911 124.481 120.570 -0.001 0.000 2.381 34 I HA -0.299 3.871 4.170 -0.001 0.000 0.255 34 I C 1.911 178.113 176.117 0.143 0.000 1.140 34 I CA 1.738 63.059 61.300 0.035 0.000 1.404 34 I CB -0.595 37.341 38.000 -0.107 0.000 1.075 34 I HN 0.448 nan 8.210 nan 0.000 0.433 35 D N -0.183 120.277 120.400 0.100 0.000 2.178 35 D HA -0.241 4.399 4.640 -0.001 0.000 0.202 35 D C 1.984 178.403 176.300 0.198 0.000 0.974 35 D CA 1.039 55.114 54.000 0.125 0.000 0.841 35 D CB -0.425 40.415 40.800 0.068 0.000 0.953 35 D HN 0.426 nan 8.370 nan 0.000 0.478 36 R N -0.753 119.869 120.500 0.203 0.000 2.153 36 R HA 0.042 4.381 4.340 -0.001 0.000 0.218 36 R C 2.135 178.743 176.300 0.513 0.000 1.072 36 R CA 0.476 56.748 56.100 0.286 0.000 0.990 36 R CB -0.379 30.051 30.300 0.216 0.000 0.889 36 R HN 0.187 nan 8.270 nan 0.000 0.452 37 F N 2.003 122.141 119.950 0.314 0.000 2.367 37 F HA -0.025 4.502 4.527 -0.001 0.000 0.298 37 F C 2.282 178.341 175.800 0.431 0.000 1.094 37 F CA 1.103 59.343 58.000 0.399 0.000 1.409 37 F CB 0.184 39.333 39.000 0.247 0.000 1.064 37 F HN -0.213 nan 8.300 nan 0.000 0.528 38 K N -0.753 119.884 120.400 0.394 0.000 2.062 38 K HA -0.244 4.076 4.320 -0.001 0.000 0.205 38 K C 2.134 178.879 176.600 0.242 0.000 1.051 38 K CA 1.559 58.008 56.287 0.271 0.000 0.941 38 K CB -0.534 32.096 32.500 0.217 0.000 0.719 38 K HN 0.411 nan 8.250 nan 0.000 0.440 39 Y N 0.271 120.672 120.300 0.169 0.000 2.242 39 Y HA -0.289 4.261 4.550 -0.000 0.000 0.291 39 Y C 2.036 178.008 175.900 0.121 0.000 1.137 39 Y CA 1.784 59.966 58.100 0.136 0.000 1.181 39 Y CB -0.498 38.029 38.460 0.111 0.000 0.989 39 Y HN 0.210 nan 8.280 nan 0.000 0.527 40 Y N -0.170 120.262 120.300 0.221 0.000 2.114 40 Y HA -0.232 4.317 4.550 -0.001 0.000 0.284 40 Y C 2.276 178.175 175.900 -0.001 0.000 1.143 40 Y CA 2.228 60.370 58.100 0.070 0.000 1.135 40 Y CB -0.821 37.707 38.460 0.113 0.000 0.980 40 Y HN -0.054 nan 8.280 nan 0.000 0.499 41 V N 1.096 120.954 119.914 -0.093 0.000 2.324 41 V HA -0.363 3.757 4.120 -0.001 0.000 0.250 41 V C 2.486 178.493 176.094 -0.146 0.000 1.060 41 V CA 2.185 64.415 62.300 -0.116 0.000 1.042 41 V CB -0.804 31.089 31.823 0.116 0.000 0.650 41 V HN 0.505 nan 8.190 nan 0.000 0.450 42 L N -0.758 120.379 121.223 -0.144 0.000 2.005 42 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 42 L C 2.764 179.464 176.870 -0.283 0.000 1.072 42 L CA 1.394 56.071 54.840 -0.271 0.000 0.744 42 L CB -0.758 41.199 42.059 -0.169 0.000 0.895 42 L HN 0.286 nan 8.230 nan 0.000 0.433 43 Q N -0.355 119.364 119.800 -0.136 0.000 2.234 43 Q HA -0.255 4.084 4.340 -0.001 0.000 0.206 43 Q C 1.636 177.774 176.000 0.230 0.000 0.980 43 Q CA 1.617 57.451 55.803 0.051 0.000 0.869 43 Q CB -0.392 28.172 28.738 -0.290 0.000 0.912 43 Q HN 0.478 nan 8.270 nan 0.000 0.436 44 D N -0.420 119.983 120.400 0.005 0.000 2.249 44 D HA -0.052 4.588 4.640 -0.001 0.000 0.205 44 D C 1.904 178.225 176.300 0.034 0.000 0.962 44 D CA 0.798 54.798 54.000 -0.000 0.000 0.860 44 D CB 0.145 40.686 40.800 -0.432 0.000 0.955 44 D HN 0.049 nan 8.370 nan 0.000 0.505 45 S N -1.364 114.315 115.700 -0.035 0.000 2.368 45 S HA -0.198 4.271 4.470 -0.001 0.000 0.224 45 S C 1.972 176.579 174.600 0.011 0.000 1.029 45 S CA 0.797 58.968 58.200 -0.048 0.000 0.988 45 S CB -0.576 62.551 63.200 -0.122 0.000 0.838 45 S HN 0.447 nan 8.310 nan 0.000 0.462 46 Y N 0.783 121.049 120.300 -0.056 0.000 2.128 46 Y HA -0.208 4.341 4.550 -0.001 0.000 0.284 46 Y C 2.115 178.146 175.900 0.219 0.000 1.154 46 Y CA 2.180 60.362 58.100 0.136 0.000 1.149 46 Y CB -0.923 37.773 38.460 0.393 0.000 0.976 46 Y HN 0.467 nan 8.280 nan 0.000 0.505 47 Y N 0.339 120.750 120.300 0.185 0.000 2.128 47 Y HA -0.285 4.264 4.550 -0.001 0.000 0.284 47 Y C 2.087 177.915 175.900 -0.120 0.000 1.154 47 Y CA 2.121 60.217 58.100 -0.007 0.000 1.149 47 Y CB -0.584 37.785 38.460 -0.152 0.000 0.976 47 Y HN 0.181 nan 8.280 nan 0.000 0.505 48 L N -0.991 120.184 121.223 -0.081 0.000 2.083 48 L HA -0.243 4.097 4.340 -0.001 0.000 0.209 48 L C 2.349 179.131 176.870 -0.146 0.000 1.083 48 L CA 1.740 56.520 54.840 -0.100 0.000 0.752 48 L CB -0.973 41.076 42.059 -0.016 0.000 0.899 48 L HN 0.210 nan 8.230 nan 0.000 0.433 49 T N -1.617 112.803 114.554 -0.223 0.000 2.684 49 T HA -0.244 4.106 4.350 -0.001 0.000 0.267 49 T C 1.697 176.136 174.700 -0.435 0.000 1.036 49 T CA 1.830 63.735 62.100 -0.325 0.000 1.148 49 T CB -0.346 68.247 68.868 -0.458 0.000 0.863 49 T HN 0.461 nan 8.240 nan 0.000 0.436 50 H N -0.708 118.166 119.070 -0.326 0.000 2.470 50 H HA 0.170 4.726 4.556 -0.001 0.000 0.289 50 H C 1.778 176.838 175.328 -0.446 0.000 1.033 50 H CA 0.821 56.664 56.048 -0.342 0.000 1.331 50 H CB -0.222 29.304 29.762 -0.394 0.000 1.414 50 H HN 0.291 nan 8.280 nan 0.000 0.545 51 F N 1.472 121.068 119.950 -0.590 0.000 2.171 51 F HA -0.147 4.379 4.527 -0.001 0.000 0.300 51 F C 2.352 177.980 175.800 -0.287 0.000 1.090 51 F CA 1.044 58.707 58.000 -0.562 0.000 1.293 51 F CB -0.428 38.183 39.000 -0.648 0.000 1.013 51 F HN 0.134 nan 8.300 nan 0.000 0.486 52 A N 0.336 123.025 122.820 -0.219 0.000 1.898 52 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 52 A C 2.242 179.700 177.584 -0.210 0.000 1.181 52 A CA 1.784 53.704 52.037 -0.195 0.000 0.620 52 A CB -0.621 18.337 19.000 -0.071 0.000 0.819 52 A HN 0.450 nan 8.150 nan 0.000 0.442 53 K N -0.426 119.866 120.400 -0.180 0.000 2.057 53 K HA -0.048 4.272 4.320 -0.001 0.000 0.207 53 K C 1.776 178.317 176.600 -0.098 0.000 1.049 53 K CA 1.387 57.596 56.287 -0.129 0.000 0.931 53 K CB -0.336 32.178 32.500 0.022 0.000 0.714 53 K HN 0.279 nan 8.250 nan 0.000 0.440 54 V N 1.656 121.490 119.914 -0.133 0.000 2.515 54 V HA -0.234 3.886 4.120 -0.001 0.000 0.250 54 V C 2.211 178.263 176.094 -0.070 0.000 1.058 54 V CA 1.587 63.863 62.300 -0.040 0.000 1.064 54 V CB -0.461 31.172 31.823 -0.316 0.000 0.675 54 V HN 0.332 nan 8.190 nan 0.000 0.461 55 Q N -0.239 119.399 119.800 -0.270 0.000 2.124 55 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 55 Q C 2.493 178.446 176.000 -0.079 0.000 0.977 55 Q CA 1.904 57.576 55.803 -0.218 0.000 0.850 55 Q CB -0.156 28.385 28.738 -0.328 0.000 0.901 55 Q HN 0.626 nan 8.270 nan 0.000 0.429 56 S N 0.080 115.708 115.700 -0.121 0.000 2.383 56 S HA -0.087 4.383 4.470 -0.001 0.000 0.227 56 S C 1.448 175.984 174.600 -0.106 0.000 1.026 56 S CA 0.707 58.819 58.200 -0.147 0.000 0.981 56 S CB -0.212 62.849 63.200 -0.233 0.000 0.818 56 S HN 0.270 nan 8.310 nan 0.000 0.472 57 F N 2.329 122.282 119.950 0.005 0.000 2.161 57 F HA -0.015 4.512 4.527 -0.001 0.000 0.300 57 F C 2.535 178.437 175.800 0.169 0.000 1.089 57 F CA 0.714 58.770 58.000 0.093 0.000 1.282 57 F CB -1.206 37.892 39.000 0.165 0.000 1.010 57 F HN 0.275 nan 8.300 nan 0.000 0.485 58 G N -0.671 108.324 108.800 0.325 0.000 2.446 58 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 58 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 58 G C 1.932 176.892 174.900 0.100 0.000 1.168 58 G CA 0.936 46.256 45.100 0.367 0.000 0.771 58 G HN 0.475 nan 8.290 nan 0.000 0.551 59 A N 1.291 124.095 122.820 -0.027 0.000 1.883 59 A HA 0.208 4.527 4.320 -0.001 0.000 0.217 59 A C 2.851 180.346 177.584 -0.147 0.000 1.186 59 A CA 2.454 54.397 52.037 -0.157 0.000 0.624 59 A CB -0.937 17.981 19.000 -0.136 0.000 0.822 59 A HN 0.893 nan 8.150 nan 0.000 0.444 60 A N -1.859 120.897 122.820 -0.106 0.000 1.940 60 A HA -0.113 4.207 4.320 -0.001 0.000 0.219 60 A C 1.946 179.401 177.584 -0.214 0.000 1.176 60 A CA 1.696 53.622 52.037 -0.186 0.000 0.631 60 A CB -0.673 18.183 19.000 -0.241 0.000 0.814 60 A HN 0.611 nan 8.150 nan 0.000 0.446 61 Y N -0.566 119.745 120.300 0.017 0.000 2.482 61 Y HA 0.482 5.032 4.550 -0.001 0.000 0.270 61 Y C 1.546 177.405 175.900 -0.070 0.000 1.152 61 Y CA -0.445 57.672 58.100 0.029 0.000 1.292 61 Y CB -0.377 38.161 38.460 0.130 0.000 1.070 61 Y HN 0.314 nan 8.280 nan 0.000 0.528 62 A N 0.868 123.580 122.820 -0.181 0.000 2.483 62 A HA 0.381 4.700 4.320 -0.001 0.000 0.238 62 A C 1.642 179.115 177.584 -0.185 0.000 1.070 62 A CA 0.511 52.260 52.037 -0.480 0.000 0.770 62 A CB 0.176 18.715 19.000 -0.768 0.000 1.008 62 A HN 0.443 nan 8.150 nan 0.000 0.497 63 K N 1.139 121.466 120.400 -0.121 0.000 2.366 63 K HA 0.058 4.377 4.320 -0.001 0.000 0.198 63 K C 0.268 176.839 176.600 -0.048 0.000 1.044 63 K CA 1.499 57.764 56.287 -0.037 0.000 0.973 63 K CB -0.458 32.051 32.500 0.014 0.000 0.767 63 K HN 0.970 nan 8.250 nan 0.000 0.475 64 D N -1.111 119.239 120.400 -0.083 0.000 2.649 64 D HA 0.175 4.814 4.640 -0.001 0.000 0.249 64 D C 0.653 176.917 176.300 -0.060 0.000 1.112 64 D CA -0.737 53.238 54.000 -0.041 0.000 0.850 64 D CB 1.821 42.628 40.800 0.012 0.000 1.399 64 D HN -0.099 nan 8.370 nan 0.000 0.503 65 L N 2.841 124.049 121.223 -0.026 0.000 2.089 65 L HA -0.238 4.102 4.340 -0.001 0.000 0.213 65 L C 2.046 178.917 176.870 0.002 0.000 1.079 65 L CA 1.755 56.579 54.840 -0.026 0.000 0.758 65 L CB -0.978 41.080 42.059 -0.003 0.000 0.891 65 L HN 0.715 nan 8.230 nan 0.000 0.433 66 Y N -0.333 119.920 120.300 -0.077 0.000 2.070 66 Y HA -0.349 4.200 4.550 -0.001 0.000 0.280 66 Y C 2.402 178.241 175.900 -0.102 0.000 1.148 66 Y CA 2.355 60.411 58.100 -0.073 0.000 1.125 66 Y CB -0.457 37.969 38.460 -0.057 0.000 0.975 66 Y HN 0.205 nan 8.280 nan 0.000 0.492 67 T N -0.197 114.098 114.554 -0.432 0.000 2.720 67 T HA -0.212 4.138 4.350 -0.001 0.000 0.268 67 T C 1.643 176.067 174.700 -0.459 0.000 1.037 67 T CA 1.948 63.707 62.100 -0.567 0.000 1.144 67 T CB -0.657 67.943 68.868 -0.447 0.000 0.864 67 T HN 0.472 nan 8.240 nan 0.000 0.444 68 T N 1.142 115.499 114.554 -0.330 0.000 2.665 68 T HA -0.099 4.251 4.350 -0.001 0.000 0.268 68 T C 2.244 176.818 174.700 -0.209 0.000 1.035 68 T CA 1.494 63.438 62.100 -0.260 0.000 1.151 68 T CB -0.898 67.863 68.868 -0.177 0.000 0.862 68 T HN 0.544 nan 8.240 nan 0.000 0.438 69 G N 1.386 110.084 108.800 -0.169 0.000 2.418 69 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.217 69 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.217 69 G C 1.780 176.593 174.900 -0.145 0.000 1.158 69 G CA 0.232 45.267 45.100 -0.108 0.000 0.771 69 G HN 0.282 nan 8.290 nan 0.000 0.545 70 R N -0.409 119.919 120.500 -0.286 0.000 2.083 70 R HA 0.007 4.346 4.340 -0.001 0.000 0.237 70 R C 2.634 178.746 176.300 -0.314 0.000 1.137 70 R CA 1.092 56.994 56.100 -0.330 0.000 0.951 70 R CB -0.515 29.434 30.300 -0.584 0.000 0.851 70 R HN 0.306 nan 8.270 nan 0.000 0.434 71 M N -0.280 119.133 119.600 -0.313 0.000 2.132 71 M HA -0.034 4.445 4.480 -0.001 0.000 0.263 71 M C 2.374 178.617 176.300 -0.094 0.000 1.065 71 M CA 1.408 56.574 55.300 -0.224 0.000 1.122 71 M CB -1.148 31.343 32.600 -0.181 0.000 1.365 71 M HN 0.082 nan 8.290 nan 0.000 0.411 72 A N -0.348 122.412 122.820 -0.099 0.000 1.908 72 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 72 A C 2.508 180.098 177.584 0.010 0.000 1.181 72 A CA 2.332 54.336 52.037 -0.056 0.000 0.627 72 A CB -0.988 17.970 19.000 -0.070 0.000 0.818 72 A HN 0.494 nan 8.150 nan 0.000 0.445 73 S N -0.875 114.845 115.700 0.034 0.000 2.351 73 S HA -0.265 4.205 4.470 -0.001 0.000 0.220 73 S C 1.896 176.631 174.600 0.225 0.000 1.035 73 S CA 1.729 60.002 58.200 0.121 0.000 1.031 73 S CB -0.717 62.569 63.200 0.143 0.000 0.928 73 S HN 0.763 nan 8.310 nan 0.000 0.433 74 H N 0.240 119.343 119.070 0.055 0.000 2.460 74 H HA -0.080 4.475 4.556 -0.001 0.000 0.297 74 H C 2.339 177.732 175.328 0.110 0.000 1.103 74 H CA 0.913 57.029 56.048 0.113 0.000 1.292 74 H CB -0.166 29.671 29.762 0.124 0.000 1.376 74 H HN 0.558 nan 8.280 nan 0.000 0.531 75 A N 0.773 123.688 122.820 0.158 0.000 1.968 75 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 75 A C 2.272 179.921 177.584 0.108 0.000 1.169 75 A CA 1.252 53.331 52.037 0.069 0.000 0.638 75 A CB -0.344 18.644 19.000 -0.020 0.000 0.812 75 A HN 0.428 nan 8.150 nan 0.000 0.446 76 Q N -0.497 119.374 119.800 0.119 0.000 2.083 76 Q HA -0.077 4.263 4.340 -0.001 0.000 0.198 76 Q C 2.054 178.191 176.000 0.228 0.000 0.969 76 Q CA 1.352 57.241 55.803 0.143 0.000 0.838 76 Q CB -0.483 28.318 28.738 0.104 0.000 0.900 76 Q HN 0.562 nan 8.270 nan 0.000 0.436 77 G N -0.169 108.767 108.800 0.226 0.000 2.440 77 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 77 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 77 G C 1.345 176.413 174.900 0.281 0.000 1.154 77 G CA 1.364 46.629 45.100 0.275 0.000 0.767 77 G HN 0.372 nan 8.290 nan 0.000 0.552 78 T N -0.412 114.301 114.554 0.264 0.000 2.915 78 T HA -0.115 4.235 4.350 -0.001 0.000 0.269 78 T C 1.889 176.686 174.700 0.162 0.000 1.071 78 T CA 1.211 63.457 62.100 0.243 0.000 1.132 78 T CB -0.221 68.806 68.868 0.266 0.000 0.878 78 T HN 0.442 nan 8.240 nan 0.000 0.479 79 Y N 2.004 122.339 120.300 0.059 0.000 2.184 79 Y HA -0.041 4.509 4.550 -0.001 0.000 0.290 79 Y C 2.187 178.089 175.900 0.003 0.000 1.129 79 Y CA 1.224 59.330 58.100 0.010 0.000 1.144 79 Y CB -0.232 38.224 38.460 -0.006 0.000 0.995 79 Y HN 0.239 nan 8.280 nan 0.000 0.513 80 E N 0.490 120.640 120.200 -0.085 0.000 2.017 80 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 80 E C 2.433 178.905 176.600 -0.213 0.000 0.997 80 E CA 1.096 57.385 56.400 -0.185 0.000 0.804 80 E CB -0.518 29.186 29.700 0.007 0.000 0.757 80 E HN 0.538 nan 8.360 nan 0.000 0.448 81 A N 1.795 124.554 122.820 -0.102 0.000 1.958 81 A HA -0.296 4.024 4.320 -0.001 0.000 0.221 81 A C 2.173 179.660 177.584 -0.162 0.000 1.178 81 A CA 1.852 53.808 52.037 -0.136 0.000 0.642 81 A CB -0.495 18.559 19.000 0.091 0.000 0.816 81 A HN 0.183 nan 8.150 nan 0.000 0.453 82 E N -0.616 119.492 120.200 -0.154 0.000 2.072 82 E HA -0.123 4.226 4.350 -0.001 0.000 0.190 82 E C 2.017 178.504 176.600 -0.189 0.000 0.982 82 E CA 1.022 57.324 56.400 -0.164 0.000 0.803 82 E CB -0.316 29.307 29.700 -0.128 0.000 0.755 82 E HN 0.505 nan 8.360 nan 0.000 0.453 83 M N 0.516 119.933 119.600 -0.305 0.000 2.086 83 M HA -0.116 4.363 4.480 -0.001 0.000 0.261 83 M C 2.414 178.635 176.300 -0.132 0.000 1.067 83 M CA 1.442 56.580 55.300 -0.269 0.000 1.116 83 M CB -1.334 31.006 32.600 -0.432 0.000 1.348 83 M HN 0.131 nan 8.290 nan 0.000 0.407 84 A N 0.350 123.069 122.820 -0.169 0.000 1.892 84 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 84 A C 2.172 179.701 177.584 -0.093 0.000 1.188 84 A CA 1.633 53.589 52.037 -0.134 0.000 0.631 84 A CB -0.984 17.899 19.000 -0.195 0.000 0.822 84 A HN 0.526 nan 8.150 nan 0.000 0.447 85 L N -1.918 119.216 121.223 -0.148 0.000 2.509 85 L HA -0.004 4.336 4.340 -0.001 0.000 0.222 85 L C 2.265 179.060 176.870 -0.124 0.000 1.123 85 L CA 0.736 55.466 54.840 -0.183 0.000 0.856 85 L CB -0.556 41.199 42.059 -0.507 0.000 0.985 85 L HN 0.600 nan 8.230 nan 0.000 0.456 86 H N 1.013 119.999 119.070 -0.141 0.000 2.265 86 H HA -0.250 4.306 4.556 -0.001 0.000 0.295 86 H C 2.518 177.872 175.328 0.044 0.000 1.084 86 H CA 2.366 58.375 56.048 -0.065 0.000 1.261 86 H CB 0.127 29.838 29.762 -0.086 0.000 1.360 86 H HN 0.086 nan 8.280 nan 0.000 0.487 87 R N 0.263 120.811 120.500 0.079 0.000 2.073 87 R HA -0.171 4.168 4.340 -0.001 0.000 0.234 87 R C 2.473 178.812 176.300 0.065 0.000 1.134 87 R CA 1.914 58.048 56.100 0.058 0.000 0.952 87 R CB -0.277 30.074 30.300 0.085 0.000 0.850 87 R HN 0.571 nan 8.270 nan 0.000 0.433 88 E N -0.563 119.715 120.200 0.130 0.000 2.049 88 E HA -0.231 4.119 4.350 -0.001 0.000 0.198 88 E C 1.694 178.431 176.600 0.227 0.000 1.007 88 E CA 1.696 58.203 56.400 0.180 0.000 0.809 88 E CB -0.152 29.698 29.700 0.251 0.000 0.749 88 E HN 0.309 nan 8.360 nan 0.000 0.450 89 F N 0.757 120.708 119.950 0.002 0.000 2.146 89 F HA -0.057 4.470 4.527 -0.001 0.000 0.298 89 F C 2.401 178.184 175.800 -0.028 0.000 1.096 89 F CA 0.972 58.994 58.000 0.037 0.000 1.275 89 F CB -1.132 37.914 39.000 0.076 0.000 1.008 89 F HN 0.137 nan 8.300 nan 0.000 0.480 90 A N 0.052 122.904 122.820 0.053 0.000 1.859 90 A HA -0.327 3.992 4.320 -0.001 0.000 0.218 90 A C 2.165 179.754 177.584 0.009 0.000 1.209 90 A CA 2.269 54.278 52.037 -0.046 0.000 0.639 90 A CB -1.186 17.720 19.000 -0.157 0.000 0.835 90 A HN 0.409 nan 8.150 nan 0.000 0.450 91 E N -0.809 119.400 120.200 0.015 0.000 2.012 91 E HA -0.197 4.153 4.350 -0.001 0.000 0.197 91 E C 1.781 178.381 176.600 -0.001 0.000 1.007 91 E CA 1.427 57.834 56.400 0.012 0.000 0.816 91 E CB -0.403 29.305 29.700 0.014 0.000 0.762 91 E HN 0.270 nan 8.360 nan 0.000 0.451 92 L N 0.313 121.526 121.223 -0.015 0.000 2.197 92 L HA -0.167 4.173 4.340 -0.001 0.000 0.215 92 L C 2.010 178.846 176.870 -0.057 0.000 1.095 92 L CA 1.562 56.365 54.840 -0.061 0.000 0.764 92 L CB -0.299 41.686 42.059 -0.125 0.000 0.897 92 L HN 0.361 nan 8.230 nan 0.000 0.436 93 L N -1.636 119.582 121.223 -0.009 0.000 2.638 93 L HA 0.129 4.469 4.340 -0.001 0.000 0.232 93 L C 0.127 177.019 176.870 0.036 0.000 1.099 93 L CA -0.111 54.747 54.840 0.029 0.000 0.883 93 L CB 0.085 42.202 42.059 0.098 0.000 1.136 93 L HN 0.197 nan 8.230 nan 0.000 0.492 94 E N 1.496 121.711 120.200 0.025 0.000 2.414 94 E HA -0.195 4.154 4.350 -0.001 0.000 0.173 94 E C -0.489 176.135 176.600 0.040 0.000 1.551 94 E CA 0.213 56.629 56.400 0.028 0.000 0.661 94 E CB -1.217 28.497 29.700 0.023 0.000 1.108 94 E HN 0.382 nan 8.360 nan 0.000 0.365 95 I N 2.302 122.895 120.570 0.038 0.000 2.337 95 I HA 0.089 4.258 4.170 -0.001 0.000 0.285 95 I C 1.021 177.165 176.117 0.045 0.000 1.041 95 I CA -0.473 60.854 61.300 0.045 0.000 1.199 95 I CB 0.953 38.974 38.000 0.036 0.000 1.370 95 I HN 0.265 nan 8.210 nan 0.000 0.470 96 S N 3.380 119.110 115.700 0.050 0.000 2.580 96 S HA 0.027 4.497 4.470 -0.001 0.000 0.266 96 S C 0.958 175.592 174.600 0.057 0.000 1.354 96 S CA -0.279 57.951 58.200 0.050 0.000 1.008 96 S CB 1.500 64.730 63.200 0.049 0.000 0.898 96 S HN 0.652 nan 8.310 nan 0.000 0.555 97 E N 0.161 120.395 120.200 0.056 0.000 2.299 97 E HA -0.042 4.308 4.350 -0.001 0.000 0.193 97 E C 1.775 178.412 176.600 0.061 0.000 0.998 97 E CA 0.821 57.257 56.400 0.060 0.000 0.851 97 E CB -0.244 29.489 29.700 0.054 0.000 0.795 97 E HN 0.703 nan 8.360 nan 0.000 0.492 98 E N 1.156 121.390 120.200 0.057 0.000 2.017 98 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 98 E C 1.743 178.387 176.600 0.073 0.000 0.997 98 E CA 1.499 57.934 56.400 0.058 0.000 0.804 98 E CB -0.126 29.604 29.700 0.050 0.000 0.757 98 E HN 0.406 nan 8.360 nan 0.000 0.448 99 E N 0.191 120.437 120.200 0.077 0.000 2.065 99 E HA -0.220 4.129 4.350 -0.001 0.000 0.201 99 E C 2.308 178.984 176.600 0.126 0.000 1.016 99 E CA 1.397 57.857 56.400 0.099 0.000 0.818 99 E CB -0.224 29.531 29.700 0.092 0.000 0.749 99 E HN 0.177 nan 8.360 nan 0.000 0.453 100 R N 0.678 121.237 120.500 0.097 0.000 2.226 100 R HA -0.185 4.154 4.340 -0.001 0.000 0.246 100 R C 2.087 178.472 176.300 0.143 0.000 1.161 100 R CA 1.262 57.415 56.100 0.088 0.000 0.997 100 R CB -0.105 30.230 30.300 0.059 0.000 0.870 100 R HN 0.162 nan 8.270 nan 0.000 0.465 101 K N -0.064 120.414 120.400 0.130 0.000 2.056 101 K HA 0.075 4.394 4.320 -0.001 0.000 0.205 101 K C 1.982 178.670 176.600 0.147 0.000 1.035 101 K CA 0.874 57.238 56.287 0.128 0.000 0.955 101 K CB -0.083 32.468 32.500 0.086 0.000 0.769 101 K HN 0.046 nan 8.250 nan 0.000 0.447 102 A N 1.670 124.562 122.820 0.120 0.000 2.272 102 A HA -0.112 4.208 4.320 -0.001 0.000 0.213 102 A C 0.655 178.303 177.584 0.107 0.000 1.183 102 A CA 0.314 52.405 52.037 0.091 0.000 0.719 102 A CB -1.038 18.006 19.000 0.073 0.000 0.771 102 A HN 0.346 nan 8.150 nan 0.000 0.484 103 F N 0.221 120.189 119.950 0.029 0.000 2.602 103 F HA 0.380 4.907 4.527 -0.001 0.000 0.367 103 F C 0.322 176.128 175.800 0.009 0.000 1.126 103 F CA 0.356 58.366 58.000 0.016 0.000 1.321 103 F CB 0.449 39.465 39.000 0.026 0.000 1.094 103 F HN 0.033 nan 8.300 nan 0.000 0.594 104 K N 7.401 127.045 120.400 -1.260 0.000 2.535 104 K HA 0.438 4.758 4.320 -0.001 0.000 0.251 104 K C -2.905 172.933 176.600 -1.270 0.000 0.942 104 K CA -2.176 53.544 56.287 -0.945 0.000 0.798 104 K CB 1.882 34.158 32.500 -0.372 0.000 1.267 104 K HN 0.258 nan 8.250 nan 0.000 0.434 105 P HA 0.045 nan 4.420 nan 0.000 0.271 105 P C -0.552 176.658 177.300 -0.151 0.000 1.216 105 P CA -0.281 62.383 63.100 -0.727 0.000 0.776 105 P CB 1.191 32.212 31.700 -1.131 0.000 0.881 106 S N 3.271 118.857 115.700 -0.189 0.000 2.608 106 S HA 0.182 4.652 4.470 -0.001 0.000 0.261 106 S C -1.635 172.696 174.600 -0.447 0.000 1.314 106 S CA -0.843 57.198 58.200 -0.265 0.000 0.992 106 S CB -0.474 62.619 63.200 -0.178 0.000 0.935 106 S HN 0.257 nan 8.310 nan 0.000 0.564 107 P HA -0.056 nan 4.420 nan 0.000 0.215 107 P C 1.538 178.684 177.300 -0.256 0.000 1.157 107 P CA 1.598 64.069 63.100 -1.048 0.000 0.868 107 P CB -0.423 30.663 31.700 -1.023 0.000 0.788 108 T N -0.332 114.109 114.554 -0.188 0.000 2.684 108 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 108 T C 1.922 176.699 174.700 0.127 0.000 1.036 108 T CA 1.833 63.933 62.100 -0.000 0.000 1.148 108 T CB -1.118 67.712 68.868 -0.063 0.000 0.863 108 T HN 0.055 nan 8.240 nan 0.000 0.436 109 A N 0.393 123.275 122.820 0.104 0.000 1.908 109 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 109 A C 2.131 179.934 177.584 0.366 0.000 1.181 109 A CA 1.724 53.958 52.037 0.329 0.000 0.627 109 A CB -1.016 18.118 19.000 0.223 0.000 0.818 109 A HN 0.614 nan 8.150 nan 0.000 0.445 110 Y N 0.846 121.248 120.300 0.170 0.000 2.220 110 Y HA -0.118 4.432 4.550 -0.001 0.000 0.291 110 Y C 2.747 178.743 175.900 0.160 0.000 1.129 110 Y CA 1.689 59.927 58.100 0.230 0.000 1.161 110 Y CB -0.247 38.392 38.460 0.298 0.000 0.997 110 Y HN 0.295 nan 8.280 nan 0.000 0.522 111 S N -0.388 115.392 115.700 0.133 0.000 2.383 111 S HA -0.190 4.279 4.470 -0.001 0.000 0.227 111 S C 1.690 176.055 174.600 -0.392 0.000 1.026 111 S CA 1.207 59.398 58.200 -0.016 0.000 0.981 111 S CB -0.722 62.569 63.200 0.151 0.000 0.818 111 S HN 0.605 nan 8.310 nan 0.000 0.472 112 Y N 3.140 123.073 120.300 -0.612 0.000 2.133 112 Y HA -0.166 4.383 4.550 -0.001 0.000 0.287 112 Y C 2.866 178.615 175.900 -0.252 0.000 1.134 112 Y CA 1.755 59.411 58.100 -0.741 0.000 1.133 112 Y CB -1.437 36.889 38.460 -0.223 0.000 0.987 112 Y HN 0.409 nan 8.280 nan 0.000 0.502 113 T N -2.643 111.892 114.554 -0.031 0.000 2.833 113 T HA -0.143 4.207 4.350 -0.001 0.000 0.269 113 T C 2.188 176.823 174.700 -0.108 0.000 1.054 113 T CA 1.509 63.500 62.100 -0.181 0.000 1.135 113 T CB -0.758 67.972 68.868 -0.230 0.000 0.869 113 T HN 0.227 nan 8.240 nan 0.000 0.466 114 S N 0.874 116.484 115.700 -0.151 0.000 2.382 114 S HA -0.108 4.361 4.470 -0.001 0.000 0.228 114 S C 1.833 176.464 174.600 0.052 0.000 1.027 114 S CA 1.296 59.449 58.200 -0.079 0.000 0.991 114 S CB -0.527 62.559 63.200 -0.190 0.000 0.823 114 S HN 0.850 nan 8.310 nan 0.000 0.469 115 H N 1.611 120.658 119.070 -0.037 0.000 2.321 115 H HA 0.057 4.612 4.556 -0.001 0.000 0.300 115 H C 1.954 177.321 175.328 0.065 0.000 1.087 115 H CA 1.919 58.004 56.048 0.060 0.000 1.319 115 H CB -0.345 29.489 29.762 0.120 0.000 1.379 115 H HN 0.313 nan 8.280 nan 0.000 0.501 116 M N -0.937 118.542 119.600 -0.201 0.000 2.117 116 M HA -0.177 4.303 4.480 -0.001 0.000 0.262 116 M C 1.754 177.883 176.300 -0.284 0.000 1.065 116 M CA 1.598 56.705 55.300 -0.321 0.000 1.114 116 M CB -0.314 32.093 32.600 -0.322 0.000 1.361 116 M HN 0.295 nan 8.290 nan 0.000 0.408 117 Y N -0.190 120.023 120.300 -0.144 0.000 2.293 117 Y HA -0.115 4.434 4.550 -0.001 0.000 0.291 117 Y C 2.567 178.367 175.900 -0.167 0.000 1.137 117 Y CA 1.248 59.262 58.100 -0.143 0.000 1.202 117 Y CB -0.555 37.838 38.460 -0.112 0.000 0.990 117 Y HN 0.179 nan 8.280 nan 0.000 0.537 118 R N 0.242 120.753 120.500 0.019 0.000 2.115 118 R HA -0.152 4.187 4.340 -0.001 0.000 0.230 118 R C 2.376 178.634 176.300 -0.070 0.000 1.111 118 R CA 1.468 57.562 56.100 -0.009 0.000 0.976 118 R CB -0.266 30.062 30.300 0.047 0.000 0.870 118 R HN 0.455 nan 8.270 nan 0.000 0.445 119 S N -0.348 115.271 115.700 -0.134 0.000 2.399 119 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 119 S C 2.039 176.545 174.600 -0.155 0.000 1.022 119 S CA 1.311 59.431 58.200 -0.133 0.000 0.983 119 S CB -0.488 62.615 63.200 -0.161 0.000 0.803 119 S HN 0.135 nan 8.310 nan 0.000 0.480 120 V N 1.814 121.618 119.914 -0.184 0.000 2.287 120 V HA -0.126 3.994 4.120 -0.001 0.000 0.248 120 V C 2.460 178.366 176.094 -0.312 0.000 1.053 120 V CA 1.582 63.713 62.300 -0.281 0.000 1.027 120 V CB -1.003 30.522 31.823 -0.497 0.000 0.646 120 V HN 0.401 nan 8.190 nan 0.000 0.447 121 L N 1.328 122.420 121.223 -0.219 0.000 2.450 121 L HA -0.150 4.190 4.340 -0.001 0.000 0.225 121 L C 2.473 179.246 176.870 -0.162 0.000 1.145 121 L CA 2.094 56.840 54.840 -0.157 0.000 0.801 121 L CB -1.049 40.956 42.059 -0.089 0.000 0.924 121 L HN 0.609 nan 8.230 nan 0.000 0.447 122 S N -1.683 113.897 115.700 -0.201 0.000 2.527 122 S HA 0.131 4.600 4.470 -0.001 0.000 0.222 122 S C 1.683 176.116 174.600 -0.279 0.000 0.985 122 S CA 0.299 58.392 58.200 -0.178 0.000 0.921 122 S CB -0.384 62.735 63.200 -0.134 0.000 0.772 122 S HN 0.490 nan 8.310 nan 0.000 0.529 123 G N 1.802 110.273 108.800 -0.549 0.000 2.296 123 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.282 123 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.282 123 G C -0.139 174.408 174.900 -0.589 0.000 1.014 123 G CA 0.523 45.038 45.100 -0.975 0.000 0.812 123 G HN 0.775 nan 8.290 nan 0.000 0.508 124 N N -0.902 117.572 118.700 -0.377 0.000 2.524 124 N HA 0.434 5.174 4.740 -0.001 0.000 0.261 124 N C 1.085 176.573 175.510 -0.038 0.000 0.998 124 N CA -0.849 52.121 53.050 -0.134 0.000 0.915 124 N CB 0.380 38.809 38.487 -0.097 0.000 1.187 124 N HN 0.000 nan 8.380 nan 0.000 0.507 125 F N 4.587 124.502 119.950 -0.060 0.000 2.115 125 F HA -0.218 4.308 4.527 -0.001 0.000 0.300 125 F C 2.125 177.921 175.800 -0.007 0.000 1.092 125 F CA 2.169 60.168 58.000 -0.001 0.000 1.245 125 F CB -0.349 38.669 39.000 0.031 0.000 0.995 125 F HN 0.630 nan 8.300 nan 0.000 0.481 126 A N -0.279 122.398 122.820 -0.239 0.000 1.940 126 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 126 A C 2.152 179.597 177.584 -0.230 0.000 1.176 126 A CA 1.879 53.712 52.037 -0.340 0.000 0.631 126 A CB -0.838 18.030 19.000 -0.219 0.000 0.814 126 A HN 0.579 nan 8.150 nan 0.000 0.446 127 E N -0.680 119.439 120.200 -0.134 0.000 2.208 127 E HA -0.029 4.321 4.350 -0.001 0.000 0.193 127 E C 1.740 178.318 176.600 -0.036 0.000 0.988 127 E CA 0.754 57.124 56.400 -0.050 0.000 0.828 127 E CB -0.143 29.529 29.700 -0.047 0.000 0.763 127 E HN 0.711 nan 8.360 nan 0.000 0.478 128 I N 0.457 120.972 120.570 -0.092 0.000 2.406 128 I HA -0.190 3.979 4.170 -0.001 0.000 0.249 128 I C 2.252 178.348 176.117 -0.035 0.000 1.122 128 I CA 0.339 61.607 61.300 -0.052 0.000 1.431 128 I CB 0.055 38.063 38.000 0.014 0.000 1.087 128 I HN 0.130 nan 8.210 nan 0.000 0.424 129 L N 1.199 122.310 121.223 -0.186 0.000 2.093 129 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 129 L C 2.511 179.521 176.870 0.234 0.000 1.085 129 L CA 1.902 56.687 54.840 -0.093 0.000 0.755 129 L CB -0.584 41.224 42.059 -0.418 0.000 0.904 129 L HN 0.166 nan 8.230 nan 0.000 0.435 130 A N -0.789 122.221 122.820 0.315 0.000 2.070 130 A HA -0.007 4.312 4.320 -0.001 0.000 0.220 130 A C 2.315 180.182 177.584 0.471 0.000 1.159 130 A CA 1.451 53.891 52.037 0.671 0.000 0.656 130 A CB -0.833 18.535 19.000 0.614 0.000 0.800 130 A HN 0.543 nan 8.150 nan 0.000 0.453 131 A N -0.857 122.137 122.820 0.289 0.000 2.081 131 A HA 0.323 4.643 4.320 -0.001 0.000 0.214 131 A C 1.854 179.605 177.584 0.278 0.000 1.158 131 A CA 0.710 52.903 52.037 0.261 0.000 0.724 131 A CB -0.238 18.784 19.000 0.037 0.000 0.826 131 A HN 0.425 nan 8.150 nan 0.000 0.463 132 L N -0.867 120.523 121.223 0.277 0.000 2.477 132 L HA 0.076 4.416 4.340 -0.001 0.000 0.220 132 L C 2.169 179.320 176.870 0.467 0.000 1.106 132 L CA -0.059 55.014 54.840 0.389 0.000 0.851 132 L CB -0.211 42.069 42.059 0.367 0.000 0.994 132 L HN 0.331 nan 8.230 nan 0.000 0.462 133 L N 1.421 122.867 121.223 0.371 0.000 2.017 133 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 133 L C -0.437 176.619 176.870 0.310 0.000 1.073 133 L CA 2.201 57.255 54.840 0.357 0.000 0.745 133 L CB -1.329 40.863 42.059 0.221 0.000 0.894 133 L HN 0.064 nan 8.230 nan 0.000 0.432 134 P HA -0.150 nan 4.420 nan 0.000 0.218 134 P C 2.147 179.492 177.300 0.075 0.000 1.149 134 P CA 1.386 64.479 63.100 -0.011 0.000 0.817 134 P CB -0.283 31.253 31.700 -0.274 0.000 0.785 135 C N -1.741 117.605 119.300 0.077 0.000 2.391 135 C HA -0.233 4.226 4.460 -0.001 0.000 0.276 135 C C 2.309 177.218 174.990 -0.135 0.000 1.217 135 C CA 1.129 60.072 59.018 -0.126 0.000 1.766 135 C CB -1.910 25.743 27.740 -0.146 0.000 2.046 135 C HN 0.130 nan 8.230 nan 0.000 0.475 136 Y N -1.141 119.237 120.300 0.130 0.000 2.134 136 Y HA -0.033 4.517 4.550 -0.001 0.000 0.283 136 Y C 2.464 178.612 175.900 0.414 0.000 1.108 136 Y CA 2.243 60.465 58.100 0.203 0.000 1.096 136 Y CB -1.153 37.355 38.460 0.081 0.000 1.005 136 Y HN 0.417 nan 8.280 nan 0.000 0.487 137 W N 0.728 122.272 121.300 0.406 0.000 2.338 137 W HA -0.233 4.426 4.660 -0.000 0.000 0.304 137 W C 2.287 179.018 176.519 0.352 0.000 1.212 137 W CA 1.481 59.110 57.345 0.473 0.000 1.264 137 W CB -0.960 28.843 29.460 0.571 0.000 1.142 137 W HN 0.191 nan 8.180 nan 0.000 0.512 138 L N -0.721 120.507 121.223 0.008 0.000 2.093 138 L HA -0.255 4.084 4.340 -0.001 0.000 0.208 138 L C 2.419 179.302 176.870 0.021 0.000 1.085 138 L CA 1.669 56.097 54.840 -0.687 0.000 0.755 138 L CB -0.848 40.623 42.059 -0.979 0.000 0.904 138 L HN -0.145 nan 8.230 nan 0.000 0.435 139 Y N -1.586 118.735 120.300 0.036 0.000 2.293 139 Y HA -0.264 4.285 4.550 -0.001 0.000 0.291 139 Y C 2.347 178.372 175.900 0.208 0.000 1.137 139 Y CA 1.578 59.692 58.100 0.023 0.000 1.202 139 Y CB -0.625 37.639 38.460 -0.327 0.000 0.990 139 Y HN 0.328 nan 8.280 nan 0.000 0.537 140 Y N 0.929 121.573 120.300 0.573 0.000 2.163 140 Y HA -0.192 4.358 4.550 -0.001 0.000 0.288 140 Y C 2.141 178.289 175.900 0.413 0.000 1.136 140 Y CA 1.892 60.344 58.100 0.588 0.000 1.147 140 Y CB -0.473 38.372 38.460 0.642 0.000 0.987 140 Y HN 0.128 nan 8.280 nan 0.000 0.509 141 E N -0.669 119.662 120.200 0.218 0.000 2.153 141 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 141 E C 2.229 178.874 176.600 0.074 0.000 0.988 141 E CA 1.418 57.893 56.400 0.124 0.000 0.811 141 E CB -0.118 29.869 29.700 0.479 0.000 0.746 141 E HN 0.376 nan 8.360 nan 0.000 0.466 142 V N 0.519 120.545 119.914 0.188 0.000 2.270 142 V HA -0.177 3.943 4.120 -0.001 0.000 0.245 142 V C 2.388 178.517 176.094 0.058 0.000 1.043 142 V CA 1.981 64.381 62.300 0.167 0.000 1.014 142 V CB -0.964 30.928 31.823 0.115 0.000 0.645 142 V HN 0.379 nan 8.190 nan 0.000 0.447 143 G N -0.669 108.158 108.800 0.044 0.000 2.442 143 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.219 143 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.219 143 G C 1.515 176.410 174.900 -0.007 0.000 1.141 143 G CA 1.060 46.196 45.100 0.060 0.000 0.763 143 G HN 0.592 nan 8.290 nan 0.000 0.554 144 E N 0.449 120.549 120.200 -0.166 0.000 2.038 144 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 144 E C 2.312 178.882 176.600 -0.051 0.000 1.000 144 E CA 1.185 57.476 56.400 -0.182 0.000 0.803 144 E CB -0.142 29.315 29.700 -0.405 0.000 0.750 144 E HN 0.370 nan 8.360 nan 0.000 0.448 145 K N -0.113 120.229 120.400 -0.097 0.000 2.362 145 K HA -0.061 4.258 4.320 -0.001 0.000 0.200 145 K C 1.819 178.415 176.600 -0.007 0.000 1.046 145 K CA 0.643 56.894 56.287 -0.062 0.000 0.952 145 K CB 0.088 32.439 32.500 -0.249 0.000 0.753 145 K HN 0.294 nan 8.250 nan 0.000 0.466 146 L N 0.440 121.660 121.223 -0.006 0.000 2.585 146 L HA 0.068 4.407 4.340 -0.001 0.000 0.226 146 L C 1.741 178.616 176.870 0.009 0.000 1.113 146 L CA -0.061 54.754 54.840 -0.042 0.000 0.876 146 L CB -0.089 41.977 42.059 0.011 0.000 1.072 146 L HN 0.127 nan 8.230 nan 0.000 0.468 147 L N 0.720 122.010 121.223 0.113 0.000 2.089 147 L HA -0.246 4.093 4.340 -0.001 0.000 0.213 147 L C 2.310 179.282 176.870 0.169 0.000 1.079 147 L CA 1.362 56.291 54.840 0.149 0.000 0.758 147 L CB -0.537 41.616 42.059 0.156 0.000 0.891 147 L HN 0.570 nan 8.230 nan 0.000 0.433 148 H N -2.880 116.193 119.070 0.005 0.000 2.537 148 H HA 0.221 4.777 4.556 -0.001 0.000 0.295 148 H C 0.596 175.921 175.328 -0.006 0.000 1.054 148 H CA -0.737 55.312 56.048 0.002 0.000 1.156 148 H CB -1.230 28.529 29.762 -0.004 0.000 1.468 148 H HN 0.207 nan 8.280 nan 0.000 0.551 149 C N 0.543 119.735 119.300 -0.179 0.000 2.411 149 C HA 0.322 4.782 4.460 -0.001 0.000 0.358 149 C C 0.672 175.622 174.990 -0.067 0.000 1.349 149 C CA -0.162 58.751 59.018 -0.175 0.000 2.326 149 C CB 1.134 28.769 27.740 -0.176 0.000 2.166 149 C HN 0.624 nan 8.230 nan 0.000 0.609 150 D N -0.472 119.891 120.400 -0.062 0.000 2.517 150 D HA 0.320 4.960 4.640 -0.001 0.000 0.263 150 D C -1.684 174.594 176.300 -0.036 0.000 1.233 150 D CA -1.071 52.907 54.000 -0.036 0.000 0.849 150 D CB 0.557 41.335 40.800 -0.036 0.000 1.261 150 D HN 0.133 nan 8.370 nan 0.000 0.516 151 P HA 0.044 nan 4.420 nan 0.000 0.215 151 P C 0.945 178.254 177.300 0.015 0.000 1.163 151 P CA 2.081 65.209 63.100 0.046 0.000 0.894 151 P CB 0.260 32.046 31.700 0.144 0.000 0.791 152 G N -3.629 105.129 108.800 -0.070 0.000 2.163 152 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.213 152 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.213 152 G C -0.056 174.546 174.900 -0.496 0.000 0.991 152 G CA -0.392 44.560 45.100 -0.247 0.000 0.653 152 G HN 0.451 nan 8.290 nan 0.000 0.518 153 H N -0.832 118.162 119.070 -0.126 0.000 2.782 153 H HA 0.280 4.835 4.556 -0.001 0.000 0.347 153 H C -1.941 173.243 175.328 -0.241 0.000 1.038 153 H CA -1.159 54.736 56.048 -0.256 0.000 1.255 153 H CB 2.314 31.759 29.762 -0.528 0.000 1.623 153 H HN -0.049 nan 8.280 nan 0.000 0.525 154 P HA -0.182 nan 4.420 nan 0.000 0.215 154 P C 1.767 178.993 177.300 -0.123 0.000 1.163 154 P CA 1.110 64.160 63.100 -0.085 0.000 0.894 154 P CB 0.512 32.166 31.700 -0.077 0.000 0.791 155 I N -2.249 118.152 120.570 -0.282 0.000 2.194 155 I HA -0.322 3.848 4.170 -0.001 0.000 0.246 155 I C 2.025 177.988 176.117 -0.257 0.000 1.093 155 I CA 1.735 62.781 61.300 -0.423 0.000 1.355 155 I CB -0.237 37.343 38.000 -0.700 0.000 1.046 155 I HN -0.072 nan 8.210 nan 0.000 0.413 156 Y N 0.967 121.089 120.300 -0.297 0.000 2.242 156 Y HA -0.212 4.338 4.550 -0.001 0.000 0.291 156 Y C 2.652 178.559 175.900 0.013 0.000 1.137 156 Y CA 0.914 58.868 58.100 -0.244 0.000 1.181 156 Y CB -1.152 37.128 38.460 -0.299 0.000 0.989 156 Y HN 0.322 nan 8.280 nan 0.000 0.527 157 Q N -0.088 119.802 119.800 0.149 0.000 2.050 157 Q HA -0.225 4.114 4.340 -0.001 0.000 0.202 157 Q C 2.214 178.318 176.000 0.174 0.000 0.980 157 Q CA 1.713 57.596 55.803 0.132 0.000 0.840 157 Q CB -0.202 28.574 28.738 0.065 0.000 0.898 157 Q HN 0.137 nan 8.270 nan 0.000 0.424 158 K N 0.431 120.935 120.400 0.172 0.000 2.032 158 K HA -0.202 4.117 4.320 -0.001 0.000 0.209 158 K C 1.441 178.230 176.600 0.315 0.000 1.048 158 K CA 1.459 57.878 56.287 0.220 0.000 0.927 158 K CB -0.550 32.109 32.500 0.265 0.000 0.712 158 K HN 0.347 nan 8.250 nan 0.000 0.441 159 W N 0.669 122.128 121.300 0.265 0.000 2.335 159 W HA -0.141 4.519 4.660 -0.000 0.000 0.311 159 W C 1.591 178.239 176.519 0.214 0.000 1.213 159 W CA 1.892 59.454 57.345 0.362 0.000 1.274 159 W CB -0.162 29.610 29.460 0.521 0.000 1.148 159 W HN 0.035 nan 8.180 nan 0.000 0.498 160 I N 0.215 121.098 120.570 0.522 0.000 2.252 160 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 160 I C 2.619 178.813 176.117 0.129 0.000 1.102 160 I CA 1.541 63.038 61.300 0.329 0.000 1.385 160 I CB -1.268 36.896 38.000 0.273 0.000 1.064 160 I HN 0.162 nan 8.210 nan 0.000 0.414 161 G N -0.103 108.764 108.800 0.111 0.000 2.443 161 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.219 161 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.219 161 G C 1.635 176.544 174.900 0.016 0.000 1.131 161 G CA 1.228 46.372 45.100 0.074 0.000 0.775 161 G HN 0.271 nan 8.290 nan 0.000 0.547 162 T N 0.289 114.763 114.554 -0.133 0.000 2.668 162 T HA -0.065 4.285 4.350 -0.001 0.000 0.258 162 T C 1.996 176.486 174.700 -0.350 0.000 1.051 162 T CA 1.077 62.987 62.100 -0.317 0.000 1.155 162 T CB -0.323 68.114 68.868 -0.719 0.000 0.864 162 T HN 0.304 nan 8.240 nan 0.000 0.413 163 Y N 0.994 121.122 120.300 -0.286 0.000 2.571 163 Y HA 0.251 4.800 4.550 -0.001 0.000 0.294 163 Y C 2.414 178.360 175.900 0.077 0.000 1.141 163 Y CA 0.013 57.874 58.100 -0.398 0.000 1.308 163 Y CB -0.571 37.515 38.460 -0.623 0.000 1.002 163 Y HN 0.285 nan 8.280 nan 0.000 0.551 164 G N -0.791 108.127 108.800 0.196 0.000 2.921 164 G HA2 0.212 4.172 3.960 -0.001 0.000 0.213 164 G HA3 0.212 4.172 3.960 -0.001 0.000 0.213 164 G C 1.131 176.228 174.900 0.329 0.000 1.143 164 G CA 0.284 45.523 45.100 0.232 0.000 0.764 164 G HN 0.451 nan 8.290 nan 0.000 0.542 165 G N -0.175 108.809 108.800 0.306 0.000 2.744 165 G HA2 0.158 4.118 3.960 -0.001 0.000 0.257 165 G HA3 0.158 4.118 3.960 -0.001 0.000 0.257 165 G C 0.400 175.516 174.900 0.360 0.000 1.244 165 G CA 0.128 45.410 45.100 0.304 0.000 0.916 165 G HN 0.059 nan 8.290 nan 0.000 0.564 166 D N -1.281 119.294 120.400 0.291 0.000 2.216 166 D HA -0.070 4.570 4.640 -0.001 0.000 0.208 166 D C 1.950 178.387 176.300 0.227 0.000 0.960 166 D CA 0.364 54.502 54.000 0.229 0.000 0.861 166 D CB 0.044 40.950 40.800 0.175 0.000 0.985 166 D HN 0.514 nan 8.370 nan 0.000 0.493 167 W N 1.006 122.382 121.300 0.127 0.000 2.317 167 W HA -0.265 4.394 4.660 -0.001 0.000 0.318 167 W C 1.926 178.532 176.519 0.145 0.000 1.227 167 W CA 1.466 58.878 57.345 0.112 0.000 1.269 167 W CB -0.892 28.633 29.460 0.109 0.000 1.155 167 W HN -0.082 nan 8.180 nan 0.000 0.484 168 F N 1.387 121.322 119.950 -0.024 0.000 2.186 168 F HA -0.074 4.452 4.527 -0.001 0.000 0.299 168 F C 2.685 178.371 175.800 -0.190 0.000 1.090 168 F CA 2.049 59.903 58.000 -0.244 0.000 1.307 168 F CB -0.698 38.424 39.000 0.203 0.000 1.019 168 F HN -0.244 nan 8.300 nan 0.000 0.489 169 R N 0.682 121.173 120.500 -0.015 0.000 2.096 169 R HA -0.216 4.124 4.340 -0.001 0.000 0.240 169 R C 2.130 178.191 176.300 -0.399 0.000 1.139 169 R CA 2.218 58.117 56.100 -0.335 0.000 0.952 169 R CB -0.718 29.518 30.300 -0.106 0.000 0.854 169 R HN 0.455 nan 8.270 nan 0.000 0.436 170 Q N -0.465 119.160 119.800 -0.292 0.000 2.046 170 Q HA -0.163 4.177 4.340 -0.001 0.000 0.200 170 Q C 2.197 177.973 176.000 -0.374 0.000 0.975 170 Q CA 1.157 56.794 55.803 -0.276 0.000 0.836 170 Q CB -0.062 28.563 28.738 -0.188 0.000 0.896 170 Q HN 0.317 nan 8.270 nan 0.000 0.428 171 Q N 0.128 119.599 119.800 -0.548 0.000 2.077 171 Q HA -0.157 4.183 4.340 -0.001 0.000 0.206 171 Q C 2.334 177.981 176.000 -0.588 0.000 0.989 171 Q CA 1.347 56.786 55.803 -0.608 0.000 0.853 171 Q CB -0.647 27.580 28.738 -0.852 0.000 0.907 171 Q HN 0.269 nan 8.270 nan 0.000 0.418 172 V N 1.411 120.939 119.914 -0.644 0.000 2.287 172 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 172 V C 2.247 178.066 176.094 -0.458 0.000 1.053 172 V CA 1.974 63.964 62.300 -0.518 0.000 1.027 172 V CB -0.561 31.013 31.823 -0.414 0.000 0.646 172 V HN 0.388 nan 8.190 nan 0.000 0.447 173 E N -0.366 119.585 120.200 -0.415 0.000 2.077 173 E HA -0.270 4.080 4.350 -0.001 0.000 0.193 173 E C 2.317 178.767 176.600 -0.249 0.000 0.989 173 E CA 1.390 57.596 56.400 -0.323 0.000 0.800 173 E CB -0.110 29.438 29.700 -0.254 0.000 0.746 173 E HN 0.705 nan 8.360 nan 0.000 0.452 174 E N 0.566 120.630 120.200 -0.227 0.000 2.051 174 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 174 E C 2.077 178.580 176.600 -0.162 0.000 0.991 174 E CA 0.983 57.295 56.400 -0.146 0.000 0.799 174 E CB 0.164 29.812 29.700 -0.087 0.000 0.748 174 E HN 0.150 nan 8.360 nan 0.000 0.449 175 Q N 0.221 119.862 119.800 -0.266 0.000 2.170 175 Q HA -0.126 4.213 4.340 -0.001 0.000 0.203 175 Q C 2.338 178.248 176.000 -0.149 0.000 0.976 175 Q CA 0.987 56.629 55.803 -0.270 0.000 0.858 175 Q CB -0.144 28.216 28.738 -0.630 0.000 0.907 175 Q HN 0.501 nan 8.270 nan 0.000 0.433 176 I N 1.141 121.570 120.570 -0.235 0.000 2.252 176 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 176 I C 1.776 177.860 176.117 -0.056 0.000 1.102 176 I CA 0.752 61.911 61.300 -0.236 0.000 1.385 176 I CB -0.325 37.371 38.000 -0.507 0.000 1.064 176 I HN 0.170 nan 8.210 nan 0.000 0.414 177 N N 0.983 119.638 118.700 -0.074 0.000 2.120 177 N HA -0.203 4.536 4.740 -0.001 0.000 0.188 177 N C 1.908 177.443 175.510 0.042 0.000 1.024 177 N CA 1.151 54.194 53.050 -0.012 0.000 0.852 177 N CB -0.478 37.991 38.487 -0.031 0.000 1.003 177 N HN 0.330 nan 8.380 nan 0.000 0.424 178 R N 0.046 120.568 120.500 0.036 0.000 2.105 178 R HA -0.113 4.227 4.340 -0.001 0.000 0.239 178 R C 2.145 178.500 176.300 0.092 0.000 1.135 178 R CA 0.989 57.127 56.100 0.064 0.000 0.967 178 R CB -0.408 29.928 30.300 0.061 0.000 0.861 178 R HN 0.161 nan 8.270 nan 0.000 0.442 179 F N 1.649 121.586 119.950 -0.021 0.000 2.069 179 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 179 F C 1.764 177.597 175.800 0.055 0.000 1.113 179 F CA 1.985 59.998 58.000 0.021 0.000 1.214 179 F CB -0.129 38.919 39.000 0.079 0.000 0.978 179 F HN 0.071 nan 8.300 nan 0.000 0.474 180 D N -0.108 120.449 120.400 0.262 0.000 2.224 180 D HA -0.177 4.463 4.640 -0.001 0.000 0.205 180 D C 2.058 178.372 176.300 0.024 0.000 0.965 180 D CA 1.215 55.312 54.000 0.163 0.000 0.852 180 D CB -0.285 40.623 40.800 0.180 0.000 0.947 180 D HN 0.567 nan 8.370 nan 0.000 0.494 181 E N 0.742 120.952 120.200 0.017 0.000 2.047 181 E HA -0.119 4.231 4.350 -0.001 0.000 0.191 181 E C 2.297 178.868 176.600 -0.049 0.000 0.987 181 E CA 0.532 56.930 56.400 -0.003 0.000 0.799 181 E CB -0.056 29.658 29.700 0.023 0.000 0.752 181 E HN 0.167 nan 8.360 nan 0.000 0.449 182 L N 0.515 121.687 121.223 -0.084 0.000 2.056 182 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 182 L C 2.723 179.463 176.870 -0.218 0.000 1.078 182 L CA 1.012 55.773 54.840 -0.131 0.000 0.749 182 L CB -0.513 41.445 42.059 -0.169 0.000 0.901 182 L HN 0.260 nan 8.230 nan 0.000 0.433 183 A N -0.146 122.484 122.820 -0.316 0.000 1.940 183 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 183 A C 2.157 179.549 177.584 -0.320 0.000 1.176 183 A CA 1.819 53.600 52.037 -0.427 0.000 0.631 183 A CB -0.464 18.261 19.000 -0.458 0.000 0.814 183 A HN 0.440 nan 8.150 nan 0.000 0.446 184 E N -0.269 119.822 120.200 -0.181 0.000 2.153 184 E HA -0.110 4.239 4.350 -0.001 0.000 0.194 184 E C 0.697 177.229 176.600 -0.113 0.000 0.988 184 E CA 0.984 57.311 56.400 -0.122 0.000 0.811 184 E CB -0.016 29.650 29.700 -0.058 0.000 0.746 184 E HN 0.538 nan 8.360 nan 0.000 0.466 185 N N -0.017 118.617 118.700 -0.109 0.000 2.238 185 N HA 0.100 4.840 4.740 -0.001 0.000 0.222 185 N C -0.764 174.687 175.510 -0.098 0.000 1.133 185 N CA 0.106 53.106 53.050 -0.083 0.000 0.854 185 N CB 1.152 39.608 38.487 -0.051 0.000 1.041 185 N HN -0.111 nan 8.380 nan 0.000 0.510 186 S N -0.087 115.525 115.700 -0.147 0.000 2.638 186 S HA 0.350 4.820 4.470 -0.001 0.000 0.298 186 S C 0.645 175.159 174.600 -0.144 0.000 1.111 186 S CA -0.731 57.381 58.200 -0.147 0.000 1.027 186 S CB 1.956 65.039 63.200 -0.195 0.000 1.064 186 S HN 0.325 nan 8.310 nan 0.000 0.525 187 T N 0.028 114.516 114.554 -0.110 0.000 2.813 187 T HA 0.215 4.565 4.350 -0.001 0.000 0.297 187 T C 1.013 175.647 174.700 -0.110 0.000 1.036 187 T CA -0.400 61.645 62.100 -0.092 0.000 1.044 187 T CB 0.337 69.168 68.868 -0.061 0.000 0.993 187 T HN 0.492 nan 8.240 nan 0.000 0.535 188 E N 0.497 120.646 120.200 -0.085 0.000 2.118 188 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 188 E C 1.927 178.495 176.600 -0.053 0.000 0.992 188 E CA 1.445 57.799 56.400 -0.076 0.000 0.804 188 E CB -0.277 29.397 29.700 -0.044 0.000 0.741 188 E HN 0.930 nan 8.360 nan 0.000 0.458 189 E N 0.508 120.685 120.200 -0.039 0.000 2.038 189 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 189 E C 2.196 178.781 176.600 -0.025 0.000 1.000 189 E CA 1.246 57.633 56.400 -0.021 0.000 0.803 189 E CB 0.151 29.841 29.700 -0.018 0.000 0.750 189 E HN -0.003 nan 8.360 nan 0.000 0.448 190 V N 1.050 120.933 119.914 -0.051 0.000 2.287 190 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 190 V C 2.450 178.499 176.094 -0.074 0.000 1.053 190 V CA 2.128 64.392 62.300 -0.061 0.000 1.027 190 V CB -0.507 31.264 31.823 -0.088 0.000 0.646 190 V HN 0.270 nan 8.190 nan 0.000 0.447 191 R N -0.052 120.360 120.500 -0.147 0.000 2.091 191 R HA -0.176 4.164 4.340 -0.001 0.000 0.238 191 R C 2.416 178.755 176.300 0.064 0.000 1.136 191 R CA 1.570 57.528 56.100 -0.238 0.000 0.959 191 R CB -0.639 29.349 30.300 -0.519 0.000 0.856 191 R HN 0.555 nan 8.270 nan 0.000 0.437 192 A N 1.220 124.082 122.820 0.069 0.000 1.902 192 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 192 A C 2.003 179.673 177.584 0.142 0.000 1.181 192 A CA 1.247 53.364 52.037 0.134 0.000 0.623 192 A CB -0.273 18.773 19.000 0.075 0.000 0.818 192 A HN 0.014 nan 8.150 nan 0.000 0.443 193 K N -0.516 119.942 120.400 0.096 0.000 2.097 193 K HA -0.018 4.302 4.320 -0.001 0.000 0.206 193 K C 1.964 178.661 176.600 0.161 0.000 1.049 193 K CA 1.513 57.862 56.287 0.103 0.000 0.933 193 K CB -0.429 32.103 32.500 0.053 0.000 0.717 193 K HN 0.625 nan 8.250 nan 0.000 0.442 194 M N 0.181 119.889 119.600 0.181 0.000 2.099 194 M HA -0.165 4.315 4.480 -0.001 0.000 0.262 194 M C 2.271 178.829 176.300 0.430 0.000 1.067 194 M CA 1.609 57.078 55.300 0.283 0.000 1.124 194 M CB -0.255 32.468 32.600 0.206 0.000 1.353 194 M HN -0.011 nan 8.290 nan 0.000 0.410 195 K N 0.487 121.130 120.400 0.404 0.000 2.057 195 K HA -0.221 4.098 4.320 -0.001 0.000 0.207 195 K C 1.907 178.659 176.600 0.253 0.000 1.049 195 K CA 1.616 58.063 56.287 0.267 0.000 0.931 195 K CB -0.084 32.531 32.500 0.191 0.000 0.714 195 K HN 0.315 nan 8.250 nan 0.000 0.440 196 E N 0.476 120.807 120.200 0.219 0.000 2.058 196 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 196 E C 1.674 178.414 176.600 0.234 0.000 0.997 196 E CA 1.653 58.159 56.400 0.177 0.000 0.801 196 E CB -0.050 29.733 29.700 0.138 0.000 0.746 196 E HN 0.437 nan 8.360 nan 0.000 0.450 197 N N -0.580 118.308 118.700 0.314 0.000 2.120 197 N HA -0.173 4.567 4.740 -0.001 0.000 0.188 197 N C 1.778 177.571 175.510 0.472 0.000 1.024 197 N CA 0.938 54.246 53.050 0.431 0.000 0.852 197 N CB -0.214 38.491 38.487 0.363 0.000 1.003 197 N HN 0.119 nan 8.380 nan 0.000 0.424 198 F N 1.842 121.968 119.950 0.294 0.000 2.146 198 F HA -0.100 4.426 4.527 -0.001 0.000 0.298 198 F C 2.012 177.935 175.800 0.204 0.000 1.096 198 F CA 0.892 59.055 58.000 0.271 0.000 1.275 198 F CB -0.460 38.687 39.000 0.245 0.000 1.008 198 F HN -0.230 nan 8.300 nan 0.000 0.480 199 V N 0.770 121.004 119.914 0.533 0.000 2.358 199 V HA -0.287 3.832 4.120 -0.001 0.000 0.246 199 V C 2.511 178.623 176.094 0.031 0.000 1.047 199 V CA 1.981 64.484 62.300 0.339 0.000 1.035 199 V CB -0.560 31.395 31.823 0.220 0.000 0.658 199 V HN 0.351 nan 8.190 nan 0.000 0.452 200 I N -0.087 120.456 120.570 -0.045 0.000 2.179 200 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 200 I C 2.560 178.514 176.117 -0.272 0.000 1.088 200 I CA 1.646 62.770 61.300 -0.293 0.000 1.357 200 I CB -0.408 37.371 38.000 -0.368 0.000 1.051 200 I HN 0.267 nan 8.210 nan 0.000 0.409 201 S N 0.244 115.916 115.700 -0.047 0.000 2.382 201 S HA -0.154 4.316 4.470 -0.001 0.000 0.228 201 S C 2.201 176.686 174.600 -0.191 0.000 1.027 201 S CA 1.481 59.677 58.200 -0.007 0.000 0.991 201 S CB -0.157 63.205 63.200 0.270 0.000 0.823 201 S HN 0.376 nan 8.310 nan 0.000 0.469 202 S N 0.576 116.231 115.700 -0.074 0.000 2.359 202 S HA -0.151 4.319 4.470 -0.001 0.000 0.224 202 S C 1.633 176.169 174.600 -0.107 0.000 1.035 202 S CA 1.494 59.708 58.200 0.024 0.000 1.018 202 S CB -0.515 62.932 63.200 0.413 0.000 0.876 202 S HN 0.686 nan 8.310 nan 0.000 0.448 203 Y N 1.209 121.164 120.300 -0.574 0.000 2.128 203 Y HA -0.257 4.293 4.550 -0.001 0.000 0.284 203 Y C 1.996 177.522 175.900 -0.623 0.000 1.154 203 Y CA 1.517 58.970 58.100 -1.077 0.000 1.149 203 Y CB -0.766 36.771 38.460 -1.538 0.000 0.976 203 Y HN 0.219 nan 8.280 nan 0.000 0.505 204 Y N 1.091 120.958 120.300 -0.721 0.000 2.274 204 Y HA -0.200 4.350 4.550 -0.001 0.000 0.290 204 Y C 2.470 177.923 175.900 -0.745 0.000 1.145 204 Y CA 1.655 59.233 58.100 -0.871 0.000 1.203 204 Y CB -0.481 37.243 38.460 -1.226 0.000 0.984 204 Y HN 0.215 nan 8.280 nan 0.000 0.533 205 E N -0.923 118.954 120.200 -0.537 0.000 2.051 205 E HA -0.265 4.085 4.350 -0.001 0.000 0.192 205 E C 2.070 178.361 176.600 -0.514 0.000 0.991 205 E CA 1.399 57.511 56.400 -0.481 0.000 0.799 205 E CB -0.904 28.587 29.700 -0.349 0.000 0.748 205 E HN 0.602 nan 8.360 nan 0.000 0.449 206 Y N 2.181 122.301 120.300 -0.300 0.000 2.165 206 Y HA -0.252 4.297 4.550 -0.001 0.000 0.286 206 Y C 2.321 178.166 175.900 -0.091 0.000 1.155 206 Y CA 1.833 59.929 58.100 -0.006 0.000 1.164 206 Y CB -0.052 38.541 38.460 0.221 0.000 0.978 206 Y HN -0.019 nan 8.280 nan 0.000 0.513 207 Q N -0.639 118.990 119.800 -0.285 0.000 2.124 207 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 207 Q C 2.274 178.134 176.000 -0.232 0.000 0.977 207 Q CA 1.622 57.256 55.803 -0.282 0.000 0.850 207 Q CB -0.986 27.542 28.738 -0.349 0.000 0.901 207 Q HN 0.611 nan 8.270 nan 0.000 0.429 208 F N -0.318 119.381 119.950 -0.418 0.000 2.126 208 F HA -0.246 4.280 4.527 -0.001 0.000 0.299 208 F C 1.797 177.330 175.800 -0.445 0.000 1.096 208 F CA 1.445 59.211 58.000 -0.391 0.000 1.255 208 F CB -0.289 38.421 39.000 -0.483 0.000 0.997 208 F HN 0.111 nan 8.300 nan 0.000 0.479 209 W N -0.219 120.883 121.300 -0.331 0.000 2.335 209 W HA -0.122 4.538 4.660 -0.001 0.000 0.311 209 W C 2.673 178.750 176.519 -0.736 0.000 1.213 209 W CA 0.821 57.679 57.345 -0.811 0.000 1.274 209 W CB -1.264 27.483 29.460 -1.189 0.000 1.148 209 W HN 0.066 nan 8.180 nan 0.000 0.498 210 G N 0.465 109.102 108.800 -0.272 0.000 2.418 210 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.217 210 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.217 210 G C 1.459 176.340 174.900 -0.031 0.000 1.158 210 G CA 1.076 46.195 45.100 0.032 0.000 0.771 210 G HN 0.235 nan 8.290 nan 0.000 0.545 211 M N 1.056 120.562 119.600 -0.158 0.000 2.108 211 M HA -0.018 4.461 4.480 -0.001 0.000 0.261 211 M C 2.587 178.774 176.300 -0.188 0.000 1.066 211 M CA 2.027 57.217 55.300 -0.184 0.000 1.107 211 M CB -0.205 32.230 32.600 -0.276 0.000 1.356 211 M HN 0.254 nan 8.290 nan 0.000 0.406 212 A N -0.908 121.790 122.820 -0.204 0.000 1.970 212 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 212 A C 1.855 179.442 177.584 0.006 0.000 1.170 212 A CA 0.891 52.873 52.037 -0.091 0.000 0.645 212 A CB -1.065 17.764 19.000 -0.284 0.000 0.816 212 A HN 0.708 nan 8.150 nan 0.000 0.447 213 Y N 0.435 120.705 120.300 -0.050 0.000 2.293 213 Y HA -0.067 4.482 4.550 -0.001 0.000 0.291 213 Y C 2.183 178.068 175.900 -0.026 0.000 1.137 213 Y CA 1.636 59.811 58.100 0.125 0.000 1.202 213 Y CB -0.086 38.505 38.460 0.218 0.000 0.990 213 Y HN 0.259 nan 8.280 nan 0.000 0.537 214 R N 0.046 120.489 120.500 -0.095 0.000 2.334 214 R HA 0.100 4.440 4.340 -0.001 0.000 0.216 214 R C 0.244 176.334 176.300 -0.351 0.000 0.905 214 R CA 0.210 56.190 56.100 -0.200 0.000 1.064 214 R CB 0.117 30.352 30.300 -0.108 0.000 1.046 214 R HN 0.043 nan 8.270 nan 0.000 0.508 215 K N 1.472 121.490 120.400 -0.636 0.000 3.071 215 K HA -0.234 4.086 4.320 -0.001 0.000 0.265 215 K C -0.531 175.616 176.600 -0.754 0.000 1.060 215 K CA 0.656 56.213 56.287 -1.216 0.000 0.767 215 K CB -1.284 30.849 32.500 -0.612 0.000 1.241 215 K HN 0.434 nan 8.250 nan 0.000 0.486 216 E N 0.330 120.234 120.200 -0.493 0.000 2.696 216 E HA 0.001 4.351 4.350 -0.001 0.000 0.270 216 E C 0.601 177.156 176.600 -0.076 0.000 0.958 216 E CA 0.977 57.257 56.400 -0.200 0.000 0.964 216 E CB 0.377 29.977 29.700 -0.165 0.000 0.948 216 E HN 0.403 nan 8.360 nan 0.000 0.472 217 G N 2.584 111.328 108.800 -0.094 0.000 3.015 217 G HA2 0.276 4.236 3.960 -0.001 0.000 0.281 217 G HA3 0.276 4.236 3.960 -0.001 0.000 0.281 217 G C -0.724 174.107 174.900 -0.114 0.000 1.386 217 G CA -0.679 44.399 45.100 -0.036 0.000 0.959 217 G HN 0.743 nan 8.290 nan 0.000 0.522 218 W N -0.335 120.947 121.300 -0.030 0.000 2.523 218 W HA 0.156 4.816 4.660 -0.001 0.000 0.278 218 W C 2.681 179.187 176.519 -0.021 0.000 1.236 218 W CA 1.028 58.354 57.345 -0.032 0.000 1.306 218 W CB 0.023 29.449 29.460 -0.057 0.000 1.101 218 W HN 0.393 nan 8.180 nan 0.000 0.577 219 S N -0.089 115.720 115.700 0.181 0.000 2.453 219 S HA -0.090 4.380 4.470 -0.001 0.000 0.231 219 S C 0.312 174.946 174.600 0.056 0.000 1.005 219 S CA 0.560 58.821 58.200 0.102 0.000 0.949 219 S CB -0.639 62.604 63.200 0.072 0.000 0.774 219 S HN 0.104 nan 8.310 nan 0.000 0.510 220 D N 0.000 120.419 120.400 0.031 0.000 6.856 220 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 220 D CA 0.000 54.001 54.000 0.002 0.000 0.868 220 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 220 D HN 0.000 nan 8.370 nan 0.000 0.683