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 1na0_1_A DATA FIRST_RESID 7 DATA SEQUENCE NSAEAWYNLG NAYYKQGDYD EAIEYYQKAL ELDPNNAEAW YNLGNAYYKQ DATA SEQUENCE GDYDEAIEYY QKALELDPNN AEAWYNLGNA YYKQGDYDEA IEYYQKALEL DATA SEQUENCE DPNNAEAKQN LGNAKQKQG 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.531 175.510 0.035 0.000 1.280 7 N CA 0.000 53.070 53.050 0.033 0.000 0.885 7 N CB 0.000 38.505 38.487 0.031 0.000 1.341 8 S N 0.634 116.363 115.700 0.049 0.000 2.419 8 S HA 0.057 4.524 4.470 -0.005 0.000 0.233 8 S C 1.707 176.420 174.600 0.189 0.000 1.016 8 S CA 1.542 59.778 58.200 0.060 0.000 0.974 8 S CB -0.484 62.786 63.200 0.117 0.000 0.786 8 S HN 0.603 nan 8.310 nan 0.000 0.492 9 A N 1.510 124.442 122.820 0.187 0.000 1.877 9 A HA -0.142 4.175 4.320 -0.005 0.000 0.216 9 A C 2.005 179.720 177.584 0.219 0.000 1.186 9 A CA 1.375 53.541 52.037 0.215 0.000 0.620 9 A CB -0.532 18.532 19.000 0.106 0.000 0.822 9 A HN 0.511 nan 8.150 nan 0.000 0.443 10 E N -0.381 119.907 120.200 0.147 0.000 2.085 10 E HA -0.163 4.184 4.350 -0.005 0.000 0.194 10 E C 2.359 179.062 176.600 0.171 0.000 0.994 10 E CA 0.957 57.463 56.400 0.176 0.000 0.801 10 E CB -0.287 29.480 29.700 0.111 0.000 0.743 10 E HN 0.614 nan 8.360 nan 0.000 0.453 11 A N 0.677 123.528 122.820 0.053 0.000 1.883 11 A HA -0.194 4.122 4.320 -0.005 0.000 0.217 11 A C 1.824 179.352 177.584 -0.093 0.000 1.186 11 A CA 1.343 53.326 52.037 -0.090 0.000 0.624 11 A CB -1.100 17.747 19.000 -0.255 0.000 0.822 11 A HN 0.374 nan 8.150 nan 0.000 0.444 12 W N -1.858 119.454 121.300 0.020 0.000 2.358 12 W HA -0.160 4.496 4.660 -0.006 0.000 0.303 12 W C 2.206 178.771 176.519 0.076 0.000 1.208 12 W CA 1.195 58.544 57.345 0.006 0.000 1.274 12 W CB -0.547 28.926 29.460 0.022 0.000 1.138 12 W HN 0.535 nan 8.180 nan 0.000 0.515 13 Y N 1.998 122.458 120.300 0.267 0.000 2.165 13 Y HA -0.299 4.247 4.550 -0.006 0.000 0.286 13 Y C 2.098 178.114 175.900 0.194 0.000 1.155 13 Y CA 2.022 60.272 58.100 0.249 0.000 1.164 13 Y CB -0.916 37.661 38.460 0.196 0.000 0.978 13 Y HN -0.134 nan 8.280 nan 0.000 0.513 14 N N 0.427 119.145 118.700 0.031 0.000 2.120 14 N HA -0.182 4.555 4.740 -0.005 0.000 0.188 14 N C 1.967 177.435 175.510 -0.069 0.000 1.024 14 N CA 1.709 54.706 53.050 -0.089 0.000 0.852 14 N CB -0.602 37.882 38.487 -0.005 0.000 1.003 14 N HN 0.423 nan 8.380 nan 0.000 0.424 15 L N 0.237 121.447 121.223 -0.021 0.000 2.056 15 L HA -0.033 4.304 4.340 -0.005 0.000 0.207 15 L C 2.414 179.393 176.870 0.181 0.000 1.078 15 L CA 1.149 56.018 54.840 0.049 0.000 0.749 15 L CB -0.781 41.198 42.059 -0.134 0.000 0.901 15 L HN 0.195 nan 8.230 nan 0.000 0.433 16 G N -0.188 108.606 108.800 -0.009 0.000 2.476 16 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.218 16 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.218 16 G C 1.311 176.018 174.900 -0.323 0.000 1.164 16 G CA 1.257 46.062 45.100 -0.491 0.000 0.768 16 G HN 0.446 nan 8.290 nan 0.000 0.560 17 N N 0.735 119.337 118.700 -0.162 0.000 2.069 17 N HA -0.100 4.636 4.740 -0.005 0.000 0.191 17 N C 2.607 178.185 175.510 0.114 0.000 1.031 17 N CA 0.872 53.954 53.050 0.053 0.000 0.852 17 N CB -0.170 38.247 38.487 -0.115 0.000 1.018 17 N HN 0.368 nan 8.380 nan 0.000 0.423 18 A N 0.510 123.361 122.820 0.051 0.000 1.902 18 A HA -0.164 4.153 4.320 -0.005 0.000 0.217 18 A C 1.709 179.261 177.584 -0.053 0.000 1.181 18 A CA 1.264 53.291 52.037 -0.016 0.000 0.623 18 A CB -0.877 18.079 19.000 -0.073 0.000 0.818 18 A HN 0.352 nan 8.150 nan 0.000 0.443 19 Y N -2.329 117.986 120.300 0.023 0.000 2.263 19 Y HA -0.151 4.396 4.550 -0.005 0.000 0.292 19 Y C 2.295 178.191 175.900 -0.006 0.000 1.130 19 Y CA 1.460 59.565 58.100 0.007 0.000 1.179 19 Y CB -0.642 37.850 38.460 0.052 0.000 0.998 19 Y HN 0.506 nan 8.280 nan 0.000 0.532 20 Y N 1.301 121.654 120.300 0.088 0.000 2.128 20 Y HA -0.274 4.272 4.550 -0.006 0.000 0.284 20 Y C 2.079 178.041 175.900 0.103 0.000 1.154 20 Y CA 1.776 59.967 58.100 0.152 0.000 1.149 20 Y CB -0.377 38.237 38.460 0.257 0.000 0.976 20 Y HN -0.048 nan 8.280 nan 0.000 0.505 21 K N -0.248 120.162 120.400 0.017 0.000 2.209 21 K HA -0.200 4.117 4.320 -0.005 0.000 0.204 21 K C 1.784 178.292 176.600 -0.153 0.000 1.048 21 K CA 1.746 57.982 56.287 -0.085 0.000 0.940 21 K CB -0.168 32.341 32.500 0.015 0.000 0.729 21 K HN 0.498 nan 8.250 nan 0.000 0.451 22 Q N -0.704 118.997 119.800 -0.165 0.000 2.403 22 Q HA 0.091 4.428 4.340 -0.005 0.000 0.203 22 Q C 0.694 176.536 176.000 -0.262 0.000 0.932 22 Q CA 0.413 56.103 55.803 -0.189 0.000 0.945 22 Q CB 0.849 29.466 28.738 -0.201 0.000 1.045 22 Q HN 0.460 nan 8.270 nan 0.000 0.511 23 G N 1.495 110.053 108.800 -0.404 0.000 2.143 23 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.248 23 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.248 23 G C -0.221 174.144 174.900 -0.891 0.000 0.991 23 G CA 0.257 44.884 45.100 -0.789 0.000 0.689 23 G HN 0.362 nan 8.290 nan 0.000 0.522 24 D N -0.063 120.061 120.400 -0.460 0.000 2.558 24 D HA 0.360 4.997 4.640 -0.005 0.000 0.221 24 D C 1.393 177.582 176.300 -0.184 0.000 1.143 24 D CA -0.595 53.258 54.000 -0.246 0.000 1.010 24 D CB -0.415 40.411 40.800 0.043 0.000 1.068 24 D HN 0.506 nan 8.370 nan 0.000 0.511 25 Y N 0.401 120.684 120.300 -0.028 0.000 2.200 25 Y HA -0.158 4.389 4.550 -0.006 0.000 0.290 25 Y C 2.090 177.894 175.900 -0.160 0.000 1.137 25 Y CA 0.278 58.351 58.100 -0.046 0.000 1.163 25 Y CB 0.209 38.645 38.460 -0.039 0.000 0.988 25 Y HN 0.205 nan 8.280 nan 0.000 0.518 26 D N 0.206 120.582 120.400 -0.040 0.000 2.123 26 D HA -0.159 4.478 4.640 -0.005 0.000 0.196 26 D C 1.960 178.081 176.300 -0.297 0.000 0.992 26 D CA 1.299 55.210 54.000 -0.149 0.000 0.833 26 D CB -0.116 40.618 40.800 -0.110 0.000 0.954 26 D HN 0.398 nan 8.370 nan 0.000 0.455 27 E N 0.584 120.567 120.200 -0.361 0.000 2.046 27 E HA -0.072 4.275 4.350 -0.005 0.000 0.190 27 E C 2.177 178.127 176.600 -1.084 0.000 0.982 27 E CA 0.784 56.705 56.400 -0.798 0.000 0.800 27 E CB -0.363 28.948 29.700 -0.649 0.000 0.756 27 E HN 0.189 nan 8.360 nan 0.000 0.449 28 A N 1.544 124.068 122.820 -0.492 0.000 1.917 28 A HA -0.197 4.120 4.320 -0.005 0.000 0.219 28 A C 2.347 179.668 177.584 -0.438 0.000 1.182 28 A CA 1.371 53.170 52.037 -0.398 0.000 0.633 28 A CB -0.785 18.218 19.000 0.004 0.000 0.819 28 A HN 0.175 nan 8.150 nan 0.000 0.448 29 I N -0.974 119.419 120.570 -0.295 0.000 2.179 29 I HA -0.267 3.900 4.170 -0.005 0.000 0.242 29 I C 2.546 178.501 176.117 -0.270 0.000 1.088 29 I CA 1.850 63.002 61.300 -0.248 0.000 1.357 29 I CB -0.314 37.442 38.000 -0.407 0.000 1.051 29 I HN 0.500 nan 8.210 nan 0.000 0.409 30 E N 0.542 120.499 120.200 -0.405 0.000 2.070 30 E HA -0.262 4.084 4.350 -0.005 0.000 0.197 30 E C 2.103 178.554 176.600 -0.249 0.000 1.004 30 E CA 1.940 58.125 56.400 -0.359 0.000 0.805 30 E CB -0.136 29.304 29.700 -0.434 0.000 0.744 30 E HN 0.455 nan 8.360 nan 0.000 0.451 31 Y N -0.984 119.179 120.300 -0.228 0.000 2.220 31 Y HA -0.087 4.460 4.550 -0.005 0.000 0.291 31 Y C 2.125 177.950 175.900 -0.125 0.000 1.129 31 Y CA 0.781 58.796 58.100 -0.142 0.000 1.161 31 Y CB -1.215 37.231 38.460 -0.024 0.000 0.997 31 Y HN 0.204 nan 8.280 nan 0.000 0.522 32 Y N 0.459 120.769 120.300 0.017 0.000 2.181 32 Y HA -0.282 4.265 4.550 -0.005 0.000 0.288 32 Y C 2.517 178.287 175.900 -0.218 0.000 1.146 32 Y CA 1.199 59.259 58.100 -0.066 0.000 1.164 32 Y CB -0.373 38.011 38.460 -0.128 0.000 0.982 32 Y HN 0.156 nan 8.280 nan 0.000 0.515 33 Q N 0.181 119.914 119.800 -0.112 0.000 2.084 33 Q HA -0.182 4.154 4.340 -0.005 0.000 0.202 33 Q C 2.169 178.007 176.000 -0.271 0.000 0.978 33 Q CA 1.084 56.755 55.803 -0.220 0.000 0.844 33 Q CB -0.070 28.558 28.738 -0.184 0.000 0.898 33 Q HN 0.295 nan 8.270 nan 0.000 0.426 34 K N 0.489 120.662 120.400 -0.378 0.000 2.063 34 K HA -0.126 4.191 4.320 -0.005 0.000 0.208 34 K C 2.048 178.400 176.600 -0.414 0.000 1.048 34 K CA 1.295 57.194 56.287 -0.647 0.000 0.928 34 K CB -0.436 31.110 32.500 -1.591 0.000 0.713 34 K HN 0.193 nan 8.250 nan 0.000 0.442 35 A N 1.348 124.076 122.820 -0.154 0.000 1.877 35 A HA -0.121 4.196 4.320 -0.005 0.000 0.216 35 A C 2.326 179.858 177.584 -0.086 0.000 1.186 35 A CA 1.312 53.378 52.037 0.048 0.000 0.620 35 A CB -0.649 18.487 19.000 0.227 0.000 0.822 35 A HN 0.203 nan 8.150 nan 0.000 0.443 36 L N -0.815 120.276 121.223 -0.220 0.000 2.217 36 L HA -0.134 4.203 4.340 -0.005 0.000 0.211 36 L C 2.403 179.157 176.870 -0.194 0.000 1.107 36 L CA 1.072 55.707 54.840 -0.341 0.000 0.783 36 L CB -0.499 41.113 42.059 -0.745 0.000 0.919 36 L HN 0.451 nan 8.230 nan 0.000 0.442 37 E N 0.251 120.353 120.200 -0.164 0.000 2.160 37 E HA -0.218 4.129 4.350 -0.005 0.000 0.195 37 E C 2.176 178.746 176.600 -0.050 0.000 0.991 37 E CA 1.163 57.505 56.400 -0.096 0.000 0.810 37 E CB -0.027 29.597 29.700 -0.127 0.000 0.742 37 E HN 0.493 nan 8.360 nan 0.000 0.466 38 L N -0.273 120.922 121.223 -0.046 0.000 2.298 38 L HA 0.070 4.407 4.340 -0.005 0.000 0.209 38 L C 0.595 177.470 176.870 0.009 0.000 1.084 38 L CA 0.277 55.119 54.840 0.004 0.000 0.816 38 L CB 0.499 42.589 42.059 0.051 0.000 0.967 38 L HN -0.005 nan 8.230 nan 0.000 0.460 39 D N -0.204 120.188 120.400 -0.014 0.000 2.364 39 D HA 0.154 4.791 4.640 -0.005 0.000 0.251 39 D C -2.090 174.196 176.300 -0.024 0.000 1.282 39 D CA -1.729 52.266 54.000 -0.009 0.000 0.927 39 D CB 1.339 42.130 40.800 -0.015 0.000 1.267 39 D HN -0.149 nan 8.370 nan 0.000 0.531 40 P HA 0.064 nan 4.420 nan 0.000 0.245 40 P C 0.276 177.761 177.300 0.308 0.000 1.212 40 P CA 0.147 63.347 63.100 0.166 0.000 0.774 40 P CB 0.382 32.227 31.700 0.242 0.000 0.999 41 N N 0.025 118.817 118.700 0.154 0.000 2.336 41 N HA -0.012 4.725 4.740 -0.005 0.000 0.189 41 N C 0.444 176.018 175.510 0.107 0.000 1.113 41 N CA 0.153 53.292 53.050 0.148 0.000 0.858 41 N CB -0.328 38.206 38.487 0.077 0.000 0.970 41 N HN 0.095 nan 8.380 nan 0.000 0.471 42 N N 1.690 120.410 118.700 0.033 0.000 2.448 42 N HA 0.133 4.870 4.740 -0.005 0.000 0.250 42 N C 0.857 176.384 175.510 0.028 0.000 1.136 42 N CA -0.129 52.874 53.050 -0.079 0.000 0.953 42 N CB 0.806 39.137 38.487 -0.260 0.000 1.251 42 N HN 0.061 nan 8.380 nan 0.000 0.502 43 A N 3.868 126.748 122.820 0.100 0.000 1.940 43 A HA -0.119 4.198 4.320 -0.005 0.000 0.219 43 A C 1.843 179.519 177.584 0.152 0.000 1.176 43 A CA 1.125 53.273 52.037 0.185 0.000 0.631 43 A CB -0.173 18.875 19.000 0.080 0.000 0.814 43 A HN 0.641 nan 8.150 nan 0.000 0.446 44 E N -0.233 119.988 120.200 0.035 0.000 2.152 44 E HA -0.045 4.302 4.350 -0.005 0.000 0.192 44 E C 2.303 178.940 176.600 0.061 0.000 0.983 44 E CA 1.021 57.483 56.400 0.104 0.000 0.818 44 E CB -0.436 29.327 29.700 0.105 0.000 0.758 44 E HN 0.588 nan 8.360 nan 0.000 0.467 45 A N 0.231 122.967 122.820 -0.140 0.000 1.898 45 A HA -0.151 4.166 4.320 -0.005 0.000 0.216 45 A C 2.026 179.404 177.584 -0.344 0.000 1.181 45 A CA 1.066 52.958 52.037 -0.242 0.000 0.620 45 A CB -1.074 17.759 19.000 -0.280 0.000 0.819 45 A HN 0.290 nan 8.150 nan 0.000 0.442 46 W N -1.684 119.547 121.300 -0.114 0.000 2.358 46 W HA -0.190 4.467 4.660 -0.006 0.000 0.303 46 W C 2.192 178.696 176.519 -0.024 0.000 1.208 46 W CA 1.278 58.580 57.345 -0.072 0.000 1.274 46 W CB -0.580 28.888 29.460 0.013 0.000 1.138 46 W HN 0.533 nan 8.180 nan 0.000 0.515 47 Y N 1.451 121.830 120.300 0.130 0.000 2.145 47 Y HA -0.236 4.310 4.550 -0.006 0.000 0.286 47 Y C 1.814 177.710 175.900 -0.006 0.000 1.145 47 Y CA 2.188 60.368 58.100 0.133 0.000 1.148 47 Y CB -1.066 37.439 38.460 0.075 0.000 0.981 47 Y HN -0.023 nan 8.280 nan 0.000 0.507 48 N N -0.414 118.024 118.700 -0.437 0.000 2.270 48 N HA -0.130 4.607 4.740 -0.005 0.000 0.181 48 N C 1.658 176.717 175.510 -0.750 0.000 1.016 48 N CA 0.796 53.359 53.050 -0.812 0.000 0.870 48 N CB -0.202 37.756 38.487 -0.882 0.000 0.979 48 N HN 0.278 nan 8.380 nan 0.000 0.431 49 L N 1.091 121.918 121.223 -0.659 0.000 2.017 49 L HA 0.001 4.338 4.340 -0.005 0.000 0.208 49 L C 2.158 178.990 176.870 -0.064 0.000 1.073 49 L CA 1.665 56.330 54.840 -0.292 0.000 0.745 49 L CB -1.175 40.688 42.059 -0.327 0.000 0.894 49 L HN 0.119 nan 8.230 nan 0.000 0.432 50 G N -0.761 107.984 108.800 -0.091 0.000 2.476 50 G HA2 -0.373 3.584 3.960 -0.005 0.000 0.218 50 G HA3 -0.373 3.584 3.960 -0.005 0.000 0.218 50 G C 1.422 176.129 174.900 -0.321 0.000 1.164 50 G CA 1.216 46.117 45.100 -0.333 0.000 0.768 50 G HN 0.607 nan 8.290 nan 0.000 0.560 51 N N 0.785 119.364 118.700 -0.203 0.000 2.120 51 N HA -0.023 4.714 4.740 -0.005 0.000 0.188 51 N C 2.547 178.095 175.510 0.064 0.000 1.024 51 N CA 0.904 53.941 53.050 -0.022 0.000 0.852 51 N CB -0.170 38.205 38.487 -0.187 0.000 1.003 51 N HN 0.378 nan 8.380 nan 0.000 0.424 52 A N 0.477 123.299 122.820 0.003 0.000 1.898 52 A HA -0.135 4.182 4.320 -0.005 0.000 0.216 52 A C 1.734 179.208 177.584 -0.184 0.000 1.181 52 A CA 1.105 53.136 52.037 -0.010 0.000 0.620 52 A CB -0.933 18.140 19.000 0.123 0.000 0.819 52 A HN 0.339 nan 8.150 nan 0.000 0.442 53 Y N -2.165 118.096 120.300 -0.066 0.000 2.181 53 Y HA -0.260 4.287 4.550 -0.006 0.000 0.288 53 Y C 2.342 178.162 175.900 -0.133 0.000 1.146 53 Y CA 1.948 59.994 58.100 -0.091 0.000 1.164 53 Y CB -0.549 37.883 38.460 -0.047 0.000 0.982 53 Y HN 0.499 nan 8.280 nan 0.000 0.515 54 Y N 1.235 121.523 120.300 -0.021 0.000 2.128 54 Y HA -0.286 4.261 4.550 -0.005 0.000 0.284 54 Y C 2.116 177.985 175.900 -0.051 0.000 1.154 54 Y CA 1.581 59.698 58.100 0.028 0.000 1.149 54 Y CB -0.070 38.489 38.460 0.164 0.000 0.976 54 Y HN -0.131 nan 8.280 nan 0.000 0.505 55 K N 0.367 120.795 120.400 0.047 0.000 2.360 55 K HA -0.149 4.167 4.320 -0.005 0.000 0.201 55 K C 1.581 178.038 176.600 -0.238 0.000 1.046 55 K CA 1.216 57.393 56.287 -0.182 0.000 0.945 55 K CB -0.302 31.799 32.500 -0.666 0.000 0.750 55 K HN 0.608 nan 8.250 nan 0.000 0.464 56 Q N -0.441 119.211 119.800 -0.247 0.000 2.444 56 Q HA 0.051 4.388 4.340 -0.005 0.000 0.206 56 Q C 0.616 176.482 176.000 -0.224 0.000 0.948 56 Q CA 0.440 56.156 55.803 -0.145 0.000 0.946 56 Q CB 0.340 29.019 28.738 -0.099 0.000 1.027 56 Q HN 0.472 nan 8.270 nan 0.000 0.513 57 G N 1.812 110.361 108.800 -0.418 0.000 2.153 57 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.252 57 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.252 57 G C -0.408 173.848 174.900 -1.075 0.000 0.994 57 G CA 0.213 44.822 45.100 -0.818 0.000 0.698 57 G HN 0.299 nan 8.290 nan 0.000 0.521 58 D N 0.030 120.019 120.400 -0.685 0.000 2.557 58 D HA 0.398 5.035 4.640 -0.005 0.000 0.236 58 D C 1.150 177.214 176.300 -0.393 0.000 1.154 58 D CA -0.453 53.300 54.000 -0.410 0.000 0.985 58 D CB -0.138 40.633 40.800 -0.049 0.000 1.010 58 D HN 0.485 nan 8.370 nan 0.000 0.516 59 Y N 0.564 120.770 120.300 -0.158 0.000 2.314 59 Y HA -0.182 4.365 4.550 -0.005 0.000 0.293 59 Y C 2.145 177.922 175.900 -0.205 0.000 1.129 59 Y CA 0.488 58.480 58.100 -0.179 0.000 1.201 59 Y CB 0.100 38.451 38.460 -0.182 0.000 0.999 59 Y HN 0.192 nan 8.280 nan 0.000 0.541 60 D N 0.114 120.458 120.400 -0.093 0.000 2.117 60 D HA -0.173 4.464 4.640 -0.005 0.000 0.198 60 D C 1.508 177.628 176.300 -0.300 0.000 0.982 60 D CA 1.309 55.201 54.000 -0.179 0.000 0.828 60 D CB -0.565 40.145 40.800 -0.151 0.000 0.967 60 D HN 0.277 nan 8.370 nan 0.000 0.464 61 E N 0.907 120.882 120.200 -0.375 0.000 2.072 61 E HA -0.089 4.258 4.350 -0.005 0.000 0.191 61 E C 2.293 178.575 176.600 -0.531 0.000 0.985 61 E CA 1.147 57.170 56.400 -0.628 0.000 0.801 61 E CB -0.478 28.586 29.700 -1.061 0.000 0.750 61 E HN 0.407 nan 8.360 nan 0.000 0.452 62 A N 1.714 124.356 122.820 -0.296 0.000 1.873 62 A HA -0.213 4.104 4.320 -0.005 0.000 0.218 62 A C 2.366 179.692 177.584 -0.430 0.000 1.193 62 A CA 1.548 53.389 52.037 -0.326 0.000 0.629 62 A CB -0.880 18.074 19.000 -0.078 0.000 0.826 62 A HN 0.189 nan 8.150 nan 0.000 0.447 63 I N -0.674 119.746 120.570 -0.250 0.000 2.194 63 I HA -0.316 3.851 4.170 -0.005 0.000 0.246 63 I C 2.616 178.588 176.117 -0.242 0.000 1.093 63 I CA 2.010 63.187 61.300 -0.204 0.000 1.355 63 I CB -0.370 37.417 38.000 -0.356 0.000 1.046 63 I HN 0.604 nan 8.210 nan 0.000 0.413 64 E N 0.555 120.511 120.200 -0.407 0.000 2.058 64 E HA -0.249 4.098 4.350 -0.005 0.000 0.194 64 E C 2.190 178.536 176.600 -0.423 0.000 0.997 64 E CA 1.658 57.762 56.400 -0.493 0.000 0.801 64 E CB -0.178 29.062 29.700 -0.767 0.000 0.746 64 E HN 0.574 nan 8.360 nan 0.000 0.450 65 Y N -1.393 118.821 120.300 -0.143 0.000 2.365 65 Y HA -0.088 4.458 4.550 -0.006 0.000 0.293 65 Y C 2.004 177.909 175.900 0.009 0.000 1.119 65 Y CA 0.673 58.761 58.100 -0.019 0.000 1.203 65 Y CB -0.097 38.405 38.460 0.070 0.000 1.026 65 Y HN 0.122 nan 8.280 nan 0.000 0.549 66 Y N 0.457 120.797 120.300 0.067 0.000 2.181 66 Y HA -0.331 4.216 4.550 -0.004 0.000 0.288 66 Y C 2.487 178.280 175.900 -0.178 0.000 1.146 66 Y CA 0.967 59.054 58.100 -0.021 0.000 1.164 66 Y CB -0.283 38.141 38.460 -0.061 0.000 0.982 66 Y HN 0.172 nan 8.280 nan 0.000 0.515 67 Q N 0.457 120.228 119.800 -0.048 0.000 2.096 67 Q HA -0.214 4.123 4.340 -0.005 0.000 0.204 67 Q C 2.094 177.956 176.000 -0.230 0.000 0.982 67 Q CA 1.514 57.212 55.803 -0.175 0.000 0.850 67 Q CB -0.133 28.518 28.738 -0.146 0.000 0.901 67 Q HN 0.479 nan 8.270 nan 0.000 0.422 68 K N 0.182 120.413 120.400 -0.283 0.000 2.057 68 K HA -0.088 4.229 4.320 -0.005 0.000 0.206 68 K C 2.157 178.512 176.600 -0.409 0.000 1.050 68 K CA 1.087 57.060 56.287 -0.523 0.000 0.935 68 K CB -0.199 31.638 32.500 -1.105 0.000 0.715 68 K HN 0.133 nan 8.250 nan 0.000 0.439 69 A N 1.613 124.336 122.820 -0.163 0.000 1.940 69 A HA -0.135 4.182 4.320 -0.005 0.000 0.219 69 A C 2.136 179.634 177.584 -0.143 0.000 1.176 69 A CA 1.318 53.347 52.037 -0.013 0.000 0.631 69 A CB -0.590 18.517 19.000 0.178 0.000 0.814 69 A HN 0.167 nan 8.150 nan 0.000 0.446 70 L N -1.043 120.023 121.223 -0.262 0.000 2.240 70 L HA -0.105 4.231 4.340 -0.005 0.000 0.211 70 L C 2.430 179.163 176.870 -0.227 0.000 1.106 70 L CA 0.955 55.558 54.840 -0.395 0.000 0.793 70 L CB -0.382 41.203 42.059 -0.790 0.000 0.927 70 L HN 0.453 nan 8.230 nan 0.000 0.446 71 E N 0.195 120.281 120.200 -0.191 0.000 2.110 71 E HA -0.193 4.154 4.350 -0.005 0.000 0.193 71 E C 2.221 178.772 176.600 -0.081 0.000 0.988 71 E CA 1.066 57.395 56.400 -0.118 0.000 0.804 71 E CB -0.002 29.610 29.700 -0.146 0.000 0.745 71 E HN 0.469 nan 8.360 nan 0.000 0.458 72 L N 0.040 121.209 121.223 -0.091 0.000 2.209 72 L HA 0.001 4.338 4.340 -0.005 0.000 0.207 72 L C 0.794 177.650 176.870 -0.022 0.000 1.094 72 L CA 0.474 55.292 54.840 -0.036 0.000 0.790 72 L CB 0.355 42.415 42.059 0.001 0.000 0.932 72 L HN -0.000 nan 8.230 nan 0.000 0.447 73 D N -0.387 119.984 120.400 -0.049 0.000 2.517 73 D HA 0.143 4.780 4.640 -0.005 0.000 0.263 73 D C -2.004 174.263 176.300 -0.055 0.000 1.233 73 D CA -1.763 52.212 54.000 -0.041 0.000 0.849 73 D CB 1.020 41.788 40.800 -0.054 0.000 1.261 73 D HN -0.116 nan 8.370 nan 0.000 0.516 74 P HA 0.048 nan 4.420 nan 0.000 0.242 74 P C 0.347 177.821 177.300 0.290 0.000 1.197 74 P CA 0.143 63.336 63.100 0.154 0.000 0.765 74 P CB 0.367 32.206 31.700 0.231 0.000 0.936 75 N N 0.078 118.861 118.700 0.137 0.000 2.336 75 N HA -0.012 4.725 4.740 -0.005 0.000 0.189 75 N C 0.429 175.999 175.510 0.100 0.000 1.113 75 N CA 0.200 53.331 53.050 0.135 0.000 0.858 75 N CB -0.371 38.158 38.487 0.069 0.000 0.970 75 N HN 0.092 nan 8.380 nan 0.000 0.471 76 N N 1.529 120.239 118.700 0.015 0.000 2.508 76 N HA 0.146 4.883 4.740 -0.005 0.000 0.253 76 N C 0.847 176.360 175.510 0.005 0.000 1.145 76 N CA -0.139 52.847 53.050 -0.107 0.000 0.973 76 N CB 0.764 39.054 38.487 -0.329 0.000 1.305 76 N HN 0.049 nan 8.380 nan 0.000 0.506 77 A N 3.878 126.764 122.820 0.110 0.000 1.908 77 A HA -0.137 4.180 4.320 -0.005 0.000 0.218 77 A C 1.868 179.556 177.584 0.174 0.000 1.181 77 A CA 1.163 53.325 52.037 0.209 0.000 0.627 77 A CB -0.236 18.834 19.000 0.115 0.000 0.818 77 A HN 0.644 nan 8.150 nan 0.000 0.445 78 E N -0.109 120.124 120.200 0.055 0.000 2.110 78 E HA -0.141 4.206 4.350 -0.005 0.000 0.193 78 E C 2.356 178.982 176.600 0.044 0.000 0.988 78 E CA 1.185 57.654 56.400 0.116 0.000 0.804 78 E CB -0.586 29.183 29.700 0.115 0.000 0.745 78 E HN 0.591 nan 8.360 nan 0.000 0.458 79 A N 0.490 123.153 122.820 -0.261 0.000 1.902 79 A HA -0.175 4.142 4.320 -0.005 0.000 0.217 79 A C 2.056 179.437 177.584 -0.339 0.000 1.181 79 A CA 1.335 53.132 52.037 -0.399 0.000 0.623 79 A CB -1.167 17.475 19.000 -0.597 0.000 0.818 79 A HN 0.319 nan 8.150 nan 0.000 0.443 80 W N -1.623 119.615 121.300 -0.103 0.000 2.358 80 W HA -0.189 4.467 4.660 -0.007 0.000 0.303 80 W C 2.199 178.762 176.519 0.073 0.000 1.208 80 W CA 1.272 58.601 57.345 -0.027 0.000 1.274 80 W CB -0.567 28.929 29.460 0.061 0.000 1.138 80 W HN 0.570 nan 8.180 nan 0.000 0.515 81 Y N 1.873 122.317 120.300 0.239 0.000 2.163 81 Y HA -0.241 4.309 4.550 -0.001 0.000 0.288 81 Y C 2.077 178.069 175.900 0.153 0.000 1.136 81 Y CA 1.967 60.225 58.100 0.263 0.000 1.147 81 Y CB -1.001 37.569 38.460 0.184 0.000 0.987 81 Y HN -0.149 nan 8.280 nan 0.000 0.509 82 N N 0.586 119.096 118.700 -0.316 0.000 2.244 82 N HA -0.156 4.581 4.740 -0.005 0.000 0.183 82 N C 1.883 177.171 175.510 -0.370 0.000 1.016 82 N CA 1.334 54.045 53.050 -0.565 0.000 0.866 82 N CB -0.619 37.469 38.487 -0.665 0.000 0.980 82 N HN 0.427 nan 8.380 nan 0.000 0.430 83 L N 1.282 122.289 121.223 -0.360 0.000 2.017 83 L HA -0.012 4.325 4.340 -0.005 0.000 0.208 83 L C 2.139 179.104 176.870 0.158 0.000 1.073 83 L CA 1.800 56.612 54.840 -0.046 0.000 0.745 83 L CB -1.150 40.795 42.059 -0.190 0.000 0.894 83 L HN 0.139 nan 8.230 nan 0.000 0.432 84 G N -0.922 107.941 108.800 0.106 0.000 2.440 84 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.218 84 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.218 84 G C 1.417 176.279 174.900 -0.062 0.000 1.154 84 G CA 1.167 46.189 45.100 -0.130 0.000 0.767 84 G HN 0.604 nan 8.290 nan 0.000 0.552 85 N N 0.737 119.480 118.700 0.072 0.000 2.142 85 N HA -0.015 4.721 4.740 -0.005 0.000 0.186 85 N C 2.606 178.274 175.510 0.264 0.000 1.023 85 N CA 0.801 53.966 53.050 0.191 0.000 0.852 85 N CB -0.172 38.309 38.487 -0.010 0.000 0.998 85 N HN 0.352 nan 8.380 nan 0.000 0.424 86 A N 0.652 123.654 122.820 0.303 0.000 1.908 86 A HA -0.181 4.136 4.320 -0.005 0.000 0.218 86 A C 1.754 179.323 177.584 -0.025 0.000 1.181 86 A CA 1.275 53.429 52.037 0.195 0.000 0.627 86 A CB -0.993 18.178 19.000 0.285 0.000 0.818 86 A HN 0.375 nan 8.150 nan 0.000 0.445 87 Y N -2.391 117.963 120.300 0.090 0.000 2.242 87 Y HA -0.219 4.328 4.550 -0.006 0.000 0.291 87 Y C 2.323 178.194 175.900 -0.048 0.000 1.137 87 Y CA 1.747 59.861 58.100 0.022 0.000 1.181 87 Y CB -0.492 38.008 38.460 0.066 0.000 0.989 87 Y HN 0.508 nan 8.280 nan 0.000 0.527 88 Y N 1.264 121.607 120.300 0.071 0.000 2.165 88 Y HA -0.289 4.259 4.550 -0.003 0.000 0.286 88 Y C 2.141 178.000 175.900 -0.069 0.000 1.155 88 Y CA 1.554 59.691 58.100 0.060 0.000 1.164 88 Y CB -0.084 38.530 38.460 0.257 0.000 0.978 88 Y HN -0.128 nan 8.280 nan 0.000 0.513 89 K N 0.303 120.743 120.400 0.067 0.000 2.147 89 K HA -0.183 4.134 4.320 -0.005 0.000 0.205 89 K C 1.675 178.147 176.600 -0.214 0.000 1.049 89 K CA 1.584 57.745 56.287 -0.211 0.000 0.936 89 K CB -0.326 31.592 32.500 -0.970 0.000 0.722 89 K HN 0.604 nan 8.250 nan 0.000 0.446 90 Q N -0.606 119.082 119.800 -0.187 0.000 2.444 90 Q HA 0.069 4.406 4.340 -0.005 0.000 0.206 90 Q C 0.672 176.536 176.000 -0.226 0.000 0.948 90 Q CA 0.433 56.156 55.803 -0.134 0.000 0.946 90 Q CB 0.430 29.123 28.738 -0.075 0.000 1.027 90 Q HN 0.477 nan 8.270 nan 0.000 0.513 91 G N 1.603 110.131 108.800 -0.454 0.000 2.136 91 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.242 91 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.242 91 G C -0.440 173.943 174.900 -0.861 0.000 0.989 91 G CA 0.064 44.687 45.100 -0.795 0.000 0.682 91 G HN 0.287 nan 8.290 nan 0.000 0.522 92 D N 0.125 120.194 120.400 -0.550 0.000 2.639 92 D HA 0.388 5.025 4.640 -0.005 0.000 0.233 92 D C 1.143 177.285 176.300 -0.264 0.000 1.161 92 D CA -0.411 53.425 54.000 -0.273 0.000 1.003 92 D CB -0.181 40.646 40.800 0.044 0.000 1.034 92 D HN 0.493 nan 8.370 nan 0.000 0.514 93 Y N 0.179 120.451 120.300 -0.046 0.000 2.314 93 Y HA -0.128 4.419 4.550 -0.005 0.000 0.293 93 Y C 2.026 177.900 175.900 -0.044 0.000 1.129 93 Y CA 0.333 58.413 58.100 -0.033 0.000 1.201 93 Y CB 0.297 38.730 38.460 -0.046 0.000 0.999 93 Y HN 0.111 nan 8.280 nan 0.000 0.541 94 D N 0.526 120.946 120.400 0.033 0.000 2.097 94 D HA -0.154 4.483 4.640 -0.005 0.000 0.195 94 D C 1.817 178.003 176.300 -0.189 0.000 0.989 94 D CA 1.472 55.438 54.000 -0.058 0.000 0.827 94 D CB -0.149 40.604 40.800 -0.078 0.000 0.966 94 D HN 0.376 nan 8.370 nan 0.000 0.456 95 E N 0.995 121.022 120.200 -0.288 0.000 2.051 95 E HA -0.093 4.254 4.350 -0.005 0.000 0.192 95 E C 2.063 178.394 176.600 -0.447 0.000 0.991 95 E CA 1.169 57.231 56.400 -0.564 0.000 0.799 95 E CB -0.411 28.746 29.700 -0.903 0.000 0.748 95 E HN 0.225 nan 8.360 nan 0.000 0.449 96 A N 0.790 123.511 122.820 -0.164 0.000 1.873 96 A HA -0.238 4.079 4.320 -0.005 0.000 0.218 96 A C 2.308 179.716 177.584 -0.294 0.000 1.193 96 A CA 1.720 53.644 52.037 -0.187 0.000 0.629 96 A CB -0.911 18.131 19.000 0.070 0.000 0.826 96 A HN 0.228 nan 8.150 nan 0.000 0.447 97 I N -0.746 119.804 120.570 -0.033 0.000 2.163 97 I HA -0.308 3.859 4.170 -0.005 0.000 0.243 97 I C 2.596 178.683 176.117 -0.050 0.000 1.085 97 I CA 2.000 63.343 61.300 0.072 0.000 1.347 97 I CB -0.346 37.696 38.000 0.071 0.000 1.044 97 I HN 0.554 nan 8.210 nan 0.000 0.408 98 E N 0.346 120.395 120.200 -0.252 0.000 2.077 98 E HA -0.244 4.103 4.350 -0.005 0.000 0.193 98 E C 2.207 178.638 176.600 -0.281 0.000 0.989 98 E CA 1.573 57.760 56.400 -0.355 0.000 0.800 98 E CB -0.149 29.170 29.700 -0.634 0.000 0.746 98 E HN 0.568 nan 8.360 nan 0.000 0.452 99 Y N -1.448 118.818 120.300 -0.056 0.000 2.337 99 Y HA -0.131 4.415 4.550 -0.006 0.000 0.293 99 Y C 1.919 177.885 175.900 0.110 0.000 1.123 99 Y CA 0.635 58.763 58.100 0.047 0.000 1.201 99 Y CB -0.028 38.516 38.460 0.140 0.000 1.011 99 Y HN 0.148 nan 8.280 nan 0.000 0.545 100 Y N 0.194 120.638 120.300 0.240 0.000 2.200 100 Y HA -0.298 4.252 4.550 0.001 0.000 0.290 100 Y C 2.452 178.405 175.900 0.088 0.000 1.137 100 Y CA 0.801 59.019 58.100 0.197 0.000 1.163 100 Y CB -0.223 38.345 38.460 0.179 0.000 0.988 100 Y HN 0.159 nan 8.280 nan 0.000 0.518 101 Q N 0.146 120.049 119.800 0.171 0.000 2.084 101 Q HA -0.228 4.109 4.340 -0.005 0.000 0.202 101 Q C 2.129 178.107 176.000 -0.036 0.000 0.978 101 Q CA 1.542 57.371 55.803 0.044 0.000 0.844 101 Q CB -0.118 28.613 28.738 -0.012 0.000 0.898 101 Q HN 0.124 nan 8.270 nan 0.000 0.426 102 K N 0.898 121.230 120.400 -0.114 0.000 2.057 102 K HA -0.099 4.218 4.320 -0.005 0.000 0.207 102 K C 1.813 178.275 176.600 -0.229 0.000 1.049 102 K CA 1.424 57.509 56.287 -0.336 0.000 0.931 102 K CB -0.547 31.483 32.500 -0.784 0.000 0.714 102 K HN 0.193 nan 8.250 nan 0.000 0.440 103 A N 0.479 123.310 122.820 0.018 0.000 1.908 103 A HA -0.144 4.173 4.320 -0.005 0.000 0.218 103 A C 2.208 179.831 177.584 0.064 0.000 1.181 103 A CA 1.787 53.917 52.037 0.154 0.000 0.627 103 A CB -0.702 18.496 19.000 0.331 0.000 0.818 103 A HN 0.328 nan 8.150 nan 0.000 0.445 104 L N -1.079 120.169 121.223 0.041 0.000 2.240 104 L HA -0.101 4.236 4.340 -0.005 0.000 0.211 104 L C 2.457 179.317 176.870 -0.016 0.000 1.106 104 L CA 0.909 55.753 54.840 0.007 0.000 0.793 104 L CB -0.380 41.685 42.059 0.010 0.000 0.927 104 L HN 0.456 nan 8.230 nan 0.000 0.446 105 E N 0.251 120.428 120.200 -0.038 0.000 2.077 105 E HA -0.214 4.133 4.350 -0.005 0.000 0.193 105 E C 2.245 178.825 176.600 -0.034 0.000 0.989 105 E CA 1.204 57.573 56.400 -0.051 0.000 0.800 105 E CB -0.050 29.596 29.700 -0.091 0.000 0.746 105 E HN 0.458 nan 8.360 nan 0.000 0.452 106 L N 0.058 121.266 121.223 -0.024 0.000 2.209 106 L HA -0.020 4.317 4.340 -0.005 0.000 0.207 106 L C 0.854 177.732 176.870 0.013 0.000 1.094 106 L CA 0.478 55.322 54.840 0.008 0.000 0.790 106 L CB 0.324 42.413 42.059 0.049 0.000 0.932 106 L HN 0.001 nan 8.230 nan 0.000 0.447 107 D N -0.861 119.544 120.400 0.010 0.000 2.400 107 D HA 0.186 4.823 4.640 -0.005 0.000 0.272 107 D C -1.994 174.294 176.300 -0.020 0.000 1.220 107 D CA -1.967 52.031 54.000 -0.004 0.000 0.897 107 D CB 1.153 41.950 40.800 -0.005 0.000 1.134 107 D HN -0.157 nan 8.370 nan 0.000 0.507 108 P HA -0.012 nan 4.420 nan 0.000 0.228 108 P C 0.487 177.766 177.300 -0.036 0.000 1.151 108 P CA 0.570 63.654 63.100 -0.026 0.000 0.770 108 P CB 0.307 31.995 31.700 -0.021 0.000 0.786 109 N N -0.865 117.811 118.700 -0.040 0.000 2.268 109 N HA -0.007 4.730 4.740 -0.005 0.000 0.204 109 N C 0.304 175.769 175.510 -0.075 0.000 1.124 109 N CA 0.148 53.169 53.050 -0.048 0.000 0.838 109 N CB -0.602 37.864 38.487 -0.035 0.000 0.994 109 N HN 0.069 nan 8.380 nan 0.000 0.489 110 N N 1.595 120.234 118.700 -0.102 0.000 2.508 110 N HA 0.144 4.880 4.740 -0.005 0.000 0.253 110 N C 0.887 176.290 175.510 -0.179 0.000 1.145 110 N CA -0.141 52.803 53.050 -0.178 0.000 0.973 110 N CB 0.697 39.035 38.487 -0.249 0.000 1.305 110 N HN 0.085 nan 8.380 nan 0.000 0.506 111 A N 3.887 126.621 122.820 -0.143 0.000 1.908 111 A HA -0.149 4.168 4.320 -0.005 0.000 0.218 111 A C 1.842 179.342 177.584 -0.140 0.000 1.181 111 A CA 1.332 53.301 52.037 -0.114 0.000 0.627 111 A CB -0.334 18.619 19.000 -0.078 0.000 0.818 111 A HN 0.768 nan 8.150 nan 0.000 0.445 112 E N -0.355 119.736 120.200 -0.182 0.000 2.153 112 E HA -0.096 4.251 4.350 -0.005 0.000 0.194 112 E C 2.294 178.774 176.600 -0.200 0.000 0.988 112 E CA 0.799 57.106 56.400 -0.154 0.000 0.811 112 E CB -0.272 29.368 29.700 -0.100 0.000 0.746 112 E HN 0.635 nan 8.360 nan 0.000 0.466 113 A N 1.829 124.450 122.820 -0.331 0.000 1.902 113 A HA -0.225 4.092 4.320 -0.005 0.000 0.217 113 A C 1.957 179.368 177.584 -0.288 0.000 1.181 113 A CA 1.428 53.294 52.037 -0.285 0.000 0.623 113 A CB -0.252 18.655 19.000 -0.156 0.000 0.818 113 A HN 0.054 nan 8.150 nan 0.000 0.443 114 K N -0.763 119.531 120.400 -0.177 0.000 2.057 114 K HA -0.195 4.122 4.320 -0.005 0.000 0.207 114 K C 2.407 178.936 176.600 -0.119 0.000 1.049 114 K CA 1.550 57.768 56.287 -0.115 0.000 0.931 114 K CB -0.183 32.269 32.500 -0.079 0.000 0.714 114 K HN 0.683 nan 8.250 nan 0.000 0.440 115 Q N 0.986 120.708 119.800 -0.129 0.000 2.050 115 Q HA -0.164 4.173 4.340 -0.005 0.000 0.202 115 Q C 1.638 177.562 176.000 -0.127 0.000 0.980 115 Q CA 1.506 57.248 55.803 -0.101 0.000 0.840 115 Q CB 0.086 28.774 28.738 -0.082 0.000 0.898 115 Q HN 0.250 nan 8.270 nan 0.000 0.424 116 N N 0.671 119.221 118.700 -0.250 0.000 2.244 116 N HA -0.144 4.592 4.740 -0.005 0.000 0.183 116 N C 1.700 177.133 175.510 -0.130 0.000 1.016 116 N CA 0.737 53.610 53.050 -0.294 0.000 0.866 116 N CB -0.364 37.803 38.487 -0.535 0.000 0.980 116 N HN 0.233 nan 8.380 nan 0.000 0.430 117 L N 0.991 122.068 121.223 -0.244 0.000 2.017 117 L HA 0.015 4.352 4.340 -0.005 0.000 0.208 117 L C 2.028 178.956 176.870 0.097 0.000 1.073 117 L CA 1.914 56.810 54.840 0.093 0.000 0.745 117 L CB -1.176 40.917 42.059 0.057 0.000 0.894 117 L HN 0.146 nan 8.230 nan 0.000 0.432 118 G N -0.547 108.265 108.800 0.021 0.000 2.421 118 G HA2 -0.350 3.607 3.960 -0.005 0.000 0.216 118 G HA3 -0.350 3.607 3.960 -0.005 0.000 0.216 118 G C 1.580 176.504 174.900 0.040 0.000 1.171 118 G CA 0.784 45.898 45.100 0.023 0.000 0.775 118 G HN 0.547 nan 8.290 nan 0.000 0.543 119 N N 1.248 119.982 118.700 0.057 0.000 2.120 119 N HA -0.097 4.640 4.740 -0.005 0.000 0.188 119 N C 2.563 178.131 175.510 0.097 0.000 1.024 119 N CA 1.344 54.445 53.050 0.084 0.000 0.852 119 N CB -0.202 38.359 38.487 0.123 0.000 1.003 119 N HN 0.232 nan 8.380 nan 0.000 0.424 120 A N 1.531 124.486 122.820 0.225 0.000 1.883 120 A HA -0.157 4.160 4.320 -0.005 0.000 0.217 120 A C 2.193 179.776 177.584 -0.002 0.000 1.186 120 A CA 1.450 53.588 52.037 0.168 0.000 0.624 120 A CB -0.477 18.812 19.000 0.482 0.000 0.822 120 A HN 0.365 nan 8.150 nan 0.000 0.444 121 K N -0.572 119.860 120.400 0.054 0.000 2.103 121 K HA -0.198 4.119 4.320 -0.005 0.000 0.207 121 K C 2.340 178.921 176.600 -0.032 0.000 1.048 121 K CA 1.658 57.954 56.287 0.016 0.000 0.930 121 K CB -0.204 32.314 32.500 0.030 0.000 0.716 121 K HN 0.622 nan 8.250 nan 0.000 0.444 122 Q N 0.585 120.359 119.800 -0.044 0.000 2.050 122 Q HA -0.124 4.212 4.340 -0.005 0.000 0.202 122 Q C 2.030 177.958 176.000 -0.121 0.000 0.980 122 Q CA 1.106 56.872 55.803 -0.062 0.000 0.840 122 Q CB 0.054 28.766 28.738 -0.045 0.000 0.898 122 Q HN 0.182 nan 8.270 nan 0.000 0.424 123 K N 0.889 121.144 120.400 -0.242 0.000 2.063 123 K HA -0.214 4.103 4.320 -0.005 0.000 0.208 123 K C 2.107 178.540 176.600 -0.278 0.000 1.048 123 K CA 1.810 57.848 56.287 -0.416 0.000 0.928 123 K CB -0.164 31.666 32.500 -1.117 0.000 0.713 123 K HN 0.452 nan 8.250 nan 0.000 0.442 124 Q N -0.230 119.454 119.800 -0.194 0.000 2.008 124 Q HA 0.114 4.451 4.340 -0.005 0.000 0.196 124 Q C 1.059 177.039 176.000 -0.033 0.000 0.973 124 Q CA 0.804 56.581 55.803 -0.043 0.000 0.826 124 Q CB -0.386 28.367 28.738 0.024 0.000 0.894 124 Q HN 0.213 nan 8.270 nan 0.000 0.439 125 G N 0.000 108.780 108.800 -0.034 0.000 5.446 125 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 125 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 125 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925