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 1y17_1_B DATA FIRST_RESID 1 DATA SEQUENCE DcPSDWSSYE GHcYKPFNEP KNWADAENFc TQQHTGSHLV SFQSTEEADF DATA SEQUENCE VVKLAFQTFD YGIFWMGLSK IWNQCNWQWS NAAMLKYTDW AEESYcVYFK DATA SEQUENCE STNNKWRSIT cRMIANFVcE FQA 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.040 0.000 2.045 1 D CA 0.000 54.022 54.000 0.036 0.000 0.868 1 D CB 0.000 40.816 40.800 0.027 0.000 0.688 2 c N 2.380 121.018 118.600 0.062 0.000 3.044 2 c HA 0.778 5.090 4.570 -0.430 0.000 0.315 2 c C -2.051 172.107 174.090 0.113 0.000 1.320 2 c CA -1.344 55.025 56.329 0.066 0.000 1.582 2 c CB 1.440 43.996 42.510 0.076 0.000 2.039 2 c HN 0.448 nan 8.230 nan 0.000 0.466 3 P HA 0.107 nan 4.420 nan 0.000 0.269 3 P C 0.782 178.247 177.300 0.275 0.000 1.209 3 P CA 0.236 63.441 63.100 0.175 0.000 0.776 3 P CB 0.621 32.410 31.700 0.149 0.000 0.876 4 S N 1.097 116.924 115.700 0.211 0.000 2.392 4 S HA -0.244 3.967 4.470 -0.430 0.000 0.232 4 S C 1.160 175.882 174.600 0.202 0.000 1.041 4 S CA 1.798 60.104 58.200 0.176 0.000 1.026 4 S CB -0.941 62.332 63.200 0.122 0.000 0.845 4 S HN 0.625 nan 8.310 nan 0.000 0.465 5 D N -0.967 119.608 120.400 0.291 0.000 2.336 5 D HA 0.102 4.484 4.640 -0.430 0.000 0.229 5 D C -0.258 176.086 176.300 0.073 0.000 1.061 5 D CA -0.147 53.952 54.000 0.165 0.000 0.875 5 D CB -0.434 40.439 40.800 0.121 0.000 0.904 5 D HN 0.564 nan 8.370 nan 0.000 0.525 6 W N 0.411 121.751 121.300 0.067 0.000 2.820 6 W HA 0.556 4.956 4.660 -0.433 0.000 0.350 6 W C -0.160 176.411 176.519 0.087 0.000 1.116 6 W CA -0.873 56.517 57.345 0.075 0.000 1.146 6 W CB 1.360 30.868 29.460 0.080 0.000 1.433 6 W HN -0.396 nan 8.180 nan 0.000 0.561 7 S N 0.748 116.666 115.700 0.363 0.000 2.482 7 S HA 0.618 4.830 4.470 -0.430 0.000 0.303 7 S C -0.440 174.446 174.600 0.476 0.000 1.091 7 S CA -0.886 57.527 58.200 0.355 0.000 1.057 7 S CB 1.234 64.616 63.200 0.304 0.000 1.031 7 S HN 0.341 nan 8.310 nan 0.000 0.485 8 S N 1.907 117.828 115.700 0.370 0.000 2.617 8 S HA 0.774 4.985 4.470 -0.430 0.000 0.283 8 S C -1.056 173.685 174.600 0.235 0.000 1.189 8 S CA -0.708 57.672 58.200 0.301 0.000 1.036 8 S CB 0.887 64.172 63.200 0.142 0.000 1.014 8 S HN 0.781 nan 8.310 nan 0.000 0.522 9 Y N 0.275 120.588 120.300 0.021 0.000 2.282 9 Y HA 0.233 4.525 4.550 -0.429 0.000 0.317 9 Y C -0.950 174.921 175.900 -0.048 0.000 1.236 9 Y CA -0.325 57.592 58.100 -0.305 0.000 1.134 9 Y CB 0.685 38.520 38.460 -1.042 0.000 1.267 9 Y HN 0.854 nan 8.280 nan 0.000 0.410 10 E N 4.364 124.197 120.200 -0.612 0.000 2.210 10 E HA -0.223 3.869 4.350 -0.430 0.000 0.201 10 E C 1.086 177.671 176.600 -0.025 0.000 1.339 10 E CA 1.716 57.884 56.400 -0.386 0.000 0.699 10 E CB -1.409 27.970 29.700 -0.535 0.000 1.126 10 E HN 1.539 nan 8.360 nan 0.000 0.355 11 G N 0.017 108.831 108.800 0.024 0.000 2.175 11 G HA2 -0.357 3.345 3.960 -0.430 0.000 0.265 11 G HA3 -0.357 3.345 3.960 -0.430 0.000 0.265 11 G C 0.068 175.085 174.900 0.194 0.000 0.979 11 G CA 1.156 46.323 45.100 0.112 0.000 0.663 11 G HN 0.559 nan 8.290 nan 0.000 0.533 12 H N -1.421 117.631 119.070 -0.029 0.000 2.771 12 H HA 0.741 5.038 4.556 -0.432 0.000 0.367 12 H C -0.183 174.983 175.328 -0.270 0.000 1.172 12 H CA -0.525 55.413 56.048 -0.182 0.000 1.186 12 H CB 1.682 31.342 29.762 -0.171 0.000 1.790 12 H HN 0.264 nan 8.280 nan 0.000 0.556 13 c N 2.667 120.879 118.600 -0.646 0.000 2.369 13 c HA 0.533 4.845 4.570 -0.430 0.000 0.322 13 c C -1.070 172.796 174.090 -0.373 0.000 1.258 13 c CA -0.894 55.112 56.329 -0.538 0.000 1.487 13 c CB -1.036 40.727 42.510 -1.245 0.000 2.165 13 c HN 0.602 nan 8.230 nan 0.000 0.483 14 Y N 1.172 121.651 120.300 0.298 0.000 2.485 14 Y HA 0.715 5.005 4.550 -0.433 0.000 0.345 14 Y C 0.052 176.053 175.900 0.170 0.000 0.998 14 Y CA -0.906 57.391 58.100 0.327 0.000 1.059 14 Y CB 1.394 40.028 38.460 0.290 0.000 1.234 14 Y HN 0.575 nan 8.280 nan 0.000 0.461 15 K N 3.358 123.815 120.400 0.096 0.000 2.553 15 K HA 0.543 4.605 4.320 -0.430 0.000 0.250 15 K C -3.429 173.074 176.600 -0.162 0.000 0.953 15 K CA -1.904 54.155 56.287 -0.379 0.000 0.800 15 K CB 2.409 34.057 32.500 -1.420 0.000 1.243 15 K HN 0.249 nan 8.250 nan 0.000 0.435 16 P HA 0.429 nan 4.420 nan 0.000 0.290 16 P C -1.313 175.900 177.300 -0.144 0.000 1.275 16 P CA -0.472 62.654 63.100 0.043 0.000 0.841 16 P CB 0.611 32.410 31.700 0.165 0.000 1.042 17 F N 1.139 120.898 119.950 -0.317 0.000 2.551 17 F HA 0.380 4.651 4.527 -0.426 0.000 0.316 17 F C 1.192 176.451 175.800 -0.903 0.000 1.089 17 F CA -0.538 57.131 58.000 -0.552 0.000 0.915 17 F CB 1.531 40.029 39.000 -0.837 0.000 1.186 17 F HN 0.260 nan 8.300 nan 0.000 0.456 18 N N 0.367 118.567 118.700 -0.833 0.000 2.234 18 N HA 0.028 4.510 4.740 -0.430 0.000 0.227 18 N C -0.584 174.649 175.510 -0.461 0.000 1.151 18 N CA -0.073 52.408 53.050 -0.947 0.000 0.865 18 N CB 0.044 37.637 38.487 -1.490 0.000 1.066 18 N HN 0.670 nan 8.380 nan 0.000 0.515 19 E N 3.121 123.151 120.200 -0.284 0.000 2.104 19 E HA 0.131 4.223 4.350 -0.430 0.000 0.278 19 E C -2.161 174.402 176.600 -0.061 0.000 1.127 19 E CA -1.805 54.505 56.400 -0.151 0.000 0.897 19 E CB 0.792 30.401 29.700 -0.152 0.000 1.043 19 E HN 0.300 nan 8.360 nan 0.000 0.410 20 P HA -0.041 nan 4.420 nan 0.000 0.259 20 P C -0.947 176.331 177.300 -0.036 0.000 1.211 20 P CA 0.572 63.621 63.100 -0.084 0.000 0.810 20 P CB 0.389 32.015 31.700 -0.124 0.000 0.815 21 K N 2.630 123.047 120.400 0.029 0.000 2.477 21 K HA 0.296 4.358 4.320 -0.430 0.000 0.255 21 K C 0.261 176.937 176.600 0.127 0.000 0.952 21 K CA -0.952 55.319 56.287 -0.026 0.000 0.826 21 K CB 1.492 33.861 32.500 -0.217 0.000 1.331 21 K HN 0.344 nan 8.250 nan 0.000 0.437 22 N N -0.349 118.386 118.700 0.058 0.000 2.381 22 N HA -0.004 4.477 4.740 -0.430 0.000 0.254 22 N C 0.649 176.041 175.510 -0.196 0.000 1.264 22 N CA -0.369 52.768 53.050 0.146 0.000 0.942 22 N CB 0.274 38.789 38.487 0.046 0.000 1.190 22 N HN 0.739 nan 8.380 nan 0.000 0.495 23 W N 0.629 121.434 121.300 -0.825 0.000 2.315 23 W HA -0.213 4.310 4.660 -0.228 0.000 0.323 23 W C 2.280 178.404 176.519 -0.660 0.000 1.233 23 W CA 3.239 59.801 57.345 -1.305 0.000 1.267 23 W CB -0.708 27.885 29.460 -1.444 0.000 1.160 23 W HN 0.721 nan 8.180 nan 0.000 0.474 24 A N 0.030 122.800 122.820 -0.083 0.000 1.883 24 A HA -0.278 3.784 4.320 -0.430 0.000 0.217 24 A C 1.720 179.142 177.584 -0.271 0.000 1.186 24 A CA 2.301 54.297 52.037 -0.069 0.000 0.624 24 A CB -1.183 17.823 19.000 0.010 0.000 0.822 24 A HN 0.362 nan 8.150 nan 0.000 0.444 25 D N -0.089 120.157 120.400 -0.257 0.000 2.178 25 D HA -0.018 4.364 4.640 -0.430 0.000 0.202 25 D C 2.222 178.285 176.300 -0.395 0.000 0.974 25 D CA 1.352 55.202 54.000 -0.250 0.000 0.841 25 D CB -0.434 40.251 40.800 -0.190 0.000 0.953 25 D HN 0.445 nan 8.370 nan 0.000 0.478 26 A N 1.149 123.584 122.820 -0.641 0.000 1.845 26 A HA -0.229 3.832 4.320 -0.430 0.000 0.215 26 A C 2.173 179.291 177.584 -0.777 0.000 1.195 26 A CA 2.012 53.433 52.037 -1.027 0.000 0.616 26 A CB -0.644 17.652 19.000 -1.172 0.000 0.832 26 A HN 0.171 nan 8.150 nan 0.000 0.443 27 E N 0.642 120.329 120.200 -0.855 0.000 2.021 27 E HA -0.273 3.819 4.350 -0.430 0.000 0.200 27 E C 1.840 178.238 176.600 -0.337 0.000 1.015 27 E CA 2.150 58.164 56.400 -0.642 0.000 0.824 27 E CB -0.617 28.560 29.700 -0.872 0.000 0.762 27 E HN 0.593 nan 8.360 nan 0.000 0.454 28 N N -1.045 117.490 118.700 -0.276 0.000 2.091 28 N HA -0.222 4.260 4.740 -0.430 0.000 0.193 28 N C 1.694 177.121 175.510 -0.138 0.000 1.021 28 N CA 1.674 54.627 53.050 -0.162 0.000 0.862 28 N CB -0.583 37.834 38.487 -0.116 0.000 1.018 28 N HN 0.299 nan 8.380 nan 0.000 0.429 29 F N 0.593 120.369 119.950 -0.290 0.000 2.126 29 F HA -0.186 4.081 4.527 -0.435 0.000 0.299 29 F C 2.276 177.957 175.800 -0.197 0.000 1.096 29 F CA 1.220 59.073 58.000 -0.246 0.000 1.255 29 F CB -0.764 38.041 39.000 -0.325 0.000 0.997 29 F HN 0.147 nan 8.300 nan 0.000 0.479 30 c N 0.362 118.844 118.600 -0.197 0.000 2.422 30 c HA -0.178 4.134 4.570 -0.430 0.000 0.279 30 c C 2.898 176.886 174.090 -0.169 0.000 1.305 30 c CA 1.765 58.011 56.329 -0.139 0.000 1.757 30 c CB -1.694 40.826 42.510 0.017 0.000 1.962 30 c HN 0.724 nan 8.230 nan 0.000 0.499 31 T N 0.275 114.687 114.554 -0.236 0.000 2.915 31 T HA -0.191 3.901 4.350 -0.430 0.000 0.269 31 T C 1.448 176.015 174.700 -0.222 0.000 1.071 31 T CA 1.461 63.402 62.100 -0.266 0.000 1.132 31 T CB -0.468 68.244 68.868 -0.260 0.000 0.878 31 T HN 0.829 nan 8.240 nan 0.000 0.479 32 Q N -0.248 119.401 119.800 -0.251 0.000 2.320 32 Q HA 0.234 4.316 4.340 -0.430 0.000 0.201 32 Q C 1.592 177.462 176.000 -0.217 0.000 0.910 32 Q CA -0.167 55.500 55.803 -0.226 0.000 0.946 32 Q CB 0.072 28.683 28.738 -0.211 0.000 1.062 32 Q HN 0.323 nan 8.270 nan 0.000 0.503 33 Q N 0.022 119.712 119.800 -0.184 0.000 2.354 33 Q HA 0.127 4.209 4.340 -0.430 0.000 0.203 33 Q C 0.169 176.250 176.000 0.135 0.000 0.933 33 Q CA 0.898 56.719 55.803 0.030 0.000 0.901 33 Q CB 0.497 29.373 28.738 0.231 0.000 1.007 33 Q HN 0.430 nan 8.270 nan 0.000 0.495 34 H N -1.695 117.275 119.070 -0.166 0.000 2.969 34 H HA 0.154 4.452 4.556 -0.431 0.000 0.304 34 H C -1.013 174.060 175.328 -0.424 0.000 1.400 34 H CA -0.236 55.566 56.048 -0.410 0.000 1.182 34 H CB 0.991 30.249 29.762 -0.841 0.000 1.865 34 H HN -0.159 nan 8.280 nan 0.000 0.512 35 T N 0.791 115.116 114.554 -0.382 0.000 2.870 35 T HA 0.347 4.438 4.350 -0.430 0.000 0.300 35 T C 1.144 175.749 174.700 -0.159 0.000 0.989 35 T CA 1.171 63.128 62.100 -0.238 0.000 1.139 35 T CB 0.298 69.010 68.868 -0.261 0.000 0.920 35 T HN 0.804 nan 8.240 nan 0.000 0.537 36 G N 2.735 111.457 108.800 -0.130 0.000 2.155 36 G HA2 -0.261 3.441 3.960 -0.430 0.000 0.257 36 G HA3 -0.261 3.441 3.960 -0.430 0.000 0.257 36 G C 0.355 175.255 174.900 -0.000 0.000 0.983 36 G CA 0.316 45.393 45.100 -0.038 0.000 0.676 36 G HN 0.903 nan 8.290 nan 0.000 0.528 37 S N 0.204 115.832 115.700 -0.120 0.000 2.562 37 S HA 0.703 4.915 4.470 -0.430 0.000 0.275 37 S C 0.155 174.599 174.600 -0.261 0.000 1.281 37 S CA -0.354 57.863 58.200 0.028 0.000 1.045 37 S CB 0.618 63.911 63.200 0.154 0.000 0.962 37 S HN 0.420 nan 8.310 nan 0.000 0.503 38 H N 1.764 120.920 119.070 0.142 0.000 2.942 38 H HA 0.353 4.648 4.556 -0.434 0.000 0.316 38 H C -0.605 174.780 175.328 0.094 0.000 1.323 38 H CA -0.732 55.355 56.048 0.065 0.000 1.144 38 H CB 0.719 30.512 29.762 0.051 0.000 1.866 38 H HN 0.464 nan 8.280 nan 0.000 0.545 39 L N 1.404 122.718 121.223 0.152 0.000 2.483 39 L HA -0.007 4.075 4.340 -0.430 0.000 0.276 39 L C 0.954 177.923 176.870 0.166 0.000 1.213 39 L CA -0.024 54.888 54.840 0.120 0.000 0.843 39 L CB 0.591 42.614 42.059 -0.059 0.000 1.107 39 L HN 0.240 nan 8.230 nan 0.000 0.487 40 V N 3.415 123.441 119.914 0.188 0.000 2.901 40 V HA 0.065 3.926 4.120 -0.430 0.000 0.307 40 V C 0.364 176.372 176.094 -0.143 0.000 1.084 40 V CA 0.190 62.548 62.300 0.097 0.000 1.184 40 V CB 1.359 33.255 31.823 0.122 0.000 0.941 40 V HN 0.906 nan 8.190 nan 0.000 0.493 41 S N 6.318 121.934 115.700 -0.140 0.000 2.526 41 S HA 0.736 4.948 4.470 -0.430 0.000 0.293 41 S C -1.155 173.360 174.600 -0.142 0.000 1.092 41 S CA -0.686 57.397 58.200 -0.195 0.000 0.980 41 S CB 1.573 64.775 63.200 0.003 0.000 1.048 41 S HN 0.505 nan 8.310 nan 0.000 0.483 42 F N 1.665 121.680 119.950 0.110 0.000 2.388 42 F HA 0.537 4.808 4.527 -0.426 0.000 0.358 42 F C 1.036 176.948 175.800 0.187 0.000 1.122 42 F CA -0.913 57.175 58.000 0.146 0.000 1.056 42 F CB 1.882 40.985 39.000 0.171 0.000 1.155 42 F HN 0.566 nan 8.300 nan 0.000 0.461 43 Q N 1.011 121.016 119.800 0.341 0.000 2.247 43 Q HA 0.214 4.296 4.340 -0.430 0.000 0.211 43 Q C -0.149 175.959 176.000 0.179 0.000 0.861 43 Q CA -0.037 55.901 55.803 0.226 0.000 0.949 43 Q CB 0.689 29.519 28.738 0.153 0.000 1.115 43 Q HN 0.658 nan 8.270 nan 0.000 0.507 44 S N -3.901 111.908 115.700 0.182 0.000 2.611 44 S HA 0.313 4.525 4.470 -0.430 0.000 0.268 44 S C 0.379 174.994 174.600 0.024 0.000 1.156 44 S CA -0.478 57.779 58.200 0.095 0.000 0.817 44 S CB 0.887 64.138 63.200 0.084 0.000 1.122 44 S HN -0.131 nan 8.310 nan 0.000 0.466 45 T N 1.389 115.932 114.554 -0.018 0.000 2.857 45 T HA -0.000 4.092 4.350 -0.430 0.000 0.266 45 T C 1.325 175.962 174.700 -0.106 0.000 1.048 45 T CA 2.114 64.163 62.100 -0.083 0.000 1.139 45 T CB -0.524 68.304 68.868 -0.066 0.000 0.874 45 T HN 0.734 nan 8.240 nan 0.000 0.455 46 E N 1.250 121.429 120.200 -0.035 0.000 2.077 46 E HA -0.128 3.964 4.350 -0.430 0.000 0.193 46 E C 2.105 178.633 176.600 -0.119 0.000 0.989 46 E CA 1.079 57.473 56.400 -0.010 0.000 0.800 46 E CB -0.183 29.582 29.700 0.108 0.000 0.746 46 E HN 0.615 nan 8.360 nan 0.000 0.452 47 E N 0.446 120.588 120.200 -0.097 0.000 2.077 47 E HA -0.201 3.890 4.350 -0.430 0.000 0.193 47 E C 1.980 178.369 176.600 -0.352 0.000 0.989 47 E CA 1.096 57.346 56.400 -0.251 0.000 0.800 47 E CB -0.121 29.637 29.700 0.097 0.000 0.746 47 E HN 0.247 nan 8.360 nan 0.000 0.452 48 A N 1.384 123.903 122.820 -0.501 0.000 1.902 48 A HA -0.210 3.852 4.320 -0.430 0.000 0.217 48 A C 1.905 179.117 177.584 -0.621 0.000 1.181 48 A CA 1.784 53.205 52.037 -1.026 0.000 0.623 48 A CB -0.561 17.846 19.000 -0.989 0.000 0.818 48 A HN 0.316 nan 8.150 nan 0.000 0.443 49 D N -1.108 119.070 120.400 -0.370 0.000 2.149 49 D HA -0.149 4.233 4.640 -0.430 0.000 0.198 49 D C 1.626 177.780 176.300 -0.243 0.000 0.990 49 D CA 1.330 55.181 54.000 -0.248 0.000 0.839 49 D CB -0.367 40.348 40.800 -0.142 0.000 0.948 49 D HN 0.466 nan 8.370 nan 0.000 0.460 50 F N 1.766 121.448 119.950 -0.446 0.000 2.102 50 F HA -0.213 4.055 4.527 -0.431 0.000 0.298 50 F C 2.220 177.772 175.800 -0.413 0.000 1.105 50 F CA 1.062 58.765 58.000 -0.496 0.000 1.239 50 F CB -0.440 37.979 39.000 -0.968 0.000 0.991 50 F HN -0.229 nan 8.300 nan 0.000 0.474 51 V N -0.369 119.203 119.914 -0.571 0.000 2.427 51 V HA -0.267 3.595 4.120 -0.430 0.000 0.248 51 V C 2.419 178.303 176.094 -0.349 0.000 1.051 51 V CA 1.513 63.522 62.300 -0.485 0.000 1.048 51 V CB -0.867 30.890 31.823 -0.109 0.000 0.666 51 V HN 0.288 nan 8.190 nan 0.000 0.456 52 V N -0.047 119.669 119.914 -0.330 0.000 2.261 52 V HA -0.303 3.559 4.120 -0.430 0.000 0.246 52 V C 2.439 178.475 176.094 -0.096 0.000 1.047 52 V CA 2.420 64.644 62.300 -0.128 0.000 1.015 52 V CB -0.660 31.076 31.823 -0.144 0.000 0.642 52 V HN 0.522 nan 8.190 nan 0.000 0.446 53 K N -0.384 119.911 120.400 -0.176 0.000 2.103 53 K HA -0.226 3.836 4.320 -0.430 0.000 0.207 53 K C 2.106 178.609 176.600 -0.162 0.000 1.048 53 K CA 1.686 57.909 56.287 -0.108 0.000 0.930 53 K CB -0.225 32.191 32.500 -0.140 0.000 0.716 53 K HN 0.349 nan 8.250 nan 0.000 0.444 54 L N 0.545 121.544 121.223 -0.372 0.000 2.027 54 L HA -0.028 4.054 4.340 -0.430 0.000 0.206 54 L C 2.118 178.836 176.870 -0.253 0.000 1.074 54 L CA 2.067 56.673 54.840 -0.390 0.000 0.745 54 L CB -0.788 40.897 42.059 -0.624 0.000 0.898 54 L HN 0.155 nan 8.230 nan 0.000 0.433 55 A N -0.899 121.777 122.820 -0.241 0.000 1.902 55 A HA -0.230 3.832 4.320 -0.430 0.000 0.217 55 A C 2.257 179.780 177.584 -0.101 0.000 1.181 55 A CA 1.803 53.647 52.037 -0.323 0.000 0.623 55 A CB -1.173 17.359 19.000 -0.780 0.000 0.818 55 A HN 0.546 nan 8.150 nan 0.000 0.443 56 F N 0.581 120.443 119.950 -0.146 0.000 2.113 56 F HA -0.154 4.114 4.527 -0.432 0.000 0.297 56 F C 2.407 178.181 175.800 -0.043 0.000 1.103 56 F CA 2.104 60.092 58.000 -0.021 0.000 1.248 56 F CB -0.698 38.305 39.000 0.005 0.000 0.999 56 F HN 0.305 nan 8.300 nan 0.000 0.475 57 Q N -0.680 119.012 119.800 -0.180 0.000 2.181 57 Q HA -0.167 3.915 4.340 -0.430 0.000 0.205 57 Q C 1.972 177.775 176.000 -0.328 0.000 0.980 57 Q CA 2.221 57.849 55.803 -0.291 0.000 0.862 57 Q CB -0.176 28.455 28.738 -0.178 0.000 0.905 57 Q HN 0.419 nan 8.270 nan 0.000 0.429 58 T N -0.866 113.489 114.554 -0.332 0.000 2.837 58 T HA 0.014 4.106 4.350 -0.430 0.000 0.248 58 T C 0.715 175.032 174.700 -0.637 0.000 1.033 58 T CA 0.821 62.596 62.100 -0.542 0.000 1.150 58 T CB -0.024 68.436 68.868 -0.680 0.000 0.865 58 T HN 0.173 nan 8.240 nan 0.000 0.425 59 F N 1.136 121.047 119.950 -0.065 0.000 2.654 59 F HA 0.289 4.561 4.527 -0.426 0.000 0.303 59 F C 0.740 176.543 175.800 0.006 0.000 1.099 59 F CA -0.641 57.355 58.000 -0.007 0.000 1.270 59 F CB -0.009 39.046 39.000 0.091 0.000 1.024 59 F HN 0.015 nan 8.300 nan 0.000 0.548 60 D N -0.594 119.806 120.400 -0.001 0.000 3.624 60 D HA -0.338 4.043 4.640 -0.430 0.000 0.176 60 D C -0.452 176.140 176.300 0.487 0.000 1.162 60 D CA 0.958 54.925 54.000 -0.055 0.000 1.089 60 D CB -0.949 39.862 40.800 0.017 0.000 0.579 60 D HN 0.169 nan 8.370 nan 0.000 0.658 61 Y N 2.323 122.863 120.300 0.400 0.000 2.359 61 Y HA 0.469 4.762 4.550 -0.427 0.000 0.334 61 Y C 0.604 176.640 175.900 0.226 0.000 1.058 61 Y CA 1.265 59.588 58.100 0.370 0.000 1.244 61 Y CB 0.861 39.479 38.460 0.263 0.000 1.187 61 Y HN 0.532 nan 8.280 nan 0.000 0.510 62 G N 5.733 114.163 108.800 -0.616 0.000 2.441 62 G HA2 0.383 4.085 3.960 -0.430 0.000 0.294 62 G HA3 0.383 4.085 3.960 -0.430 0.000 0.294 62 G C -1.978 172.578 174.900 -0.573 0.000 1.393 62 G CA -0.643 44.019 45.100 -0.729 0.000 0.796 62 G HN 0.775 nan 8.290 nan 0.000 0.494 63 I N -1.814 118.308 120.570 -0.747 0.000 2.412 63 I HA 0.845 4.757 4.170 -0.430 0.000 0.296 63 I C -1.628 173.938 176.117 -0.918 0.000 0.987 63 I CA -1.430 59.517 61.300 -0.588 0.000 1.180 63 I CB 0.870 38.490 38.000 -0.633 0.000 1.340 63 I HN 0.262 nan 8.210 nan 0.000 0.455 64 F N 3.848 123.426 119.950 -0.620 0.000 2.529 64 F HA 0.501 4.769 4.527 -0.432 0.000 0.320 64 F C -0.111 175.555 175.800 -0.224 0.000 1.118 64 F CA -0.601 57.080 58.000 -0.531 0.000 0.915 64 F CB 1.256 39.843 39.000 -0.688 0.000 1.161 64 F HN 0.517 nan 8.300 nan 0.000 0.445 65 W N 3.675 125.108 121.300 0.221 0.000 2.123 65 W HA 0.433 4.906 4.660 -0.311 0.000 0.351 65 W C 0.326 177.060 176.519 0.359 0.000 1.292 65 W CA -0.455 57.063 57.345 0.289 0.000 1.263 65 W CB 0.534 30.085 29.460 0.152 0.000 1.165 65 W HN 0.353 nan 8.180 nan 0.000 0.590 66 M N 0.851 120.848 119.600 0.662 0.000 2.690 66 M HA 0.446 4.668 4.480 -0.430 0.000 0.302 66 M C 0.839 177.354 176.300 0.358 0.000 1.234 66 M CA -0.553 54.945 55.300 0.330 0.000 0.853 66 M CB 1.810 34.492 32.600 0.137 0.000 1.748 66 M HN 0.517 nan 8.290 nan 0.000 0.469 67 G N 2.355 111.248 108.800 0.155 0.000 3.397 67 G HA2 0.379 4.080 3.960 -0.430 0.000 0.248 67 G HA3 0.379 4.080 3.960 -0.430 0.000 0.248 67 G C -0.935 174.128 174.900 0.272 0.000 1.284 67 G CA 0.070 45.335 45.100 0.275 0.000 1.570 67 G HN 0.275 nan 8.290 nan 0.000 0.587 68 L N 1.588 122.940 121.223 0.214 0.000 2.376 68 L HA 0.611 4.693 4.340 -0.430 0.000 0.275 68 L C -0.029 176.529 176.870 -0.521 0.000 0.987 68 L CA -0.966 53.802 54.840 -0.120 0.000 0.828 68 L CB 1.865 43.829 42.059 -0.158 0.000 1.249 68 L HN 0.186 nan 8.230 nan 0.000 0.409 69 S N 1.882 117.111 115.700 -0.785 0.000 2.595 69 S HA 0.689 4.901 4.470 -0.430 0.000 0.281 69 S C -0.531 173.694 174.600 -0.625 0.000 1.117 69 S CA -0.890 56.647 58.200 -1.105 0.000 0.873 69 S CB 1.961 63.911 63.200 -2.083 0.000 1.108 69 S HN 0.518 nan 8.310 nan 0.000 0.477 70 K N 0.833 120.923 120.400 -0.517 0.000 3.156 70 K HA -0.172 3.890 4.320 -0.430 0.000 0.266 70 K C 1.003 177.440 176.600 -0.271 0.000 0.966 70 K CA 0.862 56.957 56.287 -0.319 0.000 0.719 70 K CB -1.906 30.432 32.500 -0.269 0.000 1.333 70 K HN 0.769 nan 8.250 nan 0.000 0.468 71 I N -3.583 116.753 120.570 -0.389 0.000 2.567 71 I HA -0.157 3.755 4.170 -0.430 0.000 0.257 71 I C 1.179 177.080 176.117 -0.360 0.000 1.184 71 I CA 1.001 62.018 61.300 -0.471 0.000 1.451 71 I CB -0.162 37.377 38.000 -0.768 0.000 1.089 71 I HN 0.245 nan 8.210 nan 0.000 0.441 72 W N 1.154 122.493 121.300 0.064 0.000 2.714 72 W HA 0.275 4.709 4.660 -0.376 0.000 0.353 72 W C 1.471 178.121 176.519 0.218 0.000 0.999 72 W CA -0.577 56.851 57.345 0.139 0.000 1.629 72 W CB -1.080 28.548 29.460 0.280 0.000 1.106 72 W HN 0.182 nan 8.180 nan 0.000 0.545 73 N N 1.028 119.858 118.700 0.217 0.000 2.272 73 N HA -0.185 4.297 4.740 -0.430 0.000 0.185 73 N C 1.394 176.995 175.510 0.152 0.000 1.014 73 N CA 1.445 54.554 53.050 0.098 0.000 0.870 73 N CB -0.237 38.218 38.487 -0.054 0.000 0.975 73 N HN 0.259 nan 8.380 nan 0.000 0.433 74 Q N -0.719 119.163 119.800 0.136 0.000 2.247 74 Q HA 0.231 4.313 4.340 -0.430 0.000 0.204 74 Q C -0.267 175.789 176.000 0.092 0.000 0.872 74 Q CA -0.320 55.544 55.803 0.100 0.000 0.951 74 Q CB 0.527 29.291 28.738 0.043 0.000 1.099 74 Q HN 0.303 nan 8.270 nan 0.000 0.501 75 C N 1.210 120.572 119.300 0.102 0.000 2.705 75 C HA 0.018 4.220 4.460 -0.430 0.000 0.365 75 C C 1.058 175.944 174.990 -0.173 0.000 1.353 75 C CA -0.351 58.592 59.018 -0.125 0.000 2.339 75 C CB -0.169 27.322 27.740 -0.416 0.000 2.576 75 C HN 0.466 nan 8.230 nan 0.000 0.716 76 N N 0.452 119.002 118.700 -0.251 0.000 2.719 76 N HA 0.152 4.634 4.740 -0.430 0.000 0.243 76 N C -1.256 174.130 175.510 -0.206 0.000 1.104 76 N CA -0.428 52.541 53.050 -0.135 0.000 0.981 76 N CB 0.215 38.648 38.487 -0.090 0.000 1.290 76 N HN 0.598 nan 8.380 nan 0.000 0.513 77 W N 2.559 123.858 121.300 -0.002 0.000 2.356 77 W HA 0.251 4.645 4.660 -0.444 0.000 0.311 77 W C 0.241 176.693 176.519 -0.110 0.000 1.328 77 W CA -0.450 56.869 57.345 -0.044 0.000 1.251 77 W CB 0.701 30.181 29.460 0.033 0.000 1.280 77 W HN 0.200 nan 8.180 nan 0.000 0.524 78 Q N 2.057 121.882 119.800 0.041 0.000 2.379 78 Q HA 0.252 4.334 4.340 -0.430 0.000 0.278 78 Q C -1.263 174.708 176.000 -0.049 0.000 1.068 78 Q CA -1.117 54.675 55.803 -0.017 0.000 0.816 78 Q CB 2.003 30.765 28.738 0.042 0.000 1.387 78 Q HN 0.449 nan 8.270 nan 0.000 0.413 79 W N 1.344 122.698 121.300 0.090 0.000 2.238 79 W HA 0.064 4.470 4.660 -0.423 0.000 0.321 79 W C 1.505 178.050 176.519 0.042 0.000 1.293 79 W CA -0.024 57.356 57.345 0.059 0.000 1.204 79 W CB 0.920 30.407 29.460 0.044 0.000 1.167 79 W HN 0.784 nan 8.180 nan 0.000 0.553 80 S N 0.594 116.474 115.700 0.301 0.000 2.469 80 S HA -0.268 3.944 4.470 -0.430 0.000 0.238 80 S C 1.220 175.903 174.600 0.139 0.000 0.998 80 S CA 1.374 59.675 58.200 0.168 0.000 0.957 80 S CB -0.336 62.941 63.200 0.130 0.000 0.764 80 S HN 0.671 nan 8.310 nan 0.000 0.514 81 N N 1.455 120.252 118.700 0.162 0.000 2.268 81 N HA 0.338 4.820 4.740 -0.430 0.000 0.204 81 N C 0.720 176.288 175.510 0.096 0.000 1.124 81 N CA 0.416 53.518 53.050 0.087 0.000 0.838 81 N CB -0.124 38.379 38.487 0.028 0.000 0.994 81 N HN 0.637 nan 8.380 nan 0.000 0.489 82 A N -1.769 121.144 122.820 0.153 0.000 2.887 82 A HA -0.092 3.970 4.320 -0.430 0.000 0.257 82 A C 0.742 178.420 177.584 0.157 0.000 1.372 82 A CA 0.662 52.785 52.037 0.143 0.000 0.879 82 A CB -2.281 16.771 19.000 0.086 0.000 1.082 82 A HN 1.007 nan 8.150 nan 0.000 0.703 83 A N -0.581 122.357 122.820 0.196 0.000 2.407 83 A HA 0.626 4.688 4.320 -0.430 0.000 0.248 83 A C 0.480 178.251 177.584 0.312 0.000 1.082 83 A CA 0.599 52.721 52.037 0.141 0.000 0.785 83 A CB 0.203 19.143 19.000 -0.099 0.000 1.020 83 A HN 1.367 nan 8.150 nan 0.000 0.489 84 M N 1.690 121.420 119.600 0.217 0.000 2.233 84 M HA 0.287 4.509 4.480 -0.430 0.000 0.350 84 M C -0.629 175.870 176.300 0.331 0.000 1.176 84 M CA -0.590 54.850 55.300 0.234 0.000 1.150 84 M CB 0.584 33.271 32.600 0.145 0.000 1.530 84 M HN 0.639 nan 8.290 nan 0.000 0.459 85 L N 6.436 127.843 121.223 0.307 0.000 2.342 85 L HA 0.216 4.298 4.340 -0.430 0.000 0.285 85 L C -0.271 176.733 176.870 0.223 0.000 1.095 85 L CA 0.962 55.987 54.840 0.307 0.000 0.843 85 L CB -0.132 42.014 42.059 0.145 0.000 1.201 85 L HN 0.806 nan 8.230 nan 0.000 0.445 86 K N 3.573 124.119 120.400 0.243 0.000 2.494 86 K HA 0.105 4.167 4.320 -0.430 0.000 0.201 86 K C -0.356 176.352 176.600 0.179 0.000 1.338 86 K CA -0.352 56.042 56.287 0.178 0.000 0.935 86 K CB -0.003 32.591 32.500 0.157 0.000 1.514 86 K HN 0.312 nan 8.250 nan 0.000 0.490 87 Y N 2.708 123.075 120.300 0.111 0.000 2.397 87 Y HA 0.191 4.487 4.550 -0.425 0.000 0.335 87 Y C -0.508 175.432 175.900 0.066 0.000 1.213 87 Y CA 0.573 58.719 58.100 0.075 0.000 1.391 87 Y CB 1.081 39.573 38.460 0.053 0.000 1.293 87 Y HN -0.122 nan 8.280 nan 0.000 0.557 88 T N 5.069 119.114 114.554 -0.848 0.000 2.923 88 T HA 0.248 4.340 4.350 -0.430 0.000 0.311 88 T C -1.768 172.481 174.700 -0.751 0.000 1.183 88 T CA -0.653 61.069 62.100 -0.631 0.000 1.020 88 T CB 1.210 69.948 68.868 -0.216 0.000 1.165 88 T HN 0.574 nan 8.240 nan 0.000 0.482 89 D N 1.563 121.625 120.400 -0.563 0.000 3.407 89 D HA 0.228 4.610 4.640 -0.430 0.000 0.291 89 D C -1.206 174.968 176.300 -0.208 0.000 1.309 89 D CA -0.375 53.442 54.000 -0.304 0.000 0.747 89 D CB 0.176 40.869 40.800 -0.178 0.000 1.343 89 D HN 0.388 nan 8.370 nan 0.000 0.631 90 W N 1.197 122.419 121.300 -0.131 0.000 2.251 90 W HA 0.411 4.836 4.660 -0.391 0.000 0.327 90 W C 1.579 178.068 176.519 -0.050 0.000 1.361 90 W CA -0.477 56.806 57.345 -0.103 0.000 1.234 90 W CB 0.849 30.232 29.460 -0.129 0.000 1.212 90 W HN 0.259 nan 8.180 nan 0.000 0.557 91 A N 2.096 125.049 122.820 0.221 0.000 1.929 91 A HA -0.045 4.017 4.320 -0.430 0.000 0.216 91 A C 0.640 178.304 177.584 0.133 0.000 1.176 91 A CA 1.091 53.214 52.037 0.145 0.000 0.628 91 A CB -0.091 18.991 19.000 0.136 0.000 0.816 91 A HN 0.535 nan 8.150 nan 0.000 0.444 92 E N -1.157 119.151 120.200 0.180 0.000 2.222 92 E HA 0.275 4.367 4.350 -0.430 0.000 0.267 92 E C 0.059 176.672 176.600 0.023 0.000 0.884 92 E CA -0.384 56.048 56.400 0.053 0.000 0.764 92 E CB 1.839 31.502 29.700 -0.062 0.000 1.169 92 E HN 0.471 nan 8.360 nan 0.000 0.413 93 E N 1.394 121.546 120.200 -0.080 0.000 2.033 93 E HA -0.002 4.090 4.350 -0.430 0.000 0.189 93 E C -0.229 176.236 176.600 -0.226 0.000 0.979 93 E CA 0.792 57.086 56.400 -0.176 0.000 0.802 93 E CB 0.424 30.042 29.700 -0.136 0.000 0.763 93 E HN 0.271 nan 8.360 nan 0.000 0.449 94 S N -1.418 114.173 115.700 -0.181 0.000 2.569 94 S HA 0.460 4.672 4.470 -0.430 0.000 0.280 94 S C -1.520 172.974 174.600 -0.176 0.000 1.111 94 S CA -0.667 57.438 58.200 -0.158 0.000 0.887 94 S CB 1.275 64.348 63.200 -0.212 0.000 1.095 94 S HN 0.158 nan 8.310 nan 0.000 0.476 95 Y N 0.196 120.400 120.300 -0.162 0.000 2.429 95 Y HA 0.585 4.891 4.550 -0.407 0.000 0.342 95 Y C 0.113 175.832 175.900 -0.302 0.000 1.004 95 Y CA -0.439 57.569 58.100 -0.153 0.000 1.075 95 Y CB 1.427 39.783 38.460 -0.173 0.000 1.214 95 Y HN 0.672 nan 8.280 nan 0.000 0.455 96 c N 2.049 120.636 118.600 -0.021 0.000 2.848 96 c HA 0.760 5.072 4.570 -0.430 0.000 0.317 96 c C -0.544 173.690 174.090 0.239 0.000 1.260 96 c CA -0.992 55.270 56.329 -0.111 0.000 1.656 96 c CB 1.685 43.982 42.510 -0.355 0.000 2.174 96 c HN 0.538 nan 8.230 nan 0.000 0.479 97 V N 2.204 122.238 119.914 0.200 0.000 2.472 97 V HA 0.565 4.427 4.120 -0.430 0.000 0.290 97 V C -0.593 175.802 176.094 0.502 0.000 1.037 97 V CA -0.262 62.191 62.300 0.255 0.000 0.908 97 V CB 0.811 32.638 31.823 0.006 0.000 0.985 97 V HN 0.914 nan 8.190 nan 0.000 0.454 98 Y N 3.428 123.912 120.300 0.306 0.000 2.677 98 Y HA 0.910 5.190 4.550 -0.450 0.000 0.334 98 Y C -1.153 174.941 175.900 0.325 0.000 1.154 98 Y CA -2.107 56.145 58.100 0.254 0.000 1.070 98 Y CB 1.857 40.279 38.460 -0.063 0.000 1.294 98 Y HN 0.566 nan 8.280 nan 0.000 0.475 99 F N -1.009 119.103 119.950 0.271 0.000 2.631 99 F HA 0.741 5.007 4.527 -0.435 0.000 0.308 99 F C -1.561 174.460 175.800 0.368 0.000 1.097 99 F CA -1.737 56.376 58.000 0.188 0.000 0.952 99 F CB 1.842 40.976 39.000 0.223 0.000 1.307 99 F HN 0.460 nan 8.300 nan 0.000 0.450 100 K N 1.078 121.704 120.400 0.376 0.000 2.174 100 K HA 0.313 4.375 4.320 -0.430 0.000 0.275 100 K C 0.725 177.553 176.600 0.380 0.000 1.015 100 K CA -0.049 56.423 56.287 0.308 0.000 0.933 100 K CB 1.563 34.276 32.500 0.356 0.000 1.025 100 K HN 0.833 nan 8.250 nan 0.000 0.463 101 S N -0.168 115.726 115.700 0.323 0.000 2.595 101 S HA -0.146 4.066 4.470 -0.430 0.000 0.235 101 S C 1.632 176.303 174.600 0.119 0.000 0.974 101 S CA 1.315 59.693 58.200 0.297 0.000 0.942 101 S CB -0.650 62.775 63.200 0.374 0.000 0.766 101 S HN 0.813 nan 8.310 nan 0.000 0.536 102 T N -0.323 114.302 114.554 0.119 0.000 2.939 102 T HA 0.128 4.219 4.350 -0.430 0.000 0.254 102 T C 0.470 175.141 174.700 -0.048 0.000 1.041 102 T CA 0.561 62.611 62.100 -0.082 0.000 1.142 102 T CB -0.647 68.222 68.868 0.001 0.000 0.874 102 T HN 0.700 nan 8.240 nan 0.000 0.452 103 N N 0.996 119.738 118.700 0.070 0.000 2.732 103 N HA 0.336 4.818 4.740 -0.430 0.000 0.259 103 N C -0.600 174.962 175.510 0.087 0.000 1.402 103 N CA -0.766 52.308 53.050 0.040 0.000 0.829 103 N CB 0.436 38.938 38.487 0.024 0.000 1.495 103 N HN 0.127 nan 8.380 nan 0.000 0.511 104 N N -0.960 117.739 118.700 -0.002 0.000 2.370 104 N HA 0.031 4.513 4.740 -0.430 0.000 0.198 104 N C -0.663 174.903 175.510 0.093 0.000 1.156 104 N CA 0.014 53.035 53.050 -0.050 0.000 0.839 104 N CB 0.197 38.577 38.487 -0.178 0.000 0.989 104 N HN 0.318 nan 8.380 nan 0.000 0.468 105 K N 0.856 121.336 120.400 0.134 0.000 2.322 105 K HA 0.056 4.117 4.320 -0.430 0.000 0.283 105 K C -0.328 176.471 176.600 0.331 0.000 1.042 105 K CA -0.306 56.083 56.287 0.170 0.000 0.958 105 K CB 0.287 32.841 32.500 0.090 0.000 0.984 105 K HN 0.205 nan 8.250 nan 0.000 0.473 106 W N 3.069 124.389 121.300 0.033 0.000 2.210 106 W HA 0.161 4.570 4.660 -0.418 0.000 0.330 106 W C 0.754 177.237 176.519 -0.061 0.000 1.334 106 W CA -0.231 57.136 57.345 0.038 0.000 1.227 106 W CB -0.043 29.462 29.460 0.075 0.000 1.178 106 W HN 0.332 nan 8.180 nan 0.000 0.560 107 R N 1.395 121.859 120.500 -0.060 0.000 2.837 107 R HA 0.610 4.692 4.340 -0.430 0.000 0.271 107 R C -0.494 175.705 176.300 -0.168 0.000 0.993 107 R CA -1.055 54.880 56.100 -0.275 0.000 0.931 107 R CB 2.242 32.079 30.300 -0.770 0.000 1.206 107 R HN 0.233 nan 8.270 nan 0.000 0.474 108 S N 0.870 116.681 115.700 0.185 0.000 2.565 108 S HA 0.694 4.906 4.470 -0.430 0.000 0.290 108 S C -0.923 174.099 174.600 0.703 0.000 1.150 108 S CA -0.478 57.973 58.200 0.418 0.000 1.058 108 S CB 0.968 64.416 63.200 0.413 0.000 1.032 108 S HN 0.426 nan 8.310 nan 0.000 0.510 109 I N 1.214 122.214 120.570 0.716 0.000 2.746 109 I HA 0.201 4.113 4.170 -0.430 0.000 0.290 109 I C -0.292 175.907 176.117 0.138 0.000 1.600 109 I CA -0.020 61.560 61.300 0.467 0.000 1.019 109 I CB 1.898 40.036 38.000 0.231 0.000 1.426 109 I HN 0.600 nan 8.210 nan 0.000 0.460 110 T N 5.007 119.385 114.554 -0.294 0.000 2.905 110 T HA 0.024 4.116 4.350 -0.430 0.000 0.299 110 T C 1.330 176.002 174.700 -0.046 0.000 1.024 110 T CA 0.550 62.369 62.100 -0.469 0.000 1.151 110 T CB 0.022 68.663 68.868 -0.378 0.000 0.987 110 T HN 0.765 nan 8.240 nan 0.000 0.535 111 c N 4.693 123.223 118.600 -0.116 0.000 2.422 111 c HA -0.014 4.298 4.570 -0.430 0.000 0.286 111 c C 2.407 176.501 174.090 0.007 0.000 1.412 111 c CA 0.687 56.961 56.329 -0.092 0.000 1.786 111 c CB -1.481 40.865 42.510 -0.272 0.000 1.835 111 c HN 0.947 nan 8.230 nan 0.000 0.533 112 R N -0.289 120.215 120.500 0.006 0.000 2.310 112 R HA 0.161 4.243 4.340 -0.430 0.000 0.202 112 R C 0.787 177.141 176.300 0.091 0.000 0.933 112 R CA -0.029 56.087 56.100 0.026 0.000 1.054 112 R CB -0.241 30.047 30.300 -0.021 0.000 0.985 112 R HN 0.321 nan 8.270 nan 0.000 0.489 113 M N 1.535 121.234 119.600 0.166 0.000 2.232 113 M HA 0.198 4.420 4.480 -0.430 0.000 0.321 113 M C -0.604 175.818 176.300 0.203 0.000 1.101 113 M CA -0.857 54.510 55.300 0.113 0.000 1.181 113 M CB 0.607 33.219 32.600 0.021 0.000 1.432 113 M HN 0.034 nan 8.290 nan 0.000 0.457 114 I N 2.955 123.539 120.570 0.023 0.000 2.392 114 I HA 0.730 4.642 4.170 -0.430 0.000 0.295 114 I C -0.309 175.686 176.117 -0.203 0.000 0.985 114 I CA 0.220 61.528 61.300 0.012 0.000 1.221 114 I CB 1.352 39.328 38.000 -0.041 0.000 1.366 114 I HN 0.842 nan 8.210 nan 0.000 0.467 115 A N 4.745 127.424 122.820 -0.234 0.000 2.557 115 A HA 0.693 4.755 4.320 -0.430 0.000 0.292 115 A C -0.916 176.456 177.584 -0.353 0.000 1.139 115 A CA -0.787 50.904 52.037 -0.576 0.000 0.665 115 A CB 1.008 19.254 19.000 -1.257 0.000 1.285 115 A HN 0.539 nan 8.150 nan 0.000 0.433 116 N N -0.984 117.369 118.700 -0.578 0.000 2.495 116 N HA 0.851 5.333 4.740 -0.430 0.000 0.294 116 N C -0.736 174.814 175.510 0.067 0.000 1.276 116 N CA 0.474 53.260 53.050 -0.440 0.000 0.973 116 N CB 0.407 38.198 38.487 -1.159 0.000 1.143 116 N HN 0.746 nan 8.380 nan 0.000 0.589 117 F N -3.396 116.626 119.950 0.120 0.000 2.858 117 F HA 0.596 4.873 4.527 -0.417 0.000 0.319 117 F C -1.591 174.518 175.800 0.514 0.000 1.166 117 F CA -1.191 57.034 58.000 0.375 0.000 0.899 117 F CB 0.546 39.713 39.000 0.278 0.000 1.332 117 F HN 0.045 nan 8.300 nan 0.000 0.461 118 V N 0.780 121.062 119.914 0.613 0.000 2.656 118 V HA 0.602 4.464 4.120 -0.430 0.000 0.307 118 V C -0.564 175.844 176.094 0.523 0.000 1.051 118 V CA -0.754 61.840 62.300 0.488 0.000 0.893 118 V CB 1.488 33.570 31.823 0.432 0.000 0.999 118 V HN 1.122 nan 8.190 nan 0.000 0.426 119 c N 3.186 122.102 118.600 0.526 0.000 2.358 119 c HA 0.868 5.180 4.570 -0.430 0.000 0.354 119 c C 0.088 174.478 174.090 0.501 0.000 1.183 119 c CA -0.362 56.274 56.329 0.512 0.000 2.150 119 c CB 1.154 44.018 42.510 0.591 0.000 2.361 119 c HN 1.052 nan 8.230 nan 0.000 0.535 120 E N 0.571 121.017 120.200 0.409 0.000 2.392 120 E HA 0.735 4.827 4.350 -0.430 0.000 0.279 120 E C -1.758 174.932 176.600 0.150 0.000 0.964 120 E CA -0.451 56.031 56.400 0.137 0.000 0.777 120 E CB 1.918 31.621 29.700 0.004 0.000 1.249 120 E HN 0.662 nan 8.360 nan 0.000 0.449 121 F N -0.250 119.608 119.950 -0.153 0.000 2.719 121 F HA 0.363 4.630 4.527 -0.433 0.000 0.309 121 F C -1.461 174.067 175.800 -0.453 0.000 1.138 121 F CA -1.029 56.827 58.000 -0.239 0.000 0.943 121 F CB 1.246 40.069 39.000 -0.295 0.000 1.304 121 F HN 0.432 nan 8.300 nan 0.000 0.445 122 Q N 2.383 122.087 119.800 -0.160 0.000 2.296 122 Q HA 0.646 4.728 4.340 -0.430 0.000 0.262 122 Q C 0.175 176.140 176.000 -0.058 0.000 0.981 122 Q CA -0.292 55.257 55.803 -0.423 0.000 0.905 122 Q CB 1.450 30.017 28.738 -0.285 0.000 1.186 122 Q HN 1.022 nan 8.270 nan 0.000 0.399 123 A N 0.000 122.730 122.820 -0.150 0.000 2.254 123 A HA 0.000 4.062 4.320 -0.430 0.000 0.244 123 A CA 0.000 52.039 52.037 0.004 0.000 0.836 123 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486