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 1x2w_1_B DATA FIRST_RESID 1 DATA SEQUENCE DcPSDWSSYE GHcYKPFSEP KNWADAENFc TQQHAGGHLV SFQSSEEADF DATA SEQUENCE VVKLAFQTFG HSIFWMGLSN VWNQCNWQWS NAAMLRYKAW AEESYcVYFK DATA SEQUENCE STNNKWRSRA cRMMAQFVcE 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 0.000 176.318 176.300 0.031 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.814 40.800 0.023 0.000 0.688 2 c N 2.015 120.644 118.600 0.049 0.000 2.407 2 c HA 0.791 5.360 4.570 -0.002 0.000 0.366 2 c C -1.989 172.185 174.090 0.139 0.000 1.213 2 c CA -1.176 55.199 56.329 0.077 0.000 2.011 2 c CB 0.938 43.488 42.510 0.067 0.000 2.306 2 c HN 0.549 nan 8.230 nan 0.000 0.527 3 P HA 0.095 nan 4.420 nan 0.000 0.269 3 P C 0.658 178.123 177.300 0.275 0.000 1.215 3 P CA 0.207 63.441 63.100 0.224 0.000 0.780 3 P CB 0.558 32.412 31.700 0.256 0.000 0.898 4 S N 0.700 116.525 115.700 0.209 0.000 2.419 4 S HA -0.202 4.266 4.470 -0.002 0.000 0.235 4 S C 1.176 175.887 174.600 0.186 0.000 1.019 4 S CA 1.539 59.841 58.200 0.169 0.000 0.982 4 S CB -0.833 62.436 63.200 0.115 0.000 0.789 4 S HN 0.613 nan 8.310 nan 0.000 0.490 5 D N -1.202 119.357 120.400 0.266 0.000 2.349 5 D HA 0.037 4.676 4.640 -0.002 0.000 0.215 5 D C -0.039 176.342 176.300 0.136 0.000 1.016 5 D CA -0.094 54.007 54.000 0.170 0.000 0.870 5 D CB -0.245 40.643 40.800 0.147 0.000 0.917 5 D HN 0.515 nan 8.370 nan 0.000 0.524 6 W N 0.899 122.260 121.300 0.102 0.000 2.578 6 W HA 0.532 5.189 4.660 -0.004 0.000 0.364 6 W C -0.054 176.534 176.519 0.115 0.000 1.144 6 W CA -0.768 56.648 57.345 0.117 0.000 1.242 6 W CB 1.349 30.896 29.460 0.146 0.000 1.382 6 W HN -0.384 nan 8.180 nan 0.000 0.625 7 S N 0.722 116.672 115.700 0.416 0.000 2.519 7 S HA 0.468 4.936 4.470 -0.002 0.000 0.309 7 S C -0.389 174.504 174.600 0.489 0.000 1.100 7 S CA -0.896 57.544 58.200 0.399 0.000 1.059 7 S CB 1.178 64.610 63.200 0.387 0.000 1.008 7 S HN 0.367 nan 8.310 nan 0.000 0.478 8 S N 2.190 118.079 115.700 0.315 0.000 2.610 8 S HA 0.697 5.165 4.470 -0.002 0.000 0.273 8 S C -0.930 173.720 174.600 0.084 0.000 1.274 8 S CA -0.505 57.815 58.200 0.200 0.000 1.023 8 S CB 0.631 63.872 63.200 0.069 0.000 0.962 8 S HN 0.788 nan 8.310 nan 0.000 0.523 9 Y N 0.702 120.960 120.300 -0.070 0.000 2.252 9 Y HA 0.215 4.764 4.550 -0.003 0.000 0.321 9 Y C -0.929 174.958 175.900 -0.021 0.000 1.208 9 Y CA -0.268 57.642 58.100 -0.316 0.000 1.258 9 Y CB 0.209 38.054 38.460 -1.023 0.000 1.235 9 Y HN 1.040 nan 8.280 nan 0.000 0.408 10 E N 3.854 123.801 120.200 -0.421 0.000 2.252 10 E HA -0.219 4.130 4.350 -0.002 0.000 0.199 10 E C 1.002 177.569 176.600 -0.055 0.000 1.352 10 E CA 0.987 57.233 56.400 -0.257 0.000 0.682 10 E CB -1.315 28.196 29.700 -0.315 0.000 1.142 10 E HN 1.452 nan 8.360 nan 0.000 0.367 11 G N 0.627 109.355 108.800 -0.120 0.000 2.187 11 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.261 11 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.261 11 G C -0.005 174.652 174.900 -0.405 0.000 1.000 11 G CA 0.960 45.931 45.100 -0.215 0.000 0.718 11 G HN 0.650 nan 8.290 nan 0.000 0.519 12 H N -1.488 117.525 119.070 -0.094 0.000 2.821 12 H HA 0.554 5.110 4.556 0.000 0.000 0.373 12 H C -0.513 174.570 175.328 -0.409 0.000 1.165 12 H CA -0.125 55.754 56.048 -0.281 0.000 1.154 12 H CB 1.908 31.525 29.762 -0.241 0.000 1.765 12 H HN 0.213 nan 8.280 nan 0.000 0.549 13 c N 2.928 121.101 118.600 -0.712 0.000 2.351 13 c HA 0.540 5.109 4.570 -0.002 0.000 0.326 13 c C -0.678 173.266 174.090 -0.244 0.000 1.272 13 c CA -0.783 55.204 56.329 -0.570 0.000 1.650 13 c CB -0.819 40.841 42.510 -1.417 0.000 2.257 13 c HN 0.574 nan 8.230 nan 0.000 0.505 14 Y N 1.026 121.588 120.300 0.436 0.000 2.499 14 Y HA 0.692 5.240 4.550 -0.004 0.000 0.347 14 Y C 0.062 176.087 175.900 0.210 0.000 0.987 14 Y CA -0.871 57.490 58.100 0.435 0.000 1.044 14 Y CB 1.371 40.041 38.460 0.349 0.000 1.245 14 Y HN 0.559 nan 8.280 nan 0.000 0.461 15 K N 4.317 124.741 120.400 0.041 0.000 2.588 15 K HA 0.417 4.736 4.320 -0.002 0.000 0.250 15 K C -3.424 173.068 176.600 -0.180 0.000 0.972 15 K CA -1.904 54.143 56.287 -0.399 0.000 0.821 15 K CB 2.442 34.121 32.500 -1.369 0.000 1.249 15 K HN 0.303 nan 8.250 nan 0.000 0.442 16 P HA 0.364 nan 4.420 nan 0.000 0.284 16 P C -1.098 176.113 177.300 -0.148 0.000 1.258 16 P CA -0.439 62.672 63.100 0.018 0.000 0.824 16 P CB 0.759 32.489 31.700 0.050 0.000 1.038 17 F N -0.311 119.531 119.950 -0.180 0.000 2.577 17 F HA 0.250 4.775 4.527 -0.003 0.000 0.318 17 F C 1.705 177.139 175.800 -0.611 0.000 1.065 17 F CA -0.257 57.507 58.000 -0.393 0.000 0.929 17 F CB 1.862 40.321 39.000 -0.902 0.000 1.237 17 F HN 0.278 nan 8.300 nan 0.000 0.468 18 S N -0.927 114.466 115.700 -0.512 0.000 2.441 18 S HA 0.075 4.543 4.470 -0.002 0.000 0.224 18 S C 0.491 174.831 174.600 -0.432 0.000 1.043 18 S CA 0.122 57.822 58.200 -0.834 0.000 0.948 18 S CB -0.228 62.480 63.200 -0.820 0.000 0.810 18 S HN 0.537 nan 8.310 nan 0.000 0.504 19 E N 4.024 124.083 120.200 -0.235 0.000 2.463 19 E HA 0.202 4.551 4.350 -0.002 0.000 0.248 19 E C -2.540 174.018 176.600 -0.070 0.000 1.106 19 E CA -1.564 54.749 56.400 -0.144 0.000 0.946 19 E CB 0.282 29.912 29.700 -0.118 0.000 0.971 19 E HN 0.321 nan 8.360 nan 0.000 0.478 20 P HA 0.028 nan 4.420 nan 0.000 0.267 20 P C -0.632 176.652 177.300 -0.027 0.000 1.205 20 P CA 0.550 63.602 63.100 -0.080 0.000 0.765 20 P CB 0.594 32.206 31.700 -0.145 0.000 0.828 21 K N 1.761 122.181 120.400 0.033 0.000 2.508 21 K HA 0.278 4.596 4.320 -0.002 0.000 0.260 21 K C -0.099 176.610 176.600 0.180 0.000 0.949 21 K CA -0.978 55.308 56.287 -0.002 0.000 0.834 21 K CB 2.184 34.571 32.500 -0.188 0.000 1.365 21 K HN 0.465 nan 8.250 nan 0.000 0.437 22 N N -0.407 118.353 118.700 0.100 0.000 2.354 22 N HA -0.014 4.725 4.740 -0.002 0.000 0.246 22 N C 0.575 176.045 175.510 -0.066 0.000 1.285 22 N CA -0.525 52.636 53.050 0.185 0.000 0.925 22 N CB 0.759 39.278 38.487 0.053 0.000 1.174 22 N HN 0.654 nan 8.380 nan 0.000 0.478 23 W N 0.923 121.829 121.300 -0.656 0.000 2.317 23 W HA -0.248 4.414 4.660 0.002 0.000 0.318 23 W C 2.465 178.595 176.519 -0.648 0.000 1.227 23 W CA 2.494 59.088 57.345 -1.252 0.000 1.269 23 W CB -0.564 28.087 29.460 -1.348 0.000 1.155 23 W HN 0.748 nan 8.180 nan 0.000 0.484 24 A N 0.170 122.937 122.820 -0.088 0.000 1.883 24 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 24 A C 1.691 179.095 177.584 -0.300 0.000 1.186 24 A CA 2.285 54.264 52.037 -0.097 0.000 0.624 24 A CB -1.154 17.861 19.000 0.026 0.000 0.822 24 A HN 0.354 nan 8.150 nan 0.000 0.444 25 D N -0.052 120.192 120.400 -0.259 0.000 2.178 25 D HA 0.002 4.640 4.640 -0.002 0.000 0.202 25 D C 2.182 178.252 176.300 -0.383 0.000 0.974 25 D CA 1.365 55.222 54.000 -0.239 0.000 0.841 25 D CB -0.439 40.262 40.800 -0.164 0.000 0.953 25 D HN 0.446 nan 8.370 nan 0.000 0.478 26 A N 1.020 123.454 122.820 -0.644 0.000 1.855 26 A HA -0.203 4.116 4.320 -0.002 0.000 0.215 26 A C 2.163 179.265 177.584 -0.802 0.000 1.191 26 A CA 1.877 53.258 52.037 -1.094 0.000 0.613 26 A CB -0.556 17.689 19.000 -1.258 0.000 0.829 26 A HN 0.160 nan 8.150 nan 0.000 0.442 27 E N 0.974 120.660 120.200 -0.857 0.000 2.023 27 E HA -0.248 4.101 4.350 -0.002 0.000 0.196 27 E C 1.927 178.327 176.600 -0.333 0.000 1.003 27 E CA 1.994 57.997 56.400 -0.662 0.000 0.809 27 E CB -0.617 28.470 29.700 -1.023 0.000 0.755 27 E HN 0.663 nan 8.360 nan 0.000 0.449 28 N N -1.038 117.489 118.700 -0.288 0.000 2.094 28 N HA -0.221 4.518 4.740 -0.002 0.000 0.191 28 N C 2.008 177.447 175.510 -0.119 0.000 1.023 28 N CA 1.452 54.406 53.050 -0.159 0.000 0.857 28 N CB -0.372 38.044 38.487 -0.118 0.000 1.013 28 N HN 0.291 nan 8.380 nan 0.000 0.426 29 F N 1.850 121.640 119.950 -0.266 0.000 2.095 29 F HA -0.218 4.307 4.527 -0.003 0.000 0.298 29 F C 2.644 178.344 175.800 -0.166 0.000 1.104 29 F CA 1.408 59.282 58.000 -0.211 0.000 1.232 29 F CB -0.635 38.209 39.000 -0.260 0.000 0.987 29 F HN 0.136 nan 8.300 nan 0.000 0.475 30 c N 0.449 119.033 118.600 -0.028 0.000 2.413 30 c HA -0.235 4.334 4.570 -0.002 0.000 0.276 30 c C 2.970 177.009 174.090 -0.086 0.000 1.248 30 c CA 1.959 58.290 56.329 0.003 0.000 1.742 30 c CB -1.667 40.904 42.510 0.101 0.000 2.017 30 c HN 0.729 nan 8.230 nan 0.000 0.481 31 T N -0.839 113.611 114.554 -0.173 0.000 2.929 31 T HA -0.210 4.139 4.350 -0.002 0.000 0.271 31 T C 1.303 175.890 174.700 -0.188 0.000 1.085 31 T CA 1.500 63.464 62.100 -0.227 0.000 1.125 31 T CB -0.465 68.263 68.868 -0.235 0.000 0.874 31 T HN 0.735 nan 8.240 nan 0.000 0.494 32 Q N -0.147 119.513 119.800 -0.232 0.000 2.319 32 Q HA 0.193 4.532 4.340 -0.002 0.000 0.202 32 Q C 1.797 177.657 176.000 -0.233 0.000 0.896 32 Q CA 0.035 55.691 55.803 -0.244 0.000 0.942 32 Q CB 0.295 28.856 28.738 -0.294 0.000 1.083 32 Q HN 0.472 nan 8.270 nan 0.000 0.510 33 Q N -0.382 119.330 119.800 -0.147 0.000 2.396 33 Q HA 0.105 4.443 4.340 -0.002 0.000 0.209 33 Q C 0.157 176.278 176.000 0.202 0.000 0.906 33 Q CA 0.713 56.564 55.803 0.079 0.000 0.927 33 Q CB 0.812 29.732 28.738 0.303 0.000 1.069 33 Q HN 0.277 nan 8.270 nan 0.000 0.523 34 H N -1.426 117.578 119.070 -0.109 0.000 3.057 34 H HA 0.326 4.881 4.556 -0.002 0.000 0.308 34 H C -1.456 173.641 175.328 -0.385 0.000 1.276 34 H CA -0.318 55.506 56.048 -0.374 0.000 1.325 34 H CB 0.978 30.228 29.762 -0.853 0.000 1.963 34 H HN -0.003 nan 8.280 nan 0.000 0.524 35 A N 0.989 123.608 122.820 -0.334 0.000 2.565 35 A HA 0.399 4.718 4.320 -0.002 0.000 0.237 35 A C 1.511 179.082 177.584 -0.023 0.000 1.053 35 A CA 1.305 53.249 52.037 -0.155 0.000 0.755 35 A CB -0.848 18.024 19.000 -0.214 0.000 0.980 35 A HN 1.767 nan 8.150 nan 0.000 0.506 36 G N 1.716 110.485 108.800 -0.051 0.000 2.179 36 G HA2 0.033 3.991 3.960 -0.002 0.000 0.257 36 G HA3 0.033 3.991 3.960 -0.002 0.000 0.257 36 G C 0.760 175.660 174.900 0.000 0.000 1.010 36 G CA 0.715 45.820 45.100 0.008 0.000 0.736 36 G HN 1.964 nan 8.290 nan 0.000 0.513 37 G N -0.834 107.896 108.800 -0.117 0.000 2.415 37 G HA2 0.594 4.553 3.960 -0.002 0.000 0.269 37 G HA3 0.594 4.553 3.960 -0.002 0.000 0.269 37 G C -0.303 174.398 174.900 -0.330 0.000 1.209 37 G CA -0.181 44.909 45.100 -0.017 0.000 0.835 37 G HN 0.505 nan 8.290 nan 0.000 0.534 38 H N 0.059 119.232 119.070 0.171 0.000 2.948 38 H HA 0.227 4.783 4.556 0.000 0.000 0.315 38 H C -0.468 174.933 175.328 0.122 0.000 1.360 38 H CA -0.696 55.405 56.048 0.088 0.000 1.125 38 H CB 1.274 31.077 29.762 0.069 0.000 1.844 38 H HN 0.298 nan 8.280 nan 0.000 0.529 39 L N 1.374 122.704 121.223 0.178 0.000 2.461 39 L HA 0.028 4.366 4.340 -0.002 0.000 0.272 39 L C 1.008 177.985 176.870 0.180 0.000 1.197 39 L CA -0.121 54.809 54.840 0.151 0.000 0.836 39 L CB 0.627 42.678 42.059 -0.013 0.000 1.105 39 L HN 0.240 nan 8.230 nan 0.000 0.477 40 V N 3.266 123.309 119.914 0.216 0.000 3.032 40 V HA 0.093 4.212 4.120 -0.002 0.000 0.307 40 V C 0.368 176.406 176.094 -0.094 0.000 1.097 40 V CA 0.123 62.520 62.300 0.162 0.000 1.191 40 V CB 1.410 33.406 31.823 0.289 0.000 0.964 40 V HN 0.928 nan 8.190 nan 0.000 0.494 41 S N 5.947 121.584 115.700 -0.104 0.000 2.548 41 S HA 0.762 5.231 4.470 -0.002 0.000 0.286 41 S C -1.191 173.364 174.600 -0.074 0.000 1.098 41 S CA -0.692 57.389 58.200 -0.197 0.000 0.930 41 S CB 1.694 64.874 63.200 -0.033 0.000 1.070 41 S HN 0.498 nan 8.310 nan 0.000 0.480 42 F N 1.313 121.346 119.950 0.138 0.000 2.402 42 F HA 0.569 5.089 4.527 -0.011 0.000 0.355 42 F C 1.049 176.972 175.800 0.205 0.000 1.123 42 F CA -0.993 57.113 58.000 0.177 0.000 1.021 42 F CB 1.860 41.005 39.000 0.241 0.000 1.160 42 F HN 0.600 nan 8.300 nan 0.000 0.451 43 Q N 1.033 121.039 119.800 0.344 0.000 2.352 43 Q HA 0.191 4.529 4.340 -0.002 0.000 0.212 43 Q C -0.018 176.097 176.000 0.191 0.000 0.888 43 Q CA 0.108 56.052 55.803 0.235 0.000 0.934 43 Q CB 0.670 29.514 28.738 0.178 0.000 1.093 43 Q HN 0.681 nan 8.270 nan 0.000 0.523 44 S N -3.257 112.556 115.700 0.188 0.000 2.625 44 S HA 0.459 4.928 4.470 -0.002 0.000 0.271 44 S C 0.324 174.949 174.600 0.042 0.000 1.161 44 S CA -0.371 57.895 58.200 0.110 0.000 0.820 44 S CB 1.227 64.495 63.200 0.112 0.000 1.137 44 S HN -0.078 nan 8.310 nan 0.000 0.470 45 S N 0.818 116.519 115.700 0.001 0.000 2.371 45 S HA -0.046 4.423 4.470 -0.002 0.000 0.224 45 S C 1.461 175.998 174.600 -0.106 0.000 1.029 45 S CA 1.592 59.753 58.200 -0.064 0.000 0.978 45 S CB -0.583 62.588 63.200 -0.048 0.000 0.833 45 S HN 0.796 nan 8.310 nan 0.000 0.466 46 E N 1.606 121.784 120.200 -0.036 0.000 2.072 46 E HA -0.137 4.211 4.350 -0.002 0.000 0.191 46 E C 1.994 178.500 176.600 -0.158 0.000 0.985 46 E CA 1.113 57.499 56.400 -0.023 0.000 0.801 46 E CB -0.273 29.500 29.700 0.122 0.000 0.750 46 E HN 0.706 nan 8.360 nan 0.000 0.452 47 E N 0.687 120.824 120.200 -0.105 0.000 2.058 47 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 47 E C 1.999 178.329 176.600 -0.451 0.000 0.997 47 E CA 1.286 57.528 56.400 -0.264 0.000 0.801 47 E CB -0.177 29.581 29.700 0.097 0.000 0.746 47 E HN 0.224 nan 8.360 nan 0.000 0.450 48 A N 1.275 123.744 122.820 -0.586 0.000 1.902 48 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 48 A C 1.889 179.002 177.584 -0.785 0.000 1.181 48 A CA 1.876 53.177 52.037 -1.227 0.000 0.623 48 A CB -0.625 17.621 19.000 -1.257 0.000 0.818 48 A HN 0.350 nan 8.150 nan 0.000 0.443 49 D N -0.979 119.131 120.400 -0.482 0.000 2.104 49 D HA -0.162 4.477 4.640 -0.002 0.000 0.194 49 D C 1.629 177.715 176.300 -0.356 0.000 0.994 49 D CA 1.482 55.273 54.000 -0.348 0.000 0.830 49 D CB -0.502 40.173 40.800 -0.209 0.000 0.959 49 D HN 0.487 nan 8.370 nan 0.000 0.452 50 F N 1.557 121.172 119.950 -0.557 0.000 2.126 50 F HA -0.212 4.312 4.527 -0.004 0.000 0.299 50 F C 2.137 177.630 175.800 -0.512 0.000 1.096 50 F CA 1.027 58.677 58.000 -0.584 0.000 1.255 50 F CB -0.304 38.062 39.000 -1.056 0.000 0.997 50 F HN -0.211 nan 8.300 nan 0.000 0.479 51 V N -0.362 119.139 119.914 -0.687 0.000 2.358 51 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 51 V C 2.424 178.189 176.094 -0.549 0.000 1.047 51 V CA 1.551 63.473 62.300 -0.630 0.000 1.035 51 V CB -0.762 30.878 31.823 -0.306 0.000 0.658 51 V HN 0.286 nan 8.190 nan 0.000 0.452 52 V N -0.085 119.485 119.914 -0.574 0.000 2.261 52 V HA -0.317 3.802 4.120 -0.002 0.000 0.246 52 V C 2.448 178.400 176.094 -0.237 0.000 1.047 52 V CA 2.455 64.531 62.300 -0.374 0.000 1.015 52 V CB -0.672 30.947 31.823 -0.341 0.000 0.642 52 V HN 0.496 nan 8.190 nan 0.000 0.446 53 K N -0.231 119.989 120.400 -0.301 0.000 2.044 53 K HA -0.241 4.077 4.320 -0.002 0.000 0.210 53 K C 1.997 178.451 176.600 -0.244 0.000 1.049 53 K CA 1.835 57.988 56.287 -0.223 0.000 0.927 53 K CB -0.536 31.816 32.500 -0.246 0.000 0.713 53 K HN 0.312 nan 8.250 nan 0.000 0.443 54 L N 0.447 121.388 121.223 -0.471 0.000 1.989 54 L HA -0.117 4.222 4.340 -0.002 0.000 0.211 54 L C 2.130 178.798 176.870 -0.336 0.000 1.071 54 L CA 2.303 56.863 54.840 -0.465 0.000 0.749 54 L CB -1.087 40.560 42.059 -0.685 0.000 0.890 54 L HN 0.257 nan 8.230 nan 0.000 0.431 55 A N -1.000 121.617 122.820 -0.340 0.000 1.892 55 A HA -0.311 4.008 4.320 -0.002 0.000 0.218 55 A C 2.308 179.811 177.584 -0.135 0.000 1.188 55 A CA 2.215 54.006 52.037 -0.411 0.000 0.631 55 A CB -1.306 17.213 19.000 -0.802 0.000 0.822 55 A HN 0.555 nan 8.150 nan 0.000 0.447 56 F N 0.656 120.507 119.950 -0.165 0.000 2.102 56 F HA -0.189 4.337 4.527 -0.002 0.000 0.298 56 F C 2.614 178.330 175.800 -0.140 0.000 1.105 56 F CA 2.206 60.148 58.000 -0.095 0.000 1.239 56 F CB -0.486 38.447 39.000 -0.110 0.000 0.991 56 F HN 0.338 nan 8.300 nan 0.000 0.474 57 Q N -0.799 118.937 119.800 -0.107 0.000 2.181 57 Q HA -0.184 4.155 4.340 -0.002 0.000 0.205 57 Q C 2.001 177.805 176.000 -0.326 0.000 0.980 57 Q CA 2.151 57.837 55.803 -0.195 0.000 0.862 57 Q CB -0.515 28.136 28.738 -0.144 0.000 0.905 57 Q HN 0.406 nan 8.270 nan 0.000 0.429 58 T N -0.113 114.197 114.554 -0.406 0.000 2.735 58 T HA -0.035 4.314 4.350 -0.002 0.000 0.256 58 T C 0.867 175.088 174.700 -0.799 0.000 1.042 58 T CA 1.053 62.745 62.100 -0.682 0.000 1.147 58 T CB -0.042 68.293 68.868 -0.889 0.000 0.865 58 T HN 0.172 nan 8.240 nan 0.000 0.421 59 F N 0.475 120.351 119.950 -0.123 0.000 2.746 59 F HA 0.505 5.030 4.527 -0.003 0.000 0.320 59 F C 1.608 177.287 175.800 -0.202 0.000 1.097 59 F CA -0.293 57.650 58.000 -0.094 0.000 1.195 59 F CB -0.106 38.931 39.000 0.063 0.000 1.056 59 F HN 0.398 nan 8.300 nan 0.000 0.562 60 G N 0.347 108.924 108.800 -0.371 0.000 2.539 60 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.256 60 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.256 60 G C -0.410 174.342 174.900 -0.246 0.000 1.233 60 G CA -0.491 44.106 45.100 -0.838 0.000 0.936 60 G HN 0.306 nan 8.290 nan 0.000 0.571 61 H N 0.982 120.126 119.070 0.122 0.000 3.026 61 H HA 0.537 5.091 4.556 -0.003 0.000 0.289 61 H C 0.690 176.107 175.328 0.148 0.000 1.022 61 H CA 1.280 57.490 56.048 0.271 0.000 1.477 61 H CB 0.755 30.643 29.762 0.210 0.000 1.510 61 H HN 0.787 nan 8.280 nan 0.000 0.535 62 S N 2.364 118.230 115.700 0.276 0.000 2.663 62 S HA 0.439 4.908 4.470 -0.002 0.000 0.264 62 S C -1.293 173.278 174.600 -0.048 0.000 1.112 62 S CA -0.879 57.316 58.200 -0.009 0.000 0.823 62 S CB 0.875 63.941 63.200 -0.224 0.000 1.111 62 S HN 0.602 nan 8.310 nan 0.000 0.476 63 I N -0.217 120.085 120.570 -0.447 0.000 2.569 63 I HA 0.840 5.009 4.170 -0.002 0.000 0.296 63 I C -1.694 173.937 176.117 -0.810 0.000 1.028 63 I CA -0.777 60.316 61.300 -0.344 0.000 1.082 63 I CB 1.614 39.413 38.000 -0.335 0.000 1.264 63 I HN 0.416 nan 8.210 nan 0.000 0.429 64 F N 3.029 122.705 119.950 -0.456 0.000 2.540 64 F HA 0.485 5.009 4.527 -0.004 0.000 0.317 64 F C -0.444 175.210 175.800 -0.243 0.000 1.104 64 F CA -0.706 57.032 58.000 -0.438 0.000 0.913 64 F CB 1.204 39.901 39.000 -0.506 0.000 1.170 64 F HN 0.539 nan 8.300 nan 0.000 0.450 65 W N 3.680 125.077 121.300 0.161 0.000 2.170 65 W HA 0.404 5.060 4.660 -0.007 0.000 0.342 65 W C 0.334 176.969 176.519 0.193 0.000 1.294 65 W CA -0.464 56.989 57.345 0.180 0.000 1.246 65 W CB 0.635 30.135 29.460 0.068 0.000 1.156 65 W HN 0.369 nan 8.180 nan 0.000 0.572 66 M N 1.589 121.497 119.600 0.514 0.000 2.724 66 M HA 0.431 4.910 4.480 -0.002 0.000 0.310 66 M C 1.114 177.558 176.300 0.240 0.000 1.217 66 M CA -0.363 55.064 55.300 0.211 0.000 0.894 66 M CB 1.633 34.231 32.600 -0.002 0.000 1.719 66 M HN 0.542 nan 8.290 nan 0.000 0.479 67 G N 2.435 111.285 108.800 0.083 0.000 3.262 67 G HA2 0.251 4.210 3.960 -0.002 0.000 0.222 67 G HA3 0.251 4.210 3.960 -0.002 0.000 0.222 67 G C -0.302 174.738 174.900 0.232 0.000 1.269 67 G CA 0.070 45.290 45.100 0.200 0.000 1.032 67 G HN 0.461 nan 8.290 nan 0.000 0.502 68 L N 1.635 122.938 121.223 0.134 0.000 2.325 68 L HA 0.485 4.823 4.340 -0.002 0.000 0.281 68 L C 0.049 176.645 176.870 -0.456 0.000 1.004 68 L CA -0.607 54.163 54.840 -0.117 0.000 0.823 68 L CB 2.026 43.989 42.059 -0.159 0.000 1.236 68 L HN 0.187 nan 8.230 nan 0.000 0.415 69 S N 0.750 115.995 115.700 -0.758 0.000 2.677 69 S HA 0.419 4.888 4.470 -0.002 0.000 0.304 69 S C -0.089 174.102 174.600 -0.681 0.000 1.108 69 S CA -0.965 56.521 58.200 -1.190 0.000 0.944 69 S CB 1.450 63.364 63.200 -2.144 0.000 1.127 69 S HN 0.755 nan 8.310 nan 0.000 0.511 70 N N 0.082 118.420 118.700 -0.603 0.000 2.700 70 N HA -0.174 4.564 4.740 -0.002 0.000 0.265 70 N C 0.944 176.262 175.510 -0.320 0.000 0.975 70 N CA 0.404 53.229 53.050 -0.376 0.000 0.800 70 N CB -1.148 37.157 38.487 -0.304 0.000 0.908 70 N HN 0.754 nan 8.380 nan 0.000 0.551 71 V N -3.695 115.947 119.914 -0.454 0.000 2.759 71 V HA -0.072 4.047 4.120 -0.002 0.000 0.256 71 V C 1.181 177.073 176.094 -0.337 0.000 1.080 71 V CA 1.120 63.128 62.300 -0.486 0.000 1.101 71 V CB -0.305 31.081 31.823 -0.727 0.000 0.698 71 V HN 0.554 nan 8.190 nan 0.000 0.477 72 W N 0.188 121.549 121.300 0.100 0.000 2.870 72 W HA 0.412 5.049 4.660 -0.040 0.000 0.358 72 W C 1.496 178.180 176.519 0.274 0.000 1.043 72 W CA -0.457 56.993 57.345 0.176 0.000 1.692 72 W CB -0.978 28.665 29.460 0.305 0.000 1.100 72 W HN 0.358 nan 8.180 nan 0.000 0.557 73 N N 0.812 119.665 118.700 0.254 0.000 2.309 73 N HA -0.158 4.581 4.740 -0.002 0.000 0.182 73 N C 1.591 177.192 175.510 0.152 0.000 1.018 73 N CA 1.171 54.306 53.050 0.141 0.000 0.876 73 N CB -0.164 38.294 38.487 -0.047 0.000 0.972 73 N HN -0.073 nan 8.380 nan 0.000 0.434 74 Q N -0.251 119.619 119.800 0.116 0.000 2.360 74 Q HA 0.169 4.507 4.340 -0.002 0.000 0.202 74 Q C -0.010 176.044 176.000 0.090 0.000 0.915 74 Q CA -0.007 55.844 55.803 0.080 0.000 0.943 74 Q CB -0.159 28.598 28.738 0.032 0.000 1.064 74 Q HN 0.356 nan 8.270 nan 0.000 0.511 75 C N 1.149 120.523 119.300 0.124 0.000 2.563 75 C HA 0.183 4.641 4.460 -0.002 0.000 0.358 75 C C 1.210 176.180 174.990 -0.033 0.000 1.336 75 C CA -0.714 58.296 59.018 -0.013 0.000 2.454 75 C CB -0.003 27.647 27.740 -0.150 0.000 2.448 75 C HN 0.420 nan 8.230 nan 0.000 0.670 76 N N 0.485 119.110 118.700 -0.125 0.000 2.602 76 N HA 0.165 4.904 4.740 -0.002 0.000 0.238 76 N C -1.348 174.101 175.510 -0.103 0.000 1.084 76 N CA -0.385 52.635 53.050 -0.049 0.000 0.952 76 N CB 0.274 38.740 38.487 -0.035 0.000 1.244 76 N HN 0.594 nan 8.380 nan 0.000 0.512 77 W N 2.502 123.810 121.300 0.013 0.000 2.287 77 W HA 0.308 4.977 4.660 0.017 0.000 0.313 77 W C 0.278 176.751 176.519 -0.077 0.000 1.267 77 W CA -0.303 57.032 57.345 -0.017 0.000 1.201 77 W CB 0.887 30.389 29.460 0.070 0.000 1.196 77 W HN 0.264 nan 8.180 nan 0.000 0.536 78 Q N 1.382 121.225 119.800 0.071 0.000 2.527 78 Q HA 0.189 4.527 4.340 -0.002 0.000 0.280 78 Q C -1.448 174.512 176.000 -0.066 0.000 0.977 78 Q CA -1.054 54.740 55.803 -0.016 0.000 0.837 78 Q CB 1.774 30.549 28.738 0.063 0.000 1.454 78 Q HN 0.436 nan 8.270 nan 0.000 0.387 79 W N 1.493 122.854 121.300 0.102 0.000 2.253 79 W HA 0.083 4.746 4.660 0.005 0.000 0.322 79 W C 1.516 178.063 176.519 0.047 0.000 1.342 79 W CA 0.211 57.597 57.345 0.068 0.000 1.218 79 W CB 0.752 30.244 29.460 0.055 0.000 1.205 79 W HN 0.781 nan 8.180 nan 0.000 0.551 80 S N 0.746 116.615 115.700 0.281 0.000 2.469 80 S HA -0.281 4.188 4.470 -0.002 0.000 0.238 80 S C 1.292 175.978 174.600 0.145 0.000 0.998 80 S CA 1.407 59.704 58.200 0.162 0.000 0.957 80 S CB -0.362 62.910 63.200 0.120 0.000 0.764 80 S HN 0.680 nan 8.310 nan 0.000 0.514 81 N N 1.589 120.395 118.700 0.177 0.000 2.322 81 N HA 0.256 4.995 4.740 -0.002 0.000 0.194 81 N C 0.785 176.359 175.510 0.106 0.000 1.126 81 N CA 0.552 53.661 53.050 0.100 0.000 0.845 81 N CB -0.187 38.325 38.487 0.041 0.000 0.976 81 N HN 0.665 nan 8.380 nan 0.000 0.475 82 A N -1.503 121.415 122.820 0.163 0.000 2.847 82 A HA -0.122 4.197 4.320 -0.002 0.000 0.263 82 A C 0.726 178.404 177.584 0.158 0.000 1.391 82 A CA 0.782 52.909 52.037 0.151 0.000 0.866 82 A CB -2.237 16.818 19.000 0.093 0.000 1.057 82 A HN 0.968 nan 8.150 nan 0.000 0.673 83 A N -0.421 122.512 122.820 0.190 0.000 2.371 83 A HA 0.659 4.978 4.320 -0.002 0.000 0.257 83 A C 0.594 178.347 177.584 0.282 0.000 1.089 83 A CA 0.118 52.233 52.037 0.131 0.000 0.794 83 A CB 0.117 19.074 19.000 -0.071 0.000 1.029 83 A HN 0.878 nan 8.150 nan 0.000 0.488 84 M N 1.965 121.682 119.600 0.195 0.000 2.269 84 M HA 0.047 4.526 4.480 -0.002 0.000 0.350 84 M C 0.088 176.588 176.300 0.333 0.000 1.429 84 M CA 0.406 55.840 55.300 0.222 0.000 1.063 84 M CB 0.135 32.820 32.600 0.142 0.000 1.841 84 M HN 0.638 nan 8.290 nan 0.000 0.455 85 L N 5.529 126.963 121.223 0.352 0.000 2.485 85 L HA 0.083 4.421 4.340 -0.002 0.000 0.279 85 L C 0.594 177.631 176.870 0.279 0.000 1.124 85 L CA 0.132 55.204 54.840 0.387 0.000 0.888 85 L CB -0.120 42.066 42.059 0.211 0.000 1.217 85 L HN 0.829 nan 8.230 nan 0.000 0.464 86 R N 3.528 124.210 120.500 0.304 0.000 2.977 86 R HA 0.059 4.397 4.340 -0.002 0.000 0.161 86 R C -0.514 175.928 176.300 0.236 0.000 0.805 86 R CA 0.010 56.243 56.100 0.222 0.000 1.044 86 R CB -0.277 30.132 30.300 0.182 0.000 1.433 86 R HN 0.545 nan 8.270 nan 0.000 0.570 87 Y N 3.502 123.896 120.300 0.156 0.000 2.465 87 Y HA 0.211 4.760 4.550 -0.002 0.000 0.331 87 Y C -0.599 175.401 175.900 0.166 0.000 1.102 87 Y CA -0.017 58.160 58.100 0.128 0.000 1.358 87 Y CB 0.354 38.865 38.460 0.085 0.000 1.213 87 Y HN -0.194 nan 8.280 nan 0.000 0.525 88 K N 4.321 124.459 120.400 -0.437 0.000 2.259 88 K HA 0.800 5.118 4.320 -0.002 0.000 0.249 88 K C -0.881 175.385 176.600 -0.557 0.000 0.942 88 K CA -0.314 55.791 56.287 -0.304 0.000 0.816 88 K CB 1.940 34.505 32.500 0.109 0.000 1.155 88 K HN 0.592 nan 8.250 nan 0.000 0.428 89 A N 2.078 124.648 122.820 -0.416 0.000 2.897 89 A HA 0.215 4.533 4.320 -0.002 0.000 0.230 89 A C -1.504 175.976 177.584 -0.172 0.000 0.896 89 A CA -0.715 51.158 52.037 -0.272 0.000 1.114 89 A CB -0.239 18.629 19.000 -0.220 0.000 1.230 89 A HN 0.689 nan 8.150 nan 0.000 0.481 90 W N -0.015 121.200 121.300 -0.141 0.000 2.251 90 W HA 0.397 5.053 4.660 -0.007 0.000 0.327 90 W C 1.321 177.808 176.519 -0.054 0.000 1.361 90 W CA 0.604 57.884 57.345 -0.109 0.000 1.234 90 W CB 0.774 30.152 29.460 -0.138 0.000 1.212 90 W HN 0.486 nan 8.180 nan 0.000 0.557 91 A N 2.095 125.028 122.820 0.189 0.000 1.930 91 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 91 A C 0.653 178.325 177.584 0.148 0.000 1.175 91 A CA 1.193 53.312 52.037 0.138 0.000 0.627 91 A CB -0.115 18.962 19.000 0.129 0.000 0.815 91 A HN 0.553 nan 8.150 nan 0.000 0.443 92 E N -1.327 119.006 120.200 0.220 0.000 2.293 92 E HA 0.239 4.588 4.350 -0.002 0.000 0.270 92 E C -0.006 176.646 176.600 0.086 0.000 0.879 92 E CA -0.096 56.370 56.400 0.110 0.000 0.756 92 E CB 1.465 31.185 29.700 0.032 0.000 1.208 92 E HN 0.607 nan 8.360 nan 0.000 0.428 93 E N 0.306 120.462 120.200 -0.072 0.000 2.190 93 E HA 0.015 4.364 4.350 -0.002 0.000 0.191 93 E C 0.353 176.809 176.600 -0.239 0.000 0.978 93 E CA 0.270 56.537 56.400 -0.223 0.000 0.839 93 E CB 0.303 29.884 29.700 -0.198 0.000 0.787 93 E HN 0.253 nan 8.360 nan 0.000 0.473 94 S N -0.818 114.785 115.700 -0.162 0.000 2.537 94 S HA 0.490 4.959 4.470 -0.002 0.000 0.271 94 S C -1.405 173.089 174.600 -0.176 0.000 1.148 94 S CA -1.008 57.116 58.200 -0.126 0.000 0.868 94 S CB 0.938 64.010 63.200 -0.214 0.000 1.115 94 S HN 0.164 nan 8.310 nan 0.000 0.461 95 Y N -0.156 120.033 120.300 -0.184 0.000 2.487 95 Y HA 0.748 5.299 4.550 0.003 0.000 0.337 95 Y C 0.319 175.985 175.900 -0.391 0.000 1.076 95 Y CA -0.635 57.336 58.100 -0.215 0.000 1.115 95 Y CB 1.918 40.212 38.460 -0.277 0.000 1.235 95 Y HN 1.005 nan 8.280 nan 0.000 0.468 96 c N 1.459 120.005 118.600 -0.091 0.000 2.889 96 c HA 0.720 5.289 4.570 -0.002 0.000 0.307 96 c C -0.579 173.634 174.090 0.206 0.000 1.251 96 c CA -1.058 55.148 56.329 -0.206 0.000 1.593 96 c CB 1.642 43.803 42.510 -0.581 0.000 2.104 96 c HN 0.538 nan 8.230 nan 0.000 0.476 97 V N 2.843 122.841 119.914 0.140 0.000 2.509 97 V HA 0.517 4.636 4.120 -0.002 0.000 0.284 97 V C -0.504 175.869 176.094 0.464 0.000 1.047 97 V CA -0.174 62.268 62.300 0.237 0.000 0.952 97 V CB 0.609 32.417 31.823 -0.025 0.000 0.988 97 V HN 0.892 nan 8.190 nan 0.000 0.469 98 Y N 3.943 124.409 120.300 0.278 0.000 2.677 98 Y HA 0.901 5.453 4.550 0.004 0.000 0.334 98 Y C -1.152 174.898 175.900 0.249 0.000 1.154 98 Y CA -2.288 55.942 58.100 0.216 0.000 1.070 98 Y CB 1.750 40.219 38.460 0.015 0.000 1.294 98 Y HN 0.552 nan 8.280 nan 0.000 0.475 99 F N -0.111 119.965 119.950 0.209 0.000 2.613 99 F HA 0.766 5.289 4.527 -0.006 0.000 0.314 99 F C -1.449 174.570 175.800 0.366 0.000 1.075 99 F CA -1.683 56.401 58.000 0.140 0.000 0.945 99 F CB 1.913 41.068 39.000 0.257 0.000 1.310 99 F HN 0.650 nan 8.300 nan 0.000 0.467 100 K N 0.168 120.871 120.400 0.505 0.000 2.138 100 K HA 0.441 4.760 4.320 -0.002 0.000 0.263 100 K C 0.374 177.337 176.600 0.605 0.000 0.965 100 K CA -0.046 56.529 56.287 0.480 0.000 0.868 100 K CB 1.756 34.471 32.500 0.359 0.000 1.083 100 K HN 0.810 nan 8.250 nan 0.000 0.443 101 S N 0.770 116.841 115.700 0.619 0.000 2.520 101 S HA -0.204 4.265 4.470 -0.002 0.000 0.249 101 S C 1.387 176.152 174.600 0.273 0.000 0.983 101 S CA 1.555 60.074 58.200 0.530 0.000 0.958 101 S CB -0.991 62.597 63.200 0.648 0.000 0.750 101 S HN 0.840 nan 8.310 nan 0.000 0.527 102 T N -0.349 114.334 114.554 0.216 0.000 3.051 102 T HA 0.169 4.518 4.350 -0.002 0.000 0.255 102 T C 0.483 175.177 174.700 -0.010 0.000 1.085 102 T CA 0.214 62.322 62.100 0.014 0.000 1.109 102 T CB -0.626 68.296 68.868 0.090 0.000 0.921 102 T HN 0.849 nan 8.240 nan 0.000 0.488 103 N N 0.506 119.247 118.700 0.069 0.000 2.927 103 N HA 0.198 4.937 4.740 -0.002 0.000 0.248 103 N C -1.100 174.433 175.510 0.038 0.000 1.443 103 N CA -0.766 52.296 53.050 0.020 0.000 0.870 103 N CB 0.945 39.450 38.487 0.029 0.000 1.444 103 N HN 0.013 nan 8.380 nan 0.000 0.519 104 N N -0.031 118.650 118.700 -0.032 0.000 2.322 104 N HA 0.074 4.813 4.740 -0.002 0.000 0.216 104 N C -0.889 174.713 175.510 0.153 0.000 1.144 104 N CA -0.140 52.880 53.050 -0.050 0.000 0.830 104 N CB 0.045 38.414 38.487 -0.197 0.000 1.034 104 N HN 0.417 nan 8.380 nan 0.000 0.484 105 K N 0.325 120.834 120.400 0.180 0.000 2.249 105 K HA 0.113 4.431 4.320 -0.002 0.000 0.280 105 K C -0.623 176.221 176.600 0.407 0.000 1.033 105 K CA -0.541 55.880 56.287 0.224 0.000 0.946 105 K CB 0.592 33.165 32.500 0.122 0.000 1.005 105 K HN 0.096 nan 8.250 nan 0.000 0.469 106 W N 3.010 124.361 121.300 0.085 0.000 2.287 106 W HA 0.241 4.917 4.660 0.028 0.000 0.313 106 W C 0.416 176.939 176.519 0.007 0.000 1.267 106 W CA -0.452 56.947 57.345 0.090 0.000 1.201 106 W CB 0.224 29.763 29.460 0.133 0.000 1.196 106 W HN 0.433 nan 8.180 nan 0.000 0.536 107 R N 1.390 121.912 120.500 0.037 0.000 2.888 107 R HA 0.689 5.027 4.340 -0.002 0.000 0.266 107 R C -0.337 175.980 176.300 0.028 0.000 1.020 107 R CA -0.989 55.050 56.100 -0.102 0.000 0.963 107 R CB 1.871 31.862 30.300 -0.515 0.000 1.197 107 R HN 0.395 nan 8.270 nan 0.000 0.481 108 S N 0.571 116.460 115.700 0.316 0.000 2.537 108 S HA 0.717 5.186 4.470 -0.002 0.000 0.301 108 S C -0.599 174.445 174.600 0.739 0.000 1.092 108 S CA -0.955 57.561 58.200 0.527 0.000 1.048 108 S CB 2.207 65.743 63.200 0.560 0.000 1.053 108 S HN 0.692 nan 8.310 nan 0.000 0.501 109 R N 0.688 121.618 120.500 0.717 0.000 2.604 109 R HA 0.601 4.940 4.340 -0.002 0.000 0.270 109 R C -0.978 175.446 176.300 0.207 0.000 1.052 109 R CA -0.721 55.657 56.100 0.463 0.000 0.902 109 R CB 1.445 31.831 30.300 0.142 0.000 1.233 109 R HN 1.004 nan 8.270 nan 0.000 0.455 110 A N 2.425 125.112 122.820 -0.222 0.000 2.567 110 A HA 0.087 4.405 4.320 -0.002 0.000 0.240 110 A C 1.103 178.651 177.584 -0.060 0.000 1.053 110 A CA -0.182 51.559 52.037 -0.493 0.000 0.755 110 A CB -0.211 18.546 19.000 -0.404 0.000 0.978 110 A HN 0.972 nan 8.150 nan 0.000 0.507 111 c N 1.531 120.036 118.600 -0.157 0.000 2.419 111 c HA -0.119 4.450 4.570 -0.002 0.000 0.281 111 c C 2.623 176.702 174.090 -0.019 0.000 1.336 111 c CA 1.206 57.449 56.329 -0.144 0.000 1.770 111 c CB -1.486 40.840 42.510 -0.306 0.000 1.929 111 c HN 1.023 nan 8.230 nan 0.000 0.509 112 R N 0.357 120.838 120.500 -0.033 0.000 2.193 112 R HA 0.087 4.426 4.340 -0.002 0.000 0.213 112 R C 0.921 177.253 176.300 0.054 0.000 1.055 112 R CA 0.636 56.733 56.100 -0.006 0.000 0.995 112 R CB -0.259 30.015 30.300 -0.042 0.000 0.893 112 R HN 0.394 nan 8.270 nan 0.000 0.459 113 M N 1.189 120.846 119.600 0.095 0.000 2.103 113 M HA 0.231 4.709 4.480 -0.002 0.000 0.291 113 M C 0.318 176.722 176.300 0.173 0.000 1.216 113 M CA 0.080 55.428 55.300 0.080 0.000 1.132 113 M CB 0.900 33.509 32.600 0.015 0.000 1.396 113 M HN 0.039 nan 8.290 nan 0.000 0.479 114 M N 0.441 120.049 119.600 0.013 0.000 2.598 114 M HA 0.794 5.273 4.480 -0.002 0.000 0.317 114 M C -0.691 175.418 176.300 -0.318 0.000 1.201 114 M CA -0.724 54.562 55.300 -0.023 0.000 0.971 114 M CB 1.981 34.547 32.600 -0.056 0.000 1.657 114 M HN 0.783 nan 8.290 nan 0.000 0.470 115 A N 0.970 123.548 122.820 -0.404 0.000 2.586 115 A HA 0.499 4.818 4.320 -0.002 0.000 0.291 115 A C -1.409 175.918 177.584 -0.428 0.000 1.062 115 A CA -0.865 50.743 52.037 -0.715 0.000 0.666 115 A CB 1.422 19.541 19.000 -1.468 0.000 1.281 115 A HN 0.792 nan 8.150 nan 0.000 0.421 116 Q N -0.857 118.624 119.800 -0.531 0.000 2.397 116 Q HA 0.716 5.055 4.340 -0.002 0.000 0.193 116 Q C -0.751 175.271 176.000 0.036 0.000 1.083 116 Q CA 0.136 55.709 55.803 -0.383 0.000 1.108 116 Q CB 0.587 28.764 28.738 -0.936 0.000 1.172 116 Q HN 0.972 nan 8.270 nan 0.000 0.617 117 F N -3.830 116.220 119.950 0.166 0.000 2.807 117 F HA 0.592 5.117 4.527 -0.003 0.000 0.316 117 F C -1.753 174.355 175.800 0.514 0.000 1.162 117 F CA -1.289 56.936 58.000 0.374 0.000 0.910 117 F CB 0.549 39.712 39.000 0.273 0.000 1.314 117 F HN 0.159 nan 8.300 nan 0.000 0.454 118 V N 1.228 121.475 119.914 0.555 0.000 2.540 118 V HA 0.583 4.702 4.120 -0.002 0.000 0.302 118 V C -0.446 175.954 176.094 0.510 0.000 1.035 118 V CA -0.651 61.913 62.300 0.439 0.000 0.873 118 V CB 1.422 33.483 31.823 0.397 0.000 0.992 118 V HN 1.101 nan 8.190 nan 0.000 0.428 119 c N 3.328 122.221 118.600 0.489 0.000 2.401 119 c HA 0.824 5.392 4.570 -0.002 0.000 0.356 119 c C 0.069 174.497 174.090 0.564 0.000 1.192 119 c CA -0.423 56.211 56.329 0.508 0.000 2.028 119 c CB 1.256 44.090 42.510 0.539 0.000 2.344 119 c HN 1.006 nan 8.230 nan 0.000 0.525 120 E N 0.379 120.908 120.200 0.548 0.000 2.372 120 E HA 0.656 5.005 4.350 -0.002 0.000 0.279 120 E C -1.883 174.897 176.600 0.301 0.000 0.946 120 E CA -0.399 56.204 56.400 0.339 0.000 0.769 120 E CB 1.850 31.604 29.700 0.091 0.000 1.230 120 E HN 0.622 nan 8.360 nan 0.000 0.442 121 F N 0.665 120.604 119.950 -0.019 0.000 2.631 121 F HA 0.430 4.955 4.527 -0.002 0.000 0.308 121 F C -0.915 174.851 175.800 -0.058 0.000 1.097 121 F CA -0.967 56.980 58.000 -0.090 0.000 0.952 121 F CB 1.247 40.041 39.000 -0.343 0.000 1.307 121 F HN 0.427 nan 8.300 nan 0.000 0.450 122 Q N 2.825 122.770 119.800 0.241 0.000 2.317 122 Q HA 0.584 4.923 4.340 -0.002 0.000 0.229 122 Q C 0.526 176.495 176.000 -0.053 0.000 0.984 122 Q CA 0.125 55.914 55.803 -0.023 0.000 0.911 122 Q CB 1.479 30.237 28.738 0.033 0.000 1.217 122 Q HN 1.622 nan 8.270 nan 0.000 0.501 123 A N 0.000 122.676 122.820 -0.241 0.000 2.254 123 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 123 A CA 0.000 51.959 52.037 -0.130 0.000 0.836 123 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486