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 1un3_1_A DATA FIRST_RESID 3 DATA SEQUENCE NSRYTHFLTQ HYDAKPQGRD DRYcESIMRR RGLTSPcKDI NDFIHGNKRS DATA SEQUENCE IKAIcENKNG NPHRENLRIS KSSFQVTTcK LHGGSPWPPc QYRATAGFRN DATA SEQUENCE VVVAcENGLP VHLDQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.595 175.510 0.142 0.000 1.280 3 N CA 0.000 53.120 53.050 0.117 0.000 0.885 3 N CB 0.000 nan 38.487 nan 0.000 1.341 4 S N -0.960 114.797 115.700 0.095 0.000 2.399 4 S HA -0.146 4.338 4.470 0.024 0.000 0.231 4 S C 1.649 176.323 174.600 0.123 0.000 1.022 4 S CA 1.779 60.029 58.200 0.082 0.000 0.983 4 S CB -0.306 62.915 63.200 0.036 0.000 0.803 4 S HN 0.678 nan 8.310 nan 0.000 0.480 5 R N -0.650 119.936 120.500 0.142 0.000 2.115 5 R HA 0.033 4.387 4.340 0.024 0.000 0.226 5 R C 2.264 178.726 176.300 0.271 0.000 1.100 5 R CA 1.314 57.534 56.100 0.200 0.000 0.980 5 R CB -0.491 29.902 30.300 0.156 0.000 0.875 5 R HN 0.574 nan 8.270 nan 0.000 0.445 6 Y N 1.670 122.032 120.300 0.104 0.000 2.200 6 Y HA -0.157 4.406 4.550 0.022 0.000 0.290 6 Y C 2.109 178.116 175.900 0.179 0.000 1.137 6 Y CA 1.535 59.691 58.100 0.094 0.000 1.163 6 Y CB -0.493 37.974 38.460 0.013 0.000 0.988 6 Y HN -0.125 nan 8.280 nan 0.000 0.518 7 T N -0.233 114.320 114.554 -0.001 0.000 2.684 7 T HA -0.261 4.104 4.350 0.024 0.000 0.267 7 T C 1.820 176.549 174.700 0.048 0.000 1.036 7 T CA 1.914 63.978 62.100 -0.060 0.000 1.148 7 T CB -0.659 68.228 68.868 0.031 0.000 0.863 7 T HN 0.603 nan 8.240 nan 0.000 0.436 8 H N -0.594 118.490 119.070 0.024 0.000 2.387 8 H HA -0.105 4.466 4.556 0.025 0.000 0.299 8 H C 2.228 177.584 175.328 0.047 0.000 1.090 8 H CA 1.439 57.505 56.048 0.031 0.000 1.332 8 H CB -0.210 29.587 29.762 0.059 0.000 1.386 8 H HN 0.401 nan 8.280 nan 0.000 0.516 9 F N 1.305 121.239 119.950 -0.025 0.000 2.095 9 F HA -0.223 4.316 4.527 0.020 0.000 0.298 9 F C 2.211 177.968 175.800 -0.072 0.000 1.104 9 F CA 1.273 59.256 58.000 -0.030 0.000 1.232 9 F CB -0.463 38.566 39.000 0.049 0.000 0.987 9 F HN 0.045 nan 8.300 nan 0.000 0.475 10 L N -0.527 120.697 121.223 0.002 0.000 2.046 10 L HA -0.226 4.128 4.340 0.024 0.000 0.208 10 L C 2.379 179.223 176.870 -0.044 0.000 1.077 10 L CA 1.819 56.634 54.840 -0.041 0.000 0.747 10 L CB -1.262 40.737 42.059 -0.100 0.000 0.896 10 L HN 0.138 nan 8.230 nan 0.000 0.432 11 T N -0.953 113.556 114.554 -0.075 0.000 2.788 11 T HA -0.211 4.153 4.350 0.024 0.000 0.268 11 T C 1.880 176.483 174.700 -0.161 0.000 1.044 11 T CA 1.290 63.352 62.100 -0.064 0.000 1.139 11 T CB -0.115 68.740 68.868 -0.022 0.000 0.867 11 T HN 0.398 nan 8.240 nan 0.000 0.454 12 Q N -0.643 118.910 119.800 -0.411 0.000 2.331 12 Q HA 0.023 4.377 4.340 0.024 0.000 0.203 12 Q C 1.134 176.486 176.000 -1.080 0.000 0.944 12 Q CA 0.769 56.120 55.803 -0.755 0.000 0.892 12 Q CB 0.302 28.397 28.738 -1.072 0.000 0.983 12 Q HN 0.606 nan 8.270 nan 0.000 0.482 13 H N -2.487 116.274 119.070 -0.515 0.000 3.540 13 H HA 0.129 4.701 4.556 0.026 0.000 0.259 13 H C -1.056 174.123 175.328 -0.249 0.000 1.197 13 H CA -0.097 55.565 56.048 -0.643 0.000 1.136 13 H CB 0.681 29.856 29.762 -0.979 0.000 1.605 13 H HN 0.055 nan 8.280 nan 0.000 0.657 14 Y N 1.846 122.105 120.300 -0.069 0.000 2.350 14 Y HA 0.437 5.000 4.550 0.022 0.000 0.338 14 Y C -1.345 174.653 175.900 0.163 0.000 0.961 14 Y CA -1.309 56.813 58.100 0.037 0.000 1.100 14 Y CB 1.428 39.883 38.460 -0.008 0.000 1.179 14 Y HN -0.089 nan 8.280 nan 0.000 0.454 15 D N 4.294 124.481 120.400 -0.355 0.000 2.575 15 D HA 0.479 5.134 4.640 0.024 0.000 0.250 15 D C 0.257 176.309 176.300 -0.412 0.000 1.279 15 D CA 0.169 53.963 54.000 -0.343 0.000 0.925 15 D CB 1.788 42.581 40.800 -0.011 0.000 1.261 15 D HN 0.707 nan 8.370 nan 0.000 0.567 16 A N 3.690 126.129 122.820 -0.635 0.000 1.877 16 A HA 0.215 4.549 4.320 0.024 0.000 0.216 16 A C 1.307 178.845 177.584 -0.078 0.000 1.186 16 A CA 1.936 53.777 52.037 -0.327 0.000 0.620 16 A CB -0.319 18.624 19.000 -0.096 0.000 0.822 16 A HN 0.630 nan 8.150 nan 0.000 0.443 17 K N 0.901 121.229 120.400 -0.121 0.000 2.814 17 K HA 0.550 4.884 4.320 0.024 0.000 0.205 17 K C -2.952 173.523 176.600 -0.209 0.000 1.093 17 K CA -1.258 54.950 56.287 -0.131 0.000 1.035 17 K CB -0.020 32.440 32.500 -0.068 0.000 1.220 17 K HN 0.447 nan 8.250 nan 0.000 0.576 18 P HA 0.261 nan 4.420 nan 0.000 0.274 18 P C -0.063 177.021 177.300 -0.361 0.000 1.231 18 P CA -0.188 62.635 63.100 -0.463 0.000 0.790 18 P CB 1.434 32.565 31.700 -0.948 0.000 0.951 19 Q N 0.675 120.304 119.800 -0.286 0.000 2.080 19 Q HA 0.169 4.523 4.340 0.024 0.000 0.195 19 Q C 1.230 177.086 176.000 -0.240 0.000 0.989 19 Q CA 0.524 56.206 55.803 -0.202 0.000 0.838 19 Q CB -0.590 28.076 28.738 -0.120 0.000 0.915 19 Q HN 0.653 nan 8.270 nan 0.000 0.482 20 G N 0.224 108.897 108.800 -0.213 0.000 2.507 20 G HA2 0.322 4.297 3.960 0.024 0.000 0.271 20 G HA3 0.322 4.297 3.960 0.024 0.000 0.271 20 G C -0.408 174.250 174.900 -0.403 0.000 1.189 20 G CA -0.358 44.621 45.100 -0.201 0.000 0.859 20 G HN 0.192 nan 8.290 nan 0.000 0.542 21 R N 0.630 120.963 120.500 -0.278 0.000 2.772 21 R HA 0.202 4.556 4.340 0.024 0.000 0.358 21 R C -0.848 175.451 176.300 -0.003 0.000 1.143 21 R CA -0.461 55.466 56.100 -0.288 0.000 1.153 21 R CB 0.572 30.724 30.300 -0.248 0.000 1.329 21 R HN 0.754 nan 8.270 nan 0.000 0.615 22 D N -1.941 118.504 120.400 0.074 0.000 2.650 22 D HA 0.147 4.801 4.640 0.024 0.000 0.255 22 D C 0.419 176.802 176.300 0.138 0.000 1.135 22 D CA -0.674 53.379 54.000 0.089 0.000 1.099 22 D CB 0.458 41.283 40.800 0.042 0.000 1.273 22 D HN -0.301 nan 8.370 nan 0.000 0.628 23 D N -1.166 119.289 120.400 0.092 0.000 2.117 23 D HA -0.176 4.478 4.640 0.024 0.000 0.197 23 D C 1.966 178.321 176.300 0.093 0.000 0.987 23 D CA 1.689 55.746 54.000 0.095 0.000 0.829 23 D CB -0.266 40.567 40.800 0.055 0.000 0.961 23 D HN 0.245 nan 8.370 nan 0.000 0.460 24 R N -0.144 120.402 120.500 0.076 0.000 2.096 24 R HA -0.190 4.164 4.340 0.024 0.000 0.235 24 R C 2.289 178.622 176.300 0.055 0.000 1.127 24 R CA 1.356 57.490 56.100 0.058 0.000 0.968 24 R CB -1.620 28.706 30.300 0.045 0.000 0.861 24 R HN 0.503 nan 8.270 nan 0.000 0.440 25 Y N 0.333 120.610 120.300 -0.038 0.000 2.128 25 Y HA -0.172 4.391 4.550 0.022 0.000 0.284 25 Y C 2.665 178.503 175.900 -0.104 0.000 1.154 25 Y CA 1.592 59.642 58.100 -0.082 0.000 1.149 25 Y CB -1.067 37.337 38.460 -0.094 0.000 0.976 25 Y HN 0.307 nan 8.280 nan 0.000 0.505 26 c N 0.918 119.405 118.600 -0.189 0.000 2.413 26 c HA -0.192 4.393 4.570 0.024 0.000 0.276 26 c C 2.599 176.517 174.090 -0.287 0.000 1.248 26 c CA 1.663 57.804 56.329 -0.315 0.000 1.742 26 c CB -1.086 41.399 42.510 -0.041 0.000 2.017 26 c HN 0.657 nan 8.230 nan 0.000 0.481 27 E N 0.023 120.189 120.200 -0.056 0.000 2.110 27 E HA -0.193 4.171 4.350 0.024 0.000 0.193 27 E C 2.319 178.880 176.600 -0.064 0.000 0.988 27 E CA 1.484 57.913 56.400 0.048 0.000 0.804 27 E CB -0.213 29.550 29.700 0.104 0.000 0.745 27 E HN 0.595 nan 8.360 nan 0.000 0.458 28 S N 0.623 116.240 115.700 -0.139 0.000 2.345 28 S HA -0.110 4.374 4.470 0.024 0.000 0.220 28 S C 2.034 176.487 174.600 -0.246 0.000 1.031 28 S CA 0.823 58.931 58.200 -0.154 0.000 0.996 28 S CB -0.121 63.001 63.200 -0.129 0.000 0.882 28 S HN 0.306 nan 8.310 nan 0.000 0.445 29 I N 0.942 121.233 120.570 -0.465 0.000 2.439 29 I HA -0.106 4.079 4.170 0.024 0.000 0.251 29 I C 2.073 177.980 176.117 -0.351 0.000 1.139 29 I CA 1.059 62.030 61.300 -0.549 0.000 1.438 29 I CB -0.109 37.237 38.000 -1.090 0.000 1.085 29 I HN 0.328 nan 8.210 nan 0.000 0.427 30 M N 0.073 119.488 119.600 -0.309 0.000 2.159 30 M HA -0.214 4.281 4.480 0.024 0.000 0.263 30 M C 2.385 178.637 176.300 -0.081 0.000 1.063 30 M CA 1.598 56.792 55.300 -0.176 0.000 1.110 30 M CB -1.389 30.999 32.600 -0.354 0.000 1.374 30 M HN 0.302 nan 8.290 nan 0.000 0.411 31 R N 0.340 120.799 120.500 -0.069 0.000 2.066 31 R HA -0.085 4.269 4.340 0.024 0.000 0.232 31 R C 2.296 178.575 176.300 -0.036 0.000 1.131 31 R CA 1.266 57.351 56.100 -0.024 0.000 0.955 31 R CB -0.026 30.269 30.300 -0.008 0.000 0.851 31 R HN 0.276 nan 8.270 nan 0.000 0.432 32 R N -0.190 120.267 120.500 -0.071 0.000 2.120 32 R HA -0.042 4.312 4.340 0.024 0.000 0.234 32 R C 1.771 178.043 176.300 -0.046 0.000 1.123 32 R CA 1.017 57.079 56.100 -0.064 0.000 0.975 32 R CB -0.082 30.159 30.300 -0.098 0.000 0.866 32 R HN 0.138 nan 8.270 nan 0.000 0.446 33 R N -0.303 120.168 120.500 -0.048 0.000 2.317 33 R HA 0.100 4.455 4.340 0.024 0.000 0.208 33 R C 0.826 177.119 176.300 -0.012 0.000 0.914 33 R CA 0.557 56.645 56.100 -0.019 0.000 1.060 33 R CB 0.206 30.519 30.300 0.022 0.000 1.015 33 R HN 0.448 nan 8.270 nan 0.000 0.498 34 G N 1.327 110.123 108.800 -0.007 0.000 2.182 34 G HA2 -0.232 3.742 3.960 0.024 0.000 0.248 34 G HA3 -0.232 3.742 3.960 0.024 0.000 0.248 34 G C 0.307 175.210 174.900 0.006 0.000 1.042 34 G CA 0.014 45.120 45.100 0.009 0.000 0.775 34 G HN 0.356 nan 8.290 nan 0.000 0.501 35 L N 0.714 121.933 121.223 -0.008 0.000 2.928 35 L HA 0.298 4.652 4.340 0.024 0.000 0.246 35 L C 1.765 178.645 176.870 0.018 0.000 1.239 35 L CA 0.700 55.529 54.840 -0.018 0.000 1.035 35 L CB 0.321 42.342 42.059 -0.065 0.000 1.360 35 L HN 0.394 nan 8.230 nan 0.000 0.529 36 T N -5.734 108.843 114.554 0.037 0.000 3.145 36 T HA 0.133 4.497 4.350 0.024 0.000 0.281 36 T C 0.568 175.300 174.700 0.053 0.000 1.003 36 T CA -0.230 61.907 62.100 0.062 0.000 0.901 36 T CB 0.497 69.423 68.868 0.096 0.000 1.112 36 T HN 0.006 nan 8.240 nan 0.000 0.535 37 S N 3.388 119.115 115.700 0.045 0.000 2.259 37 S HA 0.531 5.016 4.470 0.024 0.000 0.181 37 S C -2.545 172.072 174.600 0.029 0.000 1.589 37 S CA -0.966 57.306 58.200 0.120 0.000 1.234 37 S CB 0.333 63.659 63.200 0.210 0.000 1.119 37 S HN 0.406 nan 8.310 nan 0.000 0.458 38 P HA 0.464 nan 4.420 nan 0.000 0.279 38 P C -0.482 176.637 177.300 -0.301 0.000 1.276 38 P CA -0.632 62.080 63.100 -0.647 0.000 0.801 38 P CB 0.325 31.322 31.700 -1.172 0.000 1.127 39 c N 0.725 119.154 118.600 -0.283 0.000 2.592 39 c HA 0.077 4.661 4.570 0.024 0.000 0.408 39 c C 1.173 175.230 174.090 -0.056 0.000 1.436 39 c CA -0.198 56.079 56.329 -0.087 0.000 1.595 39 c CB -1.966 40.467 42.510 -0.129 0.000 2.487 39 c HN 0.484 nan 8.230 nan 0.000 0.610 40 K N 2.274 122.705 120.400 0.052 0.000 2.350 40 K HA 0.026 4.360 4.320 0.024 0.000 0.279 40 K C 0.893 177.563 176.600 0.117 0.000 1.027 40 K CA -0.036 56.275 56.287 0.040 0.000 0.969 40 K CB 0.483 32.987 32.500 0.007 0.000 0.954 40 K HN 0.721 nan 8.250 nan 0.000 0.474 41 D N 3.221 123.650 120.400 0.048 0.000 2.123 41 D HA 0.016 4.670 4.640 0.024 0.000 0.200 41 D C -0.097 176.275 176.300 0.120 0.000 0.976 41 D CA 1.223 55.257 54.000 0.056 0.000 0.831 41 D CB 0.285 41.089 40.800 0.007 0.000 0.974 41 D HN 0.452 nan 8.370 nan 0.000 0.469 42 I N -0.329 120.288 120.570 0.078 0.000 2.656 42 I HA 0.345 4.529 4.170 0.024 0.000 0.292 42 I C -1.185 174.927 176.117 -0.008 0.000 1.144 42 I CA -0.959 60.378 61.300 0.063 0.000 1.038 42 I CB 2.227 40.247 38.000 0.035 0.000 1.244 42 I HN -0.183 nan 8.210 nan 0.000 0.420 43 N N 2.976 121.642 118.700 -0.057 0.000 2.406 43 N HA 0.368 5.122 4.740 0.024 0.000 0.283 43 N C -1.988 173.391 175.510 -0.218 0.000 1.074 43 N CA -0.527 52.416 53.050 -0.179 0.000 0.916 43 N CB 2.045 40.334 38.487 -0.331 0.000 1.639 43 N HN 0.380 nan 8.380 nan 0.000 0.485 44 D N 1.597 121.860 120.400 -0.228 0.000 2.177 44 D HA 0.354 5.008 4.640 0.024 0.000 0.247 44 D C -0.812 175.254 176.300 -0.390 0.000 1.063 44 D CA 0.254 54.129 54.000 -0.207 0.000 0.867 44 D CB 0.673 41.357 40.800 -0.195 0.000 1.168 44 D HN 0.306 nan 8.370 nan 0.000 0.445 45 F N 1.463 121.364 119.950 -0.081 0.000 2.444 45 F HA 0.437 4.978 4.527 0.025 0.000 0.342 45 F C 0.509 176.063 175.800 -0.409 0.000 1.121 45 F CA -0.852 57.051 58.000 -0.162 0.000 0.997 45 F CB 0.984 39.961 39.000 -0.039 0.000 1.130 45 F HN 0.056 nan 8.300 nan 0.000 0.454 46 I N 4.175 124.637 120.570 -0.180 0.000 2.440 46 I HA 0.269 4.454 4.170 0.024 0.000 0.294 46 I C -0.025 175.988 176.117 -0.173 0.000 0.995 46 I CA -0.492 60.672 61.300 -0.227 0.000 1.306 46 I CB 0.714 38.627 38.000 -0.146 0.000 1.407 46 I HN 0.503 nan 8.210 nan 0.000 0.501 47 H N 3.296 122.496 119.070 0.217 0.000 2.737 47 H HA 0.807 5.377 4.556 0.025 0.000 0.358 47 H C 0.444 175.965 175.328 0.322 0.000 1.187 47 H CA -0.381 55.768 56.048 0.169 0.000 1.221 47 H CB 1.686 31.504 29.762 0.094 0.000 1.799 47 H HN 0.827 nan 8.280 nan 0.000 0.568 48 G N 0.745 109.787 108.800 0.403 0.000 2.384 48 G HA2 -0.196 3.778 3.960 0.024 0.000 0.204 48 G HA3 -0.196 3.778 3.960 0.024 0.000 0.204 48 G C -0.966 174.185 174.900 0.419 0.000 1.237 48 G CA -0.512 44.809 45.100 0.369 0.000 1.060 48 G HN 0.919 nan 8.290 nan 0.000 0.514 49 N N 0.165 119.069 118.700 0.339 0.000 2.479 49 N HA 0.533 5.288 4.740 0.024 0.000 0.285 49 N C 0.907 176.557 175.510 0.233 0.000 1.075 49 N CA -0.048 53.168 53.050 0.277 0.000 0.967 49 N CB 2.080 40.673 38.487 0.177 0.000 1.137 49 N HN 0.798 nan 8.380 nan 0.000 0.472 50 K N 1.285 121.757 120.400 0.119 0.000 2.103 50 K HA -0.227 4.107 4.320 0.024 0.000 0.207 50 K C 1.825 178.430 176.600 0.009 0.000 1.048 50 K CA 1.306 57.527 56.287 -0.111 0.000 0.930 50 K CB -0.026 32.377 32.500 -0.161 0.000 0.716 50 K HN 0.770 nan 8.250 nan 0.000 0.444 51 R N -0.385 120.151 120.500 0.061 0.000 2.120 51 R HA -0.076 4.278 4.340 0.024 0.000 0.234 51 R C 2.176 178.524 176.300 0.081 0.000 1.123 51 R CA 1.827 57.961 56.100 0.056 0.000 0.975 51 R CB -0.546 29.786 30.300 0.054 0.000 0.866 51 R HN -0.061 nan 8.270 nan 0.000 0.446 52 S N 0.521 116.308 115.700 0.146 0.000 2.402 52 S HA 0.039 4.523 4.470 0.024 0.000 0.229 52 S C 1.843 176.621 174.600 0.296 0.000 1.021 52 S CA 0.908 59.244 58.200 0.225 0.000 0.974 52 S CB -0.118 63.253 63.200 0.285 0.000 0.800 52 S HN 0.362 nan 8.310 nan 0.000 0.484 53 I N 0.800 121.485 120.570 0.191 0.000 2.233 53 I HA -0.115 4.069 4.170 0.024 0.000 0.243 53 I C 2.501 178.608 176.117 -0.017 0.000 1.093 53 I CA 1.064 62.370 61.300 0.010 0.000 1.380 53 I CB -0.283 37.677 38.000 -0.067 0.000 1.067 53 I HN 0.193 nan 8.210 nan 0.000 0.413 54 K N 1.240 121.631 120.400 -0.015 0.000 2.063 54 K HA -0.191 4.143 4.320 0.024 0.000 0.208 54 K C 2.093 178.656 176.600 -0.062 0.000 1.048 54 K CA 1.568 57.808 56.287 -0.078 0.000 0.928 54 K CB -0.175 32.274 32.500 -0.085 0.000 0.713 54 K HN 0.325 nan 8.250 nan 0.000 0.442 55 A N 0.744 123.561 122.820 -0.005 0.000 2.178 55 A HA -0.102 4.232 4.320 0.024 0.000 0.218 55 A C 1.819 179.409 177.584 0.011 0.000 1.157 55 A CA 1.036 53.077 52.037 0.007 0.000 0.689 55 A CB -0.662 18.360 19.000 0.036 0.000 0.787 55 A HN 0.340 nan 8.150 nan 0.000 0.465 56 I N -0.902 119.675 120.570 0.012 0.000 2.454 56 I HA -0.276 3.908 4.170 0.024 0.000 0.254 56 I C 1.712 177.810 176.117 -0.032 0.000 1.156 56 I CA 0.696 61.997 61.300 0.003 0.000 1.433 56 I CB -0.419 37.572 38.000 -0.015 0.000 1.082 56 I HN 0.333 nan 8.210 nan 0.000 0.432 57 c N 0.719 119.283 118.600 -0.060 0.000 2.539 57 c HA 0.081 4.665 4.570 0.024 0.000 0.271 57 c C 1.128 175.188 174.090 -0.050 0.000 1.412 57 c CA 0.103 56.390 56.329 -0.071 0.000 1.729 57 c CB -1.824 40.619 42.510 -0.112 0.000 1.739 57 c HN 0.425 nan 8.230 nan 0.000 0.570 58 E N -1.032 119.148 120.200 -0.034 0.000 2.393 58 E HA 0.119 4.483 4.350 0.024 0.000 0.265 58 E C 0.697 177.290 176.600 -0.011 0.000 0.941 58 E CA -0.264 56.121 56.400 -0.024 0.000 0.801 58 E CB 0.586 30.271 29.700 -0.025 0.000 1.313 58 E HN -0.046 nan 8.360 nan 0.000 0.435 59 N N -0.027 118.668 118.700 -0.008 0.000 2.309 59 N HA -0.187 4.567 4.740 0.024 0.000 0.182 59 N C 1.785 177.296 175.510 0.001 0.000 1.018 59 N CA 1.599 54.648 53.050 -0.002 0.000 0.876 59 N CB -0.047 38.438 38.487 -0.003 0.000 0.972 59 N HN 0.239 nan 8.380 nan 0.000 0.434 60 K N 0.304 120.704 120.400 0.001 0.000 2.044 60 K HA -0.098 4.236 4.320 0.024 0.000 0.210 60 K C 1.291 177.897 176.600 0.011 0.000 1.049 60 K CA 2.081 58.371 56.287 0.004 0.000 0.927 60 K CB -0.966 31.537 32.500 0.004 0.000 0.713 60 K HN 0.682 nan 8.250 nan 0.000 0.443 61 N N -0.645 118.066 118.700 0.019 0.000 2.307 61 N HA 0.256 5.010 4.740 0.024 0.000 0.248 61 N C -0.617 174.917 175.510 0.040 0.000 1.322 61 N CA 0.483 53.554 53.050 0.035 0.000 0.861 61 N CB 1.409 39.935 38.487 0.067 0.000 1.303 61 N HN 0.442 nan 8.380 nan 0.000 0.498 62 G N -0.521 108.292 108.800 0.021 0.000 2.690 62 G HA2 0.524 4.499 3.960 0.024 0.000 0.293 62 G HA3 0.524 4.499 3.960 0.024 0.000 0.293 62 G C -1.485 173.424 174.900 0.015 0.000 1.399 62 G CA -0.634 44.476 45.100 0.017 0.000 0.890 62 G HN 0.202 nan 8.290 nan 0.000 0.485 63 N N 0.339 119.053 118.700 0.022 0.000 2.262 63 N HA 0.594 5.348 4.740 0.024 0.000 0.295 63 N C -2.880 172.660 175.510 0.049 0.000 1.161 63 N CA -1.408 51.661 53.050 0.032 0.000 0.767 63 N CB 3.193 41.703 38.487 0.040 0.000 1.499 63 N HN 0.200 nan 8.380 nan 0.000 0.476 64 P HA 0.006 nan 4.420 nan 0.000 0.266 64 P C -1.355 176.010 177.300 0.108 0.000 1.195 64 P CA 0.650 63.784 63.100 0.056 0.000 0.768 64 P CB 0.323 32.039 31.700 0.026 0.000 0.838 65 H N 1.653 120.721 119.070 -0.004 0.000 2.877 65 H HA 0.588 5.150 4.556 0.010 0.000 0.347 65 H C 0.664 175.992 175.328 -0.000 0.000 1.042 65 H CA 0.701 56.749 56.048 -0.001 0.000 1.276 65 H CB 0.879 30.641 29.762 -0.000 0.000 1.681 65 H HN 0.567 nan 8.280 nan 0.000 0.521 66 R N 0.664 120.942 120.500 -0.369 0.000 3.772 66 R HA -0.137 4.218 4.340 0.024 0.000 0.499 66 R C 0.388 176.641 176.300 -0.079 0.000 0.241 66 R CA 1.923 57.887 56.100 -0.226 0.000 1.562 66 R CB -2.292 27.896 30.300 -0.187 0.000 0.987 66 R HN 1.350 nan 8.270 nan 0.000 0.571 67 E N 1.518 121.692 120.200 -0.043 0.000 2.105 67 E HA 0.478 4.842 4.350 0.024 0.000 0.285 67 E C 1.195 177.796 176.600 0.001 0.000 1.055 67 E CA 0.983 57.371 56.400 -0.020 0.000 0.843 67 E CB -0.744 28.944 29.700 -0.020 0.000 1.067 67 E HN 2.480 nan 8.360 nan 0.000 0.398 68 N N 0.895 119.598 118.700 0.004 0.000 2.800 68 N HA -0.192 4.562 4.740 0.024 0.000 0.250 68 N C 0.148 175.676 175.510 0.029 0.000 1.078 68 N CA 1.368 54.423 53.050 0.008 0.000 0.804 68 N CB -2.664 35.819 38.487 -0.006 0.000 1.135 68 N HN 0.695 nan 8.380 nan 0.000 0.565 69 L N -1.184 120.076 121.223 0.063 0.000 2.335 69 L HA 0.754 5.108 4.340 0.024 0.000 0.268 69 L C 0.882 177.807 176.870 0.092 0.000 1.016 69 L CA -1.304 53.592 54.840 0.094 0.000 0.805 69 L CB 1.177 43.334 42.059 0.163 0.000 1.311 69 L HN 0.226 nan 8.230 nan 0.000 0.456 70 R N 0.978 121.511 120.500 0.056 0.000 2.673 70 R HA 0.579 4.933 4.340 0.024 0.000 0.281 70 R C -1.319 174.963 176.300 -0.029 0.000 0.991 70 R CA -0.676 55.444 56.100 0.034 0.000 0.896 70 R CB 2.788 33.086 30.300 -0.004 0.000 1.201 70 R HN 0.519 nan 8.270 nan 0.000 0.457 71 I N 1.282 121.830 120.570 -0.037 0.000 2.493 71 I HA 0.216 4.400 4.170 0.024 0.000 0.298 71 I C 0.354 176.452 176.117 -0.032 0.000 0.998 71 I CA -0.346 60.884 61.300 -0.117 0.000 1.137 71 I CB 1.815 39.687 38.000 -0.213 0.000 1.310 71 I HN 0.787 nan 8.210 nan 0.000 0.445 72 S N 5.560 121.257 115.700 -0.006 0.000 2.585 72 S HA 0.244 4.729 4.470 0.024 0.000 0.273 72 S C 0.623 175.246 174.600 0.038 0.000 1.339 72 S CA -0.433 57.812 58.200 0.075 0.000 1.028 72 S CB 1.517 64.869 63.200 0.253 0.000 0.906 72 S HN 0.745 nan 8.310 nan 0.000 0.528 73 K N 1.055 121.475 120.400 0.034 0.000 2.098 73 K HA 0.027 4.361 4.320 0.024 0.000 0.203 73 K C 1.117 177.700 176.600 -0.029 0.000 1.051 73 K CA 0.931 57.220 56.287 0.003 0.000 0.957 73 K CB -0.161 32.341 32.500 0.003 0.000 0.738 73 K HN 0.817 nan 8.250 nan 0.000 0.447 74 S N 0.210 115.873 115.700 -0.062 0.000 2.632 74 S HA 0.275 4.759 4.470 0.024 0.000 0.267 74 S C 0.087 174.533 174.600 -0.257 0.000 1.276 74 S CA -0.946 57.145 58.200 -0.182 0.000 0.998 74 S CB 1.759 64.777 63.200 -0.303 0.000 0.953 74 S HN -0.062 nan 8.310 nan 0.000 0.547 75 S N 0.766 116.242 115.700 -0.374 0.000 2.617 75 S HA 0.678 5.162 4.470 0.024 0.000 0.283 75 S C -1.010 173.118 174.600 -0.786 0.000 1.189 75 S CA -0.453 57.395 58.200 -0.588 0.000 1.036 75 S CB 0.075 62.688 63.200 -0.978 0.000 1.014 75 S HN 0.562 nan 8.310 nan 0.000 0.522 76 F N 0.932 120.576 119.950 -0.511 0.000 2.561 76 F HA 0.373 4.912 4.527 0.019 0.000 0.321 76 F C 0.587 176.307 175.800 -0.133 0.000 1.065 76 F CA -0.884 56.989 58.000 -0.213 0.000 0.934 76 F CB 1.299 40.246 39.000 -0.090 0.000 1.215 76 F HN 0.393 nan 8.300 nan 0.000 0.471 77 Q N 1.877 121.898 119.800 0.368 0.000 2.297 77 Q HA 0.461 4.815 4.340 0.024 0.000 0.267 77 Q C -1.123 175.035 176.000 0.263 0.000 1.006 77 Q CA -0.173 55.879 55.803 0.416 0.000 0.896 77 Q CB 1.387 30.388 28.738 0.438 0.000 1.186 77 Q HN 0.360 nan 8.270 nan 0.000 0.392 78 V N 2.402 122.425 119.914 0.182 0.000 2.686 78 V HA 0.322 4.456 4.120 0.024 0.000 0.306 78 V C -0.399 175.760 176.094 0.109 0.000 1.065 78 V CA -0.781 61.527 62.300 0.013 0.000 0.894 78 V CB 2.363 34.183 31.823 -0.005 0.000 1.004 78 V HN 0.731 nan 8.190 nan 0.000 0.424 79 T N 2.829 117.461 114.554 0.131 0.000 2.770 79 T HA 0.421 4.785 4.350 0.024 0.000 0.283 79 T C 0.016 174.849 174.700 0.222 0.000 0.988 79 T CA -0.265 61.999 62.100 0.273 0.000 0.957 79 T CB 1.199 70.364 68.868 0.494 0.000 0.930 79 T HN 0.672 nan 8.240 nan 0.000 0.443 80 T N 2.991 117.639 114.554 0.158 0.000 2.799 80 T HA 0.363 4.728 4.350 0.024 0.000 0.286 80 T C -0.076 174.707 174.700 0.138 0.000 0.973 80 T CA -0.409 61.756 62.100 0.109 0.000 1.035 80 T CB 0.178 69.088 68.868 0.070 0.000 0.932 80 T HN 0.656 nan 8.240 nan 0.000 0.469 81 c N 4.683 123.350 118.600 0.111 0.000 2.298 81 c HA 0.525 5.110 4.570 0.024 0.000 0.323 81 c C 0.359 174.573 174.090 0.207 0.000 1.284 81 c CA -1.107 55.290 56.329 0.114 0.000 1.577 81 c CB -0.178 42.275 42.510 -0.094 0.000 2.249 81 c HN 0.782 nan 8.230 nan 0.000 0.497 82 K N 2.567 123.155 120.400 0.313 0.000 2.323 82 K HA 0.481 4.815 4.320 0.024 0.000 0.259 82 K C -0.688 176.074 176.600 0.270 0.000 0.947 82 K CA -0.702 55.746 56.287 0.268 0.000 0.819 82 K CB 1.949 34.540 32.500 0.152 0.000 1.109 82 K HN 0.488 nan 8.250 nan 0.000 0.429 83 L N 2.971 124.273 121.223 0.132 0.000 2.453 83 L HA 0.085 4.439 4.340 0.024 0.000 0.272 83 L C -0.425 176.400 176.870 -0.075 0.000 1.182 83 L CA 0.598 55.301 54.840 -0.227 0.000 0.858 83 L CB -0.004 41.917 42.059 -0.229 0.000 1.120 83 L HN 0.558 nan 8.230 nan 0.000 0.474 84 H N 3.447 122.383 119.070 -0.223 0.000 2.569 84 H HA 0.741 5.310 4.556 0.022 0.000 0.357 84 H C 0.091 175.345 175.328 -0.124 0.000 1.153 84 H CA 0.229 56.205 56.048 -0.120 0.000 1.193 84 H CB 1.476 31.190 29.762 -0.081 0.000 1.602 84 H HN 0.973 nan 8.280 nan 0.000 0.523 85 G N 1.276 109.806 108.800 -0.450 0.000 2.710 85 G HA2 -0.028 3.946 3.960 0.024 0.000 0.668 85 G HA3 -0.028 3.946 3.960 0.024 0.000 0.668 85 G C 0.574 175.367 174.900 -0.178 0.000 1.320 85 G CA -0.155 44.793 45.100 -0.254 0.000 0.860 85 G HN 1.135 nan 8.290 nan 0.000 0.538 86 G N -0.922 107.809 108.800 -0.115 0.000 3.159 86 G HA2 0.510 4.484 3.960 0.024 0.000 0.232 86 G HA3 0.510 4.484 3.960 0.024 0.000 0.232 86 G C 0.607 175.473 174.900 -0.057 0.000 1.116 86 G CA 1.585 46.635 45.100 -0.084 0.000 0.767 86 G HN 1.496 nan 8.290 nan 0.000 0.547 87 S N 0.338 116.004 115.700 -0.057 0.000 2.509 87 S HA 0.568 5.052 4.470 0.024 0.000 0.297 87 S C -1.680 172.859 174.600 -0.102 0.000 1.118 87 S CA -1.347 56.840 58.200 -0.022 0.000 1.074 87 S CB 2.038 65.263 63.200 0.042 0.000 1.038 87 S HN -0.043 nan 8.310 nan 0.000 0.498 88 P HA 0.199 nan 4.420 nan 0.000 0.241 88 P C -0.888 175.970 177.300 -0.737 0.000 1.191 88 P CA 0.373 63.180 63.100 -0.488 0.000 0.771 88 P CB 0.050 31.363 31.700 -0.645 0.000 0.929 89 W N 0.131 121.423 121.300 -0.013 0.000 2.706 89 W HA 0.431 5.107 4.660 0.027 0.000 0.346 89 W C -2.291 174.224 176.519 -0.007 0.000 1.071 89 W CA -2.654 54.688 57.345 -0.005 0.000 1.206 89 W CB 0.141 29.599 29.460 -0.003 0.000 1.413 89 W HN -0.324 nan 8.180 nan 0.000 0.542 90 P HA 0.049 nan 4.420 nan 0.000 0.267 90 P C -2.066 175.305 177.300 0.118 0.000 1.200 90 P CA -0.529 62.659 63.100 0.147 0.000 0.772 90 P CB -0.224 31.564 31.700 0.148 0.000 0.855 91 P HA 0.178 nan 4.420 nan 0.000 0.279 91 P C -0.984 176.331 177.300 0.025 0.000 1.239 91 P CA -0.166 62.967 63.100 0.055 0.000 0.789 91 P CB 0.461 32.187 31.700 0.042 0.000 0.933 92 c N 2.077 120.692 118.600 0.025 0.000 2.246 92 c HA 0.331 4.915 4.570 0.024 0.000 0.329 92 c C 0.569 174.582 174.090 -0.129 0.000 1.221 92 c CA -0.331 55.951 56.329 -0.078 0.000 1.697 92 c CB -0.199 42.343 42.510 0.052 0.000 2.312 92 c HN 0.487 nan 8.230 nan 0.000 0.509 93 Q N 1.965 121.627 119.800 -0.230 0.000 2.257 93 Q HA 0.503 4.857 4.340 0.024 0.000 0.255 93 Q C -1.216 174.594 176.000 -0.315 0.000 0.920 93 Q CA -0.307 55.415 55.803 -0.136 0.000 0.927 93 Q CB 1.888 30.611 28.738 -0.025 0.000 1.229 93 Q HN 0.752 nan 8.270 nan 0.000 0.433 94 Y N 0.181 120.504 120.300 0.039 0.000 2.485 94 Y HA 0.607 5.170 4.550 0.022 0.000 0.345 94 Y C 0.300 176.212 175.900 0.021 0.000 0.998 94 Y CA -1.167 56.958 58.100 0.042 0.000 1.059 94 Y CB 2.099 40.576 38.460 0.029 0.000 1.234 94 Y HN 0.567 nan 8.280 nan 0.000 0.461 95 R N 1.748 122.363 120.500 0.191 0.000 2.393 95 R HA 0.853 5.207 4.340 0.024 0.000 0.310 95 R C -1.308 175.079 176.300 0.146 0.000 0.968 95 R CA -0.526 55.636 56.100 0.103 0.000 0.867 95 R CB 0.960 31.283 30.300 0.039 0.000 1.124 95 R HN 0.784 nan 8.270 nan 0.000 0.450 96 A N 2.837 125.730 122.820 0.122 0.000 2.306 96 A HA 0.542 4.876 4.320 0.024 0.000 0.314 96 A C -0.806 176.844 177.584 0.109 0.000 1.164 96 A CA -0.509 51.611 52.037 0.139 0.000 0.822 96 A CB 1.495 20.591 19.000 0.160 0.000 1.130 96 A HN 0.726 nan 8.150 nan 0.000 0.496 97 T N 1.880 116.504 114.554 0.117 0.000 2.815 97 T HA 0.553 4.917 4.350 0.024 0.000 0.289 97 T C -0.147 174.621 174.700 0.114 0.000 1.000 97 T CA 0.072 62.230 62.100 0.097 0.000 0.958 97 T CB 1.325 70.243 68.868 0.084 0.000 0.944 97 T HN 1.005 nan 8.240 nan 0.000 0.442 98 A N 3.182 126.062 122.820 0.100 0.000 2.621 98 A HA 0.717 5.051 4.320 0.024 0.000 0.329 98 A C 0.794 178.452 177.584 0.124 0.000 1.458 98 A CA -0.511 51.594 52.037 0.113 0.000 1.052 98 A CB -0.234 18.805 19.000 0.067 0.000 1.142 98 A HN 0.900 nan 8.150 nan 0.000 0.523 99 G N -0.029 108.862 108.800 0.150 0.000 2.753 99 G HA2 0.653 4.627 3.960 0.024 0.000 0.285 99 G HA3 0.653 4.627 3.960 0.024 0.000 0.285 99 G C -1.177 173.884 174.900 0.268 0.000 1.344 99 G CA -0.625 44.575 45.100 0.168 0.000 1.050 99 G HN 0.718 nan 8.290 nan 0.000 0.532 100 F N 0.551 120.538 119.950 0.061 0.000 2.689 100 F HA 0.635 5.176 4.527 0.023 0.000 0.332 100 F C -0.219 175.616 175.800 0.059 0.000 1.209 100 F CA -0.819 57.222 58.000 0.067 0.000 1.028 100 F CB 1.253 40.281 39.000 0.046 0.000 1.291 100 F HN 0.826 nan 8.300 nan 0.000 0.500 101 R N 2.729 123.036 120.500 -0.321 0.000 2.752 101 R HA 0.499 4.853 4.340 0.024 0.000 0.277 101 R C -1.790 174.398 176.300 -0.186 0.000 1.024 101 R CA -1.283 54.687 56.100 -0.216 0.000 0.866 101 R CB 0.772 31.035 30.300 -0.061 0.000 1.278 101 R HN 0.473 nan 8.270 nan 0.000 0.473 102 N N -0.162 118.470 118.700 -0.112 0.000 2.482 102 N HA 0.349 5.104 4.740 0.024 0.000 0.260 102 N C -0.404 175.085 175.510 -0.035 0.000 1.236 102 N CA -0.309 52.718 53.050 -0.038 0.000 0.938 102 N CB 1.235 39.691 38.487 -0.053 0.000 1.128 102 N HN 0.496 nan 8.380 nan 0.000 0.448 103 V N -1.573 118.333 119.914 -0.012 0.000 2.715 103 V HA 0.733 4.867 4.120 0.024 0.000 0.310 103 V C -0.447 175.565 176.094 -0.138 0.000 1.054 103 V CA -0.878 61.355 62.300 -0.111 0.000 0.928 103 V CB 1.703 33.401 31.823 -0.208 0.000 1.007 103 V HN 0.292 nan 8.190 nan 0.000 0.437 104 V N 4.535 124.350 119.914 -0.166 0.000 2.448 104 V HA 0.746 4.880 4.120 0.024 0.000 0.295 104 V C 0.064 176.084 176.094 -0.123 0.000 1.025 104 V CA -0.071 62.127 62.300 -0.171 0.000 0.859 104 V CB 1.459 33.150 31.823 -0.221 0.000 0.988 104 V HN 1.138 nan 8.190 nan 0.000 0.431 105 V N 2.007 121.870 119.914 -0.085 0.000 3.102 105 V HA 1.053 5.187 4.120 0.024 0.000 0.312 105 V C -0.099 175.998 176.094 0.004 0.000 1.135 105 V CA -1.000 61.261 62.300 -0.065 0.000 1.022 105 V CB 1.988 33.728 31.823 -0.138 0.000 1.056 105 V HN 1.013 nan 8.190 nan 0.000 0.436 106 A N 0.601 123.457 122.820 0.061 0.000 2.324 106 A HA 0.822 5.156 4.320 0.024 0.000 0.330 106 A C -0.296 177.264 177.584 -0.039 0.000 1.165 106 A CA -0.396 51.670 52.037 0.048 0.000 0.813 106 A CB 0.975 20.038 19.000 0.104 0.000 1.197 106 A HN 1.146 nan 8.150 nan 0.000 0.484 107 c N 0.690 119.258 118.600 -0.055 0.000 2.493 107 c HA 0.811 5.395 4.570 0.024 0.000 0.326 107 c C 0.073 174.123 174.090 -0.067 0.000 1.200 107 c CA -0.380 55.893 56.329 -0.093 0.000 1.739 107 c CB 1.081 43.532 42.510 -0.098 0.000 2.300 107 c HN 0.950 nan 8.230 nan 0.000 0.500 108 E N 1.628 121.781 120.200 -0.079 0.000 2.278 108 E HA 0.262 4.626 4.350 0.024 0.000 0.272 108 E C -0.620 175.936 176.600 -0.073 0.000 0.890 108 E CA -0.347 56.019 56.400 -0.057 0.000 0.770 108 E CB 0.612 30.293 29.700 -0.032 0.000 1.212 108 E HN 0.710 nan 8.360 nan 0.000 0.415 109 N N 3.113 121.775 118.700 -0.063 0.000 2.721 109 N HA -0.246 4.508 4.740 0.024 0.000 0.249 109 N C 0.573 176.023 175.510 -0.100 0.000 1.072 109 N CA 1.567 54.575 53.050 -0.069 0.000 0.710 109 N CB -1.355 37.098 38.487 -0.056 0.000 0.993 109 N HN 0.993 nan 8.380 nan 0.000 0.547 110 G N -1.759 106.976 108.800 -0.108 0.000 2.159 110 G HA2 -0.302 3.672 3.960 0.024 0.000 0.256 110 G HA3 -0.302 3.672 3.960 0.024 0.000 0.256 110 G C -0.123 174.653 174.900 -0.207 0.000 0.977 110 G CA 0.565 45.585 45.100 -0.133 0.000 0.652 110 G HN 0.437 nan 8.290 nan 0.000 0.531 111 L N 1.120 122.194 121.223 -0.248 0.000 2.362 111 L HA 0.528 4.882 4.340 0.024 0.000 0.271 111 L C -2.173 174.513 176.870 -0.307 0.000 1.002 111 L CA -2.625 51.974 54.840 -0.402 0.000 0.818 111 L CB 2.522 44.240 42.059 -0.569 0.000 1.298 111 L HN -0.154 nan 8.230 nan 0.000 0.420 112 P HA 0.032 nan 4.420 nan 0.000 0.271 112 P C 0.223 177.221 177.300 -0.504 0.000 1.220 112 P CA -0.049 62.726 63.100 -0.542 0.000 0.768 112 P CB 1.324 32.442 31.700 -0.969 0.000 0.848 113 V N -0.381 119.370 119.914 -0.272 0.000 3.398 113 V HA 0.374 4.508 4.120 0.024 0.000 0.298 113 V C 0.019 176.242 176.094 0.215 0.000 1.496 113 V CA 0.181 62.488 62.300 0.011 0.000 1.044 113 V CB -0.994 30.867 31.823 0.064 0.000 0.880 113 V HN 0.652 nan 8.190 nan 0.000 0.443 114 H N -0.105 118.996 119.070 0.052 0.000 3.087 114 H HA 0.680 5.249 4.556 0.022 0.000 0.348 114 H C -1.900 173.514 175.328 0.143 0.000 1.092 114 H CA -0.582 55.559 56.048 0.154 0.000 1.285 114 H CB 1.869 31.669 29.762 0.064 0.000 1.875 114 H HN 0.237 nan 8.280 nan 0.000 0.512 115 L N 4.134 125.086 121.223 -0.451 0.000 2.282 115 L HA 0.347 4.701 4.340 0.024 0.000 0.288 115 L C -0.485 175.913 176.870 -0.787 0.000 1.033 115 L CA -0.287 54.234 54.840 -0.532 0.000 0.807 115 L CB 1.286 42.868 42.059 -0.794 0.000 1.209 115 L HN 0.787 nan 8.230 nan 0.000 0.423 116 D N 5.354 125.481 120.400 -0.455 0.000 2.316 116 D HA 0.356 5.010 4.640 0.024 0.000 0.245 116 D C -0.852 175.330 176.300 -0.196 0.000 1.171 116 D CA 0.310 54.168 54.000 -0.235 0.000 0.856 116 D CB 0.701 41.474 40.800 -0.045 0.000 1.090 116 D HN 0.680 nan 8.370 nan 0.000 0.476 117 Q N 0.000 119.708 119.800 -0.154 0.000 2.315 117 Q HA 0.000 4.354 4.340 0.024 0.000 0.214 117 Q CA 0.000 55.729 55.803 -0.123 0.000 1.022 117 Q CB 0.000 28.665 28.738 -0.122 0.000 1.108 117 Q HN 0.000 nan 8.270 nan 0.000 0.481