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 1e5y_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.531 177.584 -0.089 0.000 1.274 1 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 1 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 2 E N -0.522 119.661 120.200 -0.027 0.000 4.052 2 E HA -0.325 4.026 4.350 0.001 0.000 0.197 2 E C 0.671 177.289 176.600 0.029 0.000 1.231 2 E CA 2.394 58.802 56.400 0.013 0.000 2.254 2 E CB -1.487 28.204 29.700 -0.013 0.000 1.844 2 E HN 1.206 nan 8.360 nan 0.000 0.340 3 c N 1.971 120.504 118.600 -0.111 0.000 2.563 3 c HA 0.523 5.094 4.570 0.001 0.000 0.307 3 c C 0.049 173.649 174.090 -0.817 0.000 1.371 3 c CA 0.117 56.306 56.329 -0.233 0.000 1.772 3 c CB -1.232 41.201 42.510 -0.129 0.000 2.283 3 c HN 0.420 nan 8.230 nan 0.000 0.570 4 S N -0.953 114.236 115.700 -0.852 0.000 2.550 4 S HA 0.778 5.248 4.470 0.001 0.000 0.270 4 S C -1.385 172.820 174.600 -0.658 0.000 1.145 4 S CA -0.583 57.053 58.200 -0.939 0.000 0.852 4 S CB 1.806 64.699 63.200 -0.512 0.000 1.119 4 S HN 0.071 nan 8.310 nan 0.000 0.465 5 V N 0.930 120.509 119.914 -0.558 0.000 2.971 5 V HA 0.603 4.724 4.120 0.001 0.000 0.309 5 V C -1.921 174.001 176.094 -0.286 0.000 1.130 5 V CA -0.622 61.512 62.300 -0.277 0.000 0.964 5 V CB 2.200 33.968 31.823 -0.090 0.000 1.029 5 V HN 1.062 nan 8.190 nan 0.000 0.427 6 D N 5.055 125.335 120.400 -0.201 0.000 2.256 6 D HA 0.549 5.190 4.640 0.001 0.000 0.240 6 D C -0.600 175.605 176.300 -0.159 0.000 1.062 6 D CA 0.202 54.096 54.000 -0.177 0.000 0.832 6 D CB 2.425 43.154 40.800 -0.118 0.000 1.135 6 D HN 0.588 nan 8.370 nan 0.000 0.484 7 I N 1.038 121.501 120.570 -0.179 0.000 2.828 7 I HA 0.315 4.485 4.170 0.001 0.000 0.302 7 I C -1.460 174.641 176.117 -0.026 0.000 1.101 7 I CA -0.615 60.597 61.300 -0.146 0.000 1.031 7 I CB 1.980 39.771 38.000 -0.349 0.000 1.231 7 I HN 0.300 nan 8.210 nan 0.000 0.427 8 Q N 5.059 124.904 119.800 0.075 0.000 2.421 8 Q HA 0.749 5.089 4.340 0.001 0.000 0.280 8 Q C -1.330 174.800 176.000 0.216 0.000 1.085 8 Q CA -1.122 54.762 55.803 0.134 0.000 0.807 8 Q CB 2.390 31.181 28.738 0.088 0.000 1.405 8 Q HN 0.756 nan 8.270 nan 0.000 0.419 9 G N 1.534 110.387 108.800 0.090 0.000 2.609 9 G HA2 0.464 4.425 3.960 0.001 0.000 0.308 9 G HA3 0.464 4.425 3.960 0.001 0.000 0.308 9 G C -0.961 173.794 174.900 -0.243 0.000 1.369 9 G CA -0.581 44.365 45.100 -0.257 0.000 0.958 9 G HN 0.721 nan 8.290 nan 0.000 0.499 10 N N 0.429 119.036 118.700 -0.155 0.000 2.643 10 N HA 0.282 5.023 4.740 0.001 0.000 0.305 10 N C 0.053 175.624 175.510 0.102 0.000 1.283 10 N CA -0.904 52.160 53.050 0.022 0.000 0.946 10 N CB 0.843 39.346 38.487 0.027 0.000 1.149 10 N HN 0.142 nan 8.380 nan 0.000 0.600 11 D N -1.070 119.418 120.400 0.147 0.000 2.363 11 D HA -0.013 4.627 4.640 0.001 0.000 0.226 11 D C 0.264 176.580 176.300 0.027 0.000 1.020 11 D CA 0.615 54.685 54.000 0.117 0.000 0.892 11 D CB 0.016 40.873 40.800 0.095 0.000 0.900 11 D HN 0.447 nan 8.370 nan 0.000 0.531 12 Q N -0.442 119.353 119.800 -0.007 0.000 2.198 12 Q HA 0.175 4.515 4.340 0.001 0.000 0.209 12 Q C 0.652 176.591 176.000 -0.102 0.000 0.848 12 Q CA -0.307 55.472 55.803 -0.040 0.000 0.974 12 Q CB 0.636 29.358 28.738 -0.026 0.000 1.115 12 Q HN 0.259 nan 8.270 nan 0.000 0.494 13 M N 0.869 120.373 119.600 -0.159 0.000 2.427 13 M HA -0.263 4.218 4.480 0.001 0.000 0.204 13 M C -1.396 174.706 176.300 -0.330 0.000 0.413 13 M CA 0.865 55.969 55.300 -0.327 0.000 0.507 13 M CB -0.673 31.723 32.600 -0.341 0.000 1.823 13 M HN 0.172 nan 8.290 nan 0.000 0.859 14 Q N -0.015 119.601 119.800 -0.307 0.000 2.359 14 Q HA 0.557 4.898 4.340 0.001 0.000 0.274 14 Q C -1.162 174.713 176.000 -0.209 0.000 1.074 14 Q CA -0.771 54.899 55.803 -0.222 0.000 0.810 14 Q CB 1.777 30.467 28.738 -0.079 0.000 1.342 14 Q HN 0.263 nan 8.270 nan 0.000 0.427 15 F N 2.132 122.043 119.950 -0.064 0.000 2.371 15 F HA 0.104 4.631 4.527 0.000 0.000 0.329 15 F C 1.663 177.485 175.800 0.036 0.000 1.107 15 F CA -0.737 57.266 58.000 0.004 0.000 1.137 15 F CB 0.649 39.750 39.000 0.170 0.000 1.214 15 F HN 0.591 nan 8.300 nan 0.000 0.536 16 N N -0.338 118.523 118.700 0.268 0.000 2.550 16 N HA -0.085 4.656 4.740 0.001 0.000 0.186 16 N C 0.208 175.812 175.510 0.156 0.000 1.110 16 N CA 0.542 53.684 53.050 0.153 0.000 0.912 16 N CB 0.018 38.563 38.487 0.097 0.000 0.968 16 N HN 0.507 nan 8.380 nan 0.000 0.448 17 T N -0.696 113.992 114.554 0.222 0.000 2.883 17 T HA 0.456 4.807 4.350 0.001 0.000 0.301 17 T C -1.167 173.766 174.700 0.389 0.000 1.158 17 T CA -0.755 61.479 62.100 0.225 0.000 1.007 17 T CB 0.999 69.947 68.868 0.134 0.000 1.186 17 T HN 0.141 nan 8.240 nan 0.000 0.499 18 N N 1.010 119.908 118.700 0.330 0.000 2.305 18 N HA 0.568 5.309 4.740 0.001 0.000 0.248 18 N C -1.012 174.643 175.510 0.242 0.000 1.290 18 N CA -0.344 52.865 53.050 0.266 0.000 0.873 18 N CB 1.595 40.148 38.487 0.110 0.000 1.261 18 N HN 0.677 nan 8.380 nan 0.000 0.504 19 A N 0.804 123.854 122.820 0.383 0.000 2.480 19 A HA 0.606 4.927 4.320 0.001 0.000 0.289 19 A C -1.477 176.283 177.584 0.293 0.000 1.044 19 A CA -0.398 51.825 52.037 0.311 0.000 0.761 19 A CB 0.789 19.889 19.000 0.165 0.000 1.289 19 A HN 0.128 nan 8.150 nan 0.000 0.401 20 I N 1.657 122.409 120.570 0.303 0.000 2.545 20 I HA 0.529 4.700 4.170 0.001 0.000 0.292 20 I C -0.338 175.829 176.117 0.084 0.000 1.040 20 I CA -0.470 60.916 61.300 0.142 0.000 1.068 20 I CB 2.809 40.844 38.000 0.060 0.000 1.251 20 I HN 0.585 nan 8.210 nan 0.000 0.424 21 T N 4.942 119.511 114.554 0.025 0.000 2.807 21 T HA 0.457 4.808 4.350 0.001 0.000 0.279 21 T C -0.437 174.192 174.700 -0.118 0.000 0.993 21 T CA -0.497 61.596 62.100 -0.011 0.000 0.970 21 T CB 1.924 70.809 68.868 0.029 0.000 0.950 21 T HN 0.150 nan 8.240 nan 0.000 0.441 22 V N 3.431 123.229 119.914 -0.194 0.000 2.347 22 V HA 0.258 4.379 4.120 0.001 0.000 0.280 22 V C 0.137 176.177 176.094 -0.090 0.000 1.021 22 V CA -0.868 61.241 62.300 -0.319 0.000 0.847 22 V CB 1.336 32.893 31.823 -0.444 0.000 0.990 22 V HN 0.843 nan 8.190 nan 0.000 0.444 23 D N 4.120 124.513 120.400 -0.011 0.000 2.417 23 D HA 0.084 4.724 4.640 0.001 0.000 0.250 23 D C 1.187 177.496 176.300 0.016 0.000 1.166 23 D CA 0.150 54.161 54.000 0.019 0.000 0.881 23 D CB 1.109 41.934 40.800 0.043 0.000 1.164 23 D HN 0.461 nan 8.370 nan 0.000 0.467 24 K N 1.360 121.769 120.400 0.016 0.000 2.286 24 K HA -0.132 4.189 4.320 0.001 0.000 0.203 24 K C 1.693 178.305 176.600 0.020 0.000 1.045 24 K CA 1.322 57.620 56.287 0.019 0.000 0.935 24 K CB 0.017 32.530 32.500 0.022 0.000 0.737 24 K HN 0.464 nan 8.250 nan 0.000 0.460 25 S N 0.037 115.749 115.700 0.020 0.000 2.522 25 S HA -0.026 4.445 4.470 0.001 0.000 0.227 25 S C 0.973 175.582 174.600 0.016 0.000 0.986 25 S CA -0.036 58.174 58.200 0.016 0.000 0.929 25 S CB -0.443 62.765 63.200 0.013 0.000 0.769 25 S HN 0.161 nan 8.310 nan 0.000 0.529 26 c N 3.186 121.803 118.600 0.027 0.000 2.648 26 c HA 0.259 4.830 4.570 0.001 0.000 0.419 26 c C 1.788 175.885 174.090 0.012 0.000 1.352 26 c CA -0.542 55.803 56.329 0.028 0.000 1.816 26 c CB 0.044 42.605 42.510 0.085 0.000 2.598 26 c HN 0.550 nan 8.230 nan 0.000 0.598 27 K N 1.084 121.481 120.400 -0.004 0.000 2.137 27 K HA -0.003 4.318 4.320 0.001 0.000 0.202 27 K C 0.594 177.183 176.600 -0.018 0.000 1.052 27 K CA 1.029 57.312 56.287 -0.006 0.000 0.961 27 K CB 0.132 32.625 32.500 -0.012 0.000 0.741 27 K HN 0.711 nan 8.250 nan 0.000 0.452 28 Q N -0.629 119.142 119.800 -0.048 0.000 2.423 28 Q HA 0.405 4.745 4.340 0.001 0.000 0.278 28 Q C -1.672 174.237 176.000 -0.152 0.000 1.097 28 Q CA -0.789 54.950 55.803 -0.105 0.000 0.809 28 Q CB 2.350 31.023 28.738 -0.110 0.000 1.391 28 Q HN -0.044 nan 8.270 nan 0.000 0.428 29 F N 0.156 119.753 119.950 -0.588 0.000 2.551 29 F HA 0.517 5.044 4.527 0.001 0.000 0.316 29 F C -0.909 174.485 175.800 -0.676 0.000 1.089 29 F CA -0.253 57.358 58.000 -0.648 0.000 0.915 29 F CB 2.183 40.702 39.000 -0.801 0.000 1.186 29 F HN 0.318 nan 8.300 nan 0.000 0.456 30 T N 4.831 118.860 114.554 -0.876 0.000 2.812 30 T HA 0.566 4.916 4.350 0.001 0.000 0.282 30 T C -1.153 173.168 174.700 -0.632 0.000 0.990 30 T CA -0.559 61.190 62.100 -0.585 0.000 0.960 30 T CB 1.516 70.121 68.868 -0.439 0.000 0.948 30 T HN 0.324 nan 8.240 nan 0.000 0.438 31 V N 4.815 124.454 119.914 -0.459 0.000 2.384 31 V HA 0.429 4.550 4.120 0.001 0.000 0.287 31 V C -0.281 175.571 176.094 -0.404 0.000 1.020 31 V CA -1.002 60.964 62.300 -0.557 0.000 0.850 31 V CB 1.368 32.596 31.823 -0.991 0.000 0.987 31 V HN 0.786 nan 8.190 nan 0.000 0.436 32 N N 4.647 123.144 118.700 -0.339 0.000 2.476 32 N HA 0.455 5.196 4.740 0.001 0.000 0.257 32 N C -0.941 174.461 175.510 -0.179 0.000 0.970 32 N CA -0.418 52.505 53.050 -0.212 0.000 0.938 32 N CB 2.585 40.968 38.487 -0.172 0.000 1.144 32 N HN 0.511 nan 8.380 nan 0.000 0.500 33 L N 2.164 123.323 121.223 -0.107 0.000 2.309 33 L HA 0.515 4.856 4.340 0.001 0.000 0.282 33 L C 0.054 176.953 176.870 0.048 0.000 1.036 33 L CA -0.168 54.660 54.840 -0.019 0.000 0.806 33 L CB 1.211 43.312 42.059 0.071 0.000 1.220 33 L HN 0.552 nan 8.230 nan 0.000 0.429 34 S N 2.270 118.020 115.700 0.084 0.000 2.599 34 S HA 0.518 4.989 4.470 0.001 0.000 0.287 34 S C -0.941 173.784 174.600 0.207 0.000 1.105 34 S CA -0.688 57.583 58.200 0.118 0.000 0.899 34 S CB 1.466 64.709 63.200 0.072 0.000 1.100 34 S HN 0.742 nan 8.310 nan 0.000 0.482 35 H N 2.290 121.424 119.070 0.106 0.000 2.645 35 H HA 0.480 5.036 4.556 0.001 0.000 0.257 35 H C -2.864 172.515 175.328 0.086 0.000 1.269 35 H CA -2.198 53.931 56.048 0.135 0.000 1.409 35 H CB 0.687 30.531 29.762 0.138 0.000 1.434 35 H HN 0.448 nan 8.280 nan 0.000 0.505 36 P HA 0.265 nan 4.420 nan 0.000 0.265 36 P C 0.590 178.039 177.300 0.249 0.000 1.187 36 P CA 0.927 64.142 63.100 0.192 0.000 0.766 36 P CB 1.268 33.044 31.700 0.126 0.000 0.820 37 G N 2.249 111.117 108.800 0.112 0.000 2.260 37 G HA2 -0.069 3.891 3.960 0.001 0.000 0.250 37 G HA3 -0.069 3.891 3.960 0.001 0.000 0.250 37 G C -0.203 174.691 174.900 -0.010 0.000 1.340 37 G CA -0.318 44.827 45.100 0.075 0.000 1.056 37 G HN 0.440 nan 8.290 nan 0.000 0.471 38 N N -0.866 117.812 118.700 -0.038 0.000 2.008 38 N HA 0.167 4.908 4.740 0.001 0.000 0.228 38 N C 0.358 175.818 175.510 -0.082 0.000 1.375 38 N CA 0.015 53.033 53.050 -0.053 0.000 0.856 38 N CB 0.881 39.355 38.487 -0.022 0.000 1.096 38 N HN 0.418 nan 8.380 nan 0.000 0.489 39 L N 3.737 124.901 121.223 -0.099 0.000 2.326 39 L HA 0.389 4.729 4.340 0.001 0.000 0.278 39 L C -1.957 174.813 176.870 -0.167 0.000 1.092 39 L CA -1.407 53.377 54.840 -0.094 0.000 0.810 39 L CB 0.950 42.983 42.059 -0.044 0.000 1.153 39 L HN -0.141 nan 8.230 nan 0.000 0.439 40 P HA 0.089 nan 4.420 nan 0.000 0.276 40 P C 0.022 177.277 177.300 -0.076 0.000 1.252 40 P CA -0.630 62.416 63.100 -0.089 0.000 0.802 40 P CB 1.283 32.962 31.700 -0.035 0.000 1.035 41 K N 1.670 122.050 120.400 -0.033 0.000 2.059 41 K HA -0.252 4.068 4.320 0.001 0.000 0.212 41 K C 1.746 178.424 176.600 0.130 0.000 1.050 41 K CA 2.664 58.970 56.287 0.032 0.000 0.927 41 K CB -0.565 31.980 32.500 0.075 0.000 0.714 41 K HN 0.575 nan 8.250 nan 0.000 0.447 42 N N -0.911 117.882 118.700 0.155 0.000 2.512 42 N HA -0.102 4.639 4.740 0.001 0.000 0.183 42 N C 1.166 176.857 175.510 0.303 0.000 1.073 42 N CA 0.978 54.186 53.050 0.263 0.000 0.911 42 N CB 0.291 38.873 38.487 0.158 0.000 0.964 42 N HN 0.002 nan 8.380 nan 0.000 0.447 43 V N -0.969 119.024 119.914 0.131 0.000 2.922 43 V HA 0.259 4.379 4.120 0.001 0.000 0.242 43 V C 0.760 176.787 176.094 -0.111 0.000 1.094 43 V CA 0.831 63.192 62.300 0.101 0.000 1.106 43 V CB -0.027 31.820 31.823 0.041 0.000 0.799 43 V HN 0.457 nan 8.190 nan 0.000 0.474 44 M N 0.633 120.017 119.600 -0.359 0.000 4.590 44 M HA 0.522 5.003 4.480 0.001 0.000 0.545 44 M C 0.048 175.946 176.300 -0.669 0.000 2.120 44 M CA -0.163 54.795 55.300 -0.571 0.000 0.513 44 M CB 0.381 32.871 32.600 -0.184 0.000 1.450 44 M HN 0.124 nan 8.290 nan 0.000 0.599 45 G N 0.395 108.691 108.800 -0.840 0.000 2.539 45 G HA2 0.502 4.462 3.960 0.001 0.000 0.258 45 G HA3 0.502 4.462 3.960 0.001 0.000 0.258 45 G C -0.928 173.726 174.900 -0.410 0.000 1.202 45 G CA -0.126 44.770 45.100 -0.339 0.000 0.851 45 G HN 0.610 nan 8.290 nan 0.000 0.556 46 H N -0.071 119.087 119.070 0.147 0.000 2.821 46 H HA 0.436 4.993 4.556 0.001 0.000 0.373 46 H C -0.208 175.279 175.328 0.265 0.000 1.165 46 H CA -0.747 55.398 56.048 0.162 0.000 1.154 46 H CB 2.437 32.217 29.762 0.030 0.000 1.765 46 H HN 0.697 nan 8.280 nan 0.000 0.549 47 N N -0.102 118.874 118.700 0.460 0.000 2.697 47 N HA 0.239 4.980 4.740 0.001 0.000 0.272 47 N C -1.697 174.124 175.510 0.517 0.000 1.381 47 N CA -0.984 52.319 53.050 0.422 0.000 0.797 47 N CB 1.774 40.462 38.487 0.336 0.000 1.523 47 N HN 0.629 nan 8.380 nan 0.000 0.518 48 W N 0.902 122.340 121.300 0.231 0.000 2.554 48 W HA 0.703 5.363 4.660 0.000 0.000 0.324 48 W C -1.988 174.541 176.519 0.017 0.000 1.018 48 W CA -0.539 56.892 57.345 0.144 0.000 1.243 48 W CB 1.107 30.574 29.460 0.012 0.000 1.345 48 W HN 0.368 nan 8.180 nan 0.000 0.441 49 V N 7.576 127.090 119.914 -0.667 0.000 2.604 49 V HA 0.498 4.618 4.120 0.001 0.000 0.305 49 V C -0.933 174.407 176.094 -1.257 0.000 1.043 49 V CA -1.021 60.810 62.300 -0.782 0.000 0.888 49 V CB 1.500 32.831 31.823 -0.820 0.000 0.995 49 V HN 0.445 nan 8.190 nan 0.000 0.429 50 L N 4.726 125.441 121.223 -0.846 0.000 2.329 50 L HA 0.934 5.274 4.340 0.001 0.000 0.279 50 L C 0.050 176.811 176.870 -0.182 0.000 1.014 50 L CA 0.629 55.118 54.840 -0.586 0.000 0.814 50 L CB 1.897 43.581 42.059 -0.624 0.000 1.257 50 L HN 0.964 nan 8.230 nan 0.000 0.424 51 S N 0.819 116.571 115.700 0.087 0.000 2.727 51 S HA 0.674 5.145 4.470 0.001 0.000 0.278 51 S C -0.409 174.353 174.600 0.271 0.000 1.186 51 S CA -0.211 58.103 58.200 0.190 0.000 0.836 51 S CB 0.889 64.245 63.200 0.260 0.000 1.186 51 S HN 0.845 nan 8.310 nan 0.000 0.499 52 T N -1.237 113.431 114.554 0.190 0.000 2.828 52 T HA 0.630 4.980 4.350 0.001 0.000 0.290 52 T C 1.618 176.318 174.700 -0.000 0.000 1.019 52 T CA -0.208 61.916 62.100 0.039 0.000 1.031 52 T CB 0.533 69.366 68.868 -0.059 0.000 1.001 52 T HN 1.349 nan 8.240 nan 0.000 0.531 53 A N 1.369 124.145 122.820 -0.074 0.000 1.940 53 A HA 0.143 4.463 4.320 0.001 0.000 0.219 53 A C 2.641 180.171 177.584 -0.090 0.000 1.176 53 A CA 1.767 53.757 52.037 -0.079 0.000 0.631 53 A CB -1.531 17.414 19.000 -0.092 0.000 0.814 53 A HN 1.268 nan 8.150 nan 0.000 0.446 54 A N -0.482 122.289 122.820 -0.082 0.000 2.019 54 A HA -0.155 4.165 4.320 0.001 0.000 0.219 54 A C 1.564 179.109 177.584 -0.064 0.000 1.164 54 A CA 1.827 53.822 52.037 -0.071 0.000 0.644 54 A CB -0.348 18.615 19.000 -0.061 0.000 0.805 54 A HN 0.443 nan 8.150 nan 0.000 0.449 55 D N -1.485 118.886 120.400 -0.049 0.000 2.360 55 D HA 0.063 4.703 4.640 0.001 0.000 0.210 55 D C 1.653 177.909 176.300 -0.073 0.000 1.047 55 D CA 0.275 54.255 54.000 -0.034 0.000 0.854 55 D CB -0.023 40.786 40.800 0.015 0.000 0.936 55 D HN 0.550 nan 8.370 nan 0.000 0.514 56 M N 0.533 120.038 119.600 -0.158 0.000 2.067 56 M HA -0.286 4.195 4.480 0.001 0.000 0.260 56 M C 2.159 178.221 176.300 -0.396 0.000 1.069 56 M CA 1.665 56.714 55.300 -0.418 0.000 1.117 56 M CB 0.138 32.407 32.600 -0.551 0.000 1.334 56 M HN -0.179 nan 8.290 nan 0.000 0.407 57 Q N 0.306 119.953 119.800 -0.255 0.000 2.045 57 Q HA -0.137 4.203 4.340 0.001 0.000 0.206 57 Q C 1.835 177.757 176.000 -0.130 0.000 0.991 57 Q CA 2.720 58.410 55.803 -0.187 0.000 0.851 57 Q CB -1.218 27.442 28.738 -0.130 0.000 0.911 57 Q HN 0.635 nan 8.270 nan 0.000 0.418 58 G N -0.474 108.271 108.800 -0.092 0.000 2.422 58 G HA2 -0.190 3.771 3.960 0.001 0.000 0.218 58 G HA3 -0.190 3.771 3.960 0.001 0.000 0.218 58 G C 1.480 176.363 174.900 -0.029 0.000 1.146 58 G CA 0.996 46.066 45.100 -0.050 0.000 0.769 58 G HN 0.310 nan 8.290 nan 0.000 0.547 59 V N 0.423 120.325 119.914 -0.020 0.000 2.295 59 V HA -0.166 3.955 4.120 0.001 0.000 0.246 59 V C 3.014 179.147 176.094 0.065 0.000 1.049 59 V CA 1.469 63.805 62.300 0.060 0.000 1.024 59 V CB -0.380 31.564 31.823 0.202 0.000 0.648 59 V HN 0.245 nan 8.190 nan 0.000 0.447 60 V N -0.033 119.873 119.914 -0.015 0.000 2.295 60 V HA -0.285 3.836 4.120 0.001 0.000 0.246 60 V C 2.576 178.662 176.094 -0.013 0.000 1.049 60 V CA 2.726 65.021 62.300 -0.009 0.000 1.024 60 V CB -0.985 30.762 31.823 -0.127 0.000 0.648 60 V HN 0.633 nan 8.190 nan 0.000 0.447 61 T N -0.281 114.252 114.554 -0.035 0.000 2.674 61 T HA -0.190 4.160 4.350 0.001 0.000 0.265 61 T C 1.637 176.334 174.700 -0.005 0.000 1.039 61 T CA 1.750 63.834 62.100 -0.027 0.000 1.150 61 T CB -0.421 68.426 68.868 -0.035 0.000 0.864 61 T HN 0.463 nan 8.240 nan 0.000 0.427 62 D N 0.782 121.184 120.400 0.002 0.000 2.219 62 D HA 0.014 4.655 4.640 0.001 0.000 0.205 62 D C 2.287 178.604 176.300 0.029 0.000 0.970 62 D CA 0.914 54.920 54.000 0.011 0.000 0.851 62 D CB -0.721 40.084 40.800 0.008 0.000 0.943 62 D HN 0.485 nan 8.370 nan 0.000 0.488 63 G N 0.826 109.655 108.800 0.050 0.000 2.404 63 G HA2 -0.250 3.710 3.960 0.001 0.000 0.215 63 G HA3 -0.250 3.710 3.960 0.001 0.000 0.215 63 G C 1.564 176.552 174.900 0.146 0.000 1.174 63 G CA 0.605 45.759 45.100 0.090 0.000 0.780 63 G HN 0.192 nan 8.290 nan 0.000 0.537 64 M N 0.939 120.591 119.600 0.087 0.000 2.073 64 M HA -0.080 4.401 4.480 0.001 0.000 0.258 64 M C 2.761 179.135 176.300 0.124 0.000 1.070 64 M CA 1.990 57.332 55.300 0.069 0.000 1.103 64 M CB -0.149 32.426 32.600 -0.042 0.000 1.321 64 M HN 0.278 nan 8.290 nan 0.000 0.405 65 A N -0.869 121.983 122.820 0.053 0.000 2.125 65 A HA -0.113 4.208 4.320 0.001 0.000 0.219 65 A C 2.009 179.603 177.584 0.016 0.000 1.156 65 A CA 1.956 54.011 52.037 0.030 0.000 0.671 65 A CB -0.683 18.322 19.000 0.009 0.000 0.794 65 A HN 0.634 nan 8.150 nan 0.000 0.459 66 S N -1.183 114.526 115.700 0.016 0.000 2.461 66 S HA 0.382 4.853 4.470 0.001 0.000 0.228 66 S C 1.166 175.690 174.600 -0.126 0.000 1.005 66 S CA 0.719 58.895 58.200 -0.039 0.000 0.942 66 S CB -0.401 62.779 63.200 -0.033 0.000 0.776 66 S HN 1.701 nan 8.310 nan 0.000 0.514 67 G N 0.919 109.596 108.800 -0.205 0.000 2.756 67 G HA2 -0.153 3.808 3.960 0.001 0.000 0.678 67 G HA3 -0.153 3.808 3.960 0.001 0.000 0.678 67 G C 0.111 174.423 174.900 -0.981 0.000 1.349 67 G CA -0.241 44.578 45.100 -0.469 0.000 0.847 67 G HN 0.288 nan 8.290 nan 0.000 0.548 68 L N -0.018 120.647 121.223 -0.931 0.000 2.083 68 L HA 0.086 4.427 4.340 0.001 0.000 0.209 68 L C 2.257 178.919 176.870 -0.347 0.000 1.083 68 L CA 3.122 57.533 54.840 -0.715 0.000 0.752 68 L CB -0.693 41.218 42.059 -0.247 0.000 0.899 68 L HN 0.660 nan 8.230 nan 0.000 0.433 69 D N -0.570 119.688 120.400 -0.237 0.000 2.265 69 D HA -0.142 4.499 4.640 0.001 0.000 0.208 69 D C 1.266 177.499 176.300 -0.112 0.000 0.977 69 D CA 0.946 54.870 54.000 -0.128 0.000 0.871 69 D CB 0.013 40.758 40.800 -0.092 0.000 0.925 69 D HN 0.236 nan 8.370 nan 0.000 0.485 70 K N 0.556 120.859 120.400 -0.161 0.000 2.399 70 K HA 0.064 4.385 4.320 0.001 0.000 0.204 70 K C -0.355 176.195 176.600 -0.083 0.000 1.023 70 K CA -0.030 56.197 56.287 -0.100 0.000 1.127 70 K CB 0.601 33.044 32.500 -0.095 0.000 0.856 70 K HN -0.056 nan 8.250 nan 0.000 0.514 71 D N 0.571 120.907 120.400 -0.107 0.000 2.837 71 D HA -0.215 4.426 4.640 0.001 0.000 0.230 71 D C -0.747 175.604 176.300 0.085 0.000 1.152 71 D CA 0.625 54.630 54.000 0.009 0.000 0.736 71 D CB -1.723 39.139 40.800 0.105 0.000 1.084 71 D HN 0.299 nan 8.370 nan 0.000 0.429 72 Y N -2.590 117.710 120.300 -0.000 0.000 3.305 72 Y HA -0.266 4.285 4.550 0.002 0.000 0.212 72 Y C 0.460 176.349 175.900 -0.018 0.000 1.248 72 Y CA 0.613 58.694 58.100 -0.032 0.000 1.359 72 Y CB -1.479 36.945 38.460 -0.060 0.000 1.407 72 Y HN 0.364 nan 8.280 nan 0.000 0.572 73 L N 0.076 121.327 121.223 0.047 0.000 2.455 73 L HA 0.358 4.699 4.340 0.001 0.000 0.264 73 L C 0.030 176.882 176.870 -0.030 0.000 0.968 73 L CA -1.110 53.726 54.840 -0.007 0.000 0.827 73 L CB 2.129 44.120 42.059 -0.113 0.000 1.317 73 L HN 0.070 nan 8.230 nan 0.000 0.407 74 K N 4.050 124.438 120.400 -0.021 0.000 2.412 74 K HA 0.272 4.592 4.320 0.001 0.000 0.281 74 K C -2.342 174.240 176.600 -0.030 0.000 1.027 74 K CA -1.186 55.090 56.287 -0.018 0.000 0.989 74 K CB 0.848 33.345 32.500 -0.005 0.000 0.935 74 K HN 0.154 nan 8.250 nan 0.000 0.475 75 P HA -0.052 nan 4.420 nan 0.000 0.264 75 P C -1.122 176.179 177.300 0.002 0.000 1.193 75 P CA 0.419 63.515 63.100 -0.008 0.000 0.763 75 P CB 0.369 32.069 31.700 -0.000 0.000 0.810 76 D N 0.159 120.568 120.400 0.016 0.000 2.701 76 D HA -0.194 4.446 4.640 0.001 0.000 0.235 76 D C -0.111 176.201 176.300 0.020 0.000 1.155 76 D CA 0.972 54.990 54.000 0.030 0.000 0.649 76 D CB -0.611 40.207 40.800 0.031 0.000 1.050 76 D HN 0.484 nan 8.370 nan 0.000 0.425 77 D N 0.271 120.674 120.400 0.004 0.000 2.401 77 D HA 0.040 4.680 4.640 0.001 0.000 0.254 77 D C 1.217 177.530 176.300 0.022 0.000 1.192 77 D CA 0.263 54.267 54.000 0.007 0.000 0.885 77 D CB 0.845 41.640 40.800 -0.008 0.000 1.147 77 D HN 0.144 nan 8.370 nan 0.000 0.478 78 S N 3.928 119.643 115.700 0.026 0.000 2.481 78 S HA -0.069 4.401 4.470 0.001 0.000 0.231 78 S C 1.597 176.219 174.600 0.037 0.000 0.996 78 S CA 0.250 58.469 58.200 0.032 0.000 0.942 78 S CB 0.107 63.324 63.200 0.028 0.000 0.768 78 S HN 0.509 nan 8.310 nan 0.000 0.520 79 R N 0.873 121.395 120.500 0.037 0.000 2.235 79 R HA 0.145 4.486 4.340 0.001 0.000 0.213 79 R C -0.201 176.133 176.300 0.057 0.000 1.059 79 R CA 0.312 56.441 56.100 0.048 0.000 0.997 79 R CB -0.210 30.119 30.300 0.048 0.000 0.884 79 R HN 0.257 nan 8.270 nan 0.000 0.462 80 V N 2.031 121.973 119.914 0.046 0.000 2.389 80 V HA 0.058 4.179 4.120 0.001 0.000 0.264 80 V C 1.433 177.545 176.094 0.030 0.000 1.049 80 V CA 0.016 62.337 62.300 0.035 0.000 0.932 80 V CB 1.100 32.932 31.823 0.016 0.000 1.011 80 V HN 0.187 nan 8.190 nan 0.000 0.475 81 I N 3.614 124.167 120.570 -0.029 0.000 2.252 81 I HA 0.082 4.253 4.170 0.001 0.000 0.245 81 I C 1.114 177.177 176.117 -0.091 0.000 1.102 81 I CA 1.424 62.671 61.300 -0.088 0.000 1.385 81 I CB 0.081 37.956 38.000 -0.208 0.000 1.064 81 I HN 0.728 nan 8.210 nan 0.000 0.414 82 A N -0.351 122.419 122.820 -0.085 0.000 2.599 82 A HA 0.674 4.994 4.320 0.001 0.000 0.294 82 A C -1.360 176.316 177.584 0.153 0.000 1.055 82 A CA -0.509 51.545 52.037 0.029 0.000 0.683 82 A CB 0.900 19.880 19.000 -0.034 0.000 1.278 82 A HN 0.478 nan 8.150 nan 0.000 0.412 83 H N -1.671 117.486 119.070 0.145 0.000 3.037 83 H HA 0.765 5.321 4.556 0.001 0.000 0.336 83 H C -0.123 175.338 175.328 0.222 0.000 1.323 83 H CA -0.221 55.933 56.048 0.176 0.000 1.159 83 H CB 0.801 30.596 29.762 0.056 0.000 1.882 83 H HN 0.963 nan 8.280 nan 0.000 0.535 84 T N -1.025 113.701 114.554 0.286 0.000 2.867 84 T HA 0.486 4.837 4.350 0.001 0.000 0.286 84 T C 0.145 174.994 174.700 0.248 0.000 1.022 84 T CA -0.839 61.372 62.100 0.186 0.000 0.933 84 T CB 0.814 69.822 68.868 0.233 0.000 1.280 84 T HN 0.821 nan 8.240 nan 0.000 0.566 85 K N -0.457 120.060 120.400 0.196 0.000 2.240 85 K HA 0.680 5.001 4.320 0.001 0.000 0.237 85 K C -0.700 176.038 176.600 0.229 0.000 1.027 85 K CA -1.097 55.318 56.287 0.213 0.000 0.937 85 K CB 0.180 32.767 32.500 0.144 0.000 1.171 85 K HN 0.396 nan 8.250 nan 0.000 0.479 86 L N 1.898 123.252 121.223 0.218 0.000 2.305 86 L HA 0.392 4.732 4.340 0.001 0.000 0.281 86 L C -0.692 176.301 176.870 0.204 0.000 1.085 86 L CA -0.177 54.812 54.840 0.247 0.000 0.813 86 L CB 0.368 42.590 42.059 0.272 0.000 1.157 86 L HN 0.690 nan 8.230 nan 0.000 0.436 87 I N 1.732 122.433 120.570 0.220 0.000 2.569 87 I HA 0.833 5.003 4.170 0.001 0.000 0.296 87 I C 0.360 176.588 176.117 0.184 0.000 1.028 87 I CA -0.703 60.707 61.300 0.183 0.000 1.082 87 I CB 1.774 39.891 38.000 0.194 0.000 1.264 87 I HN 0.611 nan 8.210 nan 0.000 0.429 88 G N 2.772 111.614 108.800 0.070 0.000 2.543 88 G HA2 0.472 4.433 3.960 0.001 0.000 0.290 88 G HA3 0.472 4.433 3.960 0.001 0.000 0.290 88 G C -0.203 174.518 174.900 -0.297 0.000 1.310 88 G CA -0.552 44.497 45.100 -0.085 0.000 1.025 88 G HN 0.905 nan 8.290 nan 0.000 0.502 89 S N -1.492 113.831 115.700 -0.628 0.000 2.573 89 S HA 0.407 4.878 4.470 0.001 0.000 0.277 89 S C 1.451 175.945 174.600 -0.177 0.000 1.346 89 S CA 0.494 58.354 58.200 -0.567 0.000 1.034 89 S CB 0.985 63.910 63.200 -0.458 0.000 0.879 89 S HN 2.341 nan 8.310 nan 0.000 0.528 90 G N 0.747 109.507 108.800 -0.067 0.000 2.189 90 G HA2 -0.254 3.707 3.960 0.001 0.000 0.267 90 G HA3 -0.254 3.707 3.960 0.001 0.000 0.267 90 G C -0.181 174.723 174.900 0.007 0.000 0.975 90 G CA 0.603 45.695 45.100 -0.014 0.000 0.644 90 G HN 0.826 nan 8.290 nan 0.000 0.537 91 E N -0.044 120.170 120.200 0.023 0.000 2.232 91 E HA 0.667 5.017 4.350 0.001 0.000 0.265 91 E C 0.332 176.977 176.600 0.075 0.000 1.001 91 E CA -0.574 55.852 56.400 0.044 0.000 0.870 91 E CB 1.011 30.741 29.700 0.050 0.000 1.175 91 E HN 0.557 nan 8.360 nan 0.000 0.407 92 K N 0.340 120.777 120.400 0.061 0.000 2.495 92 K HA 0.682 5.003 4.320 0.001 0.000 0.268 92 K C -1.436 175.194 176.600 0.051 0.000 1.008 92 K CA -0.918 55.407 56.287 0.062 0.000 0.882 92 K CB 2.113 34.634 32.500 0.035 0.000 1.443 92 K HN 0.314 nan 8.250 nan 0.000 0.447 93 D N -0.731 119.693 120.400 0.041 0.000 2.622 93 D HA 0.459 5.100 4.640 0.001 0.000 0.255 93 D C -1.811 174.481 176.300 -0.014 0.000 1.246 93 D CA -0.233 53.784 54.000 0.027 0.000 0.795 93 D CB 2.687 43.526 40.800 0.065 0.000 1.369 93 D HN 0.536 nan 8.370 nan 0.000 0.425 94 S N 0.456 116.137 115.700 -0.031 0.000 2.546 94 S HA 0.767 5.237 4.470 0.001 0.000 0.274 94 S C -1.929 172.634 174.600 -0.061 0.000 1.121 94 S CA -0.581 57.573 58.200 -0.077 0.000 0.887 94 S CB 1.365 64.513 63.200 -0.088 0.000 1.094 94 S HN 0.473 nan 8.310 nan 0.000 0.474 95 V N 3.485 123.351 119.914 -0.081 0.000 2.808 95 V HA 0.785 4.906 4.120 0.001 0.000 0.308 95 V C -1.083 174.995 176.094 -0.027 0.000 1.099 95 V CA -0.077 62.213 62.300 -0.016 0.000 0.920 95 V CB 2.175 34.041 31.823 0.071 0.000 1.014 95 V HN 0.963 nan 8.190 nan 0.000 0.425 96 T N 7.807 122.357 114.554 -0.007 0.000 2.807 96 T HA 0.751 5.101 4.350 0.001 0.000 0.279 96 T C -0.821 173.921 174.700 0.069 0.000 0.993 96 T CA -0.106 61.953 62.100 -0.069 0.000 0.970 96 T CB 0.954 69.760 68.868 -0.104 0.000 0.950 96 T HN 0.720 nan 8.240 nan 0.000 0.441 97 F N -0.296 119.674 119.950 0.033 0.000 2.620 97 F HA 0.708 5.236 4.527 0.001 0.000 0.320 97 F C -0.420 175.408 175.800 0.047 0.000 1.069 97 F CA -1.505 56.522 58.000 0.045 0.000 0.953 97 F CB 0.921 39.965 39.000 0.072 0.000 1.322 97 F HN 0.240 nan 8.300 nan 0.000 0.479 98 D N 1.307 121.852 120.400 0.242 0.000 2.343 98 D HA 0.152 4.792 4.640 0.001 0.000 0.255 98 D C 1.012 177.430 176.300 0.197 0.000 1.187 98 D CA 0.112 54.194 54.000 0.137 0.000 0.875 98 D CB 1.979 42.844 40.800 0.109 0.000 1.136 98 D HN 0.487 nan 8.370 nan 0.000 0.469 99 V N 3.238 123.210 119.914 0.097 0.000 2.759 99 V HA -0.180 3.941 4.120 0.001 0.000 0.256 99 V C 2.122 178.266 176.094 0.083 0.000 1.080 99 V CA 1.347 63.709 62.300 0.102 0.000 1.101 99 V CB -0.246 31.596 31.823 0.032 0.000 0.698 99 V HN 0.513 nan 8.190 nan 0.000 0.477 100 S N -0.422 115.321 115.700 0.072 0.000 2.507 100 S HA -0.093 4.377 4.470 0.001 0.000 0.235 100 S C 1.700 176.339 174.600 0.064 0.000 0.988 100 S CA 0.690 58.925 58.200 0.059 0.000 0.944 100 S CB -0.205 63.024 63.200 0.049 0.000 0.762 100 S HN 0.618 nan 8.310 nan 0.000 0.526 101 K N 0.644 121.091 120.400 0.077 0.000 2.459 101 K HA 0.182 4.503 4.320 0.001 0.000 0.193 101 K C -0.074 176.541 176.600 0.025 0.000 1.030 101 K CA 0.297 56.618 56.287 0.057 0.000 1.026 101 K CB -0.023 32.513 32.500 0.060 0.000 0.809 101 K HN 0.354 nan 8.250 nan 0.000 0.504 102 L N 2.358 123.585 121.223 0.006 0.000 2.309 102 L HA 0.271 4.612 4.340 0.001 0.000 0.282 102 L C -0.038 176.899 176.870 0.112 0.000 1.036 102 L CA -0.786 54.026 54.840 -0.047 0.000 0.806 102 L CB 1.206 43.163 42.059 -0.170 0.000 1.220 102 L HN -0.002 nan 8.230 nan 0.000 0.429 103 K N 1.605 122.155 120.400 0.252 0.000 2.208 103 K HA 0.466 4.786 4.320 0.001 0.000 0.247 103 K C -0.654 176.055 176.600 0.182 0.000 0.953 103 K CA -0.878 55.513 56.287 0.174 0.000 0.837 103 K CB 2.070 34.651 32.500 0.136 0.000 1.131 103 K HN 0.623 nan 8.250 nan 0.000 0.431 104 E N 0.391 120.656 120.200 0.110 0.000 2.383 104 E HA 0.288 4.639 4.350 0.001 0.000 0.264 104 E C 0.448 177.085 176.600 0.061 0.000 1.050 104 E CA -0.196 56.257 56.400 0.088 0.000 0.896 104 E CB 0.541 30.275 29.700 0.058 0.000 0.982 104 E HN 0.875 nan 8.360 nan 0.000 0.424 105 G N 1.398 110.223 108.800 0.041 0.000 2.157 105 G HA2 -0.336 3.624 3.960 0.001 0.000 0.248 105 G HA3 -0.336 3.624 3.960 0.001 0.000 0.248 105 G C -0.066 174.810 174.900 -0.039 0.000 0.979 105 G CA 0.367 45.470 45.100 0.005 0.000 0.650 105 G HN 0.698 nan 8.290 nan 0.000 0.529 106 E N 0.162 120.317 120.200 -0.074 0.000 2.222 106 E HA 0.527 4.877 4.350 0.001 0.000 0.267 106 E C 0.000 176.335 176.600 -0.442 0.000 0.884 106 E CA -0.704 55.533 56.400 -0.272 0.000 0.764 106 E CB 0.827 30.314 29.700 -0.354 0.000 1.169 106 E HN 0.326 nan 8.360 nan 0.000 0.413 107 Q N 2.915 122.474 119.800 -0.402 0.000 2.314 107 Q HA 0.211 4.551 4.340 0.001 0.000 0.257 107 Q C -1.198 174.529 176.000 -0.455 0.000 0.975 107 Q CA -0.101 55.522 55.803 -0.299 0.000 0.933 107 Q CB 0.762 29.406 28.738 -0.157 0.000 1.195 107 Q HN 0.424 nan 8.270 nan 0.000 0.426 108 Y N 1.352 121.662 120.300 0.017 0.000 2.487 108 Y HA 0.521 5.071 4.550 0.001 0.000 0.337 108 Y C 0.173 176.095 175.900 0.036 0.000 1.076 108 Y CA -0.911 57.203 58.100 0.024 0.000 1.115 108 Y CB 1.351 39.827 38.460 0.027 0.000 1.235 108 Y HN 0.402 nan 8.280 nan 0.000 0.468 109 M N 3.570 123.299 119.600 0.214 0.000 2.393 109 M HA 0.361 4.841 4.480 0.001 0.000 0.299 109 M C -1.220 175.197 176.300 0.195 0.000 1.103 109 M CA -0.978 54.401 55.300 0.132 0.000 0.910 109 M CB 1.716 34.362 32.600 0.077 0.000 1.659 109 M HN 0.635 nan 8.290 nan 0.000 0.445 110 F N 1.743 121.713 119.950 0.033 0.000 2.470 110 F HA 0.982 5.510 4.527 0.000 0.000 0.329 110 F C -0.887 174.896 175.800 -0.029 0.000 1.072 110 F CA -1.079 56.708 58.000 -0.356 0.000 0.989 110 F CB 1.084 39.723 39.000 -0.602 0.000 1.193 110 F HN 0.521 nan 8.300 nan 0.000 0.481 111 F N -0.242 119.694 119.950 -0.023 0.000 2.858 111 F HA 0.549 5.076 4.527 0.000 0.000 0.319 111 F C -1.612 174.359 175.800 0.285 0.000 1.166 111 F CA -2.003 56.095 58.000 0.164 0.000 0.899 111 F CB 0.408 39.417 39.000 0.015 0.000 1.332 111 F HN 0.855 nan 8.300 nan 0.000 0.461 112 C N 1.516 121.097 119.300 0.467 0.000 2.329 112 C HA 0.652 5.112 4.460 0.001 0.000 0.329 112 C C 1.326 176.536 174.990 0.366 0.000 1.275 112 C CA 0.582 59.818 59.018 0.363 0.000 1.726 112 C CB 0.595 28.500 27.740 0.275 0.000 2.291 112 C HN 1.053 nan 8.230 nan 0.000 0.514 113 T N 2.036 116.768 114.554 0.297 0.000 3.144 113 T HA 0.164 4.514 4.350 0.001 0.000 0.249 113 T C 0.181 174.887 174.700 0.010 0.000 1.089 113 T CA -0.185 62.045 62.100 0.216 0.000 0.989 113 T CB -0.412 68.592 68.868 0.226 0.000 0.992 113 T HN 0.623 nan 8.240 nan 0.000 0.540 114 F N 3.693 123.534 119.950 -0.182 0.000 2.543 114 F HA 0.342 4.870 4.527 0.001 0.000 0.375 114 F C -2.320 173.071 175.800 -0.681 0.000 1.075 114 F CA -2.607 55.024 58.000 -0.615 0.000 1.225 114 F CB 0.395 39.008 39.000 -0.645 0.000 1.099 114 F HN -0.033 nan 8.300 nan 0.000 0.561 115 P HA 0.058 nan 4.420 nan 0.000 0.255 115 P C 0.493 177.686 177.300 -0.179 0.000 1.161 115 P CA 1.962 64.743 63.100 -0.533 0.000 0.768 115 P CB 0.099 31.427 31.700 -0.619 0.000 0.746 116 G N 2.466 111.236 108.800 -0.049 0.000 2.299 116 G HA2 -0.343 3.617 3.960 0.001 0.000 0.237 116 G HA3 -0.343 3.617 3.960 0.001 0.000 0.237 116 G C 1.171 176.184 174.900 0.190 0.000 1.027 116 G CA 0.303 45.447 45.100 0.074 0.000 0.619 116 G HN 0.637 nan 8.290 nan 0.000 0.513 117 H N 1.307 120.417 119.070 0.068 0.000 2.387 117 H HA -0.070 4.487 4.556 0.001 0.000 0.299 117 H C 3.006 178.342 175.328 0.013 0.000 1.090 117 H CA 1.599 57.680 56.048 0.054 0.000 1.332 117 H CB 0.048 29.876 29.762 0.111 0.000 1.386 117 H HN 0.658 nan 8.280 nan 0.000 0.516 118 S N 0.974 116.770 115.700 0.159 0.000 2.440 118 S HA -0.172 4.299 4.470 0.001 0.000 0.240 118 S C 2.314 176.930 174.600 0.027 0.000 1.014 118 S CA 0.701 58.959 58.200 0.096 0.000 0.980 118 S CB -0.295 62.927 63.200 0.038 0.000 0.775 118 S HN 0.464 nan 8.310 nan 0.000 0.499 119 A N 1.627 124.458 122.820 0.018 0.000 1.978 119 A HA 0.136 4.457 4.320 0.001 0.000 0.220 119 A C 2.207 179.783 177.584 -0.013 0.000 1.170 119 A CA 1.532 53.565 52.037 -0.007 0.000 0.636 119 A CB -0.493 18.505 19.000 -0.003 0.000 0.810 119 A HN 0.613 nan 8.150 nan 0.000 0.448 120 L N -2.475 118.737 121.223 -0.018 0.000 2.685 120 L HA 0.281 4.622 4.340 0.001 0.000 0.235 120 L C 0.708 177.557 176.870 -0.036 0.000 1.070 120 L CA -0.069 54.750 54.840 -0.034 0.000 0.888 120 L CB -0.083 41.940 42.059 -0.061 0.000 1.203 120 L HN 0.213 nan 8.230 nan 0.000 0.499 121 M N 3.019 122.580 119.600 -0.065 0.000 2.923 121 M HA 0.233 4.713 4.480 0.001 0.000 0.311 121 M C -0.570 175.840 176.300 0.184 0.000 1.376 121 M CA 0.395 55.624 55.300 -0.117 0.000 1.468 121 M CB -0.145 32.164 32.600 -0.485 0.000 1.151 121 M HN 0.135 nan 8.290 nan 0.000 0.517 122 K N 0.456 120.975 120.400 0.200 0.000 2.607 122 K HA 0.914 5.235 4.320 0.001 0.000 0.287 122 K C -1.008 175.381 176.600 -0.351 0.000 0.996 122 K CA -1.106 55.180 56.287 -0.002 0.000 0.876 122 K CB 1.867 34.356 32.500 -0.018 0.000 1.496 122 K HN 0.408 nan 8.250 nan 0.000 0.415 123 G N 0.094 108.329 108.800 -0.942 0.000 2.548 123 G HA2 0.487 4.448 3.960 0.001 0.000 0.301 123 G HA3 0.487 4.448 3.960 0.001 0.000 0.301 123 G C -1.398 173.111 174.900 -0.650 0.000 1.349 123 G CA -0.547 44.023 45.100 -0.884 0.000 0.792 123 G HN 0.799 nan 8.290 nan 0.000 0.481 124 T N -1.390 113.072 114.554 -0.154 0.000 2.845 124 T HA 0.663 5.013 4.350 0.001 0.000 0.288 124 T C -0.299 174.576 174.700 0.292 0.000 0.980 124 T CA -0.493 61.643 62.100 0.059 0.000 1.071 124 T CB 1.747 70.651 68.868 0.061 0.000 0.941 124 T HN 0.730 nan 8.240 nan 0.000 0.487 125 L N 2.202 123.611 121.223 0.310 0.000 2.329 125 L HA 0.740 5.081 4.340 0.001 0.000 0.279 125 L C -0.412 176.596 176.870 0.231 0.000 1.014 125 L CA -0.155 54.869 54.840 0.306 0.000 0.814 125 L CB 2.177 44.421 42.059 0.308 0.000 1.257 125 L HN 0.874 nan 8.230 nan 0.000 0.424 126 T N 5.081 119.722 114.554 0.146 0.000 2.921 126 T HA 0.422 4.772 4.350 0.001 0.000 0.297 126 T C -0.825 173.920 174.700 0.074 0.000 1.013 126 T CA -0.450 61.732 62.100 0.136 0.000 0.990 126 T CB 1.200 70.132 68.868 0.106 0.000 1.023 126 T HN 0.436 nan 8.240 nan 0.000 0.447 127 L N 4.668 125.948 121.223 0.095 0.000 2.361 127 L HA 0.503 4.843 4.340 0.001 0.000 0.278 127 L C 0.252 177.147 176.870 0.043 0.000 1.113 127 L CA 0.275 55.145 54.840 0.049 0.000 0.849 127 L CB 0.468 42.571 42.059 0.073 0.000 1.155 127 L HN 0.576 nan 8.230 nan 0.000 0.452 128 K N 0.000 120.415 120.400 0.024 0.000 2.780 128 K HA 0.000 4.320 4.320 0.001 0.000 0.191 128 K CA 0.000 56.303 56.287 0.026 0.000 0.838 128 K CB 0.000 32.517 32.500 0.028 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543