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 2hxa_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCSPHQGAGM KGTLTLK 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 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 E N -1.326 118.877 120.200 0.006 0.000 2.314 2 E HA 0.537 4.889 4.350 0.002 0.000 0.272 2 E C -0.960 175.651 176.600 0.019 0.000 0.884 2 E CA -0.136 56.256 56.400 -0.013 0.000 0.753 2 E CB 1.859 31.547 29.700 -0.020 0.000 1.213 2 E HN 1.156 nan 8.360 nan 0.000 0.432 3 c N 2.105 120.662 118.600 -0.072 0.000 2.913 3 c HA 0.583 5.154 4.570 0.002 0.000 0.246 3 c C 0.164 173.873 174.090 -0.636 0.000 1.857 3 c CA -0.305 55.973 56.329 -0.086 0.000 1.690 3 c CB -1.586 40.895 42.510 -0.049 0.000 3.235 3 c HN 0.665 nan 8.230 nan 0.000 0.475 4 S N -0.715 114.562 115.700 -0.704 0.000 2.550 4 S HA 0.819 5.290 4.470 0.002 0.000 0.270 4 S C -1.481 172.747 174.600 -0.620 0.000 1.145 4 S CA -0.576 57.076 58.200 -0.913 0.000 0.852 4 S CB 1.917 64.809 63.200 -0.512 0.000 1.119 4 S HN 0.204 nan 8.310 nan 0.000 0.465 5 V N 1.133 120.692 119.914 -0.592 0.000 2.841 5 V HA 0.568 4.689 4.120 0.002 0.000 0.310 5 V C -1.868 174.046 176.094 -0.300 0.000 1.090 5 V CA -0.641 61.480 62.300 -0.298 0.000 0.930 5 V CB 2.125 33.880 31.823 -0.113 0.000 1.014 5 V HN 1.070 nan 8.190 nan 0.000 0.425 6 D N 5.369 125.647 120.400 -0.204 0.000 2.193 6 D HA 0.521 5.163 4.640 0.002 0.000 0.244 6 D C -0.559 175.648 176.300 -0.154 0.000 1.064 6 D CA 0.168 54.065 54.000 -0.172 0.000 0.845 6 D CB 2.605 43.339 40.800 -0.109 0.000 1.148 6 D HN 0.566 nan 8.370 nan 0.000 0.464 7 I N 0.709 121.184 120.570 -0.159 0.000 2.686 7 I HA 0.206 4.377 4.170 0.002 0.000 0.295 7 I C -1.306 174.817 176.117 0.009 0.000 1.114 7 I CA -0.550 60.678 61.300 -0.119 0.000 1.038 7 I CB 2.031 39.851 38.000 -0.300 0.000 1.238 7 I HN 0.127 nan 8.210 nan 0.000 0.420 8 Q N 4.365 124.224 119.800 0.098 0.000 2.345 8 Q HA 0.667 5.008 4.340 0.002 0.000 0.268 8 Q C -0.695 175.444 176.000 0.232 0.000 1.054 8 Q CA -0.940 54.949 55.803 0.144 0.000 0.835 8 Q CB 2.352 31.148 28.738 0.097 0.000 1.339 8 Q HN 0.805 nan 8.270 nan 0.000 0.447 9 G N 1.698 110.555 108.800 0.096 0.000 2.626 9 G HA2 0.435 4.396 3.960 0.002 0.000 0.304 9 G HA3 0.435 4.396 3.960 0.002 0.000 0.304 9 G C -0.870 173.859 174.900 -0.285 0.000 1.385 9 G CA -0.516 44.426 45.100 -0.264 0.000 0.957 9 G HN 0.632 nan 8.290 nan 0.000 0.504 10 N N 0.646 119.231 118.700 -0.192 0.000 0.000 10 N HA 0.290 5.032 4.740 0.002 0.000 0.000 10 N C 0.232 175.817 175.510 0.125 0.000 0.000 10 N CA -0.942 52.107 53.050 -0.001 0.000 0.000 10 N CB 0.971 39.478 38.487 0.033 0.000 0.000 10 N HN 0.152 nan 8.380 nan 0.000 0.000 11 D N -0.989 119.518 120.400 0.178 0.000 2.310 11 D HA -0.085 4.556 4.640 0.002 0.000 0.212 11 D C 0.456 176.788 176.300 0.054 0.000 0.965 11 D CA 1.192 55.285 54.000 0.155 0.000 0.879 11 D CB -0.084 40.788 40.800 0.120 0.000 0.921 11 D HN 0.532 nan 8.370 nan 0.000 0.510 12 Q N -0.404 119.407 119.800 0.018 0.000 2.247 12 Q HA 0.274 4.615 4.340 0.002 0.000 0.205 12 Q C 0.469 176.420 176.000 -0.081 0.000 0.896 12 Q CA -0.213 55.574 55.803 -0.026 0.000 0.950 12 Q CB -0.021 28.708 28.738 -0.015 0.000 1.054 12 Q HN 0.125 nan 8.270 nan 0.000 0.482 13 M N 0.293 119.824 119.600 -0.115 0.000 2.297 13 M HA -0.318 4.163 4.480 0.002 0.000 0.200 13 M C -1.405 174.734 176.300 -0.268 0.000 0.414 13 M CA 0.668 55.822 55.300 -0.243 0.000 0.449 13 M CB -0.649 31.776 32.600 -0.292 0.000 1.436 13 M HN 0.244 nan 8.290 nan 0.000 0.912 14 Q N 0.021 119.657 119.800 -0.272 0.000 2.356 14 Q HA 0.596 4.937 4.340 0.002 0.000 0.270 14 Q C -1.018 174.858 176.000 -0.206 0.000 1.058 14 Q CA -0.751 54.940 55.803 -0.188 0.000 0.802 14 Q CB 1.652 30.355 28.738 -0.059 0.000 1.303 14 Q HN 0.270 nan 8.270 nan 0.000 0.444 15 F N 1.964 121.893 119.950 -0.035 0.000 2.375 15 F HA 0.118 4.648 4.527 0.005 0.000 0.333 15 F C 1.428 177.260 175.800 0.054 0.000 1.104 15 F CA -0.865 57.156 58.000 0.035 0.000 1.149 15 F CB 0.684 39.800 39.000 0.193 0.000 1.190 15 F HN 0.579 nan 8.300 nan 0.000 0.533 16 N N -0.373 118.497 118.700 0.284 0.000 2.370 16 N HA -0.011 4.730 4.740 0.002 0.000 0.198 16 N C -0.057 175.541 175.510 0.147 0.000 1.156 16 N CA 0.246 53.392 53.050 0.160 0.000 0.839 16 N CB 0.171 38.719 38.487 0.102 0.000 0.989 16 N HN 0.509 nan 8.380 nan 0.000 0.468 17 T N -0.231 114.448 114.554 0.207 0.000 2.853 17 T HA 0.345 4.696 4.350 0.002 0.000 0.311 17 T C -0.856 174.057 174.700 0.355 0.000 1.307 17 T CA -0.682 61.541 62.100 0.204 0.000 1.019 17 T CB 0.967 69.906 68.868 0.117 0.000 1.264 17 T HN 0.258 nan 8.240 nan 0.000 0.497 18 N N 1.039 119.924 118.700 0.308 0.000 2.170 18 N HA 0.459 5.200 4.740 0.002 0.000 0.222 18 N C -0.519 175.182 175.510 0.318 0.000 1.218 18 N CA -0.092 53.141 53.050 0.305 0.000 0.889 18 N CB 1.058 39.632 38.487 0.146 0.000 1.083 18 N HN 0.672 nan 8.380 nan 0.000 0.520 19 A N 0.591 123.627 122.820 0.360 0.000 2.466 19 A HA 0.629 4.950 4.320 0.002 0.000 0.284 19 A C -1.349 176.377 177.584 0.236 0.000 1.049 19 A CA -0.607 51.608 52.037 0.296 0.000 0.760 19 A CB 0.642 19.740 19.000 0.162 0.000 1.274 19 A HN 0.186 nan 8.150 nan 0.000 0.412 20 I N 1.797 122.518 120.570 0.253 0.000 2.441 20 I HA 0.492 4.663 4.170 0.002 0.000 0.295 20 I C -0.097 176.061 176.117 0.068 0.000 0.994 20 I CA -0.362 61.002 61.300 0.108 0.000 1.144 20 I CB 2.491 40.506 38.000 0.024 0.000 1.314 20 I HN 0.574 nan 8.210 nan 0.000 0.445 21 T N 5.168 119.736 114.554 0.023 0.000 2.807 21 T HA 0.441 4.792 4.350 0.002 0.000 0.279 21 T C -0.380 174.248 174.700 -0.119 0.000 0.993 21 T CA -0.481 61.609 62.100 -0.017 0.000 0.970 21 T CB 1.805 70.687 68.868 0.023 0.000 0.950 21 T HN 0.164 nan 8.240 nan 0.000 0.441 22 V N 3.806 123.591 119.914 -0.216 0.000 2.350 22 V HA 0.256 4.377 4.120 0.002 0.000 0.276 22 V C 0.115 176.159 176.094 -0.083 0.000 1.028 22 V CA -1.036 61.072 62.300 -0.321 0.000 0.860 22 V CB 1.123 32.640 31.823 -0.510 0.000 0.990 22 V HN 0.809 nan 8.190 nan 0.000 0.453 23 D N 3.956 124.361 120.400 0.008 0.000 2.449 23 D HA 0.207 4.849 4.640 0.002 0.000 0.236 23 D C 1.308 177.613 176.300 0.010 0.000 1.149 23 D CA 0.560 54.573 54.000 0.022 0.000 0.878 23 D CB 1.054 41.879 40.800 0.042 0.000 1.198 23 D HN 0.622 nan 8.370 nan 0.000 0.446 24 K N 0.675 121.081 120.400 0.010 0.000 2.097 24 K HA -0.110 4.212 4.320 0.002 0.000 0.206 24 K C 1.863 178.469 176.600 0.010 0.000 1.049 24 K CA 1.490 57.783 56.287 0.009 0.000 0.933 24 K CB -0.403 32.104 32.500 0.012 0.000 0.717 24 K HN 0.350 nan 8.250 nan 0.000 0.442 25 S N -0.341 115.365 115.700 0.010 0.000 2.556 25 S HA 0.149 4.620 4.470 0.002 0.000 0.216 25 S C 0.359 174.962 174.600 0.005 0.000 0.970 25 S CA -0.436 57.769 58.200 0.007 0.000 0.912 25 S CB -0.643 62.560 63.200 0.005 0.000 0.790 25 S HN 0.596 nan 8.310 nan 0.000 0.504 26 c N 3.298 121.904 118.600 0.011 0.000 2.590 26 c HA 0.064 4.635 4.570 0.002 0.000 0.411 26 c C 2.011 176.098 174.090 -0.004 0.000 1.420 26 c CA -0.016 56.320 56.329 0.011 0.000 1.643 26 c CB -0.375 42.167 42.510 0.053 0.000 2.528 26 c HN 0.558 nan 8.230 nan 0.000 0.606 27 K N 2.085 122.475 120.400 -0.017 0.000 2.137 27 K HA -0.033 4.288 4.320 0.002 0.000 0.202 27 K C 0.964 177.541 176.600 -0.039 0.000 1.052 27 K CA 1.165 57.439 56.287 -0.021 0.000 0.961 27 K CB 0.170 32.657 32.500 -0.022 0.000 0.741 27 K HN 0.894 nan 8.250 nan 0.000 0.452 28 Q N -0.988 118.769 119.800 -0.071 0.000 2.544 28 Q HA 0.298 4.639 4.340 0.002 0.000 0.291 28 Q C -1.458 174.436 176.000 -0.176 0.000 1.068 28 Q CA -0.876 54.844 55.803 -0.139 0.000 0.785 28 Q CB 1.251 29.914 28.738 -0.125 0.000 1.481 28 Q HN 0.033 nan 8.270 nan 0.000 0.430 29 F N 0.153 119.742 119.950 -0.602 0.000 2.581 29 F HA 0.539 5.066 4.527 0.001 0.000 0.311 29 F C -1.306 174.113 175.800 -0.635 0.000 1.113 29 F CA -0.187 57.417 58.000 -0.659 0.000 0.935 29 F CB 2.588 41.077 39.000 -0.853 0.000 1.232 29 F HN 0.535 nan 8.300 nan 0.000 0.445 30 T N 5.093 119.086 114.554 -0.936 0.000 2.807 30 T HA 0.569 4.921 4.350 0.002 0.000 0.279 30 T C -1.105 173.141 174.700 -0.756 0.000 0.993 30 T CA -0.574 61.140 62.100 -0.644 0.000 0.970 30 T CB 1.609 70.201 68.868 -0.461 0.000 0.950 30 T HN 0.321 nan 8.240 nan 0.000 0.441 31 V N 4.681 124.261 119.914 -0.557 0.000 2.370 31 V HA 0.380 4.501 4.120 0.002 0.000 0.283 31 V C -0.193 175.627 176.094 -0.456 0.000 1.023 31 V CA -1.002 60.907 62.300 -0.652 0.000 0.857 31 V CB 1.230 32.332 31.823 -1.201 0.000 0.985 31 V HN 0.781 nan 8.190 nan 0.000 0.443 32 N N 4.854 123.331 118.700 -0.372 0.000 2.609 32 N HA 0.338 5.080 4.740 0.002 0.000 0.234 32 N C -0.747 174.658 175.510 -0.175 0.000 1.001 32 N CA -0.402 52.510 53.050 -0.230 0.000 0.926 32 N CB 1.976 40.352 38.487 -0.186 0.000 1.130 32 N HN 0.514 nan 8.380 nan 0.000 0.510 33 L N 2.232 123.386 121.223 -0.115 0.000 2.312 33 L HA 0.451 4.792 4.340 0.002 0.000 0.281 33 L C 0.242 177.151 176.870 0.065 0.000 1.070 33 L CA 0.049 54.884 54.840 -0.009 0.000 0.805 33 L CB 0.831 42.938 42.059 0.081 0.000 1.174 33 L HN 0.524 nan 8.230 nan 0.000 0.434 34 S N 2.660 118.423 115.700 0.105 0.000 2.651 34 S HA 0.538 5.009 4.470 0.002 0.000 0.279 34 S C -0.974 173.759 174.600 0.222 0.000 1.148 34 S CA -0.703 57.584 58.200 0.144 0.000 0.837 34 S CB 1.476 64.730 63.200 0.090 0.000 1.138 34 S HN 0.751 nan 8.310 nan 0.000 0.478 35 H N 1.242 120.390 119.070 0.130 0.000 2.607 35 H HA 0.518 5.075 4.556 0.000 0.000 0.248 35 H C -3.161 172.232 175.328 0.109 0.000 1.355 35 H CA -1.889 54.255 56.048 0.161 0.000 1.524 35 H CB 0.543 30.405 29.762 0.167 0.000 1.563 35 H HN 0.384 nan 8.280 nan 0.000 0.509 36 P HA 0.330 nan 4.420 nan 0.000 0.270 36 P C 0.469 177.936 177.300 0.280 0.000 1.223 36 P CA 1.148 64.379 63.100 0.218 0.000 0.785 36 P CB 0.901 32.684 31.700 0.138 0.000 0.923 37 G N 1.437 110.329 108.800 0.154 0.000 2.447 37 G HA2 -0.161 3.800 3.960 0.002 0.000 0.220 37 G HA3 -0.161 3.800 3.960 0.002 0.000 0.220 37 G C -0.018 174.911 174.900 0.048 0.000 1.261 37 G CA -0.275 44.898 45.100 0.121 0.000 1.000 37 G HN 0.441 nan 8.290 nan 0.000 0.515 38 N N -0.742 117.973 118.700 0.025 0.000 2.168 38 N HA 0.180 4.921 4.740 0.002 0.000 0.216 38 N C 0.701 176.184 175.510 -0.045 0.000 1.259 38 N CA 0.034 53.075 53.050 -0.014 0.000 0.902 38 N CB 0.567 39.056 38.487 0.004 0.000 1.079 38 N HN 0.482 nan 8.380 nan 0.000 0.507 39 L N 3.634 124.831 121.223 -0.042 0.000 2.380 39 L HA 0.288 4.629 4.340 0.002 0.000 0.273 39 L C -1.872 174.921 176.870 -0.128 0.000 1.138 39 L CA -1.273 53.538 54.840 -0.048 0.000 0.832 39 L CB 0.608 42.675 42.059 0.013 0.000 1.124 39 L HN -0.116 nan 8.230 nan 0.000 0.454 40 P HA 0.086 nan 4.420 nan 0.000 0.277 40 P C 0.043 177.313 177.300 -0.050 0.000 1.271 40 P CA -0.626 62.427 63.100 -0.080 0.000 0.795 40 P CB 1.041 32.718 31.700 -0.037 0.000 1.101 41 K N 0.695 121.079 120.400 -0.027 0.000 2.103 41 K HA -0.190 4.131 4.320 0.002 0.000 0.207 41 K C 1.607 178.241 176.600 0.057 0.000 1.048 41 K CA 1.995 58.296 56.287 0.023 0.000 0.930 41 K CB -0.342 32.177 32.500 0.032 0.000 0.716 41 K HN 0.456 nan 8.250 nan 0.000 0.444 42 N N -0.455 118.270 118.700 0.042 0.000 2.463 42 N HA -0.081 4.660 4.740 0.002 0.000 0.181 42 N C 1.238 176.790 175.510 0.069 0.000 1.078 42 N CA 0.854 53.940 53.050 0.060 0.000 0.902 42 N CB 0.127 38.636 38.487 0.037 0.000 0.970 42 N HN 0.036 nan 8.380 nan 0.000 0.451 43 V N -0.659 119.287 119.914 0.054 0.000 2.788 43 V HA 0.265 4.386 4.120 0.002 0.000 0.241 43 V C 0.750 176.892 176.094 0.079 0.000 1.083 43 V CA 0.815 63.149 62.300 0.056 0.000 1.103 43 V CB -0.176 31.665 31.823 0.031 0.000 0.800 43 V HN 0.303 nan 8.190 nan 0.000 0.476 44 M N 0.943 120.581 119.600 0.064 0.000 4.125 44 M HA 0.525 5.006 4.480 0.002 0.000 0.476 44 M C 0.014 176.288 176.300 -0.043 0.000 1.980 44 M CA -0.274 55.054 55.300 0.046 0.000 0.547 44 M CB 0.430 33.047 32.600 0.028 0.000 1.434 44 M HN 0.152 nan 8.290 nan 0.000 0.548 45 G N 0.798 109.619 108.800 0.035 0.000 2.432 45 G HA2 0.474 4.435 3.960 0.002 0.000 0.257 45 G HA3 0.474 4.435 3.960 0.002 0.000 0.257 45 G C -0.868 174.026 174.900 -0.011 0.000 1.238 45 G CA -0.140 44.987 45.100 0.044 0.000 0.838 45 G HN 0.600 nan 8.290 nan 0.000 0.547 46 H N 0.657 119.895 119.070 0.280 0.000 2.622 46 H HA 0.391 4.948 4.556 0.001 0.000 0.363 46 H C -0.027 175.457 175.328 0.260 0.000 1.151 46 H CA -0.787 55.392 56.048 0.217 0.000 1.184 46 H CB 2.295 32.119 29.762 0.104 0.000 1.643 46 H HN 0.695 nan 8.280 nan 0.000 0.531 47 N N 0.363 119.312 118.700 0.415 0.000 2.653 47 N HA 0.270 5.011 4.740 0.002 0.000 0.294 47 N C -1.483 174.347 175.510 0.532 0.000 1.305 47 N CA -0.958 52.336 53.050 0.406 0.000 0.827 47 N CB 1.695 40.372 38.487 0.317 0.000 1.415 47 N HN 0.624 nan 8.380 nan 0.000 0.546 48 W N 0.336 121.787 121.300 0.251 0.000 2.739 48 W HA 0.709 5.370 4.660 0.001 0.000 0.331 48 W C -1.919 174.624 176.519 0.041 0.000 1.049 48 W CA -0.522 56.924 57.345 0.168 0.000 1.234 48 W CB 1.337 30.822 29.460 0.042 0.000 1.404 48 W HN 0.362 nan 8.180 nan 0.000 0.477 49 V N 7.126 126.628 119.914 -0.687 0.000 2.760 49 V HA 0.511 4.632 4.120 0.002 0.000 0.309 49 V C -1.290 173.964 176.094 -1.400 0.000 1.077 49 V CA -1.001 60.810 62.300 -0.816 0.000 0.910 49 V CB 1.514 32.917 31.823 -0.699 0.000 1.008 49 V HN 0.436 nan 8.190 nan 0.000 0.424 50 L N 4.262 124.937 121.223 -0.913 0.000 2.362 50 L HA 0.955 5.296 4.340 0.002 0.000 0.275 50 L C -0.028 176.648 176.870 -0.323 0.000 0.998 50 L CA 0.486 54.895 54.840 -0.718 0.000 0.820 50 L CB 1.882 43.554 42.059 -0.645 0.000 1.270 50 L HN 0.989 nan 8.230 nan 0.000 0.415 51 S N 1.045 116.696 115.700 -0.081 0.000 2.688 51 S HA 0.692 5.163 4.470 0.002 0.000 0.275 51 S C -0.398 174.353 174.600 0.252 0.000 1.175 51 S CA -0.171 58.097 58.200 0.114 0.000 0.818 51 S CB 0.943 64.272 63.200 0.215 0.000 1.157 51 S HN 0.885 nan 8.310 nan 0.000 0.482 52 T N -0.842 113.850 114.554 0.230 0.000 2.900 52 T HA 0.536 4.887 4.350 0.002 0.000 0.307 52 T C 1.697 176.436 174.700 0.065 0.000 1.065 52 T CA -0.147 62.031 62.100 0.129 0.000 1.105 52 T CB 0.350 69.237 68.868 0.031 0.000 0.979 52 T HN 1.373 nan 8.240 nan 0.000 0.544 53 A N 2.370 125.179 122.820 -0.019 0.000 1.892 53 A HA 0.031 4.352 4.320 0.002 0.000 0.218 53 A C 2.700 180.258 177.584 -0.044 0.000 1.188 53 A CA 2.158 54.176 52.037 -0.032 0.000 0.631 53 A CB -1.593 17.366 19.000 -0.068 0.000 0.822 53 A HN 1.351 nan 8.150 nan 0.000 0.447 54 A N -0.677 122.115 122.820 -0.046 0.000 1.972 54 A HA -0.164 4.157 4.320 0.002 0.000 0.219 54 A C 1.657 179.220 177.584 -0.035 0.000 1.169 54 A CA 1.882 53.893 52.037 -0.043 0.000 0.635 54 A CB -0.434 18.543 19.000 -0.039 0.000 0.810 54 A HN 0.472 nan 8.150 nan 0.000 0.446 55 D N -1.264 119.130 120.400 -0.011 0.000 2.348 55 D HA 0.000 4.641 4.640 0.002 0.000 0.211 55 D C 1.727 178.009 176.300 -0.029 0.000 0.998 55 D CA 0.560 54.561 54.000 0.001 0.000 0.873 55 D CB -0.167 40.660 40.800 0.044 0.000 0.925 55 D HN 0.557 nan 8.370 nan 0.000 0.524 56 M N 0.544 120.099 119.600 -0.076 0.000 2.082 56 M HA -0.326 4.155 4.480 0.002 0.000 0.258 56 M C 2.131 178.212 176.300 -0.366 0.000 1.069 56 M CA 1.728 56.847 55.300 -0.301 0.000 1.102 56 M CB 0.123 32.504 32.600 -0.365 0.000 1.336 56 M HN -0.160 nan 8.290 nan 0.000 0.404 57 Q N 0.067 119.731 119.800 -0.227 0.000 2.050 57 Q HA -0.083 4.258 4.340 0.002 0.000 0.202 57 Q C 1.874 177.791 176.000 -0.138 0.000 0.980 57 Q CA 2.510 58.201 55.803 -0.186 0.000 0.840 57 Q CB -1.036 27.625 28.738 -0.127 0.000 0.898 57 Q HN 0.624 nan 8.270 nan 0.000 0.424 58 G N -0.441 108.303 108.800 -0.093 0.000 2.418 58 G HA2 -0.181 3.780 3.960 0.002 0.000 0.217 58 G HA3 -0.181 3.780 3.960 0.002 0.000 0.217 58 G C 1.459 176.335 174.900 -0.041 0.000 1.158 58 G CA 0.950 46.017 45.100 -0.055 0.000 0.771 58 G HN 0.303 nan 8.290 nan 0.000 0.545 59 V N 0.462 120.354 119.914 -0.035 0.000 2.343 59 V HA -0.162 3.960 4.120 0.002 0.000 0.247 59 V C 3.012 179.113 176.094 0.011 0.000 1.051 59 V CA 1.428 63.744 62.300 0.027 0.000 1.036 59 V CB -0.272 31.638 31.823 0.145 0.000 0.654 59 V HN 0.247 nan 8.190 nan 0.000 0.451 60 V N -0.177 119.672 119.914 -0.108 0.000 2.307 60 V HA -0.257 3.864 4.120 0.002 0.000 0.245 60 V C 2.561 178.618 176.094 -0.060 0.000 1.045 60 V CA 2.659 64.889 62.300 -0.117 0.000 1.024 60 V CB -0.908 30.747 31.823 -0.281 0.000 0.651 60 V HN 0.612 nan 8.190 nan 0.000 0.449 61 T N -0.355 114.159 114.554 -0.067 0.000 2.737 61 T HA -0.171 4.180 4.350 0.002 0.000 0.265 61 T C 1.644 176.338 174.700 -0.010 0.000 1.038 61 T CA 1.679 63.755 62.100 -0.041 0.000 1.144 61 T CB -0.378 68.463 68.868 -0.046 0.000 0.866 61 T HN 0.455 nan 8.240 nan 0.000 0.434 62 D N 0.836 121.233 120.400 -0.004 0.000 2.144 62 D HA -0.000 4.641 4.640 0.002 0.000 0.200 62 D C 2.318 178.636 176.300 0.030 0.000 0.978 62 D CA 1.111 55.117 54.000 0.010 0.000 0.833 62 D CB -0.750 40.054 40.800 0.007 0.000 0.961 62 D HN 0.472 nan 8.370 nan 0.000 0.470 63 G N 0.453 109.280 108.800 0.045 0.000 2.394 63 G HA2 -0.205 3.756 3.960 0.002 0.000 0.214 63 G HA3 -0.205 3.756 3.960 0.002 0.000 0.214 63 G C 1.653 176.645 174.900 0.153 0.000 1.176 63 G CA 0.398 45.548 45.100 0.083 0.000 0.786 63 G HN 0.167 nan 8.290 nan 0.000 0.533 64 M N 0.938 120.619 119.600 0.134 0.000 2.108 64 M HA -0.064 4.417 4.480 0.002 0.000 0.261 64 M C 2.990 179.412 176.300 0.204 0.000 1.066 64 M CA 1.486 56.903 55.300 0.195 0.000 1.107 64 M CB -0.262 32.347 32.600 0.014 0.000 1.356 64 M HN 0.320 nan 8.290 nan 0.000 0.406 65 A N -0.552 122.325 122.820 0.095 0.000 2.067 65 A HA -0.093 4.228 4.320 0.002 0.000 0.219 65 A C 2.186 179.797 177.584 0.045 0.000 1.158 65 A CA 1.752 53.825 52.037 0.061 0.000 0.661 65 A CB -0.572 18.446 19.000 0.030 0.000 0.801 65 A HN 0.468 nan 8.150 nan 0.000 0.452 66 S N -1.076 114.650 115.700 0.043 0.000 2.489 66 S HA 0.380 4.851 4.470 0.002 0.000 0.228 66 S C 1.099 175.660 174.600 -0.065 0.000 0.995 66 S CA 0.705 58.902 58.200 -0.005 0.000 0.934 66 S CB -0.431 62.764 63.200 -0.009 0.000 0.771 66 S HN 1.717 nan 8.310 nan 0.000 0.522 67 G N 0.736 109.482 108.800 -0.091 0.000 2.699 67 G HA2 -0.161 3.800 3.960 0.002 0.000 0.686 67 G HA3 -0.161 3.800 3.960 0.002 0.000 0.686 67 G C 0.171 174.602 174.900 -0.782 0.000 1.301 67 G CA -0.243 44.679 45.100 -0.296 0.000 0.816 67 G HN 0.287 nan 8.290 nan 0.000 0.595 68 L N -0.168 120.458 121.223 -0.995 0.000 2.013 68 L HA -0.038 4.304 4.340 0.002 0.000 0.212 68 L C 2.383 178.991 176.870 -0.437 0.000 1.073 68 L CA 2.717 56.977 54.840 -0.967 0.000 0.753 68 L CB -0.241 41.574 42.059 -0.408 0.000 0.890 68 L HN 0.659 nan 8.230 nan 0.000 0.432 69 D N -0.162 120.079 120.400 -0.266 0.000 2.351 69 D HA -0.117 4.525 4.640 0.002 0.000 0.216 69 D C 1.331 177.557 176.300 -0.124 0.000 0.968 69 D CA 0.773 54.686 54.000 -0.145 0.000 0.899 69 D CB -0.002 40.741 40.800 -0.094 0.000 0.907 69 D HN 0.341 nan 8.370 nan 0.000 0.514 70 K N 0.536 120.833 120.400 -0.172 0.000 2.399 70 K HA 0.026 4.347 4.320 0.002 0.000 0.204 70 K C 0.111 176.648 176.600 -0.105 0.000 1.023 70 K CA -0.164 56.054 56.287 -0.115 0.000 1.127 70 K CB 0.785 33.226 32.500 -0.098 0.000 0.856 70 K HN -0.117 nan 8.250 nan 0.000 0.514 71 D N 0.041 120.364 120.400 -0.128 0.000 3.090 71 D HA -0.249 4.392 4.640 0.002 0.000 0.215 71 D C -0.946 175.394 176.300 0.067 0.000 1.140 71 D CA 0.438 54.426 54.000 -0.020 0.000 0.937 71 D CB -1.651 39.166 40.800 0.028 0.000 1.108 71 D HN 0.294 nan 8.370 nan 0.000 0.420 72 Y N -2.523 117.774 120.300 -0.006 0.000 3.305 72 Y HA -0.245 4.306 4.550 0.002 0.000 0.212 72 Y C 0.221 176.113 175.900 -0.014 0.000 1.248 72 Y CA 1.081 59.174 58.100 -0.012 0.000 1.359 72 Y CB -1.496 36.955 38.460 -0.015 0.000 1.407 72 Y HN 0.328 nan 8.280 nan 0.000 0.572 73 L N -0.116 121.135 121.223 0.047 0.000 2.431 73 L HA 0.365 4.706 4.340 0.002 0.000 0.266 73 L C 0.170 177.025 176.870 -0.026 0.000 0.978 73 L CA -1.227 53.610 54.840 -0.004 0.000 0.822 73 L CB 2.116 44.104 42.059 -0.119 0.000 1.310 73 L HN 0.037 nan 8.230 nan 0.000 0.409 74 K N 3.726 124.120 120.400 -0.010 0.000 2.436 74 K HA 0.175 4.496 4.320 0.002 0.000 0.282 74 K C -2.287 174.298 176.600 -0.024 0.000 1.044 74 K CA -1.122 55.159 56.287 -0.010 0.000 1.028 74 K CB 0.615 33.117 32.500 0.002 0.000 0.919 74 K HN 0.156 nan 8.250 nan 0.000 0.474 75 P HA -0.021 nan 4.420 nan 0.000 0.264 75 P C -1.080 176.221 177.300 0.002 0.000 1.193 75 P CA 0.356 63.448 63.100 -0.013 0.000 0.763 75 P CB 0.423 32.119 31.700 -0.006 0.000 0.810 76 D N -0.598 119.810 120.400 0.014 0.000 2.945 76 D HA -0.173 4.468 4.640 0.002 0.000 0.225 76 D C -0.061 176.255 176.300 0.026 0.000 1.158 76 D CA 0.970 54.988 54.000 0.030 0.000 0.805 76 D CB -1.368 39.447 40.800 0.027 0.000 1.098 76 D HN 0.450 nan 8.370 nan 0.000 0.426 77 D N 0.659 121.070 120.400 0.017 0.000 2.389 77 D HA 0.050 4.692 4.640 0.002 0.000 0.263 77 D C 1.362 177.683 176.300 0.035 0.000 1.255 77 D CA 0.705 54.717 54.000 0.021 0.000 0.914 77 D CB 0.715 41.522 40.800 0.013 0.000 1.116 77 D HN 0.174 nan 8.370 nan 0.000 0.502 78 S N 3.828 119.547 115.700 0.033 0.000 2.507 78 S HA -0.103 4.368 4.470 0.002 0.000 0.235 78 S C 1.521 176.144 174.600 0.038 0.000 0.988 78 S CA 0.430 58.652 58.200 0.035 0.000 0.944 78 S CB 0.051 63.269 63.200 0.030 0.000 0.762 78 S HN 0.496 nan 8.310 nan 0.000 0.526 79 R N 0.448 120.972 120.500 0.041 0.000 2.275 79 R HA 0.234 4.575 4.340 0.002 0.000 0.199 79 R C -0.260 176.072 176.300 0.054 0.000 0.989 79 R CA 0.188 56.318 56.100 0.050 0.000 1.016 79 R CB 0.014 30.346 30.300 0.053 0.000 0.918 79 R HN 0.286 nan 8.270 nan 0.000 0.473 80 V N 2.020 121.964 119.914 0.050 0.000 2.389 80 V HA 0.055 4.176 4.120 0.002 0.000 0.264 80 V C 1.357 177.464 176.094 0.022 0.000 1.049 80 V CA 0.120 62.446 62.300 0.043 0.000 0.932 80 V CB 0.996 32.860 31.823 0.068 0.000 1.011 80 V HN 0.201 nan 8.190 nan 0.000 0.475 81 I N 3.615 124.150 120.570 -0.058 0.000 2.406 81 I HA 0.150 4.321 4.170 0.002 0.000 0.249 81 I C 1.107 177.142 176.117 -0.137 0.000 1.122 81 I CA 1.259 62.481 61.300 -0.130 0.000 1.431 81 I CB 0.133 37.972 38.000 -0.269 0.000 1.087 81 I HN 0.714 nan 8.210 nan 0.000 0.424 82 A N -0.158 122.587 122.820 -0.125 0.000 2.577 82 A HA 0.664 4.985 4.320 0.002 0.000 0.297 82 A C -1.382 176.271 177.584 0.115 0.000 1.060 82 A CA -0.494 51.533 52.037 -0.015 0.000 0.697 82 A CB 0.729 19.697 19.000 -0.054 0.000 1.281 82 A HN 0.445 nan 8.150 nan 0.000 0.402 83 H N -1.279 117.873 119.070 0.137 0.000 3.046 83 H HA 0.794 5.352 4.556 0.002 0.000 0.361 83 H C -0.142 175.315 175.328 0.214 0.000 1.235 83 H CA -0.145 56.005 56.048 0.169 0.000 1.146 83 H CB 0.941 30.744 29.762 0.069 0.000 1.859 83 H HN 0.854 nan 8.280 nan 0.000 0.548 84 T N -0.936 113.821 114.554 0.339 0.000 2.810 84 T HA 0.342 4.693 4.350 0.002 0.000 0.277 84 T C 0.249 175.149 174.700 0.333 0.000 0.973 84 T CA -0.978 61.270 62.100 0.247 0.000 0.949 84 T CB 0.894 69.911 68.868 0.249 0.000 1.075 84 T HN 0.900 nan 8.240 nan 0.000 0.537 85 K N 0.000 120.539 120.400 0.232 0.000 2.120 85 K HA 0.441 4.763 4.320 0.002 0.000 0.245 85 K C -0.374 176.355 176.600 0.215 0.000 1.024 85 K CA -0.967 55.447 56.287 0.213 0.000 0.906 85 K CB 0.298 32.885 32.500 0.145 0.000 1.051 85 K HN 0.442 nan 8.250 nan 0.000 0.491 86 L N 2.316 123.652 121.223 0.188 0.000 2.380 86 L HA 0.294 4.635 4.340 0.002 0.000 0.273 86 L C -0.396 176.580 176.870 0.176 0.000 1.138 86 L CA 0.060 55.021 54.840 0.202 0.000 0.832 86 L CB 0.363 42.532 42.059 0.183 0.000 1.124 86 L HN 0.695 nan 8.230 nan 0.000 0.454 87 I N 1.572 122.270 120.570 0.214 0.000 2.647 87 I HA 0.844 5.015 4.170 0.002 0.000 0.295 87 I C 0.195 176.438 176.117 0.211 0.000 1.078 87 I CA -0.624 60.792 61.300 0.193 0.000 1.048 87 I CB 1.844 39.973 38.000 0.215 0.000 1.239 87 I HN 0.599 nan 8.210 nan 0.000 0.421 88 G N 2.638 111.477 108.800 0.066 0.000 2.532 88 G HA2 0.511 4.472 3.960 0.002 0.000 0.291 88 G HA3 0.511 4.472 3.960 0.002 0.000 0.291 88 G C -0.296 174.344 174.900 -0.433 0.000 1.349 88 G CA -0.506 44.511 45.100 -0.137 0.000 1.038 88 G HN 0.930 nan 8.290 nan 0.000 0.518 89 S N -1.522 113.737 115.700 -0.735 0.000 2.560 89 S HA 0.413 4.884 4.470 0.002 0.000 0.284 89 S C 1.403 175.890 174.600 -0.188 0.000 1.327 89 S CA 0.597 58.430 58.200 -0.611 0.000 1.055 89 S CB 0.925 63.889 63.200 -0.393 0.000 0.868 89 S HN 2.416 nan 8.310 nan 0.000 0.506 90 G N 1.518 110.285 108.800 -0.055 0.000 2.205 90 G HA2 -0.241 3.720 3.960 0.002 0.000 0.261 90 G HA3 -0.241 3.720 3.960 0.002 0.000 0.261 90 G C -0.112 174.798 174.900 0.017 0.000 0.980 90 G CA 0.467 45.565 45.100 -0.003 0.000 0.632 90 G HN 0.819 nan 8.290 nan 0.000 0.533 91 E N 0.164 120.381 120.200 0.028 0.000 2.267 91 E HA 0.675 5.026 4.350 0.002 0.000 0.258 91 E C 0.299 176.953 176.600 0.091 0.000 1.074 91 E CA -0.329 56.102 56.400 0.052 0.000 0.915 91 E CB 0.902 30.632 29.700 0.049 0.000 1.186 91 E HN 0.583 nan 8.360 nan 0.000 0.439 92 K N 0.169 120.616 120.400 0.078 0.000 2.579 92 K HA 0.624 4.945 4.320 0.002 0.000 0.284 92 K C -1.829 174.808 176.600 0.061 0.000 0.990 92 K CA -0.898 55.435 56.287 0.076 0.000 0.880 92 K CB 2.029 34.556 32.500 0.045 0.000 1.488 92 K HN 0.341 nan 8.250 nan 0.000 0.425 93 D N -0.310 120.121 120.400 0.052 0.000 2.717 93 D HA 0.422 5.063 4.640 0.002 0.000 0.223 93 D C -1.616 174.679 176.300 -0.008 0.000 1.240 93 D CA -0.210 53.811 54.000 0.035 0.000 0.801 93 D CB 2.662 43.507 40.800 0.074 0.000 1.556 93 D HN 0.570 nan 8.370 nan 0.000 0.462 94 S N 0.405 116.085 115.700 -0.035 0.000 2.568 94 S HA 0.767 5.238 4.470 0.002 0.000 0.302 94 S C -1.238 173.321 174.600 -0.069 0.000 1.082 94 S CA -0.736 57.411 58.200 -0.088 0.000 1.009 94 S CB 1.939 65.071 63.200 -0.112 0.000 1.069 94 S HN 0.360 nan 8.310 nan 0.000 0.500 95 V N 2.378 122.233 119.914 -0.098 0.000 2.709 95 V HA 0.684 4.805 4.120 0.002 0.000 0.308 95 V C -0.882 175.182 176.094 -0.050 0.000 1.062 95 V CA -0.140 62.138 62.300 -0.037 0.000 0.901 95 V CB 2.152 34.006 31.823 0.052 0.000 1.003 95 V HN 0.953 nan 8.190 nan 0.000 0.425 96 T N 7.496 122.036 114.554 -0.023 0.000 2.855 96 T HA 0.763 5.114 4.350 0.002 0.000 0.281 96 T C -0.862 173.891 174.700 0.088 0.000 1.007 96 T CA -0.128 61.934 62.100 -0.064 0.000 1.009 96 T CB 1.129 69.930 68.868 -0.113 0.000 0.983 96 T HN 0.709 nan 8.240 nan 0.000 0.455 97 F N -0.389 119.570 119.950 0.015 0.000 2.601 97 F HA 0.671 5.199 4.527 0.002 0.000 0.309 97 F C -0.677 175.143 175.800 0.034 0.000 1.089 97 F CA -1.480 56.538 58.000 0.030 0.000 0.940 97 F CB 0.949 39.982 39.000 0.054 0.000 1.273 97 F HN 0.300 nan 8.300 nan 0.000 0.450 98 D N 1.966 122.491 120.400 0.208 0.000 2.382 98 D HA 0.106 4.747 4.640 0.002 0.000 0.259 98 D C 0.992 177.406 176.300 0.189 0.000 1.224 98 D CA 0.125 54.194 54.000 0.115 0.000 0.894 98 D CB 1.678 42.536 40.800 0.096 0.000 1.127 98 D HN 0.479 nan 8.370 nan 0.000 0.487 99 V N 3.354 123.307 119.914 0.065 0.000 2.867 99 V HA -0.205 3.916 4.120 0.002 0.000 0.260 99 V C 2.269 178.416 176.094 0.087 0.000 1.099 99 V CA 1.884 64.235 62.300 0.086 0.000 1.122 99 V CB -0.692 31.130 31.823 -0.003 0.000 0.708 99 V HN 0.709 nan 8.190 nan 0.000 0.490 100 S N -0.286 115.457 115.700 0.073 0.000 2.515 100 S HA -0.115 4.356 4.470 0.002 0.000 0.231 100 S C 1.700 176.339 174.600 0.064 0.000 0.987 100 S CA 0.686 58.922 58.200 0.060 0.000 0.936 100 S CB -0.383 62.844 63.200 0.046 0.000 0.766 100 S HN 0.638 nan 8.310 nan 0.000 0.528 101 K N 0.583 121.029 120.400 0.077 0.000 2.504 101 K HA 0.210 4.531 4.320 0.002 0.000 0.195 101 K C -0.102 176.498 176.600 -0.001 0.000 1.036 101 K CA 0.328 56.642 56.287 0.044 0.000 0.984 101 K CB -0.209 32.312 32.500 0.036 0.000 0.788 101 K HN 0.449 nan 8.250 nan 0.000 0.488 102 L N 1.615 122.842 121.223 0.005 0.000 2.272 102 L HA 0.240 4.581 4.340 0.002 0.000 0.289 102 L C -0.238 176.715 176.870 0.137 0.000 1.032 102 L CA -0.479 54.350 54.840 -0.019 0.000 0.810 102 L CB 1.262 43.267 42.059 -0.089 0.000 1.205 102 L HN -0.129 nan 8.230 nan 0.000 0.422 103 K N 2.841 123.400 120.400 0.266 0.000 2.598 103 K HA 0.338 4.659 4.320 0.002 0.000 0.226 103 K C 0.404 177.105 176.600 0.168 0.000 1.156 103 K CA -0.132 56.262 56.287 0.178 0.000 1.122 103 K CB 0.629 33.223 32.500 0.156 0.000 1.739 103 K HN 0.700 nan 8.250 nan 0.000 0.472 104 E N -0.056 120.237 120.200 0.154 0.000 2.869 104 E HA 0.500 4.851 4.350 0.002 0.000 0.258 104 E C 1.143 177.795 176.600 0.087 0.000 1.354 104 E CA -0.124 56.372 56.400 0.160 0.000 1.065 104 E CB -0.314 nan 29.700 nan 0.000 1.215 104 E HN 0.487 nan 8.360 nan 0.000 0.659 105 G N -1.164 107.683 108.800 0.078 0.000 2.267 105 G HA2 -0.299 3.662 3.960 0.002 0.000 0.257 105 G HA3 -0.299 3.662 3.960 0.002 0.000 0.257 105 G C 0.521 175.438 174.900 0.028 0.000 0.998 105 G CA 0.759 45.885 45.100 0.045 0.000 0.620 105 G HN 0.869 nan 8.290 nan 0.000 0.529 106 E N 1.053 121.268 120.200 0.025 0.000 2.338 106 E HA 0.410 4.761 4.350 0.002 0.000 0.272 106 E C 0.236 176.798 176.600 -0.063 0.000 1.029 106 E CA -0.297 56.047 56.400 -0.092 0.000 0.872 106 E CB 0.224 29.767 29.700 -0.263 0.000 1.015 106 E HN 0.467 nan 8.360 nan 0.000 0.417 107 Q N 3.144 122.882 119.800 -0.104 0.000 2.337 107 Q HA 0.146 4.487 4.340 0.002 0.000 0.255 107 Q C -1.100 174.818 176.000 -0.136 0.000 0.997 107 Q CA -0.109 55.675 55.803 -0.032 0.000 0.925 107 Q CB 0.669 29.397 28.738 -0.016 0.000 1.212 107 Q HN 0.481 nan 8.270 nan 0.000 0.436 108 Y N 1.032 121.348 120.300 0.026 0.000 2.418 108 Y HA 0.363 4.914 4.550 0.001 0.000 0.327 108 Y C 0.412 176.330 175.900 0.030 0.000 1.309 108 Y CA -0.729 57.382 58.100 0.019 0.000 1.423 108 Y CB 0.877 39.339 38.460 0.005 0.000 1.423 108 Y HN 0.382 nan 8.280 nan 0.000 0.532 109 M N 2.368 122.088 119.600 0.199 0.000 2.311 109 M HA 0.277 4.758 4.480 0.002 0.000 0.325 109 M C -1.149 175.203 176.300 0.087 0.000 1.061 109 M CA -0.795 54.579 55.300 0.123 0.000 0.957 109 M CB 1.074 33.752 32.600 0.130 0.000 1.646 109 M HN 0.560 nan 8.290 nan 0.000 0.434 110 F N 2.452 122.353 119.950 -0.082 0.000 2.470 110 F HA 0.961 5.489 4.527 0.002 0.000 0.329 110 F C -1.161 174.511 175.800 -0.212 0.000 1.072 110 F CA -1.203 56.479 58.000 -0.530 0.000 0.989 110 F CB 1.048 39.655 39.000 -0.655 0.000 1.193 110 F HN 0.504 nan 8.300 nan 0.000 0.481 111 F N 0.511 120.370 119.950 -0.152 0.000 2.719 111 F HA 0.510 5.038 4.527 0.001 0.000 0.309 111 F C -1.368 174.584 175.800 0.253 0.000 1.138 111 F CA -1.959 56.094 58.000 0.089 0.000 0.943 111 F CB 0.263 39.240 39.000 -0.038 0.000 1.304 111 F HN 0.846 nan 8.300 nan 0.000 0.445 112 C N 2.433 122.078 119.300 0.574 0.000 2.415 112 C HA 0.512 4.973 4.460 0.002 0.000 0.369 112 C C 1.814 177.001 174.990 0.327 0.000 1.279 112 C CA 0.526 59.773 59.018 0.382 0.000 1.886 112 C CB -0.023 27.816 27.740 0.165 0.000 2.468 112 C HN 1.031 nan 8.230 nan 0.000 0.553 113 S N 5.989 121.861 115.700 0.287 0.000 2.355 113 S HA -0.039 4.432 4.470 0.002 0.000 0.222 113 S C -0.665 173.901 174.600 -0.056 0.000 1.031 113 S CA 1.579 59.907 58.200 0.213 0.000 0.993 113 S CB -1.465 61.879 63.200 0.239 0.000 0.859 113 S HN 0.801 nan 8.310 nan 0.000 0.453 114 P HA -0.083 nan 4.420 nan 0.000 0.217 114 P C 0.487 177.479 177.300 -0.514 0.000 1.150 114 P CA 1.533 64.220 63.100 -0.688 0.000 0.832 114 P CB -0.373 30.624 31.700 -1.170 0.000 0.787 115 H N -1.670 117.352 119.070 -0.081 0.000 2.594 115 H HA 0.159 4.715 4.556 0.001 0.000 0.279 115 H C 2.170 177.458 175.328 -0.068 0.000 1.042 115 H CA -0.324 55.680 56.048 -0.075 0.000 1.177 115 H CB 0.128 29.855 29.762 -0.059 0.000 1.524 115 H HN 0.026 nan 8.280 nan 0.000 0.537 116 Q N 1.298 121.120 119.800 0.036 0.000 2.096 116 Q HA -0.147 4.194 4.340 0.002 0.000 0.208 116 Q C 2.221 178.197 176.000 -0.040 0.000 0.993 116 Q CA 1.973 57.777 55.803 0.002 0.000 0.862 116 Q CB -0.464 28.217 28.738 -0.095 0.000 0.915 116 Q HN 0.620 nan 8.270 nan 0.000 0.416 117 G N -0.182 108.586 108.800 -0.052 0.000 2.498 117 G HA2 -0.071 3.890 3.960 0.002 0.000 0.219 117 G HA3 -0.071 3.890 3.960 0.002 0.000 0.219 117 G C 1.183 176.067 174.900 -0.028 0.000 1.119 117 G CA 0.799 45.868 45.100 -0.051 0.000 0.766 117 G HN 0.488 nan 8.290 nan 0.000 0.552 118 A N -0.784 122.032 122.820 -0.006 0.000 2.345 118 A HA 0.541 4.862 4.320 0.002 0.000 0.225 118 A C 1.703 179.270 177.584 -0.028 0.000 1.243 118 A CA 1.065 53.094 52.037 -0.013 0.000 0.875 118 A CB -0.111 18.885 19.000 -0.006 0.000 0.929 118 A HN 1.428 nan 8.150 nan 0.000 0.502 119 G N -1.267 107.519 108.800 -0.024 0.000 2.192 119 G HA2 -0.173 3.788 3.960 0.002 0.000 0.193 119 G HA3 -0.173 3.788 3.960 0.002 0.000 0.193 119 G C 0.193 175.092 174.900 -0.003 0.000 0.999 119 G CA -0.010 45.078 45.100 -0.019 0.000 0.659 119 G HN 0.287 nan 8.290 nan 0.000 0.503 120 M N 1.798 121.385 119.600 -0.022 0.000 2.974 120 M HA 0.350 4.831 4.480 0.002 0.000 0.301 120 M C 0.431 176.878 176.300 0.246 0.000 1.409 120 M CA 0.445 55.719 55.300 -0.045 0.000 1.515 120 M CB -0.045 32.308 32.600 -0.411 0.000 1.163 120 M HN 0.450 nan 8.290 nan 0.000 0.520 121 K N 0.517 121.057 120.400 0.232 0.000 2.642 121 K HA 0.883 5.205 4.320 0.002 0.000 0.290 121 K C -1.038 175.308 176.600 -0.423 0.000 1.006 121 K CA -1.108 55.148 56.287 -0.050 0.000 0.869 121 K CB 1.676 34.159 32.500 -0.028 0.000 1.499 121 K HN 0.418 nan 8.250 nan 0.000 0.403 122 G N 0.171 108.367 108.800 -1.006 0.000 2.430 122 G HA2 0.465 4.426 3.960 0.002 0.000 0.300 122 G HA3 0.465 4.426 3.960 0.002 0.000 0.300 122 G C -1.289 173.226 174.900 -0.642 0.000 1.330 122 G CA -0.323 44.257 45.100 -0.866 0.000 0.813 122 G HN 0.862 nan 8.290 nan 0.000 0.487 123 T N -1.798 112.699 114.554 -0.096 0.000 2.922 123 T HA 0.723 5.074 4.350 0.002 0.000 0.285 123 T C -0.322 174.594 174.700 0.359 0.000 1.005 123 T CA -0.595 61.566 62.100 0.103 0.000 1.061 123 T CB 1.799 70.719 68.868 0.087 0.000 1.007 123 T HN 1.074 nan 8.240 nan 0.000 0.502 124 L N 1.672 123.086 121.223 0.318 0.000 2.409 124 L HA 0.676 5.017 4.340 0.002 0.000 0.272 124 L C -1.142 175.867 176.870 0.231 0.000 0.980 124 L CA -0.339 54.678 54.840 0.296 0.000 0.826 124 L CB 2.100 44.356 42.059 0.329 0.000 1.268 124 L HN 0.958 nan 8.230 nan 0.000 0.407 125 T N 5.259 119.896 114.554 0.139 0.000 2.879 125 T HA 0.350 4.701 4.350 0.002 0.000 0.290 125 T C -0.620 174.110 174.700 0.051 0.000 0.993 125 T CA -0.443 61.731 62.100 0.124 0.000 0.975 125 T CB 1.829 70.751 68.868 0.090 0.000 0.981 125 T HN 0.492 nan 8.240 nan 0.000 0.439 126 L N 3.119 124.386 121.223 0.073 0.000 2.369 126 L HA 0.516 4.858 4.340 0.002 0.000 0.279 126 L C 0.699 177.587 176.870 0.030 0.000 1.108 126 L CA -0.180 54.674 54.840 0.023 0.000 0.852 126 L CB 0.005 42.094 42.059 0.050 0.000 1.169 126 L HN 0.894 nan 8.230 nan 0.000 0.452 127 K N 0.000 120.406 120.400 0.009 0.000 2.780 127 K HA 0.000 4.321 4.320 0.002 0.000 0.191 127 K CA 0.000 56.297 56.287 0.017 0.000 0.838 127 K CB 0.000 32.508 32.500 0.013 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543