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 1azr_1_D DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHDWVL 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 0.000 177.518 177.584 -0.110 0.000 1.274 1 A CA 0.000 51.972 52.037 -0.109 0.000 0.836 1 A CB 0.000 18.906 19.000 -0.157 0.000 0.831 2 Q N 0.443 120.172 119.800 -0.117 0.000 2.241 2 Q HA 0.553 4.893 4.340 0.001 0.000 0.254 2 Q C 0.364 176.262 176.000 -0.169 0.000 0.917 2 Q CA 0.749 56.495 55.803 -0.095 0.000 0.919 2 Q CB 0.693 29.389 28.738 -0.070 0.000 1.237 2 Q HN 1.603 nan 8.270 nan 0.000 0.434 3 c N 2.590 121.110 118.600 -0.133 0.000 4.056 3 c HA -0.120 4.451 4.570 0.001 0.000 0.298 3 c C -0.032 173.585 174.090 -0.788 0.000 1.456 3 c CA 0.818 57.006 56.329 -0.234 0.000 2.037 3 c CB -3.319 39.121 42.510 -0.118 0.000 1.295 3 c HN 0.794 nan 8.230 nan 0.000 0.733 4 S N -2.771 112.399 115.700 -0.883 0.000 2.587 4 S HA 0.822 5.293 4.470 0.001 0.000 0.269 4 S C -1.072 173.152 174.600 -0.626 0.000 1.154 4 S CA -0.228 57.385 58.200 -0.979 0.000 0.824 4 S CB 2.092 64.961 63.200 -0.551 0.000 1.118 4 S HN 1.458 nan 8.310 nan 0.000 0.462 5 V N 0.149 119.763 119.914 -0.500 0.000 3.120 5 V HA 0.684 4.805 4.120 0.001 0.000 0.303 5 V C -2.211 173.723 176.094 -0.267 0.000 1.238 5 V CA -0.605 61.539 62.300 -0.260 0.000 1.008 5 V CB 2.376 34.132 31.823 -0.111 0.000 1.064 5 V HN 1.066 nan 8.190 nan 0.000 0.434 6 D N 3.734 124.024 120.400 -0.184 0.000 2.278 6 D HA 0.693 5.333 4.640 0.001 0.000 0.245 6 D C -0.722 175.498 176.300 -0.132 0.000 1.052 6 D CA 0.102 54.006 54.000 -0.161 0.000 0.834 6 D CB 2.184 42.918 40.800 -0.110 0.000 1.194 6 D HN 0.697 nan 8.370 nan 0.000 0.481 7 I N 0.845 121.331 120.570 -0.140 0.000 2.865 7 I HA 0.364 4.535 4.170 0.001 0.000 0.302 7 I C -1.587 174.538 176.117 0.014 0.000 1.140 7 I CA -0.533 60.715 61.300 -0.086 0.000 1.021 7 I CB 1.703 39.565 38.000 -0.229 0.000 1.233 7 I HN 0.225 nan 8.210 nan 0.000 0.427 8 Q N 4.381 124.239 119.800 0.098 0.000 2.321 8 Q HA 0.519 4.859 4.340 0.001 0.000 0.270 8 Q C -0.703 175.411 176.000 0.190 0.000 1.032 8 Q CA -0.840 55.041 55.803 0.130 0.000 0.784 8 Q CB 2.271 31.060 28.738 0.085 0.000 1.264 8 Q HN 0.821 nan 8.270 nan 0.000 0.448 9 G N 2.181 111.063 108.800 0.138 0.000 2.347 9 G HA2 0.335 4.295 3.960 0.001 0.000 0.314 9 G HA3 0.335 4.295 3.960 0.001 0.000 0.314 9 G C -0.288 174.462 174.900 -0.249 0.000 1.126 9 G CA -0.363 44.643 45.100 -0.157 0.000 0.929 9 G HN 0.630 nan 8.290 nan 0.000 0.441 10 N N 0.788 119.355 118.700 -0.221 0.000 2.566 10 N HA 0.238 4.979 4.740 0.001 0.000 0.299 10 N C 0.103 175.585 175.510 -0.046 0.000 1.277 10 N CA -0.847 52.140 53.050 -0.105 0.000 0.965 10 N CB 0.906 39.371 38.487 -0.037 0.000 1.142 10 N HN 0.150 nan 8.380 nan 0.000 0.596 11 D N -1.308 119.117 120.400 0.040 0.000 2.340 11 D HA 0.007 4.648 4.640 0.001 0.000 0.220 11 D C 0.143 176.447 176.300 0.006 0.000 1.039 11 D CA 0.538 54.581 54.000 0.071 0.000 0.866 11 D CB 0.076 40.931 40.800 0.091 0.000 0.913 11 D HN 0.530 nan 8.370 nan 0.000 0.523 12 Q N -0.185 119.594 119.800 -0.036 0.000 2.188 12 Q HA 0.230 4.571 4.340 0.001 0.000 0.212 12 Q C 0.037 175.962 176.000 -0.125 0.000 0.846 12 Q CA -0.227 55.541 55.803 -0.059 0.000 0.989 12 Q CB 0.296 29.009 28.738 -0.042 0.000 1.114 12 Q HN 0.180 nan 8.270 nan 0.000 0.488 13 M N 0.797 120.279 119.600 -0.195 0.000 2.353 13 M HA -0.262 4.218 4.480 0.001 0.000 0.202 13 M C -1.044 175.030 176.300 -0.377 0.000 0.434 13 M CA 0.982 56.059 55.300 -0.371 0.000 0.477 13 M CB -1.343 31.014 32.600 -0.406 0.000 1.592 13 M HN 0.164 nan 8.290 nan 0.000 0.895 14 Q N -0.416 119.183 119.800 -0.336 0.000 2.356 14 Q HA 0.698 5.039 4.340 0.001 0.000 0.270 14 Q C -0.846 175.027 176.000 -0.213 0.000 1.058 14 Q CA -0.774 54.893 55.803 -0.227 0.000 0.802 14 Q CB 1.983 30.665 28.738 -0.094 0.000 1.303 14 Q HN 0.165 nan 8.270 nan 0.000 0.444 15 F N 1.939 121.846 119.950 -0.072 0.000 2.377 15 F HA 0.154 4.682 4.527 0.001 0.000 0.328 15 F C 1.431 177.249 175.800 0.029 0.000 1.094 15 F CA -0.996 57.004 58.000 -0.002 0.000 1.093 15 F CB 0.774 39.862 39.000 0.147 0.000 1.214 15 F HN 0.584 nan 8.300 nan 0.000 0.518 16 N N -0.495 118.354 118.700 0.248 0.000 2.449 16 N HA -0.033 4.707 4.740 0.001 0.000 0.191 16 N C 0.026 175.625 175.510 0.149 0.000 1.161 16 N CA 0.302 53.440 53.050 0.146 0.000 0.863 16 N CB 0.091 38.634 38.487 0.094 0.000 0.980 16 N HN 0.495 nan 8.380 nan 0.000 0.458 17 T N -0.836 113.841 114.554 0.205 0.000 2.900 17 T HA 0.417 4.767 4.350 0.001 0.000 0.303 17 T C -0.583 174.292 174.700 0.290 0.000 1.142 17 T CA -0.761 61.456 62.100 0.195 0.000 1.007 17 T CB 0.946 69.905 68.868 0.152 0.000 1.156 17 T HN 0.161 nan 8.240 nan 0.000 0.490 18 N N 1.029 119.866 118.700 0.228 0.000 2.227 18 N HA 0.518 5.259 4.740 0.001 0.000 0.196 18 N C -0.206 175.417 175.510 0.189 0.000 1.142 18 N CA -0.432 52.728 53.050 0.182 0.000 0.887 18 N CB 1.153 39.697 38.487 0.095 0.000 1.022 18 N HN 0.644 nan 8.380 nan 0.000 0.500 19 A N 0.742 123.719 122.820 0.261 0.000 2.549 19 A HA 0.739 5.060 4.320 0.001 0.000 0.297 19 A C -1.584 176.171 177.584 0.285 0.000 1.061 19 A CA -0.484 51.710 52.037 0.261 0.000 0.690 19 A CB 1.385 20.473 19.000 0.146 0.000 1.287 19 A HN 0.046 nan 8.150 nan 0.000 0.402 20 I N 1.372 122.118 120.570 0.293 0.000 2.619 20 I HA 0.516 4.686 4.170 0.001 0.000 0.292 20 I C -0.041 176.147 176.117 0.117 0.000 1.100 20 I CA -0.505 60.915 61.300 0.199 0.000 1.043 20 I CB 2.900 41.019 38.000 0.198 0.000 1.239 20 I HN 0.821 nan 8.210 nan 0.000 0.420 21 T N 2.440 117.033 114.554 0.066 0.000 2.885 21 T HA 0.773 5.123 4.350 0.001 0.000 0.285 21 T C -0.704 173.935 174.700 -0.102 0.000 1.019 21 T CA -0.784 61.322 62.100 0.010 0.000 1.010 21 T CB 2.120 71.013 68.868 0.041 0.000 1.022 21 T HN 0.196 nan 8.240 nan 0.000 0.466 22 V N 2.206 122.013 119.914 -0.178 0.000 2.483 22 V HA 0.363 4.483 4.120 0.001 0.000 0.297 22 V C -0.381 175.657 176.094 -0.093 0.000 1.027 22 V CA -0.888 61.211 62.300 -0.335 0.000 0.855 22 V CB 1.601 33.089 31.823 -0.557 0.000 0.995 22 V HN 1.050 nan 8.190 nan 0.000 0.424 23 D N 3.364 123.767 120.400 0.004 0.000 2.417 23 D HA 0.048 4.689 4.640 0.001 0.000 0.250 23 D C 1.020 177.326 176.300 0.010 0.000 1.166 23 D CA 0.196 54.212 54.000 0.026 0.000 0.881 23 D CB 1.310 42.142 40.800 0.054 0.000 1.164 23 D HN 0.558 nan 8.370 nan 0.000 0.467 24 K N 1.419 121.824 120.400 0.008 0.000 2.360 24 K HA -0.070 4.250 4.320 0.001 0.000 0.201 24 K C 1.437 178.043 176.600 0.010 0.000 1.046 24 K CA 0.821 57.113 56.287 0.008 0.000 0.945 24 K CB 0.227 32.735 32.500 0.013 0.000 0.750 24 K HN 0.260 nan 8.250 nan 0.000 0.464 25 S N -0.174 115.533 115.700 0.012 0.000 2.461 25 S HA 0.002 4.472 4.470 0.001 0.000 0.228 25 S C 0.652 175.256 174.600 0.007 0.000 1.005 25 S CA 0.039 58.245 58.200 0.009 0.000 0.942 25 S CB -0.135 63.070 63.200 0.009 0.000 0.776 25 S HN 0.288 nan 8.310 nan 0.000 0.514 26 c N 3.093 121.702 118.600 0.015 0.000 2.644 26 c HA 0.206 4.776 4.570 0.001 0.000 0.417 26 c C 1.944 176.031 174.090 -0.005 0.000 1.304 26 c CA -0.474 55.862 56.329 0.013 0.000 2.035 26 c CB 0.332 42.878 42.510 0.060 0.000 2.673 26 c HN 0.486 nan 8.230 nan 0.000 0.602 27 K N 0.977 121.364 120.400 -0.021 0.000 2.211 27 K HA 0.071 4.392 4.320 0.001 0.000 0.201 27 K C 0.435 177.006 176.600 -0.047 0.000 1.052 27 K CA 1.077 57.349 56.287 -0.025 0.000 0.973 27 K CB 0.255 32.740 32.500 -0.025 0.000 0.766 27 K HN 0.777 nan 8.250 nan 0.000 0.466 28 Q N -0.941 118.812 119.800 -0.079 0.000 2.495 28 Q HA 0.364 4.704 4.340 0.001 0.000 0.287 28 Q C -1.834 174.055 176.000 -0.184 0.000 1.078 28 Q CA -0.852 54.859 55.803 -0.153 0.000 0.793 28 Q CB 2.252 30.903 28.738 -0.145 0.000 1.459 28 Q HN 0.017 nan 8.270 nan 0.000 0.422 29 F N -0.026 119.556 119.950 -0.613 0.000 2.578 29 F HA 0.531 5.059 4.527 0.001 0.000 0.311 29 F C -1.071 174.343 175.800 -0.644 0.000 1.094 29 F CA -0.206 57.421 58.000 -0.621 0.000 0.923 29 F CB 2.294 40.860 39.000 -0.724 0.000 1.230 29 F HN 0.353 nan 8.300 nan 0.000 0.450 30 T N 4.565 118.668 114.554 -0.751 0.000 2.829 30 T HA 0.680 5.030 4.350 0.001 0.000 0.280 30 T C -1.209 173.149 174.700 -0.571 0.000 0.999 30 T CA -0.594 61.198 62.100 -0.515 0.000 0.983 30 T CB 1.762 70.381 68.868 -0.415 0.000 0.968 30 T HN 0.345 nan 8.240 nan 0.000 0.446 31 V N 3.919 123.577 119.914 -0.426 0.000 2.604 31 V HA 0.533 4.654 4.120 0.001 0.000 0.305 31 V C -0.602 175.246 176.094 -0.410 0.000 1.043 31 V CA -1.006 60.956 62.300 -0.565 0.000 0.888 31 V CB 1.926 33.106 31.823 -1.071 0.000 0.995 31 V HN 0.817 nan 8.190 nan 0.000 0.429 32 N N 4.002 122.490 118.700 -0.353 0.000 2.531 32 N HA 0.439 5.180 4.740 0.001 0.000 0.268 32 N C -1.268 174.135 175.510 -0.180 0.000 1.023 32 N CA -0.391 52.527 53.050 -0.220 0.000 0.896 32 N CB 2.633 41.012 38.487 -0.180 0.000 1.233 32 N HN 0.555 nan 8.380 nan 0.000 0.512 33 L N 2.280 123.434 121.223 -0.114 0.000 2.282 33 L HA 0.556 4.897 4.340 0.001 0.000 0.288 33 L C 0.054 176.956 176.870 0.053 0.000 1.033 33 L CA -0.149 54.678 54.840 -0.020 0.000 0.807 33 L CB 1.086 43.172 42.059 0.045 0.000 1.209 33 L HN 0.525 nan 8.230 nan 0.000 0.423 34 S N 2.709 118.459 115.700 0.085 0.000 2.638 34 S HA 0.555 5.025 4.470 0.001 0.000 0.302 34 S C -0.856 173.872 174.600 0.214 0.000 1.096 34 S CA -0.685 57.587 58.200 0.121 0.000 0.953 34 S CB 1.465 64.709 63.200 0.073 0.000 1.107 34 S HN 0.771 nan 8.310 nan 0.000 0.503 35 H N 2.195 121.327 119.070 0.103 0.000 2.791 35 H HA 0.495 5.052 4.556 0.001 0.000 0.272 35 H C -2.899 172.479 175.328 0.083 0.000 1.188 35 H CA -2.136 53.991 56.048 0.131 0.000 1.436 35 H CB 0.954 30.798 29.762 0.136 0.000 1.467 35 H HN 0.470 nan 8.280 nan 0.000 0.500 36 P HA 0.276 nan 4.420 nan 0.000 0.271 36 P C 0.540 177.990 177.300 0.250 0.000 1.238 36 P CA 0.923 64.138 63.100 0.192 0.000 0.794 36 P CB 0.997 32.765 31.700 0.113 0.000 0.959 37 G N 1.298 110.180 108.800 0.136 0.000 2.582 37 G HA2 -0.196 3.764 3.960 0.001 0.000 0.222 37 G HA3 -0.196 3.764 3.960 0.001 0.000 0.222 37 G C 0.082 175.017 174.900 0.057 0.000 1.311 37 G CA 0.107 45.273 45.100 0.110 0.000 0.915 37 G HN 0.521 nan 8.290 nan 0.000 0.528 38 N N -0.722 118.002 118.700 0.040 0.000 2.197 38 N HA 0.296 5.037 4.740 0.001 0.000 0.201 38 N C 0.604 176.099 175.510 -0.026 0.000 1.148 38 N CA -0.202 52.847 53.050 -0.001 0.000 0.883 38 N CB 0.505 38.996 38.487 0.006 0.000 1.012 38 N HN 0.468 nan 8.380 nan 0.000 0.507 39 L N 2.747 123.964 121.223 -0.010 0.000 2.349 39 L HA 0.361 4.702 4.340 0.001 0.000 0.275 39 L C -1.938 174.863 176.870 -0.117 0.000 1.115 39 L CA -1.708 53.113 54.840 -0.031 0.000 0.820 39 L CB 0.513 42.583 42.059 0.018 0.000 1.135 39 L HN -0.073 nan 8.230 nan 0.000 0.445 40 P HA 0.043 nan 4.420 nan 0.000 0.274 40 P C 0.105 177.347 177.300 -0.097 0.000 1.256 40 P CA -0.546 62.496 63.100 -0.097 0.000 0.795 40 P CB 1.126 32.800 31.700 -0.044 0.000 1.038 41 K N 1.273 121.630 120.400 -0.071 0.000 2.044 41 K HA -0.201 4.119 4.320 0.001 0.000 0.210 41 K C 1.677 178.307 176.600 0.050 0.000 1.049 41 K CA 2.170 58.441 56.287 -0.027 0.000 0.927 41 K CB -0.512 32.000 32.500 0.019 0.000 0.713 41 K HN 0.506 nan 8.250 nan 0.000 0.443 42 N N 0.374 119.134 118.700 0.100 0.000 2.381 42 N HA -0.114 4.627 4.740 0.001 0.000 0.182 42 N C 1.582 177.222 175.510 0.217 0.000 1.025 42 N CA 1.143 54.318 53.050 0.207 0.000 0.888 42 N CB -0.313 38.256 38.487 0.137 0.000 0.965 42 N HN 0.060 nan 8.380 nan 0.000 0.438 43 V N -0.477 119.473 119.914 0.060 0.000 2.685 43 V HA 0.173 4.293 4.120 0.001 0.000 0.244 43 V C 1.146 177.145 176.094 -0.158 0.000 1.054 43 V CA 1.035 63.352 62.300 0.028 0.000 1.076 43 V CB -0.265 31.567 31.823 0.015 0.000 0.725 43 V HN 0.315 nan 8.190 nan 0.000 0.467 44 M N 0.555 119.968 119.600 -0.312 0.000 4.045 44 M HA 0.488 4.968 4.480 0.001 0.000 0.498 44 M C 0.237 176.171 176.300 -0.610 0.000 1.896 44 M CA -0.345 54.710 55.300 -0.410 0.000 0.626 44 M CB 0.261 32.802 32.600 -0.098 0.000 1.458 44 M HN 0.133 nan 8.290 nan 0.000 0.556 45 G N 0.790 109.141 108.800 -0.748 0.000 2.491 45 G HA2 0.408 4.368 3.960 0.001 0.000 0.238 45 G HA3 0.408 4.368 3.960 0.001 0.000 0.238 45 G C -0.859 173.837 174.900 -0.340 0.000 1.277 45 G CA 0.044 44.928 45.100 -0.361 0.000 0.851 45 G HN 0.620 nan 8.290 nan 0.000 0.573 46 H N 0.600 119.795 119.070 0.208 0.000 2.806 46 H HA 0.420 4.977 4.556 0.001 0.000 0.367 46 H C -0.757 174.758 175.328 0.311 0.000 1.136 46 H CA -0.866 55.325 56.048 0.239 0.000 1.178 46 H CB 2.430 32.287 29.762 0.158 0.000 1.718 46 H HN 0.715 nan 8.280 nan 0.000 0.540 47 D N 0.254 120.955 120.400 0.501 0.000 2.559 47 D HA 0.202 4.842 4.640 0.001 0.000 0.250 47 D C -0.959 175.662 176.300 0.535 0.000 1.135 47 D CA -0.876 53.392 54.000 0.448 0.000 0.955 47 D CB 1.745 42.758 40.800 0.356 0.000 1.442 47 D HN 0.475 nan 8.370 nan 0.000 0.471 48 W N 1.539 122.979 121.300 0.234 0.000 2.424 48 W HA 0.562 5.223 4.660 0.001 0.000 0.318 48 W C -1.855 174.671 176.519 0.010 0.000 1.016 48 W CA -0.475 56.941 57.345 0.119 0.000 1.268 48 W CB 1.206 30.651 29.460 -0.026 0.000 1.297 48 W HN 0.266 nan 8.180 nan 0.000 0.428 49 V N 7.184 126.794 119.914 -0.508 0.000 2.715 49 V HA 0.520 4.641 4.120 0.001 0.000 0.310 49 V C -0.891 174.517 176.094 -1.143 0.000 1.054 49 V CA -1.098 60.837 62.300 -0.608 0.000 0.928 49 V CB 1.656 33.152 31.823 -0.545 0.000 1.007 49 V HN 0.414 nan 8.190 nan 0.000 0.437 50 L N 4.099 124.873 121.223 -0.749 0.000 2.346 50 L HA 0.926 5.267 4.340 0.001 0.000 0.276 50 L C -0.064 176.693 176.870 -0.189 0.000 1.006 50 L CA 0.564 55.062 54.840 -0.571 0.000 0.817 50 L CB 1.951 43.702 42.059 -0.513 0.000 1.272 50 L HN 0.959 nan 8.230 nan 0.000 0.421 51 S N 0.476 116.198 115.700 0.037 0.000 2.672 51 S HA 0.614 5.085 4.470 0.001 0.000 0.271 51 S C -0.497 174.253 174.600 0.251 0.000 1.171 51 S CA -0.308 57.993 58.200 0.168 0.000 0.817 51 S CB 0.769 64.100 63.200 0.218 0.000 1.150 51 S HN 0.858 nan 8.310 nan 0.000 0.478 52 T N -0.980 113.684 114.554 0.183 0.000 2.856 52 T HA 0.550 4.901 4.350 0.001 0.000 0.306 52 T C 1.609 176.305 174.700 -0.007 0.000 1.062 52 T CA -0.184 61.922 62.100 0.011 0.000 1.083 52 T CB 0.402 69.241 68.868 -0.049 0.000 0.984 52 T HN 1.386 nan 8.240 nan 0.000 0.542 53 A N 1.642 124.414 122.820 -0.081 0.000 2.019 53 A HA 0.160 4.480 4.320 0.001 0.000 0.219 53 A C 2.611 180.155 177.584 -0.065 0.000 1.164 53 A CA 1.616 53.617 52.037 -0.061 0.000 0.644 53 A CB -1.420 17.531 19.000 -0.083 0.000 0.805 53 A HN 1.224 nan 8.150 nan 0.000 0.449 54 A N -0.251 122.530 122.820 -0.065 0.000 1.933 54 A HA -0.133 4.188 4.320 0.001 0.000 0.218 54 A C 1.547 179.103 177.584 -0.046 0.000 1.175 54 A CA 1.777 53.781 52.037 -0.055 0.000 0.628 54 A CB -0.323 18.648 19.000 -0.049 0.000 0.814 54 A HN 0.421 nan 8.150 nan 0.000 0.444 55 D N -1.334 119.051 120.400 -0.025 0.000 2.339 55 D HA 0.051 4.692 4.640 0.001 0.000 0.217 55 D C 1.639 177.916 176.300 -0.039 0.000 1.050 55 D CA 0.211 54.203 54.000 -0.012 0.000 0.856 55 D CB -0.081 40.736 40.800 0.029 0.000 0.922 55 D HN 0.523 nan 8.370 nan 0.000 0.518 56 M N 0.297 119.841 119.600 -0.093 0.000 2.073 56 M HA -0.303 4.178 4.480 0.001 0.000 0.258 56 M C 2.032 178.115 176.300 -0.362 0.000 1.070 56 M CA 1.703 56.822 55.300 -0.302 0.000 1.103 56 M CB 0.141 32.505 32.600 -0.393 0.000 1.321 56 M HN -0.169 nan 8.290 nan 0.000 0.405 57 Q N 0.127 119.782 119.800 -0.242 0.000 2.084 57 Q HA -0.076 4.264 4.340 0.001 0.000 0.202 57 Q C 1.881 177.801 176.000 -0.132 0.000 0.978 57 Q CA 2.301 57.988 55.803 -0.193 0.000 0.844 57 Q CB -0.970 27.686 28.738 -0.136 0.000 0.898 57 Q HN 0.706 nan 8.270 nan 0.000 0.426 58 G N -0.933 107.814 108.800 -0.089 0.000 2.432 58 G HA2 -0.177 3.783 3.960 0.001 0.000 0.219 58 G HA3 -0.177 3.783 3.960 0.001 0.000 0.219 58 G C 1.444 176.325 174.900 -0.031 0.000 1.135 58 G CA 0.900 45.971 45.100 -0.050 0.000 0.767 58 G HN 0.306 nan 8.290 nan 0.000 0.550 59 V N 0.333 120.232 119.914 -0.026 0.000 2.307 59 V HA -0.149 3.972 4.120 0.001 0.000 0.245 59 V C 2.992 179.103 176.094 0.028 0.000 1.045 59 V CA 1.397 63.722 62.300 0.041 0.000 1.024 59 V CB -0.206 31.710 31.823 0.155 0.000 0.651 59 V HN 0.246 nan 8.190 nan 0.000 0.449 60 V N -0.333 119.537 119.914 -0.073 0.000 2.295 60 V HA -0.269 3.851 4.120 0.001 0.000 0.246 60 V C 2.576 178.647 176.094 -0.039 0.000 1.049 60 V CA 2.658 64.920 62.300 -0.062 0.000 1.024 60 V CB -0.888 30.824 31.823 -0.184 0.000 0.648 60 V HN 0.607 nan 8.190 nan 0.000 0.447 61 T N -0.154 114.368 114.554 -0.053 0.000 2.607 61 T HA -0.232 4.118 4.350 0.001 0.000 0.267 61 T C 1.663 176.355 174.700 -0.013 0.000 1.049 61 T CA 1.931 64.009 62.100 -0.038 0.000 1.162 61 T CB -0.465 68.378 68.868 -0.042 0.000 0.863 61 T HN 0.461 nan 8.240 nan 0.000 0.424 62 D N 0.578 120.976 120.400 -0.004 0.000 2.218 62 D HA -0.019 4.622 4.640 0.001 0.000 0.204 62 D C 2.254 178.571 176.300 0.029 0.000 0.976 62 D CA 1.051 55.057 54.000 0.010 0.000 0.853 62 D CB -0.755 40.051 40.800 0.010 0.000 0.939 62 D HN 0.493 nan 8.370 nan 0.000 0.481 63 G N 0.805 109.632 108.800 0.046 0.000 2.433 63 G HA2 -0.268 3.693 3.960 0.001 0.000 0.216 63 G HA3 -0.268 3.693 3.960 0.001 0.000 0.216 63 G C 1.545 176.526 174.900 0.134 0.000 1.186 63 G CA 0.657 45.811 45.100 0.090 0.000 0.779 63 G HN 0.209 nan 8.290 nan 0.000 0.543 64 M N 0.905 120.547 119.600 0.070 0.000 2.108 64 M HA -0.051 4.429 4.480 0.001 0.000 0.261 64 M C 2.759 179.117 176.300 0.096 0.000 1.066 64 M CA 1.784 57.115 55.300 0.052 0.000 1.107 64 M CB -0.157 32.407 32.600 -0.061 0.000 1.356 64 M HN 0.296 nan 8.290 nan 0.000 0.406 65 A N -0.735 122.113 122.820 0.046 0.000 2.019 65 A HA -0.118 4.202 4.320 0.001 0.000 0.219 65 A C 2.053 179.653 177.584 0.027 0.000 1.164 65 A CA 2.018 54.072 52.037 0.029 0.000 0.644 65 A CB -0.665 18.342 19.000 0.011 0.000 0.805 65 A HN 0.618 nan 8.150 nan 0.000 0.449 66 S N -1.144 114.577 115.700 0.035 0.000 2.436 66 S HA 0.365 4.836 4.470 0.001 0.000 0.228 66 S C 1.203 175.767 174.600 -0.060 0.000 1.014 66 S CA 0.697 58.893 58.200 -0.007 0.000 0.950 66 S CB -0.529 62.666 63.200 -0.008 0.000 0.784 66 S HN 1.724 nan 8.310 nan 0.000 0.504 67 G N 1.143 109.914 108.800 -0.047 0.000 2.787 67 G HA2 -0.154 3.806 3.960 0.001 0.000 0.685 67 G HA3 -0.154 3.806 3.960 0.001 0.000 0.685 67 G C 0.199 174.653 174.900 -0.743 0.000 1.437 67 G CA -0.307 44.649 45.100 -0.240 0.000 0.872 67 G HN 0.384 nan 8.290 nan 0.000 0.566 68 L N 0.467 121.037 121.223 -1.089 0.000 2.255 68 L HA -0.341 4.000 4.340 0.001 0.000 0.236 68 L C 2.831 179.419 176.870 -0.470 0.000 1.129 68 L CA 3.780 58.097 54.840 -0.873 0.000 0.853 68 L CB -0.576 41.290 42.059 -0.322 0.000 0.942 68 L HN 0.978 nan 8.230 nan 0.000 0.451 69 D N -1.039 119.189 120.400 -0.287 0.000 2.144 69 D HA -0.238 4.403 4.640 0.001 0.000 0.199 69 D C 1.380 177.595 176.300 -0.141 0.000 0.984 69 D CA 1.710 55.614 54.000 -0.159 0.000 0.834 69 D CB -0.460 40.276 40.800 -0.106 0.000 0.955 69 D HN 0.512 nan 8.370 nan 0.000 0.465 70 K N 0.428 120.724 120.400 -0.173 0.000 2.596 70 K HA 0.040 4.361 4.320 0.001 0.000 0.211 70 K C -0.583 175.954 176.600 -0.105 0.000 1.046 70 K CA -0.147 56.076 56.287 -0.107 0.000 1.202 70 K CB 0.309 32.760 32.500 -0.082 0.000 0.925 70 K HN -0.127 nan 8.250 nan 0.000 0.486 71 D N 0.321 120.634 120.400 -0.145 0.000 2.751 71 D HA -0.218 4.423 4.640 0.001 0.000 0.233 71 D C -0.890 175.439 176.300 0.048 0.000 1.149 71 D CA 0.853 54.825 54.000 -0.047 0.000 0.682 71 D CB -1.516 39.316 40.800 0.053 0.000 1.068 71 D HN 0.359 nan 8.370 nan 0.000 0.429 72 Y N -2.576 117.727 120.300 0.005 0.000 3.225 72 Y HA -0.272 4.278 4.550 0.001 0.000 0.211 72 Y C 0.465 176.360 175.900 -0.008 0.000 1.223 72 Y CA 0.573 58.662 58.100 -0.017 0.000 1.284 72 Y CB -1.321 37.120 38.460 -0.032 0.000 1.367 72 Y HN 0.376 nan 8.280 nan 0.000 0.566 73 L N 0.137 121.389 121.223 0.049 0.000 2.408 73 L HA 0.363 4.703 4.340 0.001 0.000 0.268 73 L C 0.189 177.048 176.870 -0.018 0.000 0.986 73 L CA -1.198 53.641 54.840 -0.003 0.000 0.820 73 L CB 2.233 44.217 42.059 -0.125 0.000 1.303 73 L HN 0.037 nan 8.230 nan 0.000 0.411 74 K N 3.927 124.324 120.400 -0.005 0.000 2.379 74 K HA 0.256 4.576 4.320 0.001 0.000 0.284 74 K C -2.299 174.294 176.600 -0.012 0.000 1.044 74 K CA -1.269 55.016 56.287 -0.004 0.000 0.974 74 K CB 0.852 33.357 32.500 0.008 0.000 0.962 74 K HN 0.193 nan 8.250 nan 0.000 0.474 75 P HA -0.055 nan 4.420 nan 0.000 0.262 75 P C -1.001 176.309 177.300 0.017 0.000 1.182 75 P CA 0.498 63.602 63.100 0.006 0.000 0.761 75 P CB 0.413 32.117 31.700 0.007 0.000 0.795 76 D N -0.613 119.806 120.400 0.032 0.000 3.059 76 D HA -0.184 4.457 4.640 0.001 0.000 0.220 76 D C 0.101 176.423 176.300 0.037 0.000 1.169 76 D CA 1.052 55.076 54.000 0.040 0.000 0.902 76 D CB -1.191 39.628 40.800 0.032 0.000 1.116 76 D HN 0.469 nan 8.370 nan 0.000 0.417 77 D N 0.511 120.930 120.400 0.032 0.000 2.451 77 D HA 0.058 4.698 4.640 0.001 0.000 0.254 77 D C 1.342 177.668 176.300 0.043 0.000 1.204 77 D CA 0.812 54.831 54.000 0.032 0.000 0.896 77 D CB 0.846 41.661 40.800 0.026 0.000 1.136 77 D HN 0.155 nan 8.370 nan 0.000 0.499 78 S N 4.114 119.837 115.700 0.039 0.000 2.423 78 S HA -0.161 4.310 4.470 0.001 0.000 0.231 78 S C 1.621 176.249 174.600 0.047 0.000 1.014 78 S CA 0.555 58.780 58.200 0.042 0.000 0.965 78 S CB -0.057 63.164 63.200 0.035 0.000 0.785 78 S HN 0.561 nan 8.310 nan 0.000 0.495 79 R N 0.673 121.202 120.500 0.049 0.000 2.276 79 R HA 0.218 4.559 4.340 0.001 0.000 0.203 79 R C -0.231 176.111 176.300 0.069 0.000 1.017 79 R CA 0.199 56.334 56.100 0.059 0.000 1.010 79 R CB -0.165 30.169 30.300 0.057 0.000 0.900 79 R HN 0.270 nan 8.270 nan 0.000 0.469 80 V N 1.731 121.684 119.914 0.066 0.000 2.432 80 V HA 0.076 4.196 4.120 0.001 0.000 0.271 80 V C 1.398 177.518 176.094 0.044 0.000 1.046 80 V CA 0.001 62.338 62.300 0.062 0.000 0.945 80 V CB 1.390 33.262 31.823 0.082 0.000 0.992 80 V HN 0.172 nan 8.190 nan 0.000 0.471 81 I N 3.389 123.951 120.570 -0.014 0.000 2.400 81 I HA 0.243 4.414 4.170 0.001 0.000 0.248 81 I C 1.027 177.075 176.117 -0.115 0.000 1.109 81 I CA 1.137 62.388 61.300 -0.081 0.000 1.425 81 I CB 0.155 38.050 38.000 -0.174 0.000 1.094 81 I HN 0.718 nan 8.210 nan 0.000 0.425 82 A N -0.020 122.732 122.820 -0.113 0.000 2.605 82 A HA 0.667 4.987 4.320 0.001 0.000 0.294 82 A C -1.458 176.201 177.584 0.126 0.000 1.062 82 A CA -0.448 51.566 52.037 -0.038 0.000 0.682 82 A CB 0.970 19.848 19.000 -0.203 0.000 1.278 82 A HN 0.484 nan 8.150 nan 0.000 0.410 83 H N -1.628 117.525 119.070 0.139 0.000 3.068 83 H HA 0.739 5.296 4.556 0.001 0.000 0.342 83 H C -0.179 175.272 175.328 0.205 0.000 1.284 83 H CA -0.128 56.029 56.048 0.181 0.000 1.181 83 H CB 0.619 30.432 29.762 0.085 0.000 1.898 83 H HN 0.931 nan 8.280 nan 0.000 0.540 84 T N -0.570 114.188 114.554 0.341 0.000 2.814 84 T HA 0.476 4.827 4.350 0.001 0.000 0.284 84 T C 0.198 175.104 174.700 0.343 0.000 0.998 84 T CA -0.969 61.272 62.100 0.235 0.000 0.935 84 T CB 0.891 69.902 68.868 0.238 0.000 1.167 84 T HN 0.698 nan 8.240 nan 0.000 0.545 85 K N -0.603 119.943 120.400 0.243 0.000 2.362 85 K HA 0.629 4.950 4.320 0.001 0.000 0.245 85 K C -0.604 176.137 176.600 0.235 0.000 1.040 85 K CA -0.931 55.498 56.287 0.236 0.000 0.961 85 K CB 0.114 32.709 32.500 0.157 0.000 1.252 85 K HN 0.375 nan 8.250 nan 0.000 0.503 86 L N 1.714 123.062 121.223 0.209 0.000 2.307 86 L HA 0.479 4.819 4.340 0.001 0.000 0.282 86 L C -0.751 176.229 176.870 0.184 0.000 1.051 86 L CA -0.137 54.844 54.840 0.235 0.000 0.804 86 L CB 0.643 42.855 42.059 0.255 0.000 1.197 86 L HN 0.609 nan 8.230 nan 0.000 0.431 87 I N 0.597 121.281 120.570 0.190 0.000 3.042 87 I HA 0.940 5.111 4.170 0.001 0.000 0.310 87 I C 0.003 176.165 176.117 0.076 0.000 1.117 87 I CA -0.790 60.589 61.300 0.132 0.000 1.003 87 I CB 1.969 40.062 38.000 0.155 0.000 1.228 87 I HN 0.613 nan 8.210 nan 0.000 0.443 88 G N 1.044 109.814 108.800 -0.050 0.000 2.820 88 G HA2 0.550 4.510 3.960 0.001 0.000 0.291 88 G HA3 0.550 4.510 3.960 0.001 0.000 0.291 88 G C -0.634 173.913 174.900 -0.589 0.000 1.323 88 G CA -0.666 44.269 45.100 -0.275 0.000 1.055 88 G HN 0.902 nan 8.290 nan 0.000 0.520 89 S N -1.277 113.908 115.700 -0.858 0.000 2.560 89 S HA 0.407 4.878 4.470 0.001 0.000 0.284 89 S C 1.428 175.900 174.600 -0.213 0.000 1.327 89 S CA 0.631 58.450 58.200 -0.635 0.000 1.055 89 S CB 0.944 63.924 63.200 -0.367 0.000 0.868 89 S HN 2.441 nan 8.310 nan 0.000 0.506 90 G N 1.441 110.196 108.800 -0.076 0.000 2.234 90 G HA2 -0.238 3.723 3.960 0.001 0.000 0.260 90 G HA3 -0.238 3.723 3.960 0.001 0.000 0.260 90 G C -0.007 174.889 174.900 -0.008 0.000 0.987 90 G CA 0.392 45.478 45.100 -0.024 0.000 0.625 90 G HN 0.779 nan 8.290 nan 0.000 0.532 91 E N -0.222 119.973 120.200 -0.008 0.000 2.602 91 E HA 0.671 5.021 4.350 0.001 0.000 0.255 91 E C 0.037 176.672 176.600 0.058 0.000 1.268 91 E CA -0.327 56.087 56.400 0.022 0.000 1.007 91 E CB 0.942 30.656 29.700 0.024 0.000 1.208 91 E HN 0.192 nan 8.360 nan 0.000 0.584 92 K N 0.680 121.112 120.400 0.054 0.000 2.572 92 K HA 0.305 4.626 4.320 0.001 0.000 0.263 92 K C -2.289 174.336 176.600 0.041 0.000 0.932 92 K CA -0.394 55.925 56.287 0.052 0.000 0.838 92 K CB 1.809 34.326 32.500 0.028 0.000 1.366 92 K HN 0.390 nan 8.250 nan 0.000 0.425 93 D N 0.448 120.870 120.400 0.036 0.000 2.602 93 D HA 0.665 5.305 4.640 0.001 0.000 0.236 93 D C -1.481 174.807 176.300 -0.019 0.000 1.209 93 D CA -0.219 53.794 54.000 0.023 0.000 0.831 93 D CB 2.115 42.952 40.800 0.061 0.000 1.478 93 D HN 0.474 nan 8.370 nan 0.000 0.438 94 S N -0.034 115.643 115.700 -0.037 0.000 2.570 94 S HA 0.747 5.218 4.470 0.001 0.000 0.286 94 S C -1.438 173.122 174.600 -0.067 0.000 1.099 94 S CA -0.764 57.385 58.200 -0.085 0.000 0.913 94 S CB 1.994 65.135 63.200 -0.097 0.000 1.085 94 S HN 0.394 nan 8.310 nan 0.000 0.480 95 V N 1.993 121.856 119.914 -0.085 0.000 2.686 95 V HA 0.716 4.837 4.120 0.001 0.000 0.306 95 V C -1.159 174.938 176.094 0.006 0.000 1.065 95 V CA -0.054 62.239 62.300 -0.011 0.000 0.894 95 V CB 2.139 33.997 31.823 0.058 0.000 1.004 95 V HN 0.976 nan 8.190 nan 0.000 0.424 96 T N 7.669 122.233 114.554 0.017 0.000 2.829 96 T HA 0.792 5.143 4.350 0.001 0.000 0.280 96 T C -0.896 173.850 174.700 0.077 0.000 0.999 96 T CA -0.141 61.928 62.100 -0.052 0.000 0.983 96 T CB 1.083 69.888 68.868 -0.105 0.000 0.968 96 T HN 0.700 nan 8.240 nan 0.000 0.446 97 F N -0.770 119.190 119.950 0.015 0.000 2.626 97 F HA 0.622 5.150 4.527 0.001 0.000 0.311 97 F C -0.659 175.159 175.800 0.030 0.000 1.088 97 F CA -1.477 56.538 58.000 0.025 0.000 0.949 97 F CB 0.875 39.901 39.000 0.044 0.000 1.322 97 F HN 0.252 nan 8.300 nan 0.000 0.461 98 D N 1.559 122.056 120.400 0.162 0.000 2.390 98 D HA 0.133 4.774 4.640 0.001 0.000 0.249 98 D C 1.086 177.459 176.300 0.121 0.000 1.144 98 D CA 0.015 54.060 54.000 0.076 0.000 0.880 98 D CB 2.492 43.338 40.800 0.077 0.000 1.182 98 D HN 0.478 nan 8.370 nan 0.000 0.451 99 V N 2.304 122.234 119.914 0.025 0.000 3.141 99 V HA -0.182 3.939 4.120 0.001 0.000 0.265 99 V C 2.155 178.278 176.094 0.048 0.000 1.126 99 V CA 1.477 63.800 62.300 0.037 0.000 1.141 99 V CB -0.486 31.328 31.823 -0.015 0.000 0.743 99 V HN 0.553 nan 8.190 nan 0.000 0.492 100 S N -0.693 115.037 115.700 0.050 0.000 2.607 100 S HA -0.001 4.469 4.470 0.001 0.000 0.224 100 S C 1.551 176.184 174.600 0.055 0.000 0.969 100 S CA 0.291 58.519 58.200 0.045 0.000 0.927 100 S CB -0.262 62.961 63.200 0.037 0.000 0.772 100 S HN 0.608 nan 8.310 nan 0.000 0.533 101 K N 0.518 120.960 120.400 0.070 0.000 2.444 101 K HA 0.306 4.627 4.320 0.001 0.000 0.193 101 K C 0.011 176.624 176.600 0.022 0.000 1.024 101 K CA 0.134 56.457 56.287 0.061 0.000 1.077 101 K CB -0.018 32.530 32.500 0.081 0.000 0.833 101 K HN 0.409 nan 8.250 nan 0.000 0.517 102 L N 0.618 121.840 121.223 -0.001 0.000 2.334 102 L HA 0.374 4.715 4.340 0.001 0.000 0.270 102 L C -0.153 176.775 176.870 0.098 0.000 1.018 102 L CA -0.930 53.873 54.840 -0.061 0.000 0.811 102 L CB 1.470 43.391 42.059 -0.229 0.000 1.271 102 L HN -0.163 nan 8.230 nan 0.000 0.443 103 K N 0.527 121.069 120.400 0.238 0.000 2.267 103 K HA 0.363 4.684 4.320 0.001 0.000 0.246 103 K C -0.964 175.745 176.600 0.182 0.000 0.954 103 K CA -0.799 55.592 56.287 0.175 0.000 0.824 103 K CB 2.219 34.810 32.500 0.151 0.000 1.167 103 K HN 0.580 nan 8.250 nan 0.000 0.431 104 E N -0.294 119.970 120.200 0.108 0.000 2.313 104 E HA 0.384 4.734 4.350 0.001 0.000 0.272 104 E C 0.265 176.904 176.600 0.064 0.000 1.038 104 E CA -0.711 55.742 56.400 0.088 0.000 0.863 104 E CB 0.834 30.569 29.700 0.057 0.000 1.060 104 E HN 0.695 nan 8.360 nan 0.000 0.402 105 G N 1.395 110.221 108.800 0.043 0.000 2.171 105 G HA2 -0.309 3.652 3.960 0.001 0.000 0.238 105 G HA3 -0.309 3.652 3.960 0.001 0.000 0.238 105 G C -0.239 174.648 174.900 -0.021 0.000 1.039 105 G CA 0.477 45.583 45.100 0.010 0.000 0.759 105 G HN 0.684 nan 8.290 nan 0.000 0.501 106 E N -0.926 119.243 120.200 -0.052 0.000 2.390 106 E HA 0.563 4.914 4.350 0.001 0.000 0.277 106 E C -0.864 175.494 176.600 -0.403 0.000 0.939 106 E CA -0.871 55.393 56.400 -0.227 0.000 0.769 106 E CB 1.203 30.759 29.700 -0.240 0.000 1.251 106 E HN 0.020 nan 8.360 nan 0.000 0.450 107 Q N 2.088 121.600 119.800 -0.481 0.000 2.293 107 Q HA 0.349 4.689 4.340 0.001 0.000 0.261 107 Q C -1.617 174.039 176.000 -0.574 0.000 0.960 107 Q CA -0.390 55.193 55.803 -0.367 0.000 0.882 107 Q CB 1.144 29.775 28.738 -0.178 0.000 1.275 107 Q HN 0.481 nan 8.270 nan 0.000 0.445 108 Y N 1.217 121.529 120.300 0.021 0.000 2.524 108 Y HA 0.553 5.104 4.550 0.001 0.000 0.344 108 Y C 0.259 176.179 175.900 0.034 0.000 1.012 108 Y CA -0.828 57.288 58.100 0.027 0.000 1.068 108 Y CB 1.656 40.133 38.460 0.029 0.000 1.249 108 Y HN 0.360 nan 8.280 nan 0.000 0.468 109 M N 3.337 123.054 119.600 0.194 0.000 2.457 109 M HA 0.397 4.878 4.480 0.001 0.000 0.300 109 M C -1.338 175.031 176.300 0.116 0.000 1.141 109 M CA -0.801 54.576 55.300 0.128 0.000 0.901 109 M CB 1.899 34.580 32.600 0.135 0.000 1.687 109 M HN 0.661 nan 8.290 nan 0.000 0.449 110 F N 1.789 121.678 119.950 -0.102 0.000 2.522 110 F HA 0.975 5.502 4.527 0.001 0.000 0.324 110 F C -1.172 174.509 175.800 -0.199 0.000 1.077 110 F CA -1.164 56.482 58.000 -0.591 0.000 0.944 110 F CB 1.282 39.687 39.000 -0.993 0.000 1.175 110 F HN 0.523 nan 8.300 nan 0.000 0.468 111 F N 0.075 120.007 119.950 -0.030 0.000 2.773 111 F HA 0.582 5.109 4.527 0.001 0.000 0.314 111 F C -1.504 174.459 175.800 0.271 0.000 1.160 111 F CA -1.902 56.189 58.000 0.153 0.000 0.920 111 F CB 0.417 39.429 39.000 0.020 0.000 1.323 111 F HN 0.865 nan 8.300 nan 0.000 0.457 112 C N 1.361 120.960 119.300 0.498 0.000 2.358 112 C HA 0.647 5.107 4.460 0.001 0.000 0.342 112 C C 1.427 176.672 174.990 0.424 0.000 1.234 112 C CA 0.630 59.901 59.018 0.421 0.000 1.969 112 C CB 0.800 28.735 27.740 0.325 0.000 2.346 112 C HN 1.049 nan 8.230 nan 0.000 0.525 113 T N 1.914 116.684 114.554 0.361 0.000 3.086 113 T HA 0.152 4.503 4.350 0.001 0.000 0.250 113 T C 0.337 175.080 174.700 0.071 0.000 1.074 113 T CA -0.188 62.068 62.100 0.260 0.000 0.988 113 T CB -0.352 68.671 68.868 0.257 0.000 0.988 113 T HN 0.633 nan 8.240 nan 0.000 0.530 114 F N 3.890 123.804 119.950 -0.060 0.000 2.623 114 F HA 0.267 4.795 4.527 0.001 0.000 0.383 114 F C -2.300 173.195 175.800 -0.508 0.000 1.077 114 F CA -2.192 55.546 58.000 -0.438 0.000 1.268 114 F CB 0.314 39.034 39.000 -0.466 0.000 1.053 114 F HN -0.027 nan 8.300 nan 0.000 0.571 115 P HA 0.110 nan 4.420 nan 0.000 0.260 115 P C 0.416 177.586 177.300 -0.215 0.000 1.185 115 P CA 1.801 64.529 63.100 -0.619 0.000 0.763 115 P CB 0.301 31.539 31.700 -0.770 0.000 0.776 116 G N 2.581 111.343 108.800 -0.065 0.000 2.253 116 G HA2 -0.335 3.625 3.960 0.001 0.000 0.251 116 G HA3 -0.335 3.625 3.960 0.001 0.000 0.251 116 G C 1.099 176.111 174.900 0.187 0.000 0.998 116 G CA 0.130 45.268 45.100 0.063 0.000 0.621 116 G HN 0.653 nan 8.290 nan 0.000 0.524 117 H N 0.989 120.109 119.070 0.083 0.000 2.470 117 H HA 0.027 4.584 4.556 0.001 0.000 0.289 117 H C 2.843 178.187 175.328 0.026 0.000 1.033 117 H CA 1.067 57.163 56.048 0.080 0.000 1.331 117 H CB 0.216 30.079 29.762 0.168 0.000 1.414 117 H HN 0.615 nan 8.280 nan 0.000 0.545 118 S N 0.984 116.769 115.700 0.142 0.000 2.419 118 S HA -0.127 4.344 4.470 0.001 0.000 0.233 118 S C 2.390 176.999 174.600 0.014 0.000 1.016 118 S CA 0.580 58.829 58.200 0.081 0.000 0.974 118 S CB -0.212 62.998 63.200 0.017 0.000 0.786 118 S HN 0.439 nan 8.310 nan 0.000 0.492 119 A N 2.293 125.114 122.820 0.003 0.000 1.927 119 A HA -0.049 4.272 4.320 0.001 0.000 0.220 119 A C 2.211 179.779 177.584 -0.027 0.000 1.185 119 A CA 1.855 53.882 52.037 -0.018 0.000 0.639 119 A CB -0.691 18.303 19.000 -0.010 0.000 0.820 119 A HN 0.597 nan 8.150 nan 0.000 0.451 120 L N -2.650 118.548 121.223 -0.041 0.000 2.500 120 L HA 0.266 4.606 4.340 0.001 0.000 0.219 120 L C 0.895 177.714 176.870 -0.085 0.000 1.057 120 L CA -0.038 54.761 54.840 -0.068 0.000 0.854 120 L CB -0.274 41.724 42.059 -0.101 0.000 1.078 120 L HN 0.215 nan 8.230 nan 0.000 0.480 121 M N 3.647 123.176 119.600 -0.118 0.000 2.923 121 M HA 0.245 4.725 4.480 0.001 0.000 0.311 121 M C -0.601 175.777 176.300 0.130 0.000 1.376 121 M CA 0.106 55.300 55.300 -0.177 0.000 1.468 121 M CB 0.030 32.301 32.600 -0.549 0.000 1.151 121 M HN 0.073 nan 8.290 nan 0.000 0.517 122 K N 0.947 121.433 120.400 0.143 0.000 2.555 122 K HA 0.943 5.263 4.320 0.001 0.000 0.279 122 K C -1.027 175.425 176.600 -0.247 0.000 0.986 122 K CA -0.659 55.644 56.287 0.026 0.000 0.880 122 K CB 1.783 34.284 32.500 0.002 0.000 1.474 122 K HN 0.441 nan 8.250 nan 0.000 0.433 123 G N -0.293 108.069 108.800 -0.730 0.000 2.554 123 G HA2 0.524 4.485 3.960 0.001 0.000 0.306 123 G HA3 0.524 4.485 3.960 0.001 0.000 0.306 123 G C -1.493 173.023 174.900 -0.640 0.000 1.320 123 G CA -0.256 44.416 45.100 -0.714 0.000 0.800 123 G HN 0.930 nan 8.290 nan 0.000 0.481 124 T N -1.810 112.604 114.554 -0.233 0.000 2.918 124 T HA 0.759 5.109 4.350 0.001 0.000 0.286 124 T C -0.654 174.187 174.700 0.235 0.000 1.026 124 T CA -0.670 61.434 62.100 0.007 0.000 1.031 124 T CB 2.046 70.926 68.868 0.020 0.000 1.046 124 T HN 0.968 nan 8.240 nan 0.000 0.479 125 L N 1.044 122.429 121.223 0.271 0.000 2.408 125 L HA 0.808 5.149 4.340 0.001 0.000 0.268 125 L C -0.704 176.312 176.870 0.243 0.000 0.986 125 L CA -0.177 54.835 54.840 0.287 0.000 0.820 125 L CB 2.393 44.642 42.059 0.317 0.000 1.303 125 L HN 0.968 nan 8.230 nan 0.000 0.411 126 T N 4.055 118.702 114.554 0.155 0.000 2.916 126 T HA 0.488 4.839 4.350 0.001 0.000 0.305 126 T C -0.546 174.191 174.700 0.062 0.000 1.119 126 T CA -0.513 61.675 62.100 0.147 0.000 1.008 126 T CB 1.077 70.009 68.868 0.107 0.000 1.129 126 T HN 0.528 nan 8.240 nan 0.000 0.480 127 L N 2.893 124.160 121.223 0.074 0.000 2.476 127 L HA 0.543 4.884 4.340 0.001 0.000 0.264 127 L C 0.076 176.962 176.870 0.026 0.000 1.224 127 L CA -0.104 54.751 54.840 0.024 0.000 0.821 127 L CB 0.819 42.905 42.059 0.046 0.000 1.101 127 L HN 0.616 nan 8.230 nan 0.000 0.488 128 K N 0.000 120.408 120.400 0.014 0.000 2.780 128 K HA 0.000 4.321 4.320 0.001 0.000 0.191 128 K CA 0.000 56.299 56.287 0.020 0.000 0.838 128 K CB 0.000 32.513 32.500 0.021 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543