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 3ibo_1_C DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAQTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLHLK 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 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 Q N 0.277 120.075 119.800 -0.003 0.000 2.361 2 Q HA 0.425 4.764 4.340 -0.001 0.000 0.250 2 Q C -0.780 175.229 176.000 0.016 0.000 1.023 2 Q CA -0.270 55.525 55.803 -0.015 0.000 0.915 2 Q CB 0.314 29.047 28.738 -0.008 0.000 1.238 2 Q HN 0.628 nan 8.270 nan 0.000 0.451 3 c N 3.184 121.752 118.600 -0.054 0.000 2.404 3 c HA 0.338 4.907 4.570 -0.001 0.000 0.325 3 c C -0.022 173.774 174.090 -0.490 0.000 1.363 3 c CA -0.386 55.900 56.329 -0.071 0.000 1.775 3 c CB -1.706 40.766 42.510 -0.065 0.000 2.254 3 c HN 0.735 nan 8.230 nan 0.000 0.568 4 S N -0.927 114.457 115.700 -0.526 0.000 2.570 4 S HA 0.797 5.266 4.470 -0.001 0.000 0.270 4 S C -1.411 172.878 174.600 -0.518 0.000 1.149 4 S CA -0.598 57.146 58.200 -0.760 0.000 0.837 4 S CB 1.910 64.838 63.200 -0.455 0.000 1.124 4 S HN 0.126 nan 8.310 nan 0.000 0.465 5 V N 0.972 120.565 119.914 -0.536 0.000 2.932 5 V HA 0.504 4.624 4.120 -0.001 0.000 0.307 5 V C -1.929 173.982 176.094 -0.305 0.000 1.147 5 V CA -0.627 61.502 62.300 -0.285 0.000 0.951 5 V CB 2.129 33.882 31.823 -0.117 0.000 1.031 5 V HN 1.062 nan 8.190 nan 0.000 0.426 6 D N 6.529 126.807 120.400 -0.204 0.000 2.317 6 D HA 0.431 5.071 4.640 -0.001 0.000 0.234 6 D C -0.527 175.679 176.300 -0.156 0.000 1.112 6 D CA -0.088 53.808 54.000 -0.173 0.000 0.840 6 D CB 1.721 42.456 40.800 -0.109 0.000 1.078 6 D HN 0.272 nan 8.370 nan 0.000 0.486 7 I N 1.929 122.386 120.570 -0.188 0.000 2.441 7 I HA 0.233 4.403 4.170 -0.001 0.000 0.295 7 I C 0.016 176.136 176.117 0.005 0.000 0.994 7 I CA -0.784 60.432 61.300 -0.140 0.000 1.144 7 I CB 1.621 39.419 38.000 -0.337 0.000 1.314 7 I HN 0.137 nan 8.210 nan 0.000 0.445 8 Q N 3.279 123.136 119.800 0.096 0.000 2.353 8 Q HA 0.698 5.037 4.340 -0.001 0.000 0.268 8 Q C -0.007 176.098 176.000 0.176 0.000 1.045 8 Q CA -0.448 55.428 55.803 0.123 0.000 0.811 8 Q CB 2.395 31.180 28.738 0.078 0.000 1.305 8 Q HN 0.838 nan 8.270 nan 0.000 0.447 9 G N 1.953 110.788 108.800 0.058 0.000 2.502 9 G HA2 0.485 4.445 3.960 -0.001 0.000 0.311 9 G HA3 0.485 4.445 3.960 -0.001 0.000 0.311 9 G C -0.669 174.038 174.900 -0.322 0.000 1.270 9 G CA -0.609 44.326 45.100 -0.275 0.000 0.948 9 G HN 0.607 nan 8.290 nan 0.000 0.487 10 N N 0.911 119.474 118.700 -0.230 0.000 2.476 10 N HA 0.255 4.994 4.740 -0.001 0.000 0.287 10 N C 0.269 175.799 175.510 0.033 0.000 1.262 10 N CA -0.885 52.126 53.050 -0.066 0.000 0.980 10 N CB 0.924 39.406 38.487 -0.010 0.000 1.163 10 N HN 0.124 nan 8.380 nan 0.000 0.592 11 D N -1.312 119.152 120.400 0.105 0.000 2.312 11 D HA -0.052 4.587 4.640 -0.001 0.000 0.211 11 D C 0.508 176.821 176.300 0.021 0.000 0.964 11 D CA 0.994 55.057 54.000 0.106 0.000 0.877 11 D CB -0.072 40.784 40.800 0.094 0.000 0.924 11 D HN 0.520 nan 8.370 nan 0.000 0.515 12 Q N -0.372 119.421 119.800 -0.012 0.000 2.280 12 Q HA 0.266 4.605 4.340 -0.001 0.000 0.202 12 Q C 0.447 176.384 176.000 -0.106 0.000 0.903 12 Q CA -0.187 55.589 55.803 -0.046 0.000 0.948 12 Q CB 0.054 28.773 28.738 -0.032 0.000 1.058 12 Q HN 0.115 nan 8.270 nan 0.000 0.493 13 M N 0.507 120.017 119.600 -0.151 0.000 2.347 13 M HA -0.314 4.166 4.480 -0.001 0.000 0.198 13 M C -1.510 174.592 176.300 -0.331 0.000 0.549 13 M CA 0.650 55.767 55.300 -0.307 0.000 0.481 13 M CB -0.728 31.647 32.600 -0.376 0.000 1.393 13 M HN 0.256 nan 8.290 nan 0.000 0.905 14 Q N 0.037 119.642 119.800 -0.325 0.000 2.389 14 Q HA 0.647 4.987 4.340 -0.001 0.000 0.277 14 Q C -1.211 174.654 176.000 -0.225 0.000 1.082 14 Q CA -0.803 54.862 55.803 -0.230 0.000 0.810 14 Q CB 1.865 30.553 28.738 -0.083 0.000 1.374 14 Q HN 0.293 nan 8.270 nan 0.000 0.422 15 F N 1.995 121.918 119.950 -0.044 0.000 2.399 15 F HA 0.183 4.710 4.527 -0.001 0.000 0.328 15 F C 1.626 177.462 175.800 0.060 0.000 1.084 15 F CA -0.967 57.057 58.000 0.039 0.000 1.053 15 F CB 0.872 40.007 39.000 0.226 0.000 1.209 15 F HN 0.611 nan 8.300 nan 0.000 0.502 16 N N -0.252 118.623 118.700 0.290 0.000 2.396 16 N HA -0.106 4.633 4.740 -0.001 0.000 0.180 16 N C 0.400 176.011 175.510 0.169 0.000 1.028 16 N CA 0.735 53.885 53.050 0.166 0.000 0.893 16 N CB 0.064 38.616 38.487 0.108 0.000 0.967 16 N HN 0.522 nan 8.380 nan 0.000 0.440 17 T N 0.063 114.759 114.554 0.237 0.000 2.896 17 T HA 0.358 4.707 4.350 -0.001 0.000 0.297 17 T C -0.653 174.286 174.700 0.397 0.000 1.108 17 T CA -0.770 61.477 62.100 0.245 0.000 1.004 17 T CB 1.347 70.322 68.868 0.180 0.000 1.159 17 T HN 0.313 nan 8.240 nan 0.000 0.499 18 N N 1.291 120.177 118.700 0.310 0.000 2.170 18 N HA 0.465 5.204 4.740 -0.001 0.000 0.222 18 N C -0.541 175.124 175.510 0.257 0.000 1.218 18 N CA -0.311 52.876 53.050 0.229 0.000 0.889 18 N CB 1.029 39.572 38.487 0.094 0.000 1.083 18 N HN 0.636 nan 8.380 nan 0.000 0.520 19 A N 0.563 123.603 122.820 0.367 0.000 2.466 19 A HA 0.643 4.963 4.320 -0.001 0.000 0.284 19 A C -1.367 176.389 177.584 0.286 0.000 1.049 19 A CA -0.596 51.639 52.037 0.329 0.000 0.760 19 A CB 0.659 19.784 19.000 0.208 0.000 1.274 19 A HN 0.200 nan 8.150 nan 0.000 0.412 20 I N 2.318 123.073 120.570 0.309 0.000 2.474 20 I HA 0.581 4.751 4.170 -0.001 0.000 0.294 20 I C 0.223 176.352 176.117 0.019 0.000 1.005 20 I CA -0.509 60.870 61.300 0.130 0.000 1.113 20 I CB 2.653 40.697 38.000 0.073 0.000 1.289 20 I HN 0.709 nan 8.210 nan 0.000 0.436 21 T N 2.706 117.203 114.554 -0.096 0.000 2.841 21 T HA 0.709 5.058 4.350 -0.001 0.000 0.283 21 T C -0.677 173.836 174.700 -0.312 0.000 1.000 21 T CA -0.747 61.193 62.100 -0.267 0.000 0.977 21 T CB 1.772 70.487 68.868 -0.255 0.000 0.979 21 T HN 0.181 nan 8.240 nan 0.000 0.446 22 V N 2.984 122.653 119.914 -0.409 0.000 2.417 22 V HA 0.366 4.485 4.120 -0.001 0.000 0.291 22 V C 0.177 176.134 176.094 -0.228 0.000 1.024 22 V CA -0.902 61.104 62.300 -0.490 0.000 0.861 22 V CB 1.523 32.930 31.823 -0.693 0.000 0.985 22 V HN 1.005 nan 8.190 nan 0.000 0.436 23 D N 3.605 123.935 120.400 -0.116 0.000 2.390 23 D HA 0.093 4.733 4.640 -0.001 0.000 0.249 23 D C 0.989 177.260 176.300 -0.049 0.000 1.144 23 D CA -0.031 53.935 54.000 -0.056 0.000 0.880 23 D CB 1.202 41.995 40.800 -0.012 0.000 1.182 23 D HN 0.482 nan 8.370 nan 0.000 0.451 24 K N 1.079 121.458 120.400 -0.035 0.000 2.280 24 K HA -0.108 4.211 4.320 -0.001 0.000 0.202 24 K C 1.865 178.457 176.600 -0.014 0.000 1.047 24 K CA 0.816 57.091 56.287 -0.020 0.000 0.942 24 K CB 0.107 32.604 32.500 -0.005 0.000 0.739 24 K HN 0.387 nan 8.250 nan 0.000 0.457 25 S N -0.102 115.591 115.700 -0.012 0.000 2.489 25 S HA -0.034 4.435 4.470 -0.001 0.000 0.228 25 S C 0.954 175.546 174.600 -0.013 0.000 0.995 25 S CA -0.106 58.088 58.200 -0.010 0.000 0.934 25 S CB -0.408 62.787 63.200 -0.008 0.000 0.771 25 S HN 0.135 nan 8.310 nan 0.000 0.522 26 c N 2.905 121.498 118.600 -0.013 0.000 2.585 26 c HA 0.368 4.937 4.570 -0.001 0.000 0.406 26 c C 1.777 175.850 174.090 -0.030 0.000 1.312 26 c CA -0.590 55.730 56.329 -0.014 0.000 1.924 26 c CB 0.526 43.048 42.510 0.020 0.000 2.578 26 c HN 0.644 nan 8.230 nan 0.000 0.580 27 K N 1.611 121.989 120.400 -0.037 0.000 2.137 27 K HA 0.037 4.356 4.320 -0.001 0.000 0.202 27 K C 0.456 177.017 176.600 -0.066 0.000 1.052 27 K CA 1.142 57.406 56.287 -0.039 0.000 0.961 27 K CB 0.202 32.683 32.500 -0.032 0.000 0.741 27 K HN 0.755 nan 8.250 nan 0.000 0.452 28 Q N -0.492 119.253 119.800 -0.091 0.000 2.423 28 Q HA 0.304 4.643 4.340 -0.001 0.000 0.278 28 Q C -1.784 174.104 176.000 -0.186 0.000 1.097 28 Q CA -0.824 54.883 55.803 -0.160 0.000 0.809 28 Q CB 2.152 30.811 28.738 -0.132 0.000 1.391 28 Q HN 0.036 nan 8.270 nan 0.000 0.428 29 F N 0.423 120.007 119.950 -0.610 0.000 2.520 29 F HA 0.503 5.029 4.527 -0.001 0.000 0.322 29 F C -0.862 174.611 175.800 -0.545 0.000 1.103 29 F CA -0.221 57.405 58.000 -0.623 0.000 0.926 29 F CB 2.048 40.558 39.000 -0.817 0.000 1.154 29 F HN 0.315 nan 8.300 nan 0.000 0.453 30 T N 4.963 118.941 114.554 -0.961 0.000 2.829 30 T HA 0.589 4.938 4.350 -0.001 0.000 0.280 30 T C -1.164 173.065 174.700 -0.784 0.000 0.999 30 T CA -0.596 61.118 62.100 -0.643 0.000 0.983 30 T CB 1.673 70.275 68.868 -0.442 0.000 0.968 30 T HN 0.331 nan 8.240 nan 0.000 0.446 31 V N 4.372 123.965 119.914 -0.535 0.000 2.409 31 V HA 0.397 4.516 4.120 -0.001 0.000 0.291 31 V C -0.427 175.406 176.094 -0.434 0.000 1.020 31 V CA -1.010 60.898 62.300 -0.653 0.000 0.848 31 V CB 1.446 32.579 31.823 -1.150 0.000 0.990 31 V HN 0.783 nan 8.190 nan 0.000 0.430 32 N N 4.835 123.314 118.700 -0.367 0.000 2.609 32 N HA 0.352 5.091 4.740 -0.001 0.000 0.234 32 N C -0.753 174.650 175.510 -0.178 0.000 1.001 32 N CA -0.380 52.537 53.050 -0.222 0.000 0.926 32 N CB 1.986 40.363 38.487 -0.183 0.000 1.130 32 N HN 0.504 nan 8.380 nan 0.000 0.510 33 L N 2.224 123.379 121.223 -0.113 0.000 2.292 33 L HA 0.435 4.775 4.340 -0.001 0.000 0.284 33 L C 0.257 177.160 176.870 0.055 0.000 1.065 33 L CA -0.037 54.794 54.840 -0.014 0.000 0.806 33 L CB 0.866 42.973 42.059 0.079 0.000 1.175 33 L HN 0.497 nan 8.230 nan 0.000 0.431 34 S N 2.791 118.544 115.700 0.090 0.000 2.632 34 S HA 0.551 5.020 4.470 -0.001 0.000 0.289 34 S C -0.946 173.778 174.600 0.207 0.000 1.115 34 S CA -0.705 57.569 58.200 0.123 0.000 0.889 34 S CB 1.527 64.772 63.200 0.075 0.000 1.116 34 S HN 0.746 nan 8.310 nan 0.000 0.486 35 H N 2.107 121.239 119.070 0.103 0.000 2.854 35 H HA 0.528 5.083 4.556 -0.001 0.000 0.275 35 H C -2.975 172.403 175.328 0.083 0.000 1.198 35 H CA -1.933 54.193 56.048 0.128 0.000 1.489 35 H CB 1.231 31.075 29.762 0.137 0.000 1.519 35 H HN 0.523 nan 8.280 nan 0.000 0.503 36 P HA 0.451 nan 4.420 nan 0.000 0.276 36 P C 0.324 177.784 177.300 0.266 0.000 1.244 36 P CA 0.397 63.620 63.100 0.205 0.000 0.801 36 P CB 1.870 33.642 31.700 0.120 0.000 1.006 37 G N 1.333 110.216 108.800 0.139 0.000 2.362 37 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.517 37 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.517 37 G C -0.221 174.698 174.900 0.032 0.000 1.256 37 G CA -0.414 44.751 45.100 0.109 0.000 1.027 37 G HN 0.498 nan 8.290 nan 0.000 0.491 38 N N -0.543 118.163 118.700 0.010 0.000 2.143 38 N HA 0.183 4.922 4.740 -0.001 0.000 0.222 38 N C 0.285 175.760 175.510 -0.058 0.000 1.264 38 N CA 0.015 53.048 53.050 -0.030 0.000 0.897 38 N CB 1.034 39.515 38.487 -0.010 0.000 1.092 38 N HN 0.422 nan 8.380 nan 0.000 0.516 39 L N 3.331 124.514 121.223 -0.067 0.000 2.292 39 L HA 0.386 4.725 4.340 -0.001 0.000 0.284 39 L C -1.872 174.901 176.870 -0.161 0.000 1.065 39 L CA -1.487 53.306 54.840 -0.079 0.000 0.806 39 L CB 1.240 43.280 42.059 -0.032 0.000 1.175 39 L HN -0.171 nan 8.230 nan 0.000 0.431 40 P HA 0.042 nan 4.420 nan 0.000 0.274 40 P C -0.205 177.038 177.300 -0.096 0.000 1.260 40 P CA -0.530 62.507 63.100 -0.105 0.000 0.793 40 P CB 0.595 32.268 31.700 -0.045 0.000 1.048 41 K N 0.933 121.304 120.400 -0.048 0.000 2.283 41 K HA -0.139 4.181 4.320 -0.001 0.000 0.202 41 K C 1.300 177.988 176.600 0.147 0.000 1.048 41 K CA 1.495 57.792 56.287 0.016 0.000 0.948 41 K CB -0.702 31.837 32.500 0.066 0.000 0.742 41 K HN 0.302 nan 8.250 nan 0.000 0.458 42 N N 1.742 120.533 118.700 0.151 0.000 2.396 42 N HA -0.114 4.625 4.740 -0.001 0.000 0.180 42 N C 1.646 177.377 175.510 0.369 0.000 1.028 42 N CA 1.579 54.791 53.050 0.270 0.000 0.893 42 N CB 0.112 38.690 38.487 0.152 0.000 0.967 42 N HN 0.361 nan 8.380 nan 0.000 0.440 43 V N -4.642 115.362 119.914 0.149 0.000 3.572 43 V HA 0.412 4.531 4.120 -0.001 0.000 0.260 43 V C 1.048 176.987 176.094 -0.258 0.000 1.324 43 V CA 0.056 62.411 62.300 0.092 0.000 1.068 43 V CB 0.064 31.925 31.823 0.064 0.000 0.837 43 V HN 0.125 nan 8.190 nan 0.000 0.450 44 M N 2.419 121.757 119.600 -0.438 0.000 4.045 44 M HA 0.643 5.123 4.480 -0.001 0.000 0.498 44 M C 0.261 176.161 176.300 -0.666 0.000 1.896 44 M CA -0.542 54.444 55.300 -0.525 0.000 0.626 44 M CB 0.168 32.667 32.600 -0.170 0.000 1.458 44 M HN 0.340 nan 8.290 nan 0.000 0.556 45 G N 0.634 108.911 108.800 -0.872 0.000 2.432 45 G HA2 0.474 4.433 3.960 -0.001 0.000 0.257 45 G HA3 0.474 4.433 3.960 -0.001 0.000 0.257 45 G C -0.909 173.798 174.900 -0.320 0.000 1.238 45 G CA -0.066 44.828 45.100 -0.343 0.000 0.838 45 G HN 0.574 nan 8.290 nan 0.000 0.547 46 H N 0.665 119.840 119.070 0.176 0.000 2.717 46 H HA 0.405 4.960 4.556 -0.001 0.000 0.366 46 H C -0.256 175.229 175.328 0.263 0.000 1.132 46 H CA -0.868 55.289 56.048 0.182 0.000 1.180 46 H CB 2.314 32.113 29.762 0.062 0.000 1.678 46 H HN 0.707 nan 8.280 nan 0.000 0.537 47 N N 0.365 119.334 118.700 0.447 0.000 2.405 47 N HA 0.230 4.969 4.740 -0.001 0.000 0.285 47 N C -1.624 174.183 175.510 0.495 0.000 1.262 47 N CA -0.981 52.306 53.050 0.394 0.000 0.773 47 N CB 1.767 40.428 38.487 0.290 0.000 1.490 47 N HN 0.593 nan 8.380 nan 0.000 0.486 48 W N 1.373 122.793 121.300 0.200 0.000 2.411 48 W HA 0.691 5.351 4.660 -0.001 0.000 0.317 48 W C -1.831 174.653 176.519 -0.058 0.000 1.030 48 W CA -0.545 56.862 57.345 0.102 0.000 1.239 48 W CB 1.033 30.469 29.460 -0.040 0.000 1.304 48 W HN 0.372 nan 8.180 nan 0.000 0.437 49 V N 7.615 127.122 119.914 -0.678 0.000 2.604 49 V HA 0.500 4.619 4.120 -0.001 0.000 0.305 49 V C -0.987 174.292 176.094 -1.359 0.000 1.043 49 V CA -1.063 60.725 62.300 -0.853 0.000 0.888 49 V CB 1.491 32.871 31.823 -0.738 0.000 0.995 49 V HN 0.408 nan 8.190 nan 0.000 0.429 50 L N 4.644 125.291 121.223 -0.961 0.000 2.341 50 L HA 0.928 5.267 4.340 -0.001 0.000 0.278 50 L C 0.008 176.702 176.870 -0.294 0.000 1.005 50 L CA 0.575 54.987 54.840 -0.714 0.000 0.818 50 L CB 1.876 43.487 42.059 -0.746 0.000 1.259 50 L HN 0.970 nan 8.230 nan 0.000 0.418 51 S N 1.000 116.702 115.700 0.004 0.000 2.688 51 S HA 0.703 5.172 4.470 -0.001 0.000 0.275 51 S C -0.372 174.402 174.600 0.291 0.000 1.175 51 S CA -0.181 58.120 58.200 0.169 0.000 0.818 51 S CB 0.977 64.344 63.200 0.278 0.000 1.157 51 S HN 0.840 nan 8.310 nan 0.000 0.482 52 T N -1.287 113.416 114.554 0.249 0.000 2.828 52 T HA 0.636 4.986 4.350 -0.001 0.000 0.290 52 T C 1.619 176.363 174.700 0.072 0.000 1.019 52 T CA -0.204 61.995 62.100 0.165 0.000 1.031 52 T CB 0.499 69.415 68.868 0.080 0.000 1.001 52 T HN 1.356 nan 8.240 nan 0.000 0.531 53 A N 1.143 123.954 122.820 -0.016 0.000 1.933 53 A HA 0.165 4.485 4.320 -0.001 0.000 0.218 53 A C 2.618 180.168 177.584 -0.056 0.000 1.175 53 A CA 1.727 53.738 52.037 -0.044 0.000 0.628 53 A CB -1.499 17.456 19.000 -0.075 0.000 0.814 53 A HN 1.232 nan 8.150 nan 0.000 0.444 54 A N -0.509 122.285 122.820 -0.044 0.000 1.969 54 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 54 A C 1.648 179.210 177.584 -0.036 0.000 1.169 54 A CA 1.722 53.735 52.037 -0.041 0.000 0.635 54 A CB -0.319 18.663 19.000 -0.030 0.000 0.810 54 A HN 0.437 nan 8.150 nan 0.000 0.445 55 D N -1.237 119.154 120.400 -0.014 0.000 2.346 55 D HA 0.011 4.651 4.640 -0.001 0.000 0.206 55 D C 1.734 178.007 176.300 -0.045 0.000 1.001 55 D CA 0.510 54.508 54.000 -0.003 0.000 0.871 55 D CB -0.147 40.682 40.800 0.048 0.000 0.943 55 D HN 0.528 nan 8.370 nan 0.000 0.518 56 M N 0.656 120.183 119.600 -0.122 0.000 2.226 56 M HA -0.287 4.192 4.480 -0.001 0.000 0.257 56 M C 1.650 177.660 176.300 -0.483 0.000 1.070 56 M CA 1.676 56.720 55.300 -0.427 0.000 1.087 56 M CB 0.082 32.367 32.600 -0.525 0.000 1.278 56 M HN -0.169 nan 8.290 nan 0.000 0.426 57 Q N -0.373 119.245 119.800 -0.304 0.000 2.291 57 Q HA -0.029 4.311 4.340 -0.001 0.000 0.205 57 Q C 2.007 177.927 176.000 -0.133 0.000 0.970 57 Q CA 1.515 57.185 55.803 -0.222 0.000 0.876 57 Q CB -0.624 28.019 28.738 -0.158 0.000 0.935 57 Q HN 0.798 nan 8.270 nan 0.000 0.455 58 G N 0.044 108.786 108.800 -0.096 0.000 2.396 58 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.214 58 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.214 58 G C 1.580 176.473 174.900 -0.011 0.000 1.166 58 G CA 0.493 45.568 45.100 -0.042 0.000 0.793 58 G HN 0.249 nan 8.290 nan 0.000 0.533 59 V N 0.639 120.556 119.914 0.005 0.000 2.427 59 V HA -0.140 3.980 4.120 -0.001 0.000 0.248 59 V C 2.987 179.141 176.094 0.100 0.000 1.051 59 V CA 1.304 63.661 62.300 0.094 0.000 1.048 59 V CB -0.167 31.799 31.823 0.239 0.000 0.666 59 V HN 0.234 nan 8.190 nan 0.000 0.456 60 V N -0.185 119.735 119.914 0.010 0.000 2.307 60 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 60 V C 2.567 178.661 176.094 -0.001 0.000 1.045 60 V CA 2.605 64.911 62.300 0.010 0.000 1.024 60 V CB -0.947 30.811 31.823 -0.109 0.000 0.651 60 V HN 0.591 nan 8.190 nan 0.000 0.449 61 T N -0.302 114.237 114.554 -0.024 0.000 2.708 61 T HA -0.180 4.169 4.350 -0.001 0.000 0.266 61 T C 1.638 176.342 174.700 0.006 0.000 1.037 61 T CA 1.696 63.785 62.100 -0.019 0.000 1.146 61 T CB -0.374 68.477 68.868 -0.028 0.000 0.865 61 T HN 0.449 nan 8.240 nan 0.000 0.435 62 D N 0.702 121.113 120.400 0.018 0.000 2.219 62 D HA 0.019 4.659 4.640 -0.001 0.000 0.205 62 D C 2.273 178.605 176.300 0.054 0.000 0.970 62 D CA 0.815 54.833 54.000 0.031 0.000 0.851 62 D CB -0.581 40.237 40.800 0.031 0.000 0.943 62 D HN 0.484 nan 8.370 nan 0.000 0.488 63 G N 0.784 109.630 108.800 0.076 0.000 2.394 63 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.215 63 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.215 63 G C 1.563 176.565 174.900 0.171 0.000 1.165 63 G CA 0.428 45.602 45.100 0.124 0.000 0.784 63 G HN 0.194 nan 8.290 nan 0.000 0.535 64 M N 0.913 120.570 119.600 0.096 0.000 2.117 64 M HA 0.009 4.488 4.480 -0.001 0.000 0.262 64 M C 2.712 179.085 176.300 0.123 0.000 1.065 64 M CA 1.760 57.103 55.300 0.073 0.000 1.114 64 M CB -0.071 32.497 32.600 -0.054 0.000 1.361 64 M HN 0.275 nan 8.290 nan 0.000 0.408 65 A N -0.881 121.977 122.820 0.065 0.000 2.015 65 A HA -0.095 4.225 4.320 -0.001 0.000 0.219 65 A C 2.066 179.670 177.584 0.034 0.000 1.163 65 A CA 1.885 53.946 52.037 0.040 0.000 0.646 65 A CB -0.669 18.344 19.000 0.021 0.000 0.806 65 A HN 0.590 nan 8.150 nan 0.000 0.448 66 S N -1.143 114.583 115.700 0.044 0.000 2.428 66 S HA 0.354 4.824 4.470 -0.001 0.000 0.230 66 S C 1.171 175.733 174.600 -0.063 0.000 1.014 66 S CA 0.846 59.047 58.200 0.003 0.000 0.957 66 S CB -0.463 62.746 63.200 0.015 0.000 0.784 66 S HN 1.721 nan 8.310 nan 0.000 0.499 67 G N 0.592 109.336 108.800 -0.093 0.000 2.707 67 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.686 67 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.686 67 G C 0.087 174.467 174.900 -0.866 0.000 1.315 67 G CA -0.258 44.639 45.100 -0.338 0.000 0.832 67 G HN 0.280 nan 8.290 nan 0.000 0.573 68 L N -0.010 120.597 121.223 -1.027 0.000 2.042 68 L HA 0.035 4.375 4.340 -0.001 0.000 0.210 68 L C 2.326 178.948 176.870 -0.412 0.000 1.076 68 L CA 3.157 57.454 54.840 -0.906 0.000 0.749 68 L CB -0.517 41.301 42.059 -0.401 0.000 0.893 68 L HN 0.624 nan 8.230 nan 0.000 0.432 69 D N -0.469 119.772 120.400 -0.264 0.000 2.310 69 D HA -0.103 4.537 4.640 -0.001 0.000 0.212 69 D C 1.338 177.566 176.300 -0.119 0.000 0.965 69 D CA 0.839 54.754 54.000 -0.142 0.000 0.879 69 D CB -0.049 40.692 40.800 -0.099 0.000 0.921 69 D HN 0.293 nan 8.370 nan 0.000 0.510 70 K N 0.700 121.003 120.400 -0.161 0.000 2.440 70 K HA 0.061 4.381 4.320 -0.001 0.000 0.206 70 K C -0.333 176.221 176.600 -0.076 0.000 1.025 70 K CA -0.241 55.989 56.287 -0.095 0.000 1.135 70 K CB 0.585 33.040 32.500 -0.075 0.000 0.856 70 K HN -0.140 nan 8.250 nan 0.000 0.502 71 D N 0.203 120.536 120.400 -0.111 0.000 2.911 71 D HA -0.223 4.417 4.640 -0.001 0.000 0.227 71 D C -0.712 175.645 176.300 0.094 0.000 1.164 71 D CA 0.647 54.642 54.000 -0.009 0.000 0.782 71 D CB -1.691 39.146 40.800 0.062 0.000 1.094 71 D HN 0.290 nan 8.370 nan 0.000 0.425 72 Y N -2.817 117.494 120.300 0.018 0.000 3.589 72 Y HA -0.267 4.282 4.550 -0.001 0.000 0.218 72 Y C 0.303 176.221 175.900 0.029 0.000 1.234 72 Y CA 0.613 58.709 58.100 -0.006 0.000 1.576 72 Y CB -1.600 36.834 38.460 -0.043 0.000 1.487 72 Y HN 0.334 nan 8.280 nan 0.000 0.616 73 L N -0.026 121.273 121.223 0.127 0.000 2.431 73 L HA 0.361 4.700 4.340 -0.001 0.000 0.266 73 L C 0.116 177.025 176.870 0.064 0.000 0.978 73 L CA -1.087 53.817 54.840 0.106 0.000 0.822 73 L CB 2.094 44.210 42.059 0.095 0.000 1.310 73 L HN 0.026 nan 8.230 nan 0.000 0.409 74 K N 3.966 124.404 120.400 0.063 0.000 2.412 74 K HA 0.236 4.555 4.320 -0.001 0.000 0.284 74 K C -2.321 174.300 176.600 0.035 0.000 1.046 74 K CA -1.203 55.109 56.287 0.042 0.000 0.999 74 K CB 0.715 33.241 32.500 0.043 0.000 0.941 74 K HN 0.169 nan 8.250 nan 0.000 0.474 75 P HA -0.022 nan 4.420 nan 0.000 0.267 75 P C -1.176 176.138 177.300 0.023 0.000 1.205 75 P CA 0.329 63.442 63.100 0.021 0.000 0.765 75 P CB 0.424 32.131 31.700 0.013 0.000 0.828 76 D N -0.172 120.243 120.400 0.025 0.000 2.723 76 D HA -0.182 4.457 4.640 -0.001 0.000 0.236 76 D C -0.180 176.136 176.300 0.026 0.000 1.138 76 D CA 0.953 54.967 54.000 0.024 0.000 0.676 76 D CB -1.034 39.778 40.800 0.020 0.000 1.069 76 D HN 0.442 nan 8.370 nan 0.000 0.430 77 D N 0.516 120.935 120.400 0.031 0.000 2.338 77 D HA 0.101 4.741 4.640 -0.001 0.000 0.255 77 D C 1.392 177.711 176.300 0.033 0.000 1.237 77 D CA 0.277 54.298 54.000 0.034 0.000 0.883 77 D CB 0.841 41.668 40.800 0.045 0.000 1.087 77 D HN 0.137 nan 8.370 nan 0.000 0.485 78 S N 3.961 119.679 115.700 0.031 0.000 2.442 78 S HA -0.155 4.314 4.470 -0.001 0.000 0.236 78 S C 1.579 176.200 174.600 0.034 0.000 1.007 78 S CA 0.550 58.768 58.200 0.030 0.000 0.965 78 S CB -0.025 63.192 63.200 0.029 0.000 0.773 78 S HN 0.518 nan 8.310 nan 0.000 0.504 79 R N 0.633 121.157 120.500 0.041 0.000 2.236 79 R HA 0.186 4.525 4.340 -0.001 0.000 0.208 79 R C -0.162 176.169 176.300 0.051 0.000 1.036 79 R CA 0.330 56.461 56.100 0.052 0.000 1.001 79 R CB -0.206 30.129 30.300 0.059 0.000 0.896 79 R HN 0.290 nan 8.270 nan 0.000 0.464 80 V N 2.079 122.013 119.914 0.034 0.000 2.427 80 V HA 0.051 4.170 4.120 -0.001 0.000 0.268 80 V C 1.410 177.479 176.094 -0.040 0.000 1.046 80 V CA 0.123 62.421 62.300 -0.003 0.000 0.970 80 V CB 1.103 32.927 31.823 0.001 0.000 1.001 80 V HN 0.186 nan 8.190 nan 0.000 0.476 81 I N 3.504 124.011 120.570 -0.106 0.000 2.406 81 I HA 0.178 4.348 4.170 -0.001 0.000 0.249 81 I C 1.098 177.090 176.117 -0.209 0.000 1.122 81 I CA 1.170 62.372 61.300 -0.164 0.000 1.431 81 I CB 0.135 37.969 38.000 -0.277 0.000 1.087 81 I HN 0.710 nan 8.210 nan 0.000 0.424 82 A N 0.687 123.355 122.820 -0.253 0.000 2.589 82 A HA 0.718 5.037 4.320 -0.001 0.000 0.296 82 A C -1.486 176.064 177.584 -0.056 0.000 1.062 82 A CA -0.510 51.448 52.037 -0.131 0.000 0.686 82 A CB 1.402 20.247 19.000 -0.259 0.000 1.282 82 A HN 0.205 nan 8.150 nan 0.000 0.404 83 Q N -0.245 119.602 119.800 0.078 0.000 2.352 83 Q HA 0.672 5.012 4.340 -0.001 0.000 0.270 83 Q C -0.450 175.649 176.000 0.165 0.000 1.006 83 Q CA -0.466 55.395 55.803 0.097 0.000 0.880 83 Q CB 1.335 30.094 28.738 0.034 0.000 1.392 83 Q HN 1.015 nan 8.270 nan 0.000 0.401 84 T N -0.769 113.914 114.554 0.216 0.000 2.897 84 T HA 0.571 4.920 4.350 -0.001 0.000 0.278 84 T C 0.018 174.813 174.700 0.157 0.000 0.981 84 T CA -0.900 61.311 62.100 0.185 0.000 0.973 84 T CB 0.968 69.966 68.868 0.218 0.000 1.092 84 T HN 0.571 nan 8.240 nan 0.000 0.543 85 K N -0.208 120.273 120.400 0.135 0.000 2.120 85 K HA 0.448 4.768 4.320 -0.001 0.000 0.245 85 K C -0.436 176.262 176.600 0.164 0.000 1.024 85 K CA -0.815 55.547 56.287 0.124 0.000 0.906 85 K CB 0.382 32.938 32.500 0.093 0.000 1.051 85 K HN 0.407 nan 8.250 nan 0.000 0.491 86 L N 3.003 124.323 121.223 0.163 0.000 2.319 86 L HA 0.307 4.646 4.340 -0.001 0.000 0.280 86 L C -0.572 176.402 176.870 0.174 0.000 1.099 86 L CA 0.167 55.132 54.840 0.209 0.000 0.828 86 L CB 0.177 42.376 42.059 0.234 0.000 1.150 86 L HN 0.456 nan 8.230 nan 0.000 0.442 87 I N 1.793 122.485 120.570 0.203 0.000 2.646 87 I HA 0.901 5.070 4.170 -0.001 0.000 0.299 87 I C 0.304 176.515 176.117 0.156 0.000 1.036 87 I CA -0.660 60.741 61.300 0.168 0.000 1.074 87 I CB 1.837 39.949 38.000 0.185 0.000 1.258 87 I HN 0.590 nan 8.210 nan 0.000 0.430 88 G N 2.112 110.924 108.800 0.020 0.000 2.613 88 G HA2 0.507 4.466 3.960 -0.001 0.000 0.303 88 G HA3 0.507 4.466 3.960 -0.001 0.000 0.303 88 G C -0.439 174.211 174.900 -0.418 0.000 1.312 88 G CA -0.625 44.366 45.100 -0.182 0.000 1.036 88 G HN 0.915 nan 8.290 nan 0.000 0.513 89 S N -1.337 113.964 115.700 -0.664 0.000 2.549 89 S HA 0.403 4.873 4.470 -0.001 0.000 0.286 89 S C 1.420 175.909 174.600 -0.186 0.000 1.314 89 S CA 0.632 58.511 58.200 -0.535 0.000 1.062 89 S CB 0.835 63.810 63.200 -0.374 0.000 0.865 89 S HN 2.449 nan 8.310 nan 0.000 0.498 90 G N 1.834 110.589 108.800 -0.075 0.000 2.234 90 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.260 90 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.260 90 G C -0.137 174.764 174.900 0.003 0.000 0.987 90 G CA 0.379 45.468 45.100 -0.019 0.000 0.625 90 G HN 0.812 nan 8.290 nan 0.000 0.532 91 E N 0.386 120.590 120.200 0.007 0.000 2.250 91 E HA 0.625 4.975 4.350 -0.001 0.000 0.265 91 E C 0.235 176.878 176.600 0.072 0.000 1.033 91 E CA -0.390 56.030 56.400 0.033 0.000 0.888 91 E CB 0.958 30.675 29.700 0.029 0.000 1.151 91 E HN 0.574 nan 8.360 nan 0.000 0.412 92 K N 0.528 120.964 120.400 0.060 0.000 2.532 92 K HA 0.637 4.957 4.320 -0.001 0.000 0.265 92 K C -1.732 174.900 176.600 0.052 0.000 0.948 92 K CA -0.891 55.434 56.287 0.062 0.000 0.842 92 K CB 2.193 34.714 32.500 0.035 0.000 1.392 92 K HN 0.342 nan 8.250 nan 0.000 0.436 93 D N -0.028 120.403 120.400 0.051 0.000 2.736 93 D HA 0.398 5.037 4.640 -0.001 0.000 0.223 93 D C -1.642 174.664 176.300 0.010 0.000 1.231 93 D CA -0.231 53.794 54.000 0.042 0.000 0.818 93 D CB 2.588 43.433 40.800 0.075 0.000 1.587 93 D HN 0.554 nan 8.370 nan 0.000 0.463 94 S N 0.776 116.471 115.700 -0.008 0.000 2.513 94 S HA 0.746 5.215 4.470 -0.001 0.000 0.299 94 S C -1.354 173.236 174.600 -0.017 0.000 1.087 94 S CA -0.724 57.446 58.200 -0.049 0.000 1.012 94 S CB 1.900 65.055 63.200 -0.076 0.000 1.044 94 S HN 0.369 nan 8.310 nan 0.000 0.485 95 V N 2.666 122.564 119.914 -0.026 0.000 2.789 95 V HA 0.758 4.878 4.120 -0.001 0.000 0.311 95 V C -1.040 175.088 176.094 0.057 0.000 1.073 95 V CA -0.100 62.234 62.300 0.057 0.000 0.921 95 V CB 2.293 34.211 31.823 0.158 0.000 1.009 95 V HN 0.952 nan 8.190 nan 0.000 0.426 96 T N 7.194 121.803 114.554 0.093 0.000 2.861 96 T HA 0.757 5.106 4.350 -0.001 0.000 0.287 96 T C -0.974 173.843 174.700 0.196 0.000 1.003 96 T CA -0.175 61.954 62.100 0.049 0.000 0.977 96 T CB 1.186 70.021 68.868 -0.055 0.000 0.996 96 T HN 0.703 nan 8.240 nan 0.000 0.448 97 F N -0.705 119.272 119.950 0.046 0.000 2.613 97 F HA 0.724 5.250 4.527 -0.001 0.000 0.314 97 F C -0.811 175.021 175.800 0.053 0.000 1.075 97 F CA -1.475 56.559 58.000 0.057 0.000 0.945 97 F CB 0.809 39.859 39.000 0.083 0.000 1.310 97 F HN 0.215 nan 8.300 nan 0.000 0.467 98 D N 1.511 122.004 120.400 0.155 0.000 2.351 98 D HA 0.183 4.822 4.640 -0.001 0.000 0.251 98 D C 1.142 177.488 176.300 0.075 0.000 1.137 98 D CA -0.102 53.927 54.000 0.049 0.000 0.879 98 D CB 2.279 43.121 40.800 0.071 0.000 1.181 98 D HN 0.482 nan 8.370 nan 0.000 0.448 99 V N 2.208 122.100 119.914 -0.036 0.000 2.970 99 V HA -0.195 3.925 4.120 -0.001 0.000 0.260 99 V C 2.287 178.403 176.094 0.036 0.000 1.100 99 V CA 1.725 64.015 62.300 -0.018 0.000 1.122 99 V CB -0.507 31.274 31.823 -0.070 0.000 0.721 99 V HN 0.601 nan 8.190 nan 0.000 0.483 100 S N 0.149 115.873 115.700 0.040 0.000 2.474 100 S HA -0.168 4.301 4.470 -0.001 0.000 0.235 100 S C 1.720 176.356 174.600 0.060 0.000 0.997 100 S CA 0.930 59.157 58.200 0.045 0.000 0.949 100 S CB -0.396 62.827 63.200 0.037 0.000 0.766 100 S HN 0.658 nan 8.310 nan 0.000 0.517 101 K N 0.528 120.974 120.400 0.077 0.000 2.432 101 K HA 0.240 4.559 4.320 -0.001 0.000 0.196 101 K C -0.004 176.605 176.600 0.016 0.000 1.038 101 K CA 0.308 56.632 56.287 0.062 0.000 0.986 101 K CB -0.182 32.366 32.500 0.081 0.000 0.782 101 K HN 0.422 nan 8.250 nan 0.000 0.485 102 L N 2.269 123.499 121.223 0.012 0.000 2.317 102 L HA 0.304 4.643 4.340 -0.001 0.000 0.281 102 L C -0.181 176.781 176.870 0.152 0.000 1.024 102 L CA -0.929 53.903 54.840 -0.014 0.000 0.810 102 L CB 1.330 43.337 42.059 -0.085 0.000 1.240 102 L HN -0.013 nan 8.230 nan 0.000 0.427 103 K N 1.204 121.786 120.400 0.303 0.000 2.208 103 K HA 0.478 4.797 4.320 -0.001 0.000 0.247 103 K C -0.757 175.963 176.600 0.200 0.000 0.953 103 K CA -0.992 55.418 56.287 0.205 0.000 0.837 103 K CB 1.797 34.394 32.500 0.161 0.000 1.131 103 K HN 0.269 nan 8.250 nan 0.000 0.431 104 E N 0.675 120.949 120.200 0.125 0.000 2.480 104 E HA -0.001 4.348 4.350 -0.001 0.000 0.258 104 E C 0.981 177.631 176.600 0.083 0.000 0.984 104 E CA 1.609 58.071 56.400 0.104 0.000 0.930 104 E CB 0.680 30.422 29.700 0.070 0.000 0.936 104 E HN 0.964 nan 8.360 nan 0.000 0.466 105 G N 3.907 112.764 108.800 0.094 0.000 2.320 105 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.242 105 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.242 105 G C 0.452 175.343 174.900 -0.015 0.000 1.033 105 G CA 0.432 45.555 45.100 0.038 0.000 0.620 105 G HN 0.536 nan 8.290 nan 0.000 0.517 106 E N 1.403 121.588 120.200 -0.024 0.000 2.376 106 E HA 0.355 4.704 4.350 -0.001 0.000 0.266 106 E C -0.071 176.387 176.600 -0.237 0.000 1.009 106 E CA -0.196 56.079 56.400 -0.208 0.000 0.902 106 E CB 0.270 29.732 29.700 -0.397 0.000 0.972 106 E HN 0.240 nan 8.360 nan 0.000 0.439 107 Q N 3.784 123.427 119.800 -0.262 0.000 2.406 107 Q HA 0.153 4.493 4.340 -0.001 0.000 0.242 107 Q C -1.130 174.759 176.000 -0.185 0.000 1.036 107 Q CA -0.091 55.630 55.803 -0.135 0.000 0.904 107 Q CB 0.322 28.988 28.738 -0.120 0.000 1.244 107 Q HN 0.450 nan 8.270 nan 0.000 0.478 108 Y N 1.154 121.504 120.300 0.084 0.000 2.316 108 Y HA 0.324 4.874 4.550 -0.001 0.000 0.324 108 Y C 0.716 176.671 175.900 0.091 0.000 1.267 108 Y CA -0.393 57.753 58.100 0.077 0.000 1.311 108 Y CB 0.863 39.368 38.460 0.075 0.000 1.267 108 Y HN 0.341 nan 8.280 nan 0.000 0.516 109 M N 3.458 123.212 119.600 0.257 0.000 2.294 109 M HA 0.302 4.781 4.480 -0.001 0.000 0.335 109 M C -1.045 175.394 176.300 0.232 0.000 1.079 109 M CA -0.843 54.577 55.300 0.200 0.000 0.982 109 M CB 0.943 33.641 32.600 0.163 0.000 1.651 109 M HN 0.610 nan 8.290 nan 0.000 0.437 110 F N 2.669 122.625 119.950 0.009 0.000 2.480 110 F HA 0.949 5.476 4.527 -0.001 0.000 0.329 110 F C -1.159 174.587 175.800 -0.090 0.000 1.091 110 F CA -1.040 56.694 58.000 -0.443 0.000 0.972 110 F CB 1.146 39.704 39.000 -0.738 0.000 1.150 110 F HN 0.527 nan 8.300 nan 0.000 0.467 111 F N 0.932 120.863 119.950 -0.030 0.000 2.817 111 F HA 0.583 5.110 4.527 -0.001 0.000 0.317 111 F C -1.606 174.379 175.800 0.309 0.000 1.168 111 F CA -1.997 56.115 58.000 0.187 0.000 0.911 111 F CB 0.440 39.462 39.000 0.035 0.000 1.337 111 F HN 0.831 nan 8.300 nan 0.000 0.464 112 C N 1.394 121.005 119.300 0.518 0.000 2.355 112 C HA 0.654 5.114 4.460 -0.001 0.000 0.332 112 C C 1.319 176.547 174.990 0.397 0.000 1.255 112 C CA 0.587 59.842 59.018 0.395 0.000 1.792 112 C CB 0.677 28.583 27.740 0.277 0.000 2.300 112 C HN 1.057 nan 8.230 nan 0.000 0.515 113 T N 1.958 116.708 114.554 0.327 0.000 3.086 113 T HA 0.172 4.521 4.350 -0.001 0.000 0.250 113 T C 0.217 174.941 174.700 0.041 0.000 1.074 113 T CA -0.169 62.078 62.100 0.245 0.000 0.988 113 T CB -0.361 68.663 68.868 0.261 0.000 0.988 113 T HN 0.618 nan 8.240 nan 0.000 0.530 114 F N 3.644 123.494 119.950 -0.167 0.000 2.529 114 F HA 0.345 4.871 4.527 -0.001 0.000 0.365 114 F C -2.317 173.125 175.800 -0.596 0.000 1.102 114 F CA -2.526 55.109 58.000 -0.607 0.000 1.271 114 F CB 0.434 38.963 39.000 -0.786 0.000 1.120 114 F HN -0.050 nan 8.300 nan 0.000 0.579 115 P HA 0.046 nan 4.420 nan 0.000 0.253 115 P C 0.451 177.706 177.300 -0.075 0.000 1.159 115 P CA 2.002 64.805 63.100 -0.495 0.000 0.779 115 P CB -0.079 31.228 31.700 -0.655 0.000 0.745 116 G N 2.574 111.382 108.800 0.015 0.000 2.241 116 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.244 116 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.244 116 G C 1.147 176.184 174.900 0.228 0.000 0.998 116 G CA 0.203 45.377 45.100 0.122 0.000 0.621 116 G HN 0.633 nan 8.290 nan 0.000 0.519 117 H N 1.128 120.252 119.070 0.090 0.000 2.421 117 H HA -0.061 4.495 4.556 -0.001 0.000 0.298 117 H C 2.961 178.307 175.328 0.029 0.000 1.087 117 H CA 1.542 57.633 56.048 0.071 0.000 1.330 117 H CB 0.072 29.914 29.762 0.132 0.000 1.388 117 H HN 0.664 nan 8.280 nan 0.000 0.526 118 S N 0.928 116.734 115.700 0.176 0.000 2.469 118 S HA -0.106 4.364 4.470 -0.001 0.000 0.238 118 S C 2.302 176.920 174.600 0.030 0.000 0.998 118 S CA 0.614 58.880 58.200 0.110 0.000 0.957 118 S CB -0.178 63.050 63.200 0.047 0.000 0.764 118 S HN 0.438 nan 8.310 nan 0.000 0.514 119 A N 1.435 124.266 122.820 0.018 0.000 1.933 119 A HA 0.148 4.467 4.320 -0.001 0.000 0.218 119 A C 2.105 179.679 177.584 -0.017 0.000 1.175 119 A CA 1.355 53.386 52.037 -0.010 0.000 0.628 119 A CB -0.348 18.648 19.000 -0.006 0.000 0.814 119 A HN 0.526 nan 8.150 nan 0.000 0.444 120 L N -2.040 119.169 121.223 -0.023 0.000 2.642 120 L HA 0.340 4.680 4.340 -0.001 0.000 0.233 120 L C 0.775 177.622 176.870 -0.039 0.000 1.077 120 L CA 0.580 55.397 54.840 -0.039 0.000 0.879 120 L CB -0.631 41.389 42.059 -0.064 0.000 1.151 120 L HN 0.367 nan 8.230 nan 0.000 0.495 121 M N 2.676 122.245 119.600 -0.050 0.000 3.117 121 M HA 0.205 4.684 4.480 -0.001 0.000 0.292 121 M C -0.161 176.264 176.300 0.208 0.000 1.357 121 M CA 0.063 55.327 55.300 -0.060 0.000 1.463 121 M CB 0.097 32.443 32.600 -0.423 0.000 1.105 121 M HN -0.017 nan 8.290 nan 0.000 0.553 122 K N 0.813 121.303 120.400 0.150 0.000 2.536 122 K HA 0.942 5.262 4.320 -0.001 0.000 0.269 122 K C -1.100 175.274 176.600 -0.378 0.000 0.965 122 K CA -0.612 55.651 56.287 -0.040 0.000 0.860 122 K CB 2.261 34.744 32.500 -0.029 0.000 1.423 122 K HN 0.443 nan 8.250 nan 0.000 0.438 123 G N -0.050 108.224 108.800 -0.878 0.000 2.488 123 G HA2 0.482 4.441 3.960 -0.001 0.000 0.301 123 G HA3 0.482 4.441 3.960 -0.001 0.000 0.301 123 G C -1.405 173.123 174.900 -0.620 0.000 1.339 123 G CA -0.280 44.258 45.100 -0.937 0.000 0.803 123 G HN 0.904 nan 8.290 nan 0.000 0.482 124 T N -1.986 112.513 114.554 -0.091 0.000 2.945 124 T HA 0.780 5.130 4.350 -0.001 0.000 0.286 124 T C -0.604 174.379 174.700 0.471 0.000 1.025 124 T CA -0.718 61.495 62.100 0.188 0.000 1.039 124 T CB 1.961 70.923 68.868 0.157 0.000 1.068 124 T HN 1.106 nan 8.240 nan 0.000 0.497 125 L N 2.992 124.480 121.223 0.441 0.000 2.470 125 L HA 0.628 4.968 4.340 -0.001 0.000 0.268 125 L C -1.116 176.012 176.870 0.429 0.000 0.964 125 L CA -0.494 54.586 54.840 0.400 0.000 0.839 125 L CB 1.648 43.937 42.059 0.384 0.000 1.276 125 L HN 1.132 nan 8.230 nan 0.000 0.403 126 H N 3.883 123.057 119.070 0.173 0.000 3.017 126 H HA 0.411 4.967 4.556 -0.001 0.000 0.346 126 H C -1.747 173.622 175.328 0.069 0.000 1.286 126 H CA -1.080 55.072 56.048 0.173 0.000 1.120 126 H CB 1.318 31.160 29.762 0.132 0.000 1.860 126 H HN 0.571 nan 8.280 nan 0.000 0.542 127 L N 2.324 123.603 121.223 0.092 0.000 2.367 127 L HA 0.252 4.591 4.340 -0.001 0.000 0.275 127 L C 0.667 177.500 176.870 -0.062 0.000 1.129 127 L CA -0.205 54.620 54.840 -0.024 0.000 0.839 127 L CB 0.692 42.787 42.059 0.060 0.000 1.133 127 L HN 0.660 nan 8.230 nan 0.000 0.453 128 K N 0.000 120.325 120.400 -0.125 0.000 2.780 128 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 128 K CB 0.000 32.420 32.500 -0.133 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543