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 2tsa_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL AKGTLTLK 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 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 E N -1.480 118.727 120.200 0.012 0.000 3.302 2 E HA -0.295 4.057 4.350 0.004 0.000 0.430 2 E C 0.503 177.124 176.600 0.035 0.000 1.543 2 E CA 2.934 59.339 56.400 0.008 0.000 1.197 2 E CB -1.660 28.024 29.700 -0.026 0.000 1.429 2 E HN 1.480 nan 8.360 nan 0.000 0.455 3 c N 1.269 119.830 118.600 -0.065 0.000 2.859 3 c HA 0.738 5.310 4.570 0.004 0.000 0.256 3 c C -0.146 173.591 174.090 -0.589 0.000 1.660 3 c CA 0.156 56.409 56.329 -0.126 0.000 1.755 3 c CB -1.335 41.121 42.510 -0.090 0.000 3.127 3 c HN 0.557 nan 8.230 nan 0.000 0.494 4 S N -0.761 114.549 115.700 -0.650 0.000 2.615 4 S HA 0.849 5.321 4.470 0.004 0.000 0.269 4 S C -1.582 172.655 174.600 -0.604 0.000 1.161 4 S CA -0.556 57.128 58.200 -0.860 0.000 0.817 4 S CB 1.913 64.822 63.200 -0.486 0.000 1.131 4 S HN 0.266 nan 8.310 nan 0.000 0.467 5 V N 0.642 120.226 119.914 -0.550 0.000 3.048 5 V HA 0.614 4.737 4.120 0.004 0.000 0.303 5 V C -2.172 173.740 176.094 -0.302 0.000 1.214 5 V CA -0.570 61.548 62.300 -0.303 0.000 0.984 5 V CB 2.400 34.133 31.823 -0.150 0.000 1.054 5 V HN 1.063 nan 8.190 nan 0.000 0.430 6 D N 5.095 125.369 120.400 -0.209 0.000 2.440 6 D HA 0.498 5.140 4.640 0.004 0.000 0.239 6 D C -0.471 175.740 176.300 -0.149 0.000 1.084 6 D CA 0.097 53.991 54.000 -0.177 0.000 0.843 6 D CB 1.730 42.460 40.800 -0.116 0.000 1.097 6 D HN 0.608 nan 8.370 nan 0.000 0.531 7 I N 0.421 120.880 120.570 -0.185 0.000 2.693 7 I HA 0.475 4.647 4.170 0.004 0.000 0.303 7 I C -1.308 174.800 176.117 -0.015 0.000 1.025 7 I CA -0.632 60.592 61.300 -0.128 0.000 1.086 7 I CB 1.866 39.706 38.000 -0.266 0.000 1.268 7 I HN 0.167 nan 8.210 nan 0.000 0.440 8 Q N 4.035 123.886 119.800 0.085 0.000 2.353 8 Q HA 0.593 4.935 4.340 0.004 0.000 0.268 8 Q C -0.546 175.604 176.000 0.251 0.000 1.045 8 Q CA -0.786 55.107 55.803 0.149 0.000 0.811 8 Q CB 2.342 31.147 28.738 0.112 0.000 1.305 8 Q HN 0.871 nan 8.270 nan 0.000 0.447 9 G N 1.902 110.821 108.800 0.199 0.000 2.370 9 G HA2 0.392 4.354 3.960 0.004 0.000 0.317 9 G HA3 0.392 4.354 3.960 0.004 0.000 0.317 9 G C -0.540 174.319 174.900 -0.068 0.000 1.162 9 G CA -0.428 44.630 45.100 -0.071 0.000 0.922 9 G HN 0.637 nan 8.290 nan 0.000 0.454 10 N N 0.639 119.315 118.700 -0.039 0.000 2.566 10 N HA 0.248 4.990 4.740 0.004 0.000 0.299 10 N C 0.026 175.637 175.510 0.170 0.000 1.277 10 N CA -0.950 52.156 53.050 0.093 0.000 0.965 10 N CB 0.836 39.361 38.487 0.063 0.000 1.142 10 N HN 0.129 nan 8.380 nan 0.000 0.596 11 D N -1.390 119.108 120.400 0.163 0.000 2.324 11 D HA 0.042 4.684 4.640 0.004 0.000 0.235 11 D C -0.002 176.320 176.300 0.037 0.000 1.095 11 D CA 0.599 54.679 54.000 0.134 0.000 0.871 11 D CB -0.026 40.840 40.800 0.110 0.000 0.906 11 D HN 0.452 nan 8.370 nan 0.000 0.522 12 Q N -0.926 118.873 119.800 -0.002 0.000 2.179 12 Q HA 0.345 4.687 4.340 0.004 0.000 0.213 12 Q C 0.556 176.480 176.000 -0.126 0.000 0.833 12 Q CA -0.117 55.657 55.803 -0.049 0.000 0.990 12 Q CB 0.364 29.081 28.738 -0.034 0.000 1.132 12 Q HN 0.069 nan 8.270 nan 0.000 0.493 13 M N -0.688 118.807 119.600 -0.174 0.000 2.921 13 M HA -0.287 4.195 4.480 0.004 0.000 0.206 13 M C -0.825 175.221 176.300 -0.424 0.000 0.574 13 M CA 0.849 55.932 55.300 -0.363 0.000 0.746 13 M CB -1.504 30.820 32.600 -0.461 0.000 2.693 13 M HN 0.251 nan 8.290 nan 0.000 0.439 14 Q N -0.461 119.142 119.800 -0.329 0.000 2.306 14 Q HA 0.712 5.054 4.340 0.004 0.000 0.265 14 Q C -0.638 175.202 176.000 -0.266 0.000 1.022 14 Q CA -0.741 54.900 55.803 -0.269 0.000 0.853 14 Q CB 1.643 30.323 28.738 -0.097 0.000 1.327 14 Q HN 0.098 nan 8.270 nan 0.000 0.449 15 F N 1.717 121.636 119.950 -0.052 0.000 2.378 15 F HA 0.125 4.654 4.527 0.003 0.000 0.325 15 F C 1.475 177.309 175.800 0.057 0.000 1.097 15 F CA -1.046 56.972 58.000 0.030 0.000 1.079 15 F CB 0.692 39.815 39.000 0.205 0.000 1.240 15 F HN 0.603 nan 8.300 nan 0.000 0.519 16 N N -0.548 118.339 118.700 0.312 0.000 2.461 16 N HA -0.059 4.683 4.740 0.004 0.000 0.188 16 N C 0.144 175.756 175.510 0.170 0.000 1.134 16 N CA 0.475 53.631 53.050 0.177 0.000 0.878 16 N CB 0.083 38.641 38.487 0.118 0.000 0.972 16 N HN 0.533 nan 8.380 nan 0.000 0.456 17 T N -0.889 113.811 114.554 0.244 0.000 2.864 17 T HA 0.382 4.734 4.350 0.004 0.000 0.299 17 T C -0.874 174.046 174.700 0.366 0.000 1.166 17 T CA -0.784 61.458 62.100 0.237 0.000 1.007 17 T CB 1.048 70.022 68.868 0.176 0.000 1.219 17 T HN 0.090 nan 8.240 nan 0.000 0.506 18 N N 0.677 119.560 118.700 0.305 0.000 2.143 18 N HA 0.408 5.150 4.740 0.004 0.000 0.222 18 N C -0.442 175.250 175.510 0.303 0.000 1.264 18 N CA -0.151 53.061 53.050 0.271 0.000 0.897 18 N CB 1.605 40.173 38.487 0.134 0.000 1.092 18 N HN 0.705 nan 8.380 nan 0.000 0.516 19 A N 0.765 123.799 122.820 0.357 0.000 2.520 19 A HA 0.785 5.107 4.320 0.004 0.000 0.298 19 A C -1.339 176.405 177.584 0.266 0.000 1.051 19 A CA -0.476 51.750 52.037 0.315 0.000 0.690 19 A CB 1.478 20.586 19.000 0.180 0.000 1.281 19 A HN 0.061 nan 8.150 nan 0.000 0.402 20 I N 1.165 121.880 120.570 0.243 0.000 2.569 20 I HA 0.411 4.583 4.170 0.004 0.000 0.290 20 I C -0.627 175.530 176.117 0.067 0.000 1.088 20 I CA -0.383 60.984 61.300 0.111 0.000 1.047 20 I CB 2.871 40.889 38.000 0.029 0.000 1.237 20 I HN 0.589 nan 8.210 nan 0.000 0.421 21 T N 5.192 119.759 114.554 0.021 0.000 2.770 21 T HA 0.401 4.753 4.350 0.004 0.000 0.283 21 T C -0.306 174.320 174.700 -0.124 0.000 0.988 21 T CA -0.437 61.652 62.100 -0.017 0.000 0.957 21 T CB 1.542 70.424 68.868 0.022 0.000 0.930 21 T HN 0.165 nan 8.240 nan 0.000 0.443 22 V N 4.242 124.014 119.914 -0.237 0.000 2.318 22 V HA 0.191 4.313 4.120 0.004 0.000 0.271 22 V C 0.644 176.644 176.094 -0.157 0.000 1.030 22 V CA -0.974 61.074 62.300 -0.421 0.000 0.844 22 V CB 0.948 32.375 31.823 -0.660 0.000 1.015 22 V HN 0.866 nan 8.190 nan 0.000 0.460 23 D N 5.044 125.410 120.400 -0.056 0.000 2.472 23 D HA -0.048 4.594 4.640 0.004 0.000 0.248 23 D C 1.401 177.689 176.300 -0.019 0.000 1.174 23 D CA -0.006 53.988 54.000 -0.010 0.000 0.883 23 D CB 0.976 41.791 40.800 0.025 0.000 1.149 23 D HN 0.738 nan 8.370 nan 0.000 0.488 24 K N 1.585 121.978 120.400 -0.013 0.000 2.360 24 K HA -0.153 4.169 4.320 0.004 0.000 0.201 24 K C 1.240 177.837 176.600 -0.005 0.000 1.046 24 K CA 1.333 57.615 56.287 -0.009 0.000 0.940 24 K CB -0.046 32.456 32.500 0.003 0.000 0.748 24 K HN 0.267 nan 8.250 nan 0.000 0.465 25 S N -0.024 115.675 115.700 -0.001 0.000 2.548 25 S HA 0.093 4.565 4.470 0.004 0.000 0.215 25 S C 0.859 175.456 174.600 -0.004 0.000 0.976 25 S CA -0.446 57.754 58.200 -0.001 0.000 0.908 25 S CB -0.512 62.688 63.200 -0.000 0.000 0.781 25 S HN 0.314 nan 8.310 nan 0.000 0.519 26 c N 2.487 121.089 118.600 0.002 0.000 2.676 26 c HA 0.312 4.884 4.570 0.004 0.000 0.416 26 c C 1.750 175.828 174.090 -0.020 0.000 1.299 26 c CA -0.308 56.023 56.329 0.003 0.000 2.048 26 c CB 0.264 42.807 42.510 0.055 0.000 2.713 26 c HN 0.557 nan 8.230 nan 0.000 0.624 27 K N 0.101 120.481 120.400 -0.035 0.000 2.308 27 K HA 0.086 4.408 4.320 0.004 0.000 0.197 27 K C 0.541 177.101 176.600 -0.066 0.000 1.049 27 K CA 0.697 56.959 56.287 -0.041 0.000 0.991 27 K CB 0.227 32.705 32.500 -0.036 0.000 0.836 27 K HN 0.667 nan 8.250 nan 0.000 0.500 28 Q N -0.702 119.041 119.800 -0.095 0.000 2.451 28 Q HA 0.324 4.666 4.340 0.004 0.000 0.281 28 Q C -1.551 174.335 176.000 -0.191 0.000 1.099 28 Q CA -0.674 55.028 55.803 -0.168 0.000 0.806 28 Q CB 2.138 30.790 28.738 -0.144 0.000 1.419 28 Q HN -0.039 nan 8.270 nan 0.000 0.427 29 F N 0.156 119.740 119.950 -0.610 0.000 2.556 29 F HA 0.458 4.987 4.527 0.003 0.000 0.314 29 F C -0.873 174.583 175.800 -0.572 0.000 1.106 29 F CA -0.249 57.385 58.000 -0.610 0.000 0.911 29 F CB 2.083 40.650 39.000 -0.722 0.000 1.190 29 F HN 0.285 nan 8.300 nan 0.000 0.448 30 T N 5.336 119.415 114.554 -0.791 0.000 2.779 30 T HA 0.589 4.941 4.350 0.004 0.000 0.280 30 T C -1.096 173.210 174.700 -0.657 0.000 0.987 30 T CA -0.538 61.238 62.100 -0.541 0.000 0.966 30 T CB 1.504 70.115 68.868 -0.428 0.000 0.933 30 T HN 0.328 nan 8.240 nan 0.000 0.442 31 V N 4.866 124.499 119.914 -0.468 0.000 2.409 31 V HA 0.412 4.534 4.120 0.004 0.000 0.291 31 V C -0.272 175.546 176.094 -0.459 0.000 1.020 31 V CA -1.044 60.885 62.300 -0.619 0.000 0.848 31 V CB 1.524 32.669 31.823 -1.129 0.000 0.990 31 V HN 0.775 nan 8.190 nan 0.000 0.430 32 N N 4.487 122.955 118.700 -0.387 0.000 2.437 32 N HA 0.478 5.220 4.740 0.004 0.000 0.259 32 N C -0.960 174.419 175.510 -0.217 0.000 0.983 32 N CA -0.359 52.542 53.050 -0.249 0.000 0.937 32 N CB 2.426 40.796 38.487 -0.195 0.000 1.122 32 N HN 0.539 nan 8.380 nan 0.000 0.499 33 L N 2.226 123.368 121.223 -0.135 0.000 2.305 33 L HA 0.481 4.823 4.340 0.004 0.000 0.284 33 L C -0.019 176.878 176.870 0.046 0.000 1.013 33 L CA -0.284 54.529 54.840 -0.045 0.000 0.819 33 L CB 1.194 43.263 42.059 0.018 0.000 1.227 33 L HN 0.525 nan 8.230 nan 0.000 0.417 34 S N 2.494 118.242 115.700 0.079 0.000 2.638 34 S HA 0.534 5.007 4.470 0.004 0.000 0.302 34 S C -0.818 173.919 174.600 0.228 0.000 1.096 34 S CA -0.604 57.671 58.200 0.125 0.000 0.953 34 S CB 1.259 64.505 63.200 0.077 0.000 1.107 34 S HN 0.832 nan 8.310 nan 0.000 0.503 35 H N 1.680 120.819 119.070 0.115 0.000 2.675 35 H HA 0.353 4.911 4.556 0.003 0.000 0.258 35 H C -1.955 173.425 175.328 0.087 0.000 1.271 35 H CA -2.476 53.657 56.048 0.142 0.000 1.462 35 H CB 1.225 31.062 29.762 0.126 0.000 1.467 35 H HN 0.472 nan 8.280 nan 0.000 0.501 36 P HA -0.211 nan 4.420 nan 0.000 0.212 36 P C 1.267 178.658 177.300 0.153 0.000 1.174 36 P CA 1.539 64.755 63.100 0.193 0.000 0.934 36 P CB 0.018 31.810 31.700 0.153 0.000 0.791 37 G N -0.554 108.371 108.800 0.209 0.000 2.466 37 G HA2 -0.138 3.824 3.960 0.004 0.000 0.204 37 G HA3 -0.138 3.824 3.960 0.004 0.000 0.204 37 G C 0.788 175.675 174.900 -0.021 0.000 1.600 37 G CA 0.590 45.738 45.100 0.080 0.000 1.038 37 G HN 0.321 nan 8.290 nan 0.000 0.515 38 N N -1.414 117.268 118.700 -0.030 0.000 2.181 38 N HA 0.251 4.993 4.740 0.004 0.000 0.207 38 N C -0.030 175.433 175.510 -0.078 0.000 1.182 38 N CA -0.304 52.714 53.050 -0.052 0.000 0.893 38 N CB 0.479 38.953 38.487 -0.020 0.000 1.032 38 N HN 0.156 nan 8.380 nan 0.000 0.513 39 L N 1.692 122.855 121.223 -0.100 0.000 2.360 39 L HA 0.513 4.855 4.340 0.004 0.000 0.271 39 L C -2.076 174.696 176.870 -0.164 0.000 1.057 39 L CA -2.047 52.737 54.840 -0.094 0.000 0.803 39 L CB 0.686 42.718 42.059 -0.044 0.000 1.207 39 L HN -0.129 nan 8.230 nan 0.000 0.445 40 P HA 0.065 nan 4.420 nan 0.000 0.276 40 P C -0.101 177.156 177.300 -0.072 0.000 1.252 40 P CA -0.607 62.442 63.100 -0.085 0.000 0.802 40 P CB 1.180 32.861 31.700 -0.032 0.000 1.035 41 K N 2.237 122.614 120.400 -0.038 0.000 2.059 41 K HA -0.220 4.102 4.320 0.004 0.000 0.212 41 K C 1.687 178.342 176.600 0.092 0.000 1.050 41 K CA 2.294 58.588 56.287 0.011 0.000 0.927 41 K CB -0.466 32.062 32.500 0.047 0.000 0.714 41 K HN 0.471 nan 8.250 nan 0.000 0.447 42 N N -0.089 118.692 118.700 0.136 0.000 2.396 42 N HA -0.105 4.638 4.740 0.004 0.000 0.180 42 N C 1.406 177.106 175.510 0.316 0.000 1.028 42 N CA 1.231 54.440 53.050 0.264 0.000 0.893 42 N CB 0.143 38.724 38.487 0.157 0.000 0.967 42 N HN 0.125 nan 8.380 nan 0.000 0.440 43 V N -0.292 119.704 119.914 0.137 0.000 3.565 43 V HA 0.201 4.323 4.120 0.004 0.000 0.260 43 V C 0.697 176.756 176.094 -0.059 0.000 1.231 43 V CA 0.553 62.924 62.300 0.118 0.000 1.100 43 V CB -0.198 31.661 31.823 0.059 0.000 0.807 43 V HN 0.290 nan 8.190 nan 0.000 0.454 44 M N 0.475 119.893 119.600 -0.304 0.000 5.635 44 M HA 0.425 4.907 4.480 0.004 0.000 0.661 44 M C -0.072 175.912 176.300 -0.525 0.000 2.438 44 M CA -0.117 54.895 55.300 -0.480 0.000 0.262 44 M CB 0.035 32.553 32.600 -0.136 0.000 1.810 44 M HN 0.117 nan 8.290 nan 0.000 0.707 45 G N 0.659 109.037 108.800 -0.702 0.000 2.539 45 G HA2 0.579 4.541 3.960 0.004 0.000 0.258 45 G HA3 0.579 4.541 3.960 0.004 0.000 0.258 45 G C -0.984 173.797 174.900 -0.198 0.000 1.202 45 G CA -0.084 44.866 45.100 -0.251 0.000 0.851 45 G HN 0.619 nan 8.290 nan 0.000 0.556 46 H N 0.223 119.388 119.070 0.159 0.000 2.865 46 H HA 0.323 4.881 4.556 0.003 0.000 0.362 46 H C -0.305 175.196 175.328 0.289 0.000 1.114 46 H CA -0.870 55.294 56.048 0.194 0.000 1.208 46 H CB 2.166 31.979 29.762 0.085 0.000 1.727 46 H HN 0.678 nan 8.280 nan 0.000 0.534 47 N N 0.720 119.702 118.700 0.470 0.000 2.545 47 N HA 0.244 4.986 4.740 0.004 0.000 0.289 47 N C -1.191 174.613 175.510 0.490 0.000 1.279 47 N CA -0.903 52.398 53.050 0.418 0.000 0.824 47 N CB 1.882 40.573 38.487 0.341 0.000 1.395 47 N HN 0.611 nan 8.380 nan 0.000 0.526 48 W N 0.779 122.196 121.300 0.195 0.000 2.475 48 W HA 0.644 5.306 4.660 0.003 0.000 0.320 48 W C -1.859 174.662 176.519 0.003 0.000 1.022 48 W CA -0.503 56.897 57.345 0.092 0.000 1.240 48 W CB 1.009 30.444 29.460 -0.042 0.000 1.328 48 W HN 0.310 nan 8.180 nan 0.000 0.439 49 V N 7.374 126.904 119.914 -0.640 0.000 2.735 49 V HA 0.540 4.662 4.120 0.004 0.000 0.310 49 V C -1.082 174.241 176.094 -1.286 0.000 1.061 49 V CA -1.053 60.812 62.300 -0.724 0.000 0.913 49 V CB 1.583 33.053 31.823 -0.589 0.000 1.005 49 V HN 0.418 nan 8.190 nan 0.000 0.428 50 L N 4.253 124.956 121.223 -0.866 0.000 2.365 50 L HA 0.950 5.292 4.340 0.004 0.000 0.273 50 L C -0.115 176.625 176.870 -0.217 0.000 1.000 50 L CA 0.457 54.902 54.840 -0.658 0.000 0.819 50 L CB 2.036 43.680 42.059 -0.691 0.000 1.284 50 L HN 0.966 nan 8.230 nan 0.000 0.418 51 S N 0.638 116.365 115.700 0.045 0.000 2.643 51 S HA 0.646 5.118 4.470 0.004 0.000 0.270 51 S C -0.517 174.247 174.600 0.273 0.000 1.166 51 S CA -0.256 58.050 58.200 0.176 0.000 0.815 51 S CB 0.889 64.228 63.200 0.232 0.000 1.139 51 S HN 0.881 nan 8.310 nan 0.000 0.472 52 T N -0.874 113.811 114.554 0.218 0.000 2.900 52 T HA 0.543 4.895 4.350 0.004 0.000 0.307 52 T C 1.597 176.315 174.700 0.029 0.000 1.065 52 T CA -0.183 61.964 62.100 0.077 0.000 1.105 52 T CB 0.468 69.335 68.868 -0.001 0.000 0.979 52 T HN 1.453 nan 8.240 nan 0.000 0.544 53 A N 1.635 124.429 122.820 -0.042 0.000 2.070 53 A HA 0.181 4.503 4.320 0.004 0.000 0.220 53 A C 2.522 180.071 177.584 -0.058 0.000 1.159 53 A CA 1.519 53.530 52.037 -0.043 0.000 0.656 53 A CB -1.308 17.654 19.000 -0.064 0.000 0.800 53 A HN 1.181 nan 8.150 nan 0.000 0.453 54 A N -0.109 122.679 122.820 -0.053 0.000 1.872 54 A HA -0.085 4.237 4.320 0.004 0.000 0.214 54 A C 1.634 179.192 177.584 -0.044 0.000 1.187 54 A CA 1.595 53.602 52.037 -0.049 0.000 0.614 54 A CB -0.358 18.617 19.000 -0.042 0.000 0.826 54 A HN 0.382 nan 8.150 nan 0.000 0.442 55 D N -0.888 119.499 120.400 -0.021 0.000 2.363 55 D HA -0.022 4.620 4.640 0.004 0.000 0.220 55 D C 1.678 177.953 176.300 -0.041 0.000 0.994 55 D CA 0.460 54.453 54.000 -0.012 0.000 0.890 55 D CB -0.163 40.656 40.800 0.031 0.000 0.906 55 D HN 0.537 nan 8.370 nan 0.000 0.530 56 M N 0.206 119.749 119.600 -0.094 0.000 2.080 56 M HA -0.239 4.243 4.480 0.004 0.000 0.260 56 M C 1.779 177.880 176.300 -0.332 0.000 1.068 56 M CA 1.422 56.555 55.300 -0.279 0.000 1.109 56 M CB 0.155 32.522 32.600 -0.389 0.000 1.342 56 M HN -0.191 nan 8.290 nan 0.000 0.405 57 Q N 0.076 119.742 119.800 -0.224 0.000 2.135 57 Q HA -0.103 4.239 4.340 0.004 0.000 0.204 57 Q C 2.038 177.959 176.000 -0.131 0.000 0.981 57 Q CA 1.971 57.666 55.803 -0.181 0.000 0.856 57 Q CB -0.978 27.684 28.738 -0.127 0.000 0.902 57 Q HN 0.758 nan 8.270 nan 0.000 0.425 58 G N -0.685 108.058 108.800 -0.095 0.000 2.421 58 G HA2 -0.091 3.871 3.960 0.004 0.000 0.217 58 G HA3 -0.091 3.871 3.960 0.004 0.000 0.217 58 G C 1.560 176.437 174.900 -0.040 0.000 1.143 58 G CA 0.651 45.717 45.100 -0.056 0.000 0.784 58 G HN 0.277 nan 8.290 nan 0.000 0.541 59 V N 0.438 120.329 119.914 -0.037 0.000 2.453 59 V HA -0.098 4.024 4.120 0.004 0.000 0.247 59 V C 2.946 179.051 176.094 0.018 0.000 1.048 59 V CA 1.027 63.342 62.300 0.025 0.000 1.049 59 V CB 0.057 31.955 31.823 0.125 0.000 0.672 59 V HN 0.222 nan 8.190 nan 0.000 0.457 60 V N -0.111 119.759 119.914 -0.072 0.000 2.490 60 V HA -0.248 3.874 4.120 0.004 0.000 0.250 60 V C 2.500 178.559 176.094 -0.058 0.000 1.061 60 V CA 2.582 64.835 62.300 -0.077 0.000 1.064 60 V CB -0.700 30.998 31.823 -0.209 0.000 0.670 60 V HN 0.601 nan 8.190 nan 0.000 0.461 61 T N -0.730 113.787 114.554 -0.061 0.000 2.852 61 T HA -0.101 4.251 4.350 0.004 0.000 0.256 61 T C 1.569 176.251 174.700 -0.030 0.000 1.038 61 T CA 1.306 63.374 62.100 -0.053 0.000 1.141 61 T CB -0.262 68.573 68.868 -0.055 0.000 0.869 61 T HN 0.437 nan 8.240 nan 0.000 0.439 62 D N 0.864 121.254 120.400 -0.015 0.000 2.269 62 D HA 0.044 4.687 4.640 0.004 0.000 0.208 62 D C 2.153 178.463 176.300 0.018 0.000 0.963 62 D CA 0.646 54.645 54.000 -0.001 0.000 0.864 62 D CB -0.525 40.276 40.800 0.002 0.000 0.936 62 D HN 0.460 nan 8.370 nan 0.000 0.505 63 G N 1.286 110.103 108.800 0.028 0.000 2.394 63 G HA2 -0.205 3.757 3.960 0.004 0.000 0.214 63 G HA3 -0.205 3.757 3.960 0.004 0.000 0.214 63 G C 1.545 176.506 174.900 0.101 0.000 1.176 63 G CA 0.693 45.836 45.100 0.071 0.000 0.786 63 G HN 0.345 nan 8.290 nan 0.000 0.533 64 M N 0.653 120.258 119.600 0.009 0.000 2.549 64 M HA 0.354 4.836 4.480 0.004 0.000 0.260 64 M C 2.205 178.522 176.300 0.029 0.000 1.076 64 M CA 1.470 56.733 55.300 -0.061 0.000 1.090 64 M CB 0.038 32.509 32.600 -0.215 0.000 1.418 64 M HN 0.164 nan 8.290 nan 0.000 0.486 65 A N -0.185 122.654 122.820 0.031 0.000 2.132 65 A HA 0.125 4.447 4.320 0.004 0.000 0.213 65 A C 2.011 179.621 177.584 0.045 0.000 1.154 65 A CA 0.929 52.981 52.037 0.025 0.000 0.753 65 A CB -0.352 18.650 19.000 0.004 0.000 0.826 65 A HN 0.572 nan 8.150 nan 0.000 0.469 66 S N -0.648 115.093 115.700 0.069 0.000 2.522 66 S HA 0.383 4.855 4.470 0.004 0.000 0.227 66 S C 1.070 175.672 174.600 0.003 0.000 0.986 66 S CA 0.704 58.926 58.200 0.036 0.000 0.929 66 S CB -0.371 62.845 63.200 0.026 0.000 0.769 66 S HN 1.607 nan 8.310 nan 0.000 0.529 67 G N 0.918 109.749 108.800 0.052 0.000 2.733 67 G HA2 -0.203 3.759 3.960 0.004 0.000 0.686 67 G HA3 -0.203 3.759 3.960 0.004 0.000 0.686 67 G C 0.208 174.764 174.900 -0.572 0.000 1.373 67 G CA -0.204 44.830 45.100 -0.110 0.000 0.838 67 G HN 0.337 nan 8.290 nan 0.000 0.588 68 L N 0.176 120.942 121.223 -0.761 0.000 2.265 68 L HA -0.023 4.319 4.340 0.004 0.000 0.215 68 L C 2.597 179.240 176.870 -0.378 0.000 1.117 68 L CA 2.493 56.830 54.840 -0.837 0.000 0.782 68 L CB -0.197 41.611 42.059 -0.419 0.000 0.914 68 L HN 0.826 nan 8.230 nan 0.000 0.441 69 D N -1.213 119.049 120.400 -0.229 0.000 2.355 69 D HA -0.151 4.491 4.640 0.004 0.000 0.218 69 D C 1.065 177.304 176.300 -0.102 0.000 1.004 69 D CA 0.469 54.397 54.000 -0.120 0.000 0.880 69 D CB 0.071 40.827 40.800 -0.074 0.000 0.911 69 D HN 0.291 nan 8.370 nan 0.000 0.528 70 K N 0.540 120.853 120.400 -0.145 0.000 2.414 70 K HA 0.058 4.380 4.320 0.004 0.000 0.204 70 K C -0.178 176.366 176.600 -0.093 0.000 1.026 70 K CA -0.221 56.012 56.287 -0.091 0.000 1.108 70 K CB 0.727 33.185 32.500 -0.070 0.000 0.855 70 K HN -0.037 nan 8.250 nan 0.000 0.517 71 D N 0.292 120.605 120.400 -0.145 0.000 3.059 71 D HA -0.220 4.422 4.640 0.004 0.000 0.220 71 D C -0.769 175.555 176.300 0.041 0.000 1.169 71 D CA 0.696 54.661 54.000 -0.057 0.000 0.902 71 D CB -1.240 39.589 40.800 0.048 0.000 1.116 71 D HN 0.264 nan 8.370 nan 0.000 0.417 72 Y N -2.289 118.020 120.300 0.016 0.000 3.477 72 Y HA -0.239 4.313 4.550 0.003 0.000 0.216 72 Y C 0.284 176.181 175.900 -0.004 0.000 1.296 72 Y CA 0.594 58.688 58.100 -0.010 0.000 1.535 72 Y CB -1.699 36.752 38.460 -0.015 0.000 1.482 72 Y HN 0.330 nan 8.280 nan 0.000 0.597 73 L N 0.233 121.500 121.223 0.073 0.000 2.464 73 L HA 0.370 4.712 4.340 0.004 0.000 0.266 73 L C 0.084 176.942 176.870 -0.020 0.000 0.965 73 L CA -1.098 53.742 54.840 -0.000 0.000 0.833 73 L CB 2.231 44.210 42.059 -0.134 0.000 1.296 73 L HN 0.112 nan 8.230 nan 0.000 0.405 74 K N 5.169 125.563 120.400 -0.009 0.000 2.350 74 K HA 0.340 4.662 4.320 0.004 0.000 0.279 74 K C -2.328 174.258 176.600 -0.023 0.000 1.027 74 K CA -1.056 55.226 56.287 -0.007 0.000 0.969 74 K CB 0.946 33.448 32.500 0.003 0.000 0.954 74 K HN 0.183 nan 8.250 nan 0.000 0.474 75 P HA 0.080 nan 4.420 nan 0.000 0.274 75 P C -1.002 176.303 177.300 0.007 0.000 1.231 75 P CA 0.046 63.142 63.100 -0.007 0.000 0.790 75 P CB 0.486 32.188 31.700 0.002 0.000 0.951 76 D N -1.622 118.791 120.400 0.022 0.000 2.911 76 D HA -0.161 4.481 4.640 0.004 0.000 0.227 76 D C -0.014 176.303 176.300 0.029 0.000 1.164 76 D CA 1.167 55.187 54.000 0.033 0.000 0.782 76 D CB -1.512 39.305 40.800 0.028 0.000 1.094 76 D HN 0.471 nan 8.370 nan 0.000 0.425 77 D N 0.454 120.866 120.400 0.020 0.000 2.368 77 D HA 0.060 4.702 4.640 0.004 0.000 0.268 77 D C 1.308 177.631 176.300 0.037 0.000 1.298 77 D CA 0.584 54.597 54.000 0.022 0.000 0.938 77 D CB 0.610 41.417 40.800 0.012 0.000 1.101 77 D HN 0.168 nan 8.370 nan 0.000 0.509 78 S N 3.532 119.253 115.700 0.035 0.000 2.547 78 S HA -0.113 4.359 4.470 0.004 0.000 0.235 78 S C 1.512 176.140 174.600 0.046 0.000 0.980 78 S CA 0.481 58.706 58.200 0.041 0.000 0.941 78 S CB 0.062 63.283 63.200 0.034 0.000 0.763 78 S HN 0.476 nan 8.310 nan 0.000 0.532 79 R N 0.300 120.828 120.500 0.047 0.000 2.280 79 R HA 0.271 4.613 4.340 0.004 0.000 0.195 79 R C -0.402 175.939 176.300 0.070 0.000 0.935 79 R CA 0.071 56.205 56.100 0.057 0.000 1.033 79 R CB 0.270 30.601 30.300 0.052 0.000 0.964 79 R HN 0.275 nan 8.270 nan 0.000 0.489 80 V N 2.119 122.072 119.914 0.064 0.000 2.389 80 V HA 0.069 4.191 4.120 0.004 0.000 0.264 80 V C 1.487 177.607 176.094 0.044 0.000 1.049 80 V CA 0.003 62.339 62.300 0.059 0.000 0.932 80 V CB 0.961 32.826 31.823 0.070 0.000 1.011 80 V HN 0.215 nan 8.190 nan 0.000 0.475 81 I N 3.509 124.070 120.570 -0.015 0.000 2.179 81 I HA -0.012 4.160 4.170 0.004 0.000 0.242 81 I C 1.159 177.212 176.117 -0.107 0.000 1.088 81 I CA 1.677 62.935 61.300 -0.069 0.000 1.357 81 I CB 0.032 37.928 38.000 -0.173 0.000 1.051 81 I HN 0.723 nan 8.210 nan 0.000 0.409 82 A N -0.461 122.260 122.820 -0.165 0.000 2.612 82 A HA 0.687 5.010 4.320 0.004 0.000 0.293 82 A C -1.368 176.228 177.584 0.020 0.000 1.075 82 A CA -0.486 51.480 52.037 -0.118 0.000 0.680 82 A CB 1.049 19.788 19.000 -0.434 0.000 1.279 82 A HN 0.498 nan 8.150 nan 0.000 0.411 83 H N -1.722 117.401 119.070 0.089 0.000 3.064 83 H HA 0.745 5.303 4.556 0.003 0.000 0.352 83 H C -0.047 175.405 175.328 0.206 0.000 1.260 83 H CA -0.177 55.961 56.048 0.150 0.000 1.160 83 H CB 0.621 30.412 29.762 0.048 0.000 1.879 83 H HN 0.875 nan 8.280 nan 0.000 0.544 84 T N -0.996 113.727 114.554 0.282 0.000 2.865 84 T HA 0.391 4.743 4.350 0.004 0.000 0.302 84 T C 0.207 175.093 174.700 0.311 0.000 1.078 84 T CA -0.715 61.499 62.100 0.191 0.000 0.942 84 T CB 0.660 69.662 68.868 0.224 0.000 1.387 84 T HN 0.889 nan 8.240 nan 0.000 0.557 85 K N -0.638 119.902 120.400 0.233 0.000 2.211 85 K HA 0.671 4.993 4.320 0.004 0.000 0.237 85 K C -0.852 175.886 176.600 0.229 0.000 1.002 85 K CA -1.129 55.302 56.287 0.241 0.000 0.885 85 K CB 1.012 33.610 32.500 0.165 0.000 1.136 85 K HN 0.422 nan 8.250 nan 0.000 0.448 86 L N 2.332 123.680 121.223 0.208 0.000 2.380 86 L HA 0.375 4.717 4.340 0.004 0.000 0.273 86 L C -0.413 176.566 176.870 0.182 0.000 1.138 86 L CA 0.013 54.989 54.840 0.227 0.000 0.832 86 L CB 0.484 42.682 42.059 0.232 0.000 1.124 86 L HN 0.727 nan 8.230 nan 0.000 0.454 87 I N 1.216 121.906 120.570 0.201 0.000 2.769 87 I HA 0.845 5.017 4.170 0.004 0.000 0.298 87 I C -0.001 176.214 176.117 0.165 0.000 1.128 87 I CA -0.686 60.712 61.300 0.165 0.000 1.031 87 I CB 1.954 40.066 38.000 0.185 0.000 1.235 87 I HN 0.622 nan 8.210 nan 0.000 0.423 88 G N 2.160 110.990 108.800 0.050 0.000 2.568 88 G HA2 0.526 4.488 3.960 0.004 0.000 0.293 88 G HA3 0.526 4.488 3.960 0.004 0.000 0.293 88 G C -0.330 174.348 174.900 -0.371 0.000 1.347 88 G CA -0.447 44.582 45.100 -0.118 0.000 1.039 88 G HN 0.950 nan 8.290 nan 0.000 0.523 89 S N -1.618 113.647 115.700 -0.726 0.000 2.568 89 S HA 0.426 4.898 4.470 0.004 0.000 0.282 89 S C 1.388 175.853 174.600 -0.224 0.000 1.338 89 S CA 0.672 58.478 58.200 -0.657 0.000 1.045 89 S CB 0.974 63.878 63.200 -0.494 0.000 0.873 89 S HN 2.436 nan 8.310 nan 0.000 0.516 90 G N 1.396 110.138 108.800 -0.097 0.000 2.253 90 G HA2 -0.233 3.729 3.960 0.004 0.000 0.251 90 G HA3 -0.233 3.729 3.960 0.004 0.000 0.251 90 G C -0.094 174.806 174.900 0.000 0.000 0.998 90 G CA 0.375 45.455 45.100 -0.033 0.000 0.621 90 G HN 0.810 nan 8.290 nan 0.000 0.524 91 E N -0.245 119.964 120.200 0.015 0.000 2.561 91 E HA 0.741 5.093 4.350 0.004 0.000 0.254 91 E C 0.065 176.712 176.600 0.077 0.000 1.213 91 E CA -0.454 55.972 56.400 0.045 0.000 0.995 91 E CB 0.959 30.688 29.700 0.049 0.000 1.233 91 E HN 0.243 nan 8.360 nan 0.000 0.556 92 K N 0.500 120.940 120.400 0.066 0.000 2.587 92 K HA 0.416 4.739 4.320 0.004 0.000 0.276 92 K C -2.306 174.322 176.600 0.046 0.000 0.956 92 K CA -0.496 55.826 56.287 0.058 0.000 0.857 92 K CB 1.940 34.457 32.500 0.029 0.000 1.431 92 K HN 0.422 nan 8.250 nan 0.000 0.420 93 D N 0.014 120.434 120.400 0.033 0.000 2.653 93 D HA 0.643 5.285 4.640 0.004 0.000 0.258 93 D C -1.555 174.733 176.300 -0.019 0.000 1.252 93 D CA -0.213 53.800 54.000 0.021 0.000 0.777 93 D CB 1.959 42.794 40.800 0.059 0.000 1.339 93 D HN 0.473 nan 8.370 nan 0.000 0.422 94 S N -0.157 115.519 115.700 -0.039 0.000 2.595 94 S HA 0.792 5.264 4.470 0.004 0.000 0.281 94 S C -1.570 172.987 174.600 -0.071 0.000 1.117 94 S CA -0.735 57.411 58.200 -0.090 0.000 0.873 94 S CB 1.961 65.098 63.200 -0.105 0.000 1.108 94 S HN 0.518 nan 8.310 nan 0.000 0.477 95 V N 1.600 121.459 119.914 -0.092 0.000 2.888 95 V HA 0.771 4.893 4.120 0.004 0.000 0.309 95 V C -1.464 174.629 176.094 -0.002 0.000 1.114 95 V CA -0.089 62.198 62.300 -0.022 0.000 0.940 95 V CB 2.224 34.065 31.823 0.030 0.000 1.021 95 V HN 0.919 nan 8.190 nan 0.000 0.426 96 T N 7.734 122.303 114.554 0.024 0.000 2.840 96 T HA 0.706 5.058 4.350 0.004 0.000 0.287 96 T C -0.826 173.922 174.700 0.081 0.000 0.991 96 T CA -0.124 61.956 62.100 -0.033 0.000 0.964 96 T CB 0.792 69.601 68.868 -0.097 0.000 0.954 96 T HN 0.737 nan 8.240 nan 0.000 0.438 97 F N -0.055 119.902 119.950 0.012 0.000 2.598 97 F HA 0.781 5.309 4.527 0.003 0.000 0.327 97 F C -0.300 175.524 175.800 0.039 0.000 1.057 97 F CA -1.781 56.238 58.000 0.031 0.000 0.957 97 F CB 0.669 39.705 39.000 0.059 0.000 1.278 97 F HN 0.247 nan 8.300 nan 0.000 0.484 98 D N 1.094 121.553 120.400 0.097 0.000 2.325 98 D HA 0.151 4.793 4.640 0.004 0.000 0.251 98 D C 0.945 177.273 176.300 0.046 0.000 1.196 98 D CA -0.077 53.938 54.000 0.024 0.000 0.866 98 D CB 1.556 42.395 40.800 0.064 0.000 1.101 98 D HN 0.446 nan 8.370 nan 0.000 0.476 99 V N 3.322 123.199 119.914 -0.062 0.000 3.186 99 V HA -0.194 3.928 4.120 0.004 0.000 0.270 99 V C 2.082 178.190 176.094 0.023 0.000 1.149 99 V CA 1.886 64.166 62.300 -0.032 0.000 1.160 99 V CB -0.810 30.966 31.823 -0.080 0.000 0.758 99 V HN 0.662 nan 8.190 nan 0.000 0.516 100 S N -0.792 114.928 115.700 0.034 0.000 2.603 100 S HA 0.038 4.510 4.470 0.004 0.000 0.220 100 S C 1.533 176.168 174.600 0.058 0.000 0.967 100 S CA -0.009 58.215 58.200 0.040 0.000 0.920 100 S CB -0.139 63.079 63.200 0.031 0.000 0.773 100 S HN 0.564 nan 8.310 nan 0.000 0.529 101 K N 0.895 121.343 120.400 0.080 0.000 2.400 101 K HA 0.311 4.633 4.320 0.004 0.000 0.194 101 K C 0.511 177.149 176.600 0.063 0.000 1.033 101 K CA 0.141 56.478 56.287 0.082 0.000 1.021 101 K CB -0.099 32.467 32.500 0.111 0.000 0.808 101 K HN 0.450 nan 8.250 nan 0.000 0.505 102 L N 1.430 122.676 121.223 0.039 0.000 2.358 102 L HA 0.341 4.684 4.340 0.004 0.000 0.268 102 L C -0.012 176.930 176.870 0.120 0.000 1.032 102 L CA -0.927 53.918 54.840 0.009 0.000 0.805 102 L CB 1.128 43.100 42.059 -0.146 0.000 1.253 102 L HN -0.050 nan 8.230 nan 0.000 0.452 103 K N 0.478 121.018 120.400 0.234 0.000 2.468 103 K HA 0.403 4.725 4.320 0.004 0.000 0.252 103 K C -0.987 175.722 176.600 0.181 0.000 0.932 103 K CA -0.823 55.562 56.287 0.163 0.000 0.794 103 K CB 2.125 34.704 32.500 0.131 0.000 1.241 103 K HN 0.613 nan 8.250 nan 0.000 0.428 104 E N 1.862 122.129 120.200 0.112 0.000 2.390 104 E HA 0.344 4.696 4.350 0.004 0.000 0.261 104 E C 0.497 177.136 176.600 0.065 0.000 1.076 104 E CA -0.094 56.363 56.400 0.095 0.000 0.905 104 E CB 0.842 30.578 29.700 0.060 0.000 0.984 104 E HN 0.919 nan 8.360 nan 0.000 0.427 105 G N 1.929 110.756 108.800 0.046 0.000 2.956 105 G HA2 -0.354 3.608 3.960 0.004 0.000 0.210 105 G HA3 -0.354 3.608 3.960 0.004 0.000 0.210 105 G C 0.179 175.060 174.900 -0.032 0.000 1.316 105 G CA 0.169 45.275 45.100 0.010 0.000 0.819 105 G HN 0.750 nan 8.290 nan 0.000 0.544 106 E N 1.832 121.996 120.200 -0.060 0.000 2.414 106 E HA 0.364 4.717 4.350 0.004 0.000 0.263 106 E C 0.450 176.777 176.600 -0.455 0.000 1.000 106 E CA -0.017 56.248 56.400 -0.225 0.000 0.914 106 E CB 0.277 29.842 29.700 -0.224 0.000 0.948 106 E HN 0.509 nan 8.360 nan 0.000 0.444 107 Q N 2.877 122.417 119.800 -0.433 0.000 2.259 107 Q HA 0.215 4.557 4.340 0.004 0.000 0.246 107 Q C -1.538 174.078 176.000 -0.641 0.000 0.920 107 Q CA -0.405 55.167 55.803 -0.385 0.000 0.895 107 Q CB 0.613 29.253 28.738 -0.164 0.000 1.220 107 Q HN 0.485 nan 8.270 nan 0.000 0.439 108 Y N 1.354 121.680 120.300 0.043 0.000 2.512 108 Y HA 0.517 5.069 4.550 0.003 0.000 0.348 108 Y C -0.263 175.681 175.900 0.073 0.000 0.990 108 Y CA -0.993 57.140 58.100 0.055 0.000 1.033 108 Y CB 1.905 40.401 38.460 0.061 0.000 1.259 108 Y HN 0.488 nan 8.280 nan 0.000 0.461 109 M N 3.760 123.504 119.600 0.240 0.000 2.393 109 M HA 0.430 4.913 4.480 0.004 0.000 0.299 109 M C -1.219 175.178 176.300 0.162 0.000 1.103 109 M CA -0.847 54.555 55.300 0.169 0.000 0.910 109 M CB 1.764 34.466 32.600 0.169 0.000 1.659 109 M HN 0.641 nan 8.290 nan 0.000 0.445 110 F N 1.586 121.506 119.950 -0.050 0.000 2.507 110 F HA 0.994 5.522 4.527 0.003 0.000 0.327 110 F C -1.006 174.646 175.800 -0.246 0.000 1.068 110 F CA -1.207 56.435 58.000 -0.596 0.000 0.965 110 F CB 1.322 39.790 39.000 -0.886 0.000 1.192 110 F HN 0.530 nan 8.300 nan 0.000 0.476 111 F N -0.436 119.455 119.950 -0.098 0.000 2.799 111 F HA 0.467 4.996 4.527 0.003 0.000 0.316 111 F C -1.559 174.378 175.800 0.229 0.000 1.155 111 F CA -2.041 56.028 58.000 0.115 0.000 0.916 111 F CB 0.085 39.064 39.000 -0.035 0.000 1.294 111 F HN 0.853 nan 8.300 nan 0.000 0.447 112 C N 2.023 121.584 119.300 0.435 0.000 2.415 112 C HA 0.575 5.037 4.460 0.004 0.000 0.369 112 C C 1.529 176.769 174.990 0.415 0.000 1.279 112 C CA 0.677 59.926 59.018 0.385 0.000 1.886 112 C CB 0.053 27.955 27.740 0.271 0.000 2.468 112 C HN 1.010 nan 8.230 nan 0.000 0.553 113 T N 2.527 117.304 114.554 0.372 0.000 3.163 113 T HA 0.153 4.505 4.350 0.004 0.000 0.252 113 T C 0.105 174.880 174.700 0.125 0.000 1.056 113 T CA -0.228 62.040 62.100 0.281 0.000 0.947 113 T CB -0.385 68.645 68.868 0.271 0.000 1.016 113 T HN 0.620 nan 8.240 nan 0.000 0.554 114 F N 3.431 123.376 119.950 -0.007 0.000 2.495 114 F HA 0.390 4.920 4.527 0.004 0.000 0.365 114 F C -2.382 173.143 175.800 -0.460 0.000 1.090 114 F CA -2.799 55.012 58.000 -0.316 0.000 1.235 114 F CB 0.392 39.227 39.000 -0.275 0.000 1.119 114 F HN -0.075 nan 8.300 nan 0.000 0.562 115 P HA -0.065 nan 4.420 nan 0.000 0.240 115 P C 0.495 177.669 177.300 -0.210 0.000 1.079 115 P CA 2.165 64.845 63.100 -0.700 0.000 0.839 115 P CB -0.384 30.726 31.700 -0.985 0.000 0.750 116 G N 2.018 110.773 108.800 -0.076 0.000 2.168 116 G HA2 -0.345 3.617 3.960 0.004 0.000 0.263 116 G HA3 -0.345 3.617 3.960 0.004 0.000 0.263 116 G C 0.985 176.011 174.900 0.211 0.000 0.977 116 G CA 0.386 45.520 45.100 0.058 0.000 0.659 116 G HN 0.645 nan 8.290 nan 0.000 0.533 117 H N 0.319 119.448 119.070 0.098 0.000 2.431 117 H HA 0.012 4.571 4.556 0.004 0.000 0.295 117 H C 2.907 178.243 175.328 0.013 0.000 1.038 117 H CA 1.074 57.176 56.048 0.089 0.000 1.360 117 H CB 0.159 30.043 29.762 0.203 0.000 1.433 117 H HN 0.626 nan 8.280 nan 0.000 0.536 118 S N 1.047 116.838 115.700 0.152 0.000 2.462 118 S HA -0.150 4.322 4.470 0.004 0.000 0.243 118 S C 2.195 176.794 174.600 -0.002 0.000 1.003 118 S CA 0.704 58.951 58.200 0.077 0.000 0.970 118 S CB -0.225 62.999 63.200 0.041 0.000 0.762 118 S HN 0.421 nan 8.310 nan 0.000 0.510 119 A N 1.553 124.370 122.820 -0.006 0.000 1.930 119 A HA 0.205 4.527 4.320 0.004 0.000 0.217 119 A C 2.257 179.816 177.584 -0.041 0.000 1.175 119 A CA 1.356 53.374 52.037 -0.031 0.000 0.627 119 A CB -0.482 18.506 19.000 -0.021 0.000 0.815 119 A HN 0.593 nan 8.150 nan 0.000 0.443 120 L N -1.943 119.248 121.223 -0.053 0.000 2.388 120 L HA 0.239 4.581 4.340 0.004 0.000 0.209 120 L C 1.431 178.222 176.870 -0.131 0.000 1.061 120 L CA 0.496 55.283 54.840 -0.089 0.000 0.834 120 L CB -0.086 41.905 42.059 -0.114 0.000 1.029 120 L HN 0.289 nan 8.230 nan 0.000 0.473 121 A N 2.289 124.997 122.820 -0.186 0.000 2.910 121 A HA 0.430 4.752 4.320 0.004 0.000 0.316 121 A C -0.146 177.418 177.584 -0.033 0.000 1.493 121 A CA -0.142 51.677 52.037 -0.363 0.000 1.150 121 A CB -0.398 18.125 19.000 -0.796 0.000 1.159 121 A HN 0.191 nan 8.150 nan 0.000 0.526 122 K N 0.872 121.298 120.400 0.043 0.000 2.579 122 K HA 0.793 5.115 4.320 0.004 0.000 0.284 122 K C -0.599 175.796 176.600 -0.342 0.000 0.990 122 K CA 0.193 56.448 56.287 -0.054 0.000 0.880 122 K CB 1.109 33.600 32.500 -0.014 0.000 1.488 122 K HN 1.060 nan 8.250 nan 0.000 0.425 123 G N -0.042 108.259 108.800 -0.833 0.000 2.488 123 G HA2 0.495 4.458 3.960 0.004 0.000 0.301 123 G HA3 0.495 4.458 3.960 0.004 0.000 0.301 123 G C -1.418 173.174 174.900 -0.513 0.000 1.339 123 G CA -0.252 44.420 45.100 -0.714 0.000 0.803 123 G HN 0.897 nan 8.290 nan 0.000 0.482 124 T N -1.873 112.661 114.554 -0.033 0.000 2.945 124 T HA 0.759 5.111 4.350 0.004 0.000 0.286 124 T C -0.594 174.342 174.700 0.393 0.000 1.025 124 T CA -0.695 61.502 62.100 0.163 0.000 1.039 124 T CB 2.046 70.980 68.868 0.110 0.000 1.068 124 T HN 0.991 nan 8.240 nan 0.000 0.497 125 L N 1.541 122.980 121.223 0.360 0.000 2.409 125 L HA 0.702 5.044 4.340 0.004 0.000 0.272 125 L C -0.982 176.046 176.870 0.263 0.000 0.980 125 L CA -0.302 54.728 54.840 0.316 0.000 0.826 125 L CB 2.084 44.334 42.059 0.317 0.000 1.268 125 L HN 1.000 nan 8.230 nan 0.000 0.407 126 T N 3.985 118.635 114.554 0.159 0.000 2.863 126 T HA 0.450 4.802 4.350 0.004 0.000 0.285 126 T C -0.824 173.915 174.700 0.066 0.000 1.009 126 T CA -0.567 61.622 62.100 0.148 0.000 0.989 126 T CB 1.885 70.816 68.868 0.105 0.000 1.004 126 T HN 0.419 nan 8.240 nan 0.000 0.455 127 L N 2.952 124.232 121.223 0.094 0.000 2.315 127 L HA 0.656 4.998 4.340 0.004 0.000 0.283 127 L C -0.132 176.758 176.870 0.033 0.000 1.089 127 L CA 0.206 55.066 54.840 0.033 0.000 0.833 127 L CB -0.035 42.071 42.059 0.078 0.000 1.170 127 L HN 0.517 nan 8.230 nan 0.000 0.442 128 K N 0.000 120.403 120.400 0.006 0.000 2.780 128 K HA 0.000 4.322 4.320 0.004 0.000 0.191 128 K CA 0.000 56.295 56.287 0.013 0.000 0.838 128 K CB 0.000 32.509 32.500 0.015 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543