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_B 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 0.000 177.574 177.584 -0.016 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 Q N -0.296 119.500 119.800 -0.007 0.000 2.293 2 Q HA 0.453 4.793 4.340 -0.000 0.000 0.263 2 Q C -0.671 175.341 176.000 0.020 0.000 1.002 2 Q CA 0.213 56.008 55.803 -0.012 0.000 0.910 2 Q CB 0.739 29.476 28.738 -0.001 0.000 1.185 2 Q HN 0.590 nan 8.270 nan 0.000 0.401 3 c N 1.983 120.550 118.600 -0.055 0.000 3.101 3 c HA 0.373 4.943 4.570 -0.000 0.000 0.253 3 c C -0.322 173.469 174.090 -0.498 0.000 1.754 3 c CA -0.448 55.841 56.329 -0.066 0.000 1.756 3 c CB -0.963 41.508 42.510 -0.063 0.000 3.227 3 c HN 0.816 nan 8.230 nan 0.000 0.483 4 S N -0.618 114.758 115.700 -0.540 0.000 2.570 4 S HA 0.828 5.298 4.470 -0.000 0.000 0.270 4 S C -1.529 172.747 174.600 -0.541 0.000 1.149 4 S CA -0.571 57.169 58.200 -0.767 0.000 0.837 4 S CB 2.023 64.947 63.200 -0.462 0.000 1.124 4 S HN 0.228 nan 8.310 nan 0.000 0.465 5 V N 1.179 120.759 119.914 -0.558 0.000 2.851 5 V HA 0.528 4.647 4.120 -0.000 0.000 0.307 5 V C -2.004 173.898 176.094 -0.320 0.000 1.129 5 V CA -0.592 61.520 62.300 -0.312 0.000 0.932 5 V CB 2.138 33.865 31.823 -0.161 0.000 1.024 5 V HN 1.050 nan 8.190 nan 0.000 0.426 6 D N 6.043 126.313 120.400 -0.217 0.000 2.373 6 D HA 0.443 5.083 4.640 -0.000 0.000 0.227 6 D C -0.269 175.936 176.300 -0.159 0.000 1.091 6 D CA 0.336 54.226 54.000 -0.183 0.000 0.840 6 D CB 1.970 42.697 40.800 -0.122 0.000 1.060 6 D HN 0.657 nan 8.370 nan 0.000 0.502 7 I N 0.482 120.938 120.570 -0.190 0.000 2.530 7 I HA 0.315 4.485 4.170 -0.000 0.000 0.297 7 I C -1.076 175.031 176.117 -0.017 0.000 1.011 7 I CA -0.600 60.616 61.300 -0.140 0.000 1.107 7 I CB 1.582 39.399 38.000 -0.305 0.000 1.285 7 I HN 0.069 nan 8.210 nan 0.000 0.436 8 Q N 4.930 124.773 119.800 0.072 0.000 2.309 8 Q HA 0.643 4.982 4.340 -0.000 0.000 0.264 8 Q C -0.633 175.484 176.000 0.196 0.000 1.008 8 Q CA -0.938 54.934 55.803 0.115 0.000 0.853 8 Q CB 2.274 31.056 28.738 0.073 0.000 1.314 8 Q HN 0.881 nan 8.270 nan 0.000 0.448 9 G N 1.845 110.701 108.800 0.093 0.000 2.557 9 G HA2 0.451 4.411 3.960 -0.000 0.000 0.310 9 G HA3 0.451 4.411 3.960 -0.000 0.000 0.310 9 G C -0.821 173.901 174.900 -0.296 0.000 1.328 9 G CA -0.484 44.500 45.100 -0.194 0.000 0.945 9 G HN 0.659 nan 8.290 nan 0.000 0.494 10 N N 0.518 119.067 118.700 -0.252 0.000 2.879 10 N HA 0.347 5.087 4.740 -0.000 0.000 0.329 10 N C 0.198 175.719 175.510 0.018 0.000 1.337 10 N CA -0.900 52.090 53.050 -0.102 0.000 0.844 10 N CB 0.882 39.359 38.487 -0.017 0.000 1.236 10 N HN 0.102 nan 8.380 nan 0.000 0.601 11 D N -1.307 119.140 120.400 0.078 0.000 2.348 11 D HA -0.039 4.600 4.640 -0.000 0.000 0.216 11 D C 0.583 176.883 176.300 0.001 0.000 0.970 11 D CA 0.954 54.999 54.000 0.075 0.000 0.889 11 D CB -0.061 40.785 40.800 0.076 0.000 0.912 11 D HN 0.455 nan 8.370 nan 0.000 0.524 12 Q N -0.370 119.413 119.800 -0.029 0.000 2.365 12 Q HA 0.238 4.578 4.340 -0.000 0.000 0.203 12 Q C 0.587 176.516 176.000 -0.119 0.000 0.929 12 Q CA -0.194 55.575 55.803 -0.058 0.000 0.948 12 Q CB -0.114 28.599 28.738 -0.041 0.000 1.043 12 Q HN 0.152 nan 8.270 nan 0.000 0.505 13 M N 0.442 119.939 119.600 -0.173 0.000 2.297 13 M HA -0.274 4.206 4.480 -0.000 0.000 0.200 13 M C -1.495 174.595 176.300 -0.349 0.000 0.414 13 M CA 0.552 55.651 55.300 -0.334 0.000 0.449 13 M CB -0.400 31.964 32.600 -0.392 0.000 1.436 13 M HN 0.096 nan 8.290 nan 0.000 0.912 14 Q N 0.286 119.892 119.800 -0.324 0.000 2.397 14 Q HA 0.551 4.891 4.340 -0.000 0.000 0.275 14 Q C -1.060 174.816 176.000 -0.208 0.000 1.090 14 Q CA -0.455 55.210 55.803 -0.230 0.000 0.809 14 Q CB 1.805 30.491 28.738 -0.087 0.000 1.362 14 Q HN 0.301 nan 8.270 nan 0.000 0.431 15 F N 2.230 122.147 119.950 -0.055 0.000 2.399 15 F HA 0.174 4.700 4.527 -0.000 0.000 0.328 15 F C 1.772 177.599 175.800 0.045 0.000 1.084 15 F CA -0.925 57.090 58.000 0.025 0.000 1.053 15 F CB 0.748 39.864 39.000 0.193 0.000 1.209 15 F HN 0.531 nan 8.300 nan 0.000 0.502 16 N N -0.267 118.597 118.700 0.272 0.000 2.459 16 N HA -0.099 4.641 4.740 -0.000 0.000 0.181 16 N C 0.295 175.896 175.510 0.151 0.000 1.046 16 N CA 0.650 53.791 53.050 0.150 0.000 0.904 16 N CB 0.125 38.668 38.487 0.092 0.000 0.964 16 N HN 0.509 nan 8.380 nan 0.000 0.444 17 T N -0.461 114.220 114.554 0.211 0.000 2.909 17 T HA 0.336 4.686 4.350 -0.000 0.000 0.299 17 T C -0.873 174.053 174.700 0.376 0.000 1.073 17 T CA -0.795 61.435 62.100 0.218 0.000 0.999 17 T CB 1.226 70.179 68.868 0.143 0.000 1.098 17 T HN 0.038 nan 8.240 nan 0.000 0.477 18 N N 1.649 120.535 118.700 0.310 0.000 2.238 18 N HA 0.392 5.132 4.740 -0.000 0.000 0.235 18 N C -0.680 174.982 175.510 0.254 0.000 1.209 18 N CA -0.110 53.095 53.050 0.259 0.000 0.879 18 N CB 1.524 40.079 38.487 0.113 0.000 1.136 18 N HN 0.699 nan 8.380 nan 0.000 0.517 19 A N 1.009 124.044 122.820 0.358 0.000 2.466 19 A HA 0.613 4.933 4.320 -0.000 0.000 0.284 19 A C -0.939 176.779 177.584 0.225 0.000 1.049 19 A CA -0.444 51.761 52.037 0.280 0.000 0.760 19 A CB 0.851 19.939 19.000 0.146 0.000 1.274 19 A HN 0.076 nan 8.150 nan 0.000 0.412 20 I N 1.304 122.009 120.570 0.225 0.000 2.509 20 I HA 0.566 4.736 4.170 -0.000 0.000 0.293 20 I C -0.034 176.025 176.117 -0.096 0.000 1.020 20 I CA -0.481 60.843 61.300 0.041 0.000 1.088 20 I CB 2.571 40.552 38.000 -0.031 0.000 1.267 20 I HN 0.537 nan 8.210 nan 0.000 0.430 21 T N 5.508 119.968 114.554 -0.156 0.000 2.840 21 T HA 0.475 4.824 4.350 -0.000 0.000 0.287 21 T C -0.796 173.740 174.700 -0.274 0.000 0.991 21 T CA -0.373 61.572 62.100 -0.259 0.000 0.964 21 T CB 1.033 69.763 68.868 -0.230 0.000 0.954 21 T HN 0.199 nan 8.240 nan 0.000 0.438 22 V N 5.628 125.319 119.914 -0.372 0.000 2.406 22 V HA 0.303 4.423 4.120 -0.000 0.000 0.272 22 V C 0.718 176.710 176.094 -0.171 0.000 1.043 22 V CA -0.914 61.111 62.300 -0.459 0.000 0.915 22 V CB 1.332 32.778 31.823 -0.629 0.000 0.988 22 V HN 0.829 nan 8.190 nan 0.000 0.466 23 D N 3.958 124.310 120.400 -0.080 0.000 2.425 23 D HA 0.051 4.691 4.640 -0.000 0.000 0.247 23 D C 1.035 177.326 176.300 -0.015 0.000 1.147 23 D CA 0.003 53.992 54.000 -0.018 0.000 0.879 23 D CB 1.038 41.845 40.800 0.013 0.000 1.179 23 D HN 0.486 nan 8.370 nan 0.000 0.456 24 K N 1.083 121.483 120.400 0.001 0.000 2.280 24 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 24 K C 1.813 178.417 176.600 0.006 0.000 1.047 24 K CA 0.897 57.189 56.287 0.008 0.000 0.942 24 K CB 0.101 32.614 32.500 0.020 0.000 0.739 24 K HN 0.390 nan 8.250 nan 0.000 0.457 25 S N -0.278 115.425 115.700 0.005 0.000 2.527 25 S HA 0.002 4.472 4.470 -0.000 0.000 0.222 25 S C 0.895 175.494 174.600 -0.001 0.000 0.985 25 S CA -0.313 57.889 58.200 0.003 0.000 0.921 25 S CB -0.344 62.858 63.200 0.004 0.000 0.772 25 S HN 0.118 nan 8.310 nan 0.000 0.529 26 c N 2.795 121.395 118.600 0.001 0.000 2.585 26 c HA 0.364 4.934 4.570 -0.000 0.000 0.406 26 c C 1.791 175.871 174.090 -0.017 0.000 1.312 26 c CA -0.511 55.816 56.329 -0.003 0.000 1.924 26 c CB 0.445 42.973 42.510 0.030 0.000 2.578 26 c HN 0.635 nan 8.230 nan 0.000 0.580 27 K N 1.342 121.725 120.400 -0.027 0.000 2.116 27 K HA 0.010 4.329 4.320 -0.000 0.000 0.203 27 K C 0.511 177.080 176.600 -0.052 0.000 1.052 27 K CA 1.218 57.488 56.287 -0.029 0.000 0.952 27 K CB 0.196 32.680 32.500 -0.026 0.000 0.729 27 K HN 0.750 nan 8.250 nan 0.000 0.446 28 Q N -0.798 118.953 119.800 -0.082 0.000 2.423 28 Q HA 0.317 4.657 4.340 -0.000 0.000 0.278 28 Q C -1.790 174.096 176.000 -0.190 0.000 1.097 28 Q CA -0.848 54.864 55.803 -0.153 0.000 0.809 28 Q CB 2.220 30.877 28.738 -0.136 0.000 1.391 28 Q HN 0.006 nan 8.270 nan 0.000 0.428 29 F N 0.539 120.115 119.950 -0.623 0.000 2.529 29 F HA 0.476 5.002 4.527 -0.000 0.000 0.320 29 F C -0.888 174.543 175.800 -0.615 0.000 1.118 29 F CA -0.228 57.371 58.000 -0.668 0.000 0.915 29 F CB 1.941 40.406 39.000 -0.892 0.000 1.161 29 F HN 0.326 nan 8.300 nan 0.000 0.445 30 T N 5.319 119.290 114.554 -0.972 0.000 2.797 30 T HA 0.599 4.949 4.350 -0.000 0.000 0.279 30 T C -1.036 173.175 174.700 -0.814 0.000 0.991 30 T CA -0.585 61.109 62.100 -0.677 0.000 0.979 30 T CB 1.613 70.202 68.868 -0.466 0.000 0.943 30 T HN 0.315 nan 8.240 nan 0.000 0.444 31 V N 4.558 124.123 119.914 -0.582 0.000 2.378 31 V HA 0.391 4.511 4.120 -0.000 0.000 0.288 31 V C -0.451 175.358 176.094 -0.474 0.000 1.016 31 V CA -1.030 60.856 62.300 -0.689 0.000 0.840 31 V CB 1.428 32.546 31.823 -1.174 0.000 0.994 31 V HN 0.789 nan 8.190 nan 0.000 0.431 32 N N 4.830 123.292 118.700 -0.395 0.000 2.546 32 N HA 0.373 5.113 4.740 -0.000 0.000 0.238 32 N C -0.779 174.612 175.510 -0.199 0.000 0.984 32 N CA -0.392 52.511 53.050 -0.244 0.000 0.935 32 N CB 2.177 40.546 38.487 -0.197 0.000 1.122 32 N HN 0.508 nan 8.380 nan 0.000 0.510 33 L N 2.264 123.408 121.223 -0.132 0.000 2.292 33 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 33 L C 0.200 177.098 176.870 0.047 0.000 1.065 33 L CA -0.063 54.760 54.840 -0.028 0.000 0.806 33 L CB 0.905 43.004 42.059 0.067 0.000 1.175 33 L HN 0.515 nan 8.230 nan 0.000 0.431 34 S N 2.774 118.524 115.700 0.083 0.000 2.632 34 S HA 0.526 4.996 4.470 -0.000 0.000 0.289 34 S C -0.925 173.796 174.600 0.202 0.000 1.115 34 S CA -0.715 57.557 58.200 0.119 0.000 0.889 34 S CB 1.503 64.745 63.200 0.070 0.000 1.116 34 S HN 0.739 nan 8.310 nan 0.000 0.486 35 H N 2.352 121.485 119.070 0.106 0.000 2.675 35 H HA 0.530 5.086 4.556 -0.000 0.000 0.258 35 H C -2.890 172.490 175.328 0.086 0.000 1.271 35 H CA -1.917 54.210 56.048 0.132 0.000 1.462 35 H CB 1.149 30.994 29.762 0.138 0.000 1.467 35 H HN 0.531 nan 8.280 nan 0.000 0.501 36 P HA 0.442 nan 4.420 nan 0.000 0.279 36 P C 0.178 177.650 177.300 0.286 0.000 1.282 36 P CA 0.244 63.468 63.100 0.206 0.000 0.788 36 P CB 1.593 33.362 31.700 0.116 0.000 1.139 37 G N 0.357 109.253 108.800 0.160 0.000 2.592 37 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.684 37 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.684 37 G C -0.152 174.793 174.900 0.076 0.000 1.291 37 G CA -0.421 44.766 45.100 0.145 0.000 0.891 37 G HN 0.553 nan 8.290 nan 0.000 0.544 38 N N -0.614 118.113 118.700 0.045 0.000 2.177 38 N HA 0.165 4.905 4.740 -0.000 0.000 0.218 38 N C 0.355 175.842 175.510 -0.038 0.000 1.182 38 N CA 0.042 53.088 53.050 -0.007 0.000 0.882 38 N CB 1.013 39.503 38.487 0.004 0.000 1.052 38 N HN 0.440 nan 8.380 nan 0.000 0.519 39 L N 2.762 123.960 121.223 -0.043 0.000 2.307 39 L HA 0.429 4.768 4.340 -0.000 0.000 0.282 39 L C -1.946 174.837 176.870 -0.144 0.000 1.051 39 L CA -1.686 53.116 54.840 -0.063 0.000 0.804 39 L CB 1.301 43.347 42.059 -0.022 0.000 1.197 39 L HN -0.176 nan 8.230 nan 0.000 0.431 40 P HA 0.015 nan 4.420 nan 0.000 0.273 40 P C -0.094 177.156 177.300 -0.084 0.000 1.250 40 P CA -0.530 62.513 63.100 -0.095 0.000 0.793 40 P CB 0.693 32.370 31.700 -0.038 0.000 1.011 41 K N 1.691 122.066 120.400 -0.042 0.000 2.211 41 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 41 K C 1.245 177.945 176.600 0.166 0.000 1.047 41 K CA 2.058 58.363 56.287 0.030 0.000 0.935 41 K CB -0.633 31.910 32.500 0.071 0.000 0.728 41 K HN 0.308 nan 8.250 nan 0.000 0.452 42 N N 1.150 119.949 118.700 0.165 0.000 2.396 42 N HA -0.123 4.617 4.740 -0.000 0.000 0.180 42 N C 1.637 177.367 175.510 0.366 0.000 1.028 42 N CA 1.607 54.826 53.050 0.281 0.000 0.893 42 N CB -0.037 38.544 38.487 0.157 0.000 0.967 42 N HN 0.344 nan 8.380 nan 0.000 0.440 43 V N -5.080 114.926 119.914 0.154 0.000 3.572 43 V HA 0.434 4.554 4.120 -0.000 0.000 0.260 43 V C 0.914 176.884 176.094 -0.208 0.000 1.324 43 V CA 0.147 62.505 62.300 0.097 0.000 1.068 43 V CB -0.069 31.790 31.823 0.061 0.000 0.837 43 V HN 0.139 nan 8.190 nan 0.000 0.450 44 M N 2.311 121.676 119.600 -0.390 0.000 4.145 44 M HA 0.642 5.122 4.480 -0.000 0.000 0.493 44 M C 0.157 176.078 176.300 -0.632 0.000 1.957 44 M CA -0.370 54.628 55.300 -0.504 0.000 0.584 44 M CB 0.282 32.779 32.600 -0.172 0.000 1.446 44 M HN 0.336 nan 8.290 nan 0.000 0.557 45 G N 0.615 108.927 108.800 -0.813 0.000 2.432 45 G HA2 0.507 4.467 3.960 -0.000 0.000 0.257 45 G HA3 0.507 4.467 3.960 -0.000 0.000 0.257 45 G C -0.938 173.812 174.900 -0.250 0.000 1.238 45 G CA -0.091 44.837 45.100 -0.286 0.000 0.838 45 G HN 0.572 nan 8.290 nan 0.000 0.547 46 H N 0.688 119.891 119.070 0.222 0.000 2.637 46 H HA 0.413 4.969 4.556 -0.000 0.000 0.363 46 H C -0.213 175.288 175.328 0.288 0.000 1.131 46 H CA -0.863 55.318 56.048 0.222 0.000 1.183 46 H CB 2.326 32.155 29.762 0.112 0.000 1.637 46 H HN 0.706 nan 8.280 nan 0.000 0.531 47 N N 0.396 119.375 118.700 0.464 0.000 2.509 47 N HA 0.241 4.980 4.740 -0.000 0.000 0.280 47 N C -1.629 174.185 175.510 0.506 0.000 1.306 47 N CA -0.989 52.306 53.050 0.409 0.000 0.782 47 N CB 1.775 40.446 38.487 0.307 0.000 1.493 47 N HN 0.614 nan 8.380 nan 0.000 0.498 48 W N 1.149 122.574 121.300 0.208 0.000 2.499 48 W HA 0.680 5.340 4.660 -0.000 0.000 0.320 48 W C -1.874 174.627 176.519 -0.032 0.000 1.010 48 W CA -0.521 56.899 57.345 0.125 0.000 1.267 48 W CB 1.065 30.526 29.460 0.002 0.000 1.316 48 W HN 0.372 nan 8.180 nan 0.000 0.431 49 V N 7.394 126.965 119.914 -0.573 0.000 2.604 49 V HA 0.512 4.631 4.120 -0.000 0.000 0.305 49 V C -0.953 174.372 176.094 -1.282 0.000 1.043 49 V CA -1.054 60.800 62.300 -0.745 0.000 0.888 49 V CB 1.525 32.962 31.823 -0.644 0.000 0.995 49 V HN 0.394 nan 8.190 nan 0.000 0.429 50 L N 4.641 125.356 121.223 -0.846 0.000 2.341 50 L HA 0.922 5.262 4.340 -0.000 0.000 0.278 50 L C -0.014 176.713 176.870 -0.237 0.000 1.005 50 L CA 0.539 54.989 54.840 -0.650 0.000 0.818 50 L CB 1.901 43.571 42.059 -0.649 0.000 1.259 50 L HN 0.954 nan 8.230 nan 0.000 0.418 51 S N 0.930 116.652 115.700 0.037 0.000 2.688 51 S HA 0.688 5.158 4.470 -0.000 0.000 0.275 51 S C -0.415 174.359 174.600 0.291 0.000 1.175 51 S CA -0.200 58.117 58.200 0.195 0.000 0.818 51 S CB 0.978 64.352 63.200 0.290 0.000 1.157 51 S HN 0.859 nan 8.310 nan 0.000 0.482 52 T N -1.030 113.650 114.554 0.210 0.000 2.860 52 T HA 0.576 4.926 4.350 -0.000 0.000 0.299 52 T C 1.655 176.365 174.700 0.016 0.000 1.045 52 T CA -0.181 61.936 62.100 0.029 0.000 1.071 52 T CB 0.487 69.306 68.868 -0.083 0.000 0.985 52 T HN 1.373 nan 8.240 nan 0.000 0.537 53 A N 1.880 124.665 122.820 -0.059 0.000 1.940 53 A HA 0.096 4.415 4.320 -0.000 0.000 0.219 53 A C 2.627 180.167 177.584 -0.073 0.000 1.176 53 A CA 1.859 53.867 52.037 -0.049 0.000 0.631 53 A CB -1.487 17.473 19.000 -0.067 0.000 0.814 53 A HN 1.284 nan 8.150 nan 0.000 0.446 54 A N -0.709 122.066 122.820 -0.075 0.000 2.015 54 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 54 A C 1.533 179.080 177.584 -0.062 0.000 1.163 54 A CA 1.672 53.668 52.037 -0.069 0.000 0.646 54 A CB -0.317 18.645 19.000 -0.063 0.000 0.806 54 A HN 0.421 nan 8.150 nan 0.000 0.448 55 D N -1.244 119.132 120.400 -0.041 0.000 2.350 55 D HA 0.029 4.669 4.640 -0.000 0.000 0.213 55 D C 1.662 177.922 176.300 -0.066 0.000 1.031 55 D CA 0.346 54.332 54.000 -0.023 0.000 0.861 55 D CB -0.120 40.699 40.800 0.032 0.000 0.926 55 D HN 0.543 nan 8.370 nan 0.000 0.520 56 M N 0.366 119.870 119.600 -0.160 0.000 2.073 56 M HA -0.311 4.169 4.480 -0.000 0.000 0.258 56 M C 2.084 178.110 176.300 -0.457 0.000 1.070 56 M CA 1.703 56.712 55.300 -0.484 0.000 1.103 56 M CB 0.114 32.343 32.600 -0.619 0.000 1.321 56 M HN -0.179 nan 8.290 nan 0.000 0.405 57 Q N 0.197 119.829 119.800 -0.281 0.000 2.135 57 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 57 Q C 1.832 177.750 176.000 -0.137 0.000 0.981 57 Q CA 2.353 58.035 55.803 -0.202 0.000 0.856 57 Q CB -0.979 27.676 28.738 -0.139 0.000 0.902 57 Q HN 0.684 nan 8.270 nan 0.000 0.425 58 G N -0.828 107.912 108.800 -0.099 0.000 2.402 58 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 58 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 58 G C 1.431 176.317 174.900 -0.023 0.000 1.162 58 G CA 0.945 46.015 45.100 -0.049 0.000 0.777 58 G HN 0.308 nan 8.290 nan 0.000 0.539 59 V N 0.517 120.423 119.914 -0.013 0.000 2.358 59 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 59 V C 3.005 179.146 176.094 0.078 0.000 1.047 59 V CA 1.402 63.749 62.300 0.079 0.000 1.035 59 V CB -0.358 31.605 31.823 0.234 0.000 0.658 59 V HN 0.238 nan 8.190 nan 0.000 0.452 60 V N -0.081 119.816 119.914 -0.029 0.000 2.295 60 V HA -0.262 3.857 4.120 -0.000 0.000 0.246 60 V C 2.585 178.669 176.094 -0.017 0.000 1.049 60 V CA 2.683 64.969 62.300 -0.024 0.000 1.024 60 V CB -0.961 30.770 31.823 -0.152 0.000 0.648 60 V HN 0.602 nan 8.190 nan 0.000 0.447 61 T N -0.436 114.095 114.554 -0.038 0.000 2.737 61 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 61 T C 1.634 176.333 174.700 -0.002 0.000 1.038 61 T CA 1.664 63.747 62.100 -0.028 0.000 1.144 61 T CB -0.364 68.482 68.868 -0.036 0.000 0.866 61 T HN 0.439 nan 8.240 nan 0.000 0.434 62 D N 0.711 121.118 120.400 0.011 0.000 2.224 62 D HA 0.032 4.672 4.640 -0.000 0.000 0.205 62 D C 2.284 178.615 176.300 0.051 0.000 0.965 62 D CA 0.796 54.812 54.000 0.026 0.000 0.852 62 D CB -0.645 40.171 40.800 0.027 0.000 0.947 62 D HN 0.470 nan 8.370 nan 0.000 0.494 63 G N 0.788 109.631 108.800 0.071 0.000 2.402 63 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 63 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 63 G C 1.565 176.563 174.900 0.163 0.000 1.162 63 G CA 0.608 45.781 45.100 0.121 0.000 0.777 63 G HN 0.228 nan 8.290 nan 0.000 0.539 64 M N 0.961 120.610 119.600 0.082 0.000 2.117 64 M HA 0.071 4.551 4.480 -0.000 0.000 0.262 64 M C 2.647 179.016 176.300 0.114 0.000 1.065 64 M CA 1.758 57.094 55.300 0.060 0.000 1.114 64 M CB -0.056 32.508 32.600 -0.060 0.000 1.361 64 M HN 0.245 nan 8.290 nan 0.000 0.408 65 A N -1.104 121.751 122.820 0.059 0.000 2.121 65 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 65 A C 2.126 179.729 177.584 0.031 0.000 1.154 65 A CA 1.751 53.810 52.037 0.037 0.000 0.679 65 A CB -0.756 18.255 19.000 0.018 0.000 0.795 65 A HN 0.594 nan 8.150 nan 0.000 0.458 66 S N -1.408 114.318 115.700 0.044 0.000 2.436 66 S HA 0.368 4.837 4.470 -0.000 0.000 0.228 66 S C 1.104 175.664 174.600 -0.068 0.000 1.014 66 S CA 1.398 59.599 58.200 0.002 0.000 0.950 66 S CB -0.479 62.731 63.200 0.017 0.000 0.784 66 S HN 1.893 nan 8.310 nan 0.000 0.504 67 G N 0.269 109.011 108.800 -0.097 0.000 2.746 67 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.685 67 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.685 67 G C 0.093 174.467 174.900 -0.876 0.000 1.350 67 G CA -0.210 44.687 45.100 -0.339 0.000 0.837 67 G HN 0.531 nan 8.290 nan 0.000 0.564 68 L N -0.050 120.579 121.223 -0.991 0.000 2.042 68 L HA 0.039 4.379 4.340 -0.000 0.000 0.210 68 L C 2.337 178.956 176.870 -0.419 0.000 1.076 68 L CA 3.102 57.404 54.840 -0.896 0.000 0.749 68 L CB -0.458 41.361 42.059 -0.401 0.000 0.893 68 L HN 0.627 nan 8.230 nan 0.000 0.432 69 D N -0.435 119.803 120.400 -0.269 0.000 2.264 69 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 69 D C 1.415 177.643 176.300 -0.120 0.000 0.966 69 D CA 0.860 54.773 54.000 -0.145 0.000 0.864 69 D CB -0.028 40.712 40.800 -0.100 0.000 0.933 69 D HN 0.351 nan 8.370 nan 0.000 0.499 70 K N 0.784 121.090 120.400 -0.157 0.000 2.437 70 K HA 0.035 4.354 4.320 -0.000 0.000 0.205 70 K C -0.380 176.176 176.600 -0.072 0.000 1.026 70 K CA -0.155 56.078 56.287 -0.091 0.000 1.153 70 K CB 0.766 33.222 32.500 -0.073 0.000 0.863 70 K HN -0.134 nan 8.250 nan 0.000 0.502 71 D N 0.262 120.595 120.400 -0.112 0.000 2.837 71 D HA -0.214 4.426 4.640 -0.000 0.000 0.230 71 D C -0.771 175.586 176.300 0.095 0.000 1.152 71 D CA 0.675 54.669 54.000 -0.012 0.000 0.736 71 D CB -1.753 39.086 40.800 0.066 0.000 1.084 71 D HN 0.293 nan 8.370 nan 0.000 0.429 72 Y N -2.803 117.503 120.300 0.011 0.000 3.389 72 Y HA -0.268 4.282 4.550 -0.000 0.000 0.213 72 Y C 0.298 176.215 175.900 0.028 0.000 1.272 72 Y CA 0.598 58.690 58.100 -0.013 0.000 1.444 72 Y CB -1.557 36.869 38.460 -0.056 0.000 1.445 72 Y HN 0.339 nan 8.280 nan 0.000 0.583 73 L N -0.030 121.269 121.223 0.127 0.000 2.431 73 L HA 0.378 4.717 4.340 -0.000 0.000 0.266 73 L C 0.102 177.012 176.870 0.067 0.000 0.978 73 L CA -1.137 53.769 54.840 0.110 0.000 0.822 73 L CB 2.187 44.307 42.059 0.103 0.000 1.310 73 L HN 0.033 nan 8.230 nan 0.000 0.409 74 K N 3.799 124.239 120.400 0.067 0.000 2.416 74 K HA 0.257 4.576 4.320 -0.000 0.000 0.283 74 K C -2.334 174.289 176.600 0.039 0.000 1.037 74 K CA -1.151 55.163 56.287 0.045 0.000 0.995 74 K CB 0.770 33.297 32.500 0.045 0.000 0.938 74 K HN 0.157 nan 8.250 nan 0.000 0.475 75 P HA -0.020 nan 4.420 nan 0.000 0.267 75 P C -1.277 176.038 177.300 0.026 0.000 1.205 75 P CA 0.319 63.434 63.100 0.024 0.000 0.765 75 P CB 0.440 32.148 31.700 0.015 0.000 0.828 76 D N 0.006 120.423 120.400 0.028 0.000 2.689 76 D HA -0.185 4.455 4.640 -0.000 0.000 0.237 76 D C -0.242 176.077 176.300 0.031 0.000 1.148 76 D CA 0.850 54.867 54.000 0.029 0.000 0.656 76 D CB -1.002 39.812 40.800 0.024 0.000 1.050 76 D HN 0.435 nan 8.370 nan 0.000 0.426 77 D N 0.560 120.983 120.400 0.037 0.000 2.339 77 D HA 0.096 4.736 4.640 -0.000 0.000 0.256 77 D C 1.054 177.379 176.300 0.041 0.000 1.214 77 D CA 0.110 54.134 54.000 0.041 0.000 0.877 77 D CB 1.288 42.120 40.800 0.053 0.000 1.111 77 D HN 0.004 nan 8.370 nan 0.000 0.478 78 S N 3.707 119.429 115.700 0.037 0.000 2.474 78 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 78 S C 1.623 176.249 174.600 0.044 0.000 0.997 78 S CA 0.863 59.085 58.200 0.037 0.000 0.949 78 S CB 0.105 63.324 63.200 0.032 0.000 0.766 78 S HN 0.474 nan 8.310 nan 0.000 0.517 79 R N 0.109 120.638 120.500 0.050 0.000 2.200 79 R HA 0.149 4.489 4.340 -0.000 0.000 0.208 79 R C 0.119 176.462 176.300 0.071 0.000 1.033 79 R CA 0.268 56.405 56.100 0.062 0.000 1.000 79 R CB 0.067 30.406 30.300 0.065 0.000 0.906 79 R HN 0.229 nan 8.270 nan 0.000 0.462 80 V N 1.813 121.761 119.914 0.056 0.000 2.432 80 V HA 0.062 4.182 4.120 -0.000 0.000 0.271 80 V C 1.319 177.412 176.094 -0.002 0.000 1.046 80 V CA 0.131 62.448 62.300 0.028 0.000 0.945 80 V CB 1.343 33.184 31.823 0.030 0.000 0.992 80 V HN 0.171 nan 8.190 nan 0.000 0.471 81 I N 3.436 123.972 120.570 -0.056 0.000 2.494 81 I HA 0.264 4.434 4.170 -0.000 0.000 0.250 81 I C 1.050 177.095 176.117 -0.120 0.000 1.112 81 I CA 1.030 62.266 61.300 -0.106 0.000 1.438 81 I CB 0.223 38.094 38.000 -0.215 0.000 1.111 81 I HN 0.705 nan 8.210 nan 0.000 0.431 82 A N 0.751 123.487 122.820 -0.141 0.000 2.574 82 A HA 0.718 5.038 4.320 -0.000 0.000 0.297 82 A C -1.374 176.239 177.584 0.049 0.000 1.062 82 A CA -0.482 51.553 52.037 -0.003 0.000 0.686 82 A CB 1.438 20.448 19.000 0.018 0.000 1.285 82 A HN 0.200 nan 8.150 nan 0.000 0.403 83 Q N -0.060 119.823 119.800 0.139 0.000 2.391 83 Q HA 0.702 5.042 4.340 -0.000 0.000 0.279 83 Q C -0.697 175.416 176.000 0.188 0.000 1.028 83 Q CA -0.575 55.316 55.803 0.146 0.000 0.836 83 Q CB 1.640 30.424 28.738 0.077 0.000 1.414 83 Q HN 0.957 nan 8.270 nan 0.000 0.397 84 T N -0.807 113.882 114.554 0.225 0.000 2.923 84 T HA 0.563 4.913 4.350 -0.000 0.000 0.281 84 T C -0.055 174.743 174.700 0.164 0.000 0.995 84 T CA -0.855 61.358 62.100 0.188 0.000 0.985 84 T CB 1.361 70.361 68.868 0.219 0.000 1.114 84 T HN 0.575 nan 8.240 nan 0.000 0.548 85 K N -0.144 120.340 120.400 0.140 0.000 2.102 85 K HA 0.474 4.793 4.320 -0.000 0.000 0.244 85 K C -0.494 176.210 176.600 0.172 0.000 1.021 85 K CA -0.848 55.517 56.287 0.130 0.000 0.913 85 K CB 0.409 32.968 32.500 0.098 0.000 1.062 85 K HN 0.406 nan 8.250 nan 0.000 0.485 86 L N 3.024 124.350 121.223 0.172 0.000 2.313 86 L HA 0.302 4.641 4.340 -0.000 0.000 0.282 86 L C -0.563 176.418 176.870 0.185 0.000 1.092 86 L CA 0.148 55.121 54.840 0.222 0.000 0.831 86 L CB 0.121 42.328 42.059 0.246 0.000 1.159 86 L HN 0.467 nan 8.230 nan 0.000 0.442 87 I N 1.778 122.477 120.570 0.215 0.000 2.693 87 I HA 0.933 5.103 4.170 -0.000 0.000 0.303 87 I C 0.299 176.510 176.117 0.156 0.000 1.025 87 I CA -0.631 60.773 61.300 0.173 0.000 1.086 87 I CB 1.842 39.955 38.000 0.189 0.000 1.268 87 I HN 0.585 nan 8.210 nan 0.000 0.440 88 G N 1.860 110.665 108.800 0.010 0.000 2.887 88 G HA2 0.505 4.465 3.960 -0.000 0.000 0.277 88 G HA3 0.505 4.465 3.960 -0.000 0.000 0.277 88 G C -0.568 174.037 174.900 -0.492 0.000 1.346 88 G CA -0.670 44.298 45.100 -0.219 0.000 1.058 88 G HN 0.914 nan 8.290 nan 0.000 0.535 89 S N -1.174 114.103 115.700 -0.705 0.000 2.563 89 S HA 0.367 4.836 4.470 -0.000 0.000 0.294 89 S C 1.449 175.936 174.600 -0.189 0.000 1.279 89 S CA 0.654 58.539 58.200 -0.524 0.000 1.069 89 S CB 0.619 63.631 63.200 -0.313 0.000 0.828 89 S HN 2.477 nan 8.310 nan 0.000 0.497 90 G N 1.922 110.677 108.800 -0.075 0.000 2.184 90 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 90 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 90 G C -0.156 174.748 174.900 0.006 0.000 0.975 90 G CA 0.445 45.537 45.100 -0.014 0.000 0.642 90 G HN 0.814 nan 8.290 nan 0.000 0.536 91 E N 0.179 120.386 120.200 0.012 0.000 2.254 91 E HA 0.663 5.013 4.350 -0.000 0.000 0.261 91 E C 0.278 176.925 176.600 0.077 0.000 1.051 91 E CA -0.529 55.893 56.400 0.037 0.000 0.902 91 E CB 1.056 30.774 29.700 0.031 0.000 1.168 91 E HN 0.538 nan 8.360 nan 0.000 0.423 92 K N 0.550 120.988 120.400 0.063 0.000 2.536 92 K HA 0.643 4.963 4.320 -0.000 0.000 0.269 92 K C -1.727 174.905 176.600 0.052 0.000 0.965 92 K CA -0.861 55.464 56.287 0.063 0.000 0.860 92 K CB 2.253 34.773 32.500 0.034 0.000 1.423 92 K HN 0.372 nan 8.250 nan 0.000 0.438 93 D N -0.243 120.184 120.400 0.046 0.000 2.717 93 D HA 0.392 5.032 4.640 -0.000 0.000 0.223 93 D C -1.699 174.600 176.300 -0.002 0.000 1.240 93 D CA -0.169 53.852 54.000 0.035 0.000 0.801 93 D CB 2.615 43.457 40.800 0.071 0.000 1.556 93 D HN 0.558 nan 8.370 nan 0.000 0.462 94 S N 0.585 116.274 115.700 -0.020 0.000 2.536 94 S HA 0.801 5.270 4.470 -0.000 0.000 0.298 94 S C -1.399 173.179 174.600 -0.036 0.000 1.083 94 S CA -0.727 57.433 58.200 -0.066 0.000 0.995 94 S CB 1.959 65.106 63.200 -0.089 0.000 1.058 94 S HN 0.382 nan 8.310 nan 0.000 0.488 95 V N 2.352 122.230 119.914 -0.060 0.000 2.808 95 V HA 0.738 4.858 4.120 -0.000 0.000 0.308 95 V C -1.165 174.930 176.094 0.002 0.000 1.099 95 V CA -0.101 62.211 62.300 0.020 0.000 0.920 95 V CB 2.371 34.268 31.823 0.124 0.000 1.014 95 V HN 0.948 nan 8.190 nan 0.000 0.425 96 T N 7.029 121.611 114.554 0.046 0.000 2.876 96 T HA 0.777 5.127 4.350 -0.000 0.000 0.289 96 T C -0.996 173.796 174.700 0.152 0.000 1.014 96 T CA -0.190 61.907 62.100 -0.006 0.000 0.986 96 T CB 1.259 70.073 68.868 -0.090 0.000 1.021 96 T HN 0.716 nan 8.240 nan 0.000 0.458 97 F N -0.711 119.261 119.950 0.036 0.000 2.613 97 F HA 0.738 5.265 4.527 -0.000 0.000 0.314 97 F C -0.820 175.009 175.800 0.049 0.000 1.075 97 F CA -1.431 56.601 58.000 0.053 0.000 0.945 97 F CB 0.846 39.894 39.000 0.080 0.000 1.310 97 F HN 0.210 nan 8.300 nan 0.000 0.467 98 D N 1.608 122.118 120.400 0.184 0.000 2.351 98 D HA 0.193 4.833 4.640 -0.000 0.000 0.251 98 D C 1.162 177.544 176.300 0.136 0.000 1.137 98 D CA -0.164 53.883 54.000 0.079 0.000 0.879 98 D CB 2.213 43.063 40.800 0.083 0.000 1.181 98 D HN 0.486 nan 8.370 nan 0.000 0.448 99 V N 2.195 122.121 119.914 0.020 0.000 2.913 99 V HA -0.202 3.917 4.120 -0.000 0.000 0.260 99 V C 2.261 178.397 176.094 0.069 0.000 1.098 99 V CA 1.782 64.107 62.300 0.041 0.000 1.121 99 V CB -0.616 31.191 31.823 -0.027 0.000 0.714 99 V HN 0.603 nan 8.190 nan 0.000 0.487 100 S N -0.341 115.399 115.700 0.065 0.000 2.474 100 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 100 S C 1.757 176.402 174.600 0.075 0.000 0.997 100 S CA 0.721 58.958 58.200 0.061 0.000 0.949 100 S CB -0.294 62.936 63.200 0.051 0.000 0.766 100 S HN 0.564 nan 8.310 nan 0.000 0.517 101 K N 0.684 121.141 120.400 0.095 0.000 2.432 101 K HA 0.237 4.557 4.320 -0.000 0.000 0.196 101 K C 0.197 176.817 176.600 0.034 0.000 1.038 101 K CA 0.214 56.547 56.287 0.078 0.000 0.986 101 K CB -0.173 32.382 32.500 0.090 0.000 0.782 101 K HN 0.472 nan 8.250 nan 0.000 0.485 102 L N 2.051 123.282 121.223 0.013 0.000 2.275 102 L HA 0.231 4.571 4.340 -0.000 0.000 0.288 102 L C -0.108 176.850 176.870 0.148 0.000 1.046 102 L CA -0.730 54.082 54.840 -0.047 0.000 0.805 102 L CB 0.955 42.935 42.059 -0.132 0.000 1.193 102 L HN -0.273 nan 8.230 nan 0.000 0.426 103 K N 1.945 122.532 120.400 0.311 0.000 2.098 103 K HA 0.318 4.638 4.320 -0.000 0.000 0.258 103 K C -0.403 176.316 176.600 0.198 0.000 0.973 103 K CA -0.591 55.824 56.287 0.214 0.000 0.898 103 K CB 1.183 33.791 32.500 0.181 0.000 1.057 103 K HN 0.384 nan 8.250 nan 0.000 0.447 104 E N 0.249 120.520 120.200 0.117 0.000 2.289 104 E HA 0.279 4.629 4.350 -0.000 0.000 0.278 104 E C 0.366 176.996 176.600 0.051 0.000 1.032 104 E CA 0.508 56.961 56.400 0.088 0.000 0.854 104 E CB 0.350 30.085 29.700 0.059 0.000 1.046 104 E HN 0.708 nan 8.360 nan 0.000 0.409 105 G N 3.690 112.509 108.800 0.031 0.000 2.199 105 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 105 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 105 G C 0.168 175.039 174.900 -0.048 0.000 0.982 105 G CA 0.483 45.572 45.100 -0.019 0.000 0.632 105 G HN 0.559 nan 8.290 nan 0.000 0.529 106 E N 1.126 121.303 120.200 -0.038 0.000 2.249 106 E HA 0.586 4.936 4.350 -0.000 0.000 0.280 106 E C 0.128 176.551 176.600 -0.294 0.000 1.016 106 E CA -0.467 55.819 56.400 -0.190 0.000 0.830 106 E CB 0.543 30.097 29.700 -0.242 0.000 1.081 106 E HN 0.171 nan 8.360 nan 0.000 0.395 107 Q N 3.178 122.770 119.800 -0.347 0.000 2.278 107 Q HA 0.265 4.605 4.340 -0.000 0.000 0.257 107 Q C -1.071 174.696 176.000 -0.388 0.000 0.928 107 Q CA -0.290 55.375 55.803 -0.231 0.000 0.932 107 Q CB 0.961 29.634 28.738 -0.107 0.000 1.221 107 Q HN 0.557 nan 8.270 nan 0.000 0.434 108 Y N 0.989 121.344 120.300 0.091 0.000 2.528 108 Y HA 0.570 5.120 4.550 -0.000 0.000 0.335 108 Y C 0.427 176.383 175.900 0.094 0.000 1.093 108 Y CA -0.815 57.332 58.100 0.077 0.000 1.134 108 Y CB 1.595 40.094 38.460 0.064 0.000 1.253 108 Y HN 0.342 nan 8.280 nan 0.000 0.478 109 M N 3.191 122.946 119.600 0.258 0.000 2.457 109 M HA 0.379 4.859 4.480 -0.000 0.000 0.300 109 M C -1.370 175.053 176.300 0.204 0.000 1.141 109 M CA -0.729 54.685 55.300 0.189 0.000 0.901 109 M CB 2.164 34.844 32.600 0.133 0.000 1.687 109 M HN 0.679 nan 8.290 nan 0.000 0.449 110 F N 1.811 121.741 119.950 -0.033 0.000 2.480 110 F HA 0.955 5.482 4.527 -0.000 0.000 0.329 110 F C -1.138 174.576 175.800 -0.143 0.000 1.091 110 F CA -0.968 56.713 58.000 -0.533 0.000 0.972 110 F CB 1.079 39.567 39.000 -0.854 0.000 1.150 110 F HN 0.501 nan 8.300 nan 0.000 0.467 111 F N 0.630 120.534 119.950 -0.077 0.000 2.773 111 F HA 0.578 5.105 4.527 -0.000 0.000 0.314 111 F C -1.540 174.418 175.800 0.265 0.000 1.160 111 F CA -1.992 56.099 58.000 0.152 0.000 0.920 111 F CB 0.419 39.423 39.000 0.007 0.000 1.323 111 F HN 0.841 nan 8.300 nan 0.000 0.457 112 C N 1.466 121.038 119.300 0.453 0.000 2.341 112 C HA 0.646 5.106 4.460 -0.000 0.000 0.338 112 C C 1.371 176.586 174.990 0.376 0.000 1.257 112 C CA 0.609 59.840 59.018 0.356 0.000 1.883 112 C CB 0.605 28.479 27.740 0.223 0.000 2.334 112 C HN 1.058 nan 8.230 nan 0.000 0.524 113 T N 2.050 116.799 114.554 0.326 0.000 3.086 113 T HA 0.170 4.520 4.350 -0.000 0.000 0.250 113 T C 0.231 174.962 174.700 0.052 0.000 1.074 113 T CA -0.182 62.067 62.100 0.248 0.000 0.988 113 T CB -0.355 68.674 68.868 0.269 0.000 0.988 113 T HN 0.617 nan 8.240 nan 0.000 0.530 114 F N 3.754 123.615 119.950 -0.149 0.000 2.578 114 F HA 0.343 4.869 4.527 -0.000 0.000 0.376 114 F C -2.323 173.114 175.800 -0.604 0.000 1.085 114 F CA -2.478 55.167 58.000 -0.591 0.000 1.260 114 F CB 0.382 38.947 39.000 -0.724 0.000 1.095 114 F HN -0.037 nan 8.300 nan 0.000 0.573 115 P HA 0.057 nan 4.420 nan 0.000 0.257 115 P C 0.491 177.751 177.300 -0.066 0.000 1.162 115 P CA 1.964 64.793 63.100 -0.452 0.000 0.762 115 P CB 0.177 31.513 31.700 -0.607 0.000 0.753 116 G N 2.451 111.256 108.800 0.009 0.000 2.267 116 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.257 116 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.257 116 G C 1.172 176.197 174.900 0.210 0.000 0.998 116 G CA 0.420 45.585 45.100 0.108 0.000 0.620 116 G HN 0.673 nan 8.290 nan 0.000 0.529 117 H N 1.044 120.159 119.070 0.075 0.000 2.387 117 H HA -0.065 4.490 4.556 -0.000 0.000 0.299 117 H C 2.939 178.261 175.328 -0.010 0.000 1.090 117 H CA 1.528 57.603 56.048 0.046 0.000 1.332 117 H CB 0.050 29.875 29.762 0.106 0.000 1.386 117 H HN 0.679 nan 8.280 nan 0.000 0.516 118 S N 0.870 116.653 115.700 0.138 0.000 2.500 118 S HA -0.062 4.408 4.470 -0.000 0.000 0.239 118 S C 2.252 176.855 174.600 0.004 0.000 0.989 118 S CA 0.526 58.767 58.200 0.069 0.000 0.951 118 S CB -0.142 63.077 63.200 0.032 0.000 0.759 118 S HN 0.435 nan 8.310 nan 0.000 0.523 119 A N 1.268 124.089 122.820 0.002 0.000 1.972 119 A HA 0.179 4.499 4.320 -0.000 0.000 0.219 119 A C 2.182 179.747 177.584 -0.032 0.000 1.169 119 A CA 1.397 53.422 52.037 -0.020 0.000 0.635 119 A CB -0.409 18.584 19.000 -0.011 0.000 0.810 119 A HN 0.598 nan 8.150 nan 0.000 0.446 120 L N -2.430 118.765 121.223 -0.047 0.000 2.694 120 L HA 0.269 4.609 4.340 -0.000 0.000 0.228 120 L C 0.726 177.553 176.870 -0.072 0.000 1.048 120 L CA -0.009 54.793 54.840 -0.064 0.000 0.887 120 L CB 0.099 42.101 42.059 -0.095 0.000 1.265 120 L HN 0.231 nan 8.230 nan 0.000 0.492 121 M N 2.734 122.257 119.600 -0.129 0.000 3.436 121 M HA 0.152 4.631 4.480 -0.000 0.000 0.240 121 M C -0.554 175.809 176.300 0.104 0.000 1.469 121 M CA 0.506 55.670 55.300 -0.227 0.000 1.622 121 M CB -0.551 31.665 32.600 -0.640 0.000 1.098 121 M HN 0.090 nan 8.290 nan 0.000 0.568 122 K N -0.150 120.327 120.400 0.129 0.000 2.556 122 K HA 0.939 5.259 4.320 -0.000 0.000 0.274 122 K C -0.830 175.575 176.600 -0.325 0.000 0.966 122 K CA -1.081 55.196 56.287 -0.017 0.000 0.865 122 K CB 2.244 34.729 32.500 -0.026 0.000 1.444 122 K HN 0.312 nan 8.250 nan 0.000 0.433 123 G N 0.323 108.629 108.800 -0.823 0.000 2.550 123 G HA2 0.495 4.454 3.960 -0.000 0.000 0.293 123 G HA3 0.495 4.454 3.960 -0.000 0.000 0.293 123 G C -1.564 172.947 174.900 -0.649 0.000 1.402 123 G CA -0.712 43.829 45.100 -0.931 0.000 0.784 123 G HN 0.491 nan 8.290 nan 0.000 0.482 124 T N 0.256 114.721 114.554 -0.147 0.000 2.895 124 T HA 0.693 5.043 4.350 -0.000 0.000 0.283 124 T C -0.583 174.313 174.700 0.328 0.000 1.014 124 T CA -0.304 61.865 62.100 0.114 0.000 1.037 124 T CB 1.560 70.510 68.868 0.136 0.000 1.006 124 T HN 0.577 nan 8.240 nan 0.000 0.468 125 L N 3.543 124.964 121.223 0.330 0.000 2.431 125 L HA 0.731 5.071 4.340 -0.000 0.000 0.266 125 L C -1.308 175.746 176.870 0.308 0.000 0.978 125 L CA -0.605 54.392 54.840 0.261 0.000 0.822 125 L CB 1.593 43.844 42.059 0.320 0.000 1.310 125 L HN 1.054 nan 8.230 nan 0.000 0.409 126 H N 2.406 121.583 119.070 0.179 0.000 2.981 126 H HA 0.471 5.027 4.556 -0.000 0.000 0.327 126 H C -1.552 173.825 175.328 0.082 0.000 1.342 126 H CA -1.032 55.134 56.048 0.196 0.000 1.123 126 H CB 0.819 30.678 29.762 0.162 0.000 1.851 126 H HN 0.496 nan 8.280 nan 0.000 0.531 127 L N 1.806 123.215 121.223 0.311 0.000 2.467 127 L HA 0.234 4.574 4.340 -0.000 0.000 0.270 127 L C -0.035 176.963 176.870 0.214 0.000 1.205 127 L CA 0.138 55.080 54.840 0.169 0.000 0.828 127 L CB 0.249 42.392 42.059 0.141 0.000 1.101 127 L HN 0.752 nan 8.230 nan 0.000 0.479 128 K N 0.000 120.450 120.400 0.084 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 128 K CA 0.000 56.326 56.287 0.065 0.000 0.838 128 K CB 0.000 32.556 32.500 0.093 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543