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 3l2y_1_P DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 1 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 2 T N 0.693 115.256 114.554 0.014 0.000 2.867 2 T HA 0.377 4.726 4.350 -0.003 0.000 0.282 2 T C -0.592 174.071 174.700 -0.061 0.000 1.000 2 T CA -0.661 61.441 62.100 0.005 0.000 1.042 2 T CB 1.089 70.019 68.868 0.103 0.000 0.973 2 T HN 0.336 nan 8.240 nan 0.000 0.465 3 D N 3.113 123.467 120.400 -0.078 0.000 2.393 3 D HA 0.115 4.753 4.640 -0.003 0.000 0.232 3 D C 0.631 176.811 176.300 -0.200 0.000 1.192 3 D CA -0.448 53.481 54.000 -0.117 0.000 0.882 3 D CB 0.563 41.324 40.800 -0.065 0.000 1.038 3 D HN 0.257 nan 8.370 nan 0.000 0.499 4 M N 1.541 120.891 119.600 -0.417 0.000 2.568 4 M HA 0.045 4.523 4.480 -0.003 0.000 0.226 4 M C 0.544 176.694 176.300 -0.249 0.000 1.148 4 M CA -0.030 54.894 55.300 -0.626 0.000 1.007 4 M CB -0.951 30.651 32.600 -1.665 0.000 1.651 4 M HN 0.132 nan 8.290 nan 0.000 0.488 5 S N 1.680 117.349 115.700 -0.052 0.000 2.626 5 S HA -0.005 4.463 4.470 -0.003 0.000 0.303 5 S C 1.250 175.925 174.600 0.125 0.000 1.256 5 S CA 0.474 58.757 58.200 0.139 0.000 1.069 5 S CB 0.178 63.418 63.200 0.066 0.000 0.807 5 S HN 0.522 nan 8.310 nan 0.000 0.500 6 R N 1.045 121.664 120.500 0.198 0.000 3.954 6 R HA -0.152 4.187 4.340 -0.003 0.000 0.422 6 R C -0.981 175.339 176.300 0.034 0.000 1.091 6 R CA 1.620 57.771 56.100 0.084 0.000 1.168 6 R CB -2.041 28.274 30.300 0.026 0.000 1.752 6 R HN 0.703 nan 8.270 nan 0.000 0.547 7 K N -0.733 119.739 120.400 0.121 0.000 2.350 7 K HA 0.867 5.185 4.320 -0.003 0.000 0.241 7 K C -0.861 175.823 176.600 0.139 0.000 0.994 7 K CA -0.468 55.835 56.287 0.027 0.000 0.839 7 K CB 2.136 34.591 32.500 -0.075 0.000 1.244 7 K HN 0.172 nan 8.250 nan 0.000 0.443 8 A N 1.150 123.964 122.820 -0.010 0.000 2.515 8 A HA 0.711 5.029 4.320 -0.003 0.000 0.296 8 A C -1.596 175.974 177.584 -0.023 0.000 1.094 8 A CA -0.702 51.380 52.037 0.076 0.000 0.718 8 A CB 0.604 19.605 19.000 0.001 0.000 1.307 8 A HN 0.484 nan 8.150 nan 0.000 0.408 9 F N 0.657 120.764 119.950 0.262 0.000 2.396 9 F HA 0.516 5.041 4.527 -0.003 0.000 0.343 9 F C 0.324 176.124 175.800 -0.001 0.000 1.104 9 F CA -0.397 57.632 58.000 0.047 0.000 1.161 9 F CB 1.732 40.755 39.000 0.039 0.000 1.146 9 F HN 0.224 nan 8.300 nan 0.000 0.522 10 V N 4.390 124.323 119.914 0.033 0.000 2.448 10 V HA 0.364 4.482 4.120 -0.003 0.000 0.295 10 V C -0.755 175.233 176.094 -0.177 0.000 1.025 10 V CA -0.903 61.428 62.300 0.050 0.000 0.859 10 V CB 1.363 33.265 31.823 0.133 0.000 0.988 10 V HN 0.474 nan 8.190 nan 0.000 0.431 11 F N 5.485 125.543 119.950 0.180 0.000 2.363 11 F HA 0.412 4.937 4.527 -0.003 0.000 0.366 11 F C -1.747 174.117 175.800 0.107 0.000 1.083 11 F CA -2.010 56.064 58.000 0.123 0.000 1.176 11 F CB 1.360 40.403 39.000 0.072 0.000 1.432 11 F HN 0.371 nan 8.300 nan 0.000 0.482 12 P HA -0.103 nan 4.420 nan 0.000 0.219 12 P C -0.459 176.912 177.300 0.118 0.000 1.150 12 P CA 1.293 64.488 63.100 0.159 0.000 0.814 12 P CB 0.206 32.005 31.700 0.164 0.000 0.787 13 K N -1.171 119.311 120.400 0.137 0.000 2.482 13 K HA 0.413 4.731 4.320 -0.003 0.000 0.257 13 K C -0.693 175.963 176.600 0.093 0.000 0.969 13 K CA -1.089 55.254 56.287 0.093 0.000 0.842 13 K CB 1.574 34.119 32.500 0.076 0.000 1.359 13 K HN -0.270 nan 8.250 nan 0.000 0.441 14 E N 1.394 121.631 120.200 0.062 0.000 2.465 14 E HA 0.042 4.391 4.350 -0.003 0.000 0.260 14 E C -0.847 175.792 176.600 0.066 0.000 0.980 14 E CA 0.270 56.703 56.400 0.054 0.000 0.927 14 E CB 0.499 30.224 29.700 0.042 0.000 0.934 14 E HN 0.670 nan 8.360 nan 0.000 0.459 15 S N 2.657 118.397 115.700 0.066 0.000 2.643 15 S HA 0.241 4.709 4.470 -0.003 0.000 0.270 15 S C -0.385 174.260 174.600 0.075 0.000 1.166 15 S CA -0.732 57.513 58.200 0.076 0.000 0.815 15 S CB 1.539 64.794 63.200 0.091 0.000 1.139 15 S HN 0.518 nan 8.310 nan 0.000 0.472 16 D N -0.922 119.538 120.400 0.101 0.000 2.474 16 D HA 0.329 4.968 4.640 -0.003 0.000 0.213 16 D C 0.842 177.268 176.300 0.211 0.000 1.120 16 D CA 0.598 54.682 54.000 0.140 0.000 0.836 16 D CB 0.709 41.585 40.800 0.126 0.000 1.019 16 D HN 0.595 nan 8.370 nan 0.000 0.507 17 T N -1.742 112.917 114.554 0.176 0.000 2.993 17 T HA 0.205 4.553 4.350 -0.003 0.000 0.260 17 T C 0.324 175.160 174.700 0.226 0.000 0.939 17 T CA -0.227 62.014 62.100 0.236 0.000 0.886 17 T CB 0.741 69.701 68.868 0.153 0.000 1.209 17 T HN -0.163 nan 8.240 nan 0.000 0.518 18 S N 2.673 118.466 115.700 0.154 0.000 2.457 18 S HA 0.702 5.170 4.470 -0.003 0.000 0.289 18 S C -0.920 173.815 174.600 0.226 0.000 1.163 18 S CA -0.766 57.513 58.200 0.132 0.000 1.078 18 S CB 0.284 63.584 63.200 0.168 0.000 0.987 18 S HN 0.573 nan 8.310 nan 0.000 0.482 19 Y N -0.628 119.689 120.300 0.028 0.000 2.741 19 Y HA 0.715 5.264 4.550 -0.003 0.000 0.339 19 Y C -1.827 174.064 175.900 -0.015 0.000 1.226 19 Y CA -1.426 56.674 58.100 0.000 0.000 1.072 19 Y CB 0.514 38.772 38.460 -0.336 0.000 1.331 19 Y HN 0.272 nan 8.280 nan 0.000 0.453 20 V N 1.736 121.719 119.914 0.116 0.000 2.604 20 V HA 0.603 4.721 4.120 -0.003 0.000 0.305 20 V C -0.540 175.621 176.094 0.111 0.000 1.043 20 V CA -0.673 61.574 62.300 -0.089 0.000 0.888 20 V CB 1.682 33.239 31.823 -0.443 0.000 0.995 20 V HN 0.812 nan 8.190 nan 0.000 0.429 21 S N 4.504 120.270 115.700 0.110 0.000 2.429 21 S HA 0.668 5.136 4.470 -0.003 0.000 0.302 21 S C -0.810 173.863 174.600 0.122 0.000 1.115 21 S CA -0.511 57.767 58.200 0.129 0.000 1.095 21 S CB 0.410 63.700 63.200 0.151 0.000 0.987 21 S HN 0.436 nan 8.310 nan 0.000 0.474 22 L N 5.668 126.955 121.223 0.106 0.000 2.289 22 L HA 0.539 4.877 4.340 -0.003 0.000 0.285 22 L C 0.051 176.981 176.870 0.099 0.000 1.049 22 L CA -0.110 54.826 54.840 0.161 0.000 0.804 22 L CB 1.241 43.428 42.059 0.212 0.000 1.195 22 L HN 0.526 nan 8.230 nan 0.000 0.428 23 K N 3.348 123.817 120.400 0.114 0.000 2.240 23 K HA 0.713 5.031 4.320 -0.003 0.000 0.271 23 K C -0.619 176.036 176.600 0.091 0.000 1.018 23 K CA -0.375 55.957 56.287 0.076 0.000 0.874 23 K CB 1.801 34.338 32.500 0.061 0.000 1.098 23 K HN 0.590 nan 8.250 nan 0.000 0.458 24 A N 4.124 126.993 122.820 0.081 0.000 2.288 24 A HA 0.508 4.826 4.320 -0.003 0.000 0.320 24 A C -1.936 175.700 177.584 0.087 0.000 1.217 24 A CA -1.373 50.724 52.037 0.101 0.000 0.840 24 A CB 0.574 19.653 19.000 0.133 0.000 1.179 24 A HN 0.379 nan 8.150 nan 0.000 0.504 25 P HA 0.088 nan 4.420 nan 0.000 0.269 25 P C -0.126 177.224 177.300 0.085 0.000 1.461 25 P CA -0.203 62.941 63.100 0.075 0.000 0.809 25 P CB -0.266 31.475 31.700 0.068 0.000 1.503 26 L N 0.247 121.530 121.223 0.101 0.000 2.456 26 L HA 0.131 4.469 4.340 -0.003 0.000 0.272 26 L C 1.491 178.423 176.870 0.104 0.000 1.189 26 L CA 1.050 55.962 54.840 0.119 0.000 0.846 26 L CB 0.289 42.440 42.059 0.154 0.000 1.111 26 L HN -0.052 nan 8.230 nan 0.000 0.475 27 T N 2.487 117.104 114.554 0.104 0.000 3.238 27 T HA 0.183 4.532 4.350 -0.003 0.000 0.242 27 T C 0.527 175.284 174.700 0.095 0.000 0.980 27 T CA -0.115 62.038 62.100 0.088 0.000 1.235 27 T CB 0.159 69.071 68.868 0.074 0.000 1.069 27 T HN 0.391 nan 8.240 nan 0.000 0.407 28 K N 2.936 123.399 120.400 0.105 0.000 2.448 28 K HA 0.281 4.599 4.320 -0.003 0.000 0.278 28 K C -2.496 174.183 176.600 0.131 0.000 1.009 28 K CA -1.557 54.795 56.287 0.108 0.000 0.995 28 K CB 0.635 33.203 32.500 0.114 0.000 0.917 28 K HN 0.341 nan 8.250 nan 0.000 0.481 29 P HA 0.022 nan 4.420 nan 0.000 0.268 29 P C -0.505 176.906 177.300 0.185 0.000 1.208 29 P CA -0.380 62.804 63.100 0.140 0.000 0.777 29 P CB 0.398 32.157 31.700 0.098 0.000 0.875 30 L N 3.245 124.613 121.223 0.241 0.000 2.276 30 L HA 0.231 4.569 4.340 -0.003 0.000 0.286 30 L C 1.373 178.499 176.870 0.426 0.000 1.061 30 L CA 0.617 55.657 54.840 0.334 0.000 0.807 30 L CB 0.423 42.712 42.059 0.384 0.000 1.177 30 L HN 0.337 nan 8.230 nan 0.000 0.429 31 K N 2.321 122.928 120.400 0.344 0.000 2.358 31 K HA 0.592 4.910 4.320 -0.003 0.000 0.200 31 K C -0.290 176.355 176.600 0.076 0.000 1.030 31 K CA 0.052 56.489 56.287 0.249 0.000 1.097 31 K CB 0.895 33.467 32.500 0.120 0.000 0.862 31 K HN 0.668 nan 8.250 nan 0.000 0.534 32 A N 1.150 124.140 122.820 0.282 0.000 2.599 32 A HA 0.608 4.927 4.320 -0.003 0.000 0.294 32 A C -1.708 176.139 177.584 0.439 0.000 1.055 32 A CA -0.895 51.242 52.037 0.168 0.000 0.683 32 A CB 0.773 19.794 19.000 0.035 0.000 1.278 32 A HN 0.180 nan 8.150 nan 0.000 0.412 33 F N -1.385 118.746 119.950 0.301 0.000 2.693 33 F HA 0.873 5.398 4.527 -0.003 0.000 0.309 33 F C -0.763 175.108 175.800 0.117 0.000 1.129 33 F CA -0.623 57.507 58.000 0.217 0.000 0.948 33 F CB 1.262 40.405 39.000 0.240 0.000 1.315 33 F HN 0.508 nan 8.300 nan 0.000 0.447 34 T N 1.961 116.704 114.554 0.316 0.000 2.886 34 T HA 0.699 5.047 4.350 -0.003 0.000 0.292 34 T C -1.445 173.458 174.700 0.338 0.000 1.012 34 T CA -0.702 61.485 62.100 0.145 0.000 0.982 34 T CB 1.952 70.668 68.868 -0.253 0.000 1.018 34 T HN 0.640 nan 8.240 nan 0.000 0.451 35 V N 2.048 122.053 119.914 0.152 0.000 2.588 35 V HA 0.555 4.673 4.120 -0.003 0.000 0.304 35 V C -0.469 175.527 176.094 -0.163 0.000 1.042 35 V CA -0.703 61.576 62.300 -0.036 0.000 0.877 35 V CB 1.627 33.246 31.823 -0.340 0.000 0.996 35 V HN 1.081 nan 8.190 nan 0.000 0.425 36 c N 6.015 124.555 118.600 -0.101 0.000 2.634 36 c HA 0.981 5.549 4.570 -0.003 0.000 0.313 36 c C -0.494 173.435 174.090 -0.268 0.000 1.198 36 c CA -0.722 55.461 56.329 -0.245 0.000 1.605 36 c CB 0.984 43.442 42.510 -0.087 0.000 2.196 36 c HN 0.893 nan 8.230 nan 0.000 0.486 37 L N 0.217 121.174 121.223 -0.444 0.000 2.869 37 L HA 0.627 4.965 4.340 -0.003 0.000 0.265 37 L C -1.176 175.445 176.870 -0.415 0.000 1.011 37 L CA -0.555 54.102 54.840 -0.306 0.000 0.913 37 L CB 0.903 42.881 42.059 -0.135 0.000 1.490 37 L HN 0.685 nan 8.230 nan 0.000 0.410 38 H N 0.269 119.137 119.070 -0.336 0.000 2.492 38 H HA 0.869 5.424 4.556 -0.003 0.000 0.345 38 H C -1.248 173.843 175.328 -0.395 0.000 1.136 38 H CA 0.121 55.794 56.048 -0.624 0.000 1.202 38 H CB 1.794 30.684 29.762 -1.455 0.000 1.524 38 H HN 0.711 nan 8.280 nan 0.000 0.506 39 F N 1.151 120.927 119.950 -0.289 0.000 2.662 39 F HA 0.538 5.064 4.527 -0.003 0.000 0.312 39 F C -2.376 173.541 175.800 0.194 0.000 1.113 39 F CA -1.130 56.885 58.000 0.024 0.000 0.951 39 F CB 1.492 40.570 39.000 0.131 0.000 1.344 39 F HN 0.420 nan 8.300 nan 0.000 0.462 40 Y N 1.421 121.866 120.300 0.241 0.000 2.323 40 Y HA 0.605 5.154 4.550 -0.003 0.000 0.322 40 Y C -1.266 174.728 175.900 0.157 0.000 1.133 40 Y CA -0.986 57.189 58.100 0.124 0.000 1.093 40 Y CB 1.402 40.051 38.460 0.315 0.000 1.203 40 Y HN 1.098 nan 8.280 nan 0.000 0.427 41 T N 3.844 118.481 114.554 0.138 0.000 2.853 41 T HA 0.411 4.760 4.350 -0.003 0.000 0.311 41 T C -0.370 174.228 174.700 -0.171 0.000 1.307 41 T CA -0.443 61.575 62.100 -0.137 0.000 1.019 41 T CB 1.521 70.220 68.868 -0.281 0.000 1.264 41 T HN 0.686 nan 8.240 nan 0.000 0.497 42 E N 2.032 122.108 120.200 -0.206 0.000 2.501 42 E HA 0.143 4.491 4.350 -0.003 0.000 0.200 42 E C 1.006 177.533 176.600 -0.122 0.000 1.016 42 E CA -0.114 56.205 56.400 -0.135 0.000 0.921 42 E CB 0.297 29.930 29.700 -0.112 0.000 1.034 42 E HN 0.305 nan 8.360 nan 0.000 0.468 43 L N 0.558 121.658 121.223 -0.204 0.000 2.376 43 L HA -0.072 4.266 4.340 -0.003 0.000 0.219 43 L C 2.040 178.925 176.870 0.024 0.000 1.133 43 L CA 1.330 56.094 54.840 -0.125 0.000 0.816 43 L CB -0.467 41.437 42.059 -0.257 0.000 0.933 43 L HN 0.022 nan 8.230 nan 0.000 0.449 44 S N -0.594 115.077 115.700 -0.049 0.000 2.402 44 S HA -0.208 4.260 4.470 -0.003 0.000 0.233 44 S C 2.115 176.808 174.600 0.154 0.000 1.030 44 S CA 1.460 59.615 58.200 -0.075 0.000 1.003 44 S CB -0.405 62.511 63.200 -0.474 0.000 0.813 44 S HN 0.697 nan 8.310 nan 0.000 0.477 45 S N 1.289 117.040 115.700 0.084 0.000 2.436 45 S HA -0.073 4.395 4.470 -0.003 0.000 0.228 45 S C 1.905 176.572 174.600 0.113 0.000 1.014 45 S CA 1.289 59.550 58.200 0.102 0.000 0.950 45 S CB -0.663 62.571 63.200 0.057 0.000 0.784 45 S HN 0.713 nan 8.310 nan 0.000 0.504 46 T N -0.428 114.190 114.554 0.108 0.000 3.018 46 T HA 0.367 4.715 4.350 -0.003 0.000 0.246 46 T C 0.542 175.316 174.700 0.123 0.000 1.026 46 T CA -0.056 62.101 62.100 0.096 0.000 1.081 46 T CB -0.052 68.854 68.868 0.062 0.000 0.970 46 T HN 0.763 nan 8.240 nan 0.000 0.475 47 R N -0.779 119.826 120.500 0.175 0.000 2.756 47 R HA 0.652 4.991 4.340 -0.003 0.000 0.273 47 R C -0.327 176.149 176.300 0.293 0.000 1.030 47 R CA -0.901 55.316 56.100 0.195 0.000 0.887 47 R CB 0.277 30.666 30.300 0.149 0.000 1.274 47 R HN 0.089 nan 8.270 nan 0.000 0.461 48 G N -0.445 108.495 108.800 0.233 0.000 2.528 48 G HA2 0.603 4.561 3.960 -0.003 0.000 0.289 48 G HA3 0.603 4.561 3.960 -0.003 0.000 0.289 48 G C -1.315 173.613 174.900 0.047 0.000 1.192 48 G CA -0.520 44.657 45.100 0.129 0.000 0.921 48 G HN 0.699 nan 8.290 nan 0.000 0.512 49 Y N -2.127 117.842 120.300 -0.552 0.000 2.641 49 Y HA 0.673 5.221 4.550 -0.003 0.000 0.333 49 Y C -0.360 175.018 175.900 -0.870 0.000 1.174 49 Y CA -1.447 56.352 58.100 -0.501 0.000 1.057 49 Y CB 1.075 39.392 38.460 -0.238 0.000 1.322 49 Y HN 0.631 nan 8.280 nan 0.000 0.457 50 S N 1.464 117.069 115.700 -0.157 0.000 2.499 50 S HA 0.501 4.969 4.470 -0.003 0.000 0.279 50 S C 0.146 174.767 174.600 0.035 0.000 1.219 50 S CA -0.525 57.694 58.200 0.032 0.000 1.062 50 S CB 0.263 63.598 63.200 0.225 0.000 0.978 50 S HN 0.734 nan 8.310 nan 0.000 0.489 51 I N 3.281 123.879 120.570 0.047 0.000 2.628 51 I HA 0.327 4.495 4.170 -0.003 0.000 0.255 51 I C -0.026 176.199 176.117 0.180 0.000 1.119 51 I CA 0.351 61.656 61.300 0.008 0.000 1.448 51 I CB 0.223 38.137 38.000 -0.142 0.000 1.133 51 I HN 0.636 nan 8.210 nan 0.000 0.438 52 F N 0.518 120.511 119.950 0.071 0.000 2.787 52 F HA 0.441 4.966 4.527 -0.003 0.000 0.340 52 F C -0.615 175.258 175.800 0.121 0.000 1.232 52 F CA -0.630 57.430 58.000 0.099 0.000 1.051 52 F CB 1.516 40.587 39.000 0.118 0.000 1.330 52 F HN -0.363 nan 8.300 nan 0.000 0.522 53 S N 6.033 121.554 115.700 -0.298 0.000 2.474 53 S HA 0.480 4.949 4.470 -0.003 0.000 0.321 53 S C -1.844 172.571 174.600 -0.309 0.000 1.080 53 S CA -0.293 57.797 58.200 -0.183 0.000 1.106 53 S CB 0.494 63.638 63.200 -0.094 0.000 0.984 53 S HN 0.595 nan 8.310 nan 0.000 0.464 54 Y N 4.410 124.535 120.300 -0.292 0.000 2.338 54 Y HA 0.664 5.212 4.550 -0.003 0.000 0.328 54 Y C -0.377 175.449 175.900 -0.123 0.000 0.965 54 Y CA -0.575 57.380 58.100 -0.242 0.000 1.208 54 Y CB 0.881 39.253 38.460 -0.146 0.000 1.132 54 Y HN 0.794 nan 8.280 nan 0.000 0.469 55 A N 4.015 126.740 122.820 -0.157 0.000 2.356 55 A HA 0.863 5.181 4.320 -0.003 0.000 0.323 55 A C -0.612 177.014 177.584 0.071 0.000 1.119 55 A CA -0.599 51.425 52.037 -0.023 0.000 0.790 55 A CB 1.429 20.387 19.000 -0.070 0.000 1.273 55 A HN 0.629 nan 8.150 nan 0.000 0.452 56 T N 0.656 115.346 114.554 0.228 0.000 2.942 56 T HA 0.312 4.660 4.350 -0.003 0.000 0.289 56 T C 1.009 175.877 174.700 0.280 0.000 1.044 56 T CA -0.739 61.537 62.100 0.293 0.000 1.023 56 T CB 1.386 70.361 68.868 0.179 0.000 1.123 56 T HN 0.604 nan 8.240 nan 0.000 0.512 57 K N 1.081 121.459 120.400 -0.036 0.000 2.152 57 K HA -0.071 4.247 4.320 -0.003 0.000 0.206 57 K C 1.860 178.438 176.600 -0.038 0.000 1.048 57 K CA 1.302 57.473 56.287 -0.194 0.000 0.933 57 K CB 0.044 32.308 32.500 -0.393 0.000 0.721 57 K HN 0.410 nan 8.250 nan 0.000 0.447 58 R N 0.186 120.686 120.500 0.001 0.000 2.189 58 R HA 0.020 4.359 4.340 -0.003 0.000 0.203 58 R C 0.617 176.943 176.300 0.044 0.000 1.012 58 R CA 0.313 56.424 56.100 0.018 0.000 1.015 58 R CB 0.267 30.581 30.300 0.024 0.000 0.938 58 R HN 0.008 nan 8.270 nan 0.000 0.472 59 Q N 0.760 120.605 119.800 0.074 0.000 2.269 59 Q HA 0.037 4.376 4.340 -0.003 0.000 0.263 59 Q C -0.488 175.553 176.000 0.068 0.000 0.983 59 Q CA -0.418 55.424 55.803 0.065 0.000 0.777 59 Q CB 1.510 30.299 28.738 0.085 0.000 1.273 59 Q HN 0.094 nan 8.270 nan 0.000 0.440 60 D N 2.311 122.730 120.400 0.032 0.000 2.219 60 D HA -0.098 4.540 4.640 -0.003 0.000 0.205 60 D C -0.381 175.921 176.300 0.003 0.000 0.970 60 D CA 0.690 54.700 54.000 0.017 0.000 0.851 60 D CB 0.239 41.033 40.800 -0.010 0.000 0.943 60 D HN 0.392 nan 8.370 nan 0.000 0.488 61 N N 0.617 119.308 118.700 -0.016 0.000 2.908 61 N HA 0.083 4.821 4.740 -0.003 0.000 0.316 61 N C 0.633 176.111 175.510 -0.054 0.000 1.619 61 N CA -0.185 52.839 53.050 -0.044 0.000 1.045 61 N CB 1.171 39.600 38.487 -0.095 0.000 1.357 61 N HN 0.158 nan 8.380 nan 0.000 0.501 62 E N 0.776 120.996 120.200 0.032 0.000 2.028 62 E HA 0.102 4.450 4.350 -0.003 0.000 0.191 62 E C -0.206 176.317 176.600 -0.130 0.000 0.988 62 E CA 1.245 57.667 56.400 0.036 0.000 0.799 62 E CB 0.287 30.139 29.700 0.253 0.000 0.755 62 E HN 0.383 nan 8.360 nan 0.000 0.447 63 I N 0.991 121.509 120.570 -0.086 0.000 2.478 63 I HA 0.306 4.474 4.170 -0.003 0.000 0.287 63 I C -1.390 174.748 176.117 0.035 0.000 1.042 63 I CA -1.059 60.130 61.300 -0.185 0.000 1.067 63 I CB 2.049 39.796 38.000 -0.422 0.000 1.233 63 I HN -0.012 nan 8.210 nan 0.000 0.431 64 L N 8.289 129.507 121.223 -0.009 0.000 2.446 64 L HA 0.596 4.934 4.340 -0.003 0.000 0.268 64 L C -1.132 175.901 176.870 0.271 0.000 0.975 64 L CA -0.073 54.849 54.840 0.136 0.000 0.848 64 L CB 1.461 43.544 42.059 0.040 0.000 1.225 64 L HN 0.419 nan 8.230 nan 0.000 0.410 65 I N 5.306 126.144 120.570 0.445 0.000 2.315 65 I HA 0.420 4.589 4.170 -0.003 0.000 0.291 65 I C -0.909 175.470 176.117 0.437 0.000 1.006 65 I CA -0.299 61.313 61.300 0.521 0.000 1.265 65 I CB 1.108 39.398 38.000 0.482 0.000 1.387 65 I HN 0.553 nan 8.210 nan 0.000 0.475 66 F N 6.701 126.786 119.950 0.224 0.000 2.619 66 F HA 0.437 4.962 4.527 -0.003 0.000 0.308 66 F C -1.596 174.220 175.800 0.027 0.000 1.097 66 F CA -0.750 57.294 58.000 0.073 0.000 0.953 66 F CB 2.257 41.271 39.000 0.023 0.000 1.287 66 F HN 0.447 nan 8.300 nan 0.000 0.446 67 W N 6.183 126.924 121.300 -0.932 0.000 2.376 67 W HA 0.544 5.203 4.660 -0.002 0.000 0.312 67 W C -1.264 174.861 176.519 -0.656 0.000 1.060 67 W CA -0.713 56.133 57.345 -0.832 0.000 1.221 67 W CB 1.701 30.314 29.460 -1.412 0.000 1.281 67 W HN 0.673 nan 8.180 nan 0.000 0.456 68 S N 5.262 120.561 115.700 -0.669 0.000 2.475 68 S HA 0.318 4.787 4.470 -0.003 0.000 0.298 68 S C -0.335 173.969 174.600 -0.493 0.000 1.119 68 S CA -0.813 57.227 58.200 -0.268 0.000 1.085 68 S CB 2.175 65.363 63.200 -0.021 0.000 1.028 68 S HN 0.552 nan 8.310 nan 0.000 0.489 69 K N 1.493 121.827 120.400 -0.111 0.000 2.489 69 K HA -0.037 4.282 4.320 -0.003 0.000 0.278 69 K C -0.456 176.114 176.600 -0.051 0.000 1.000 69 K CA 0.631 56.940 56.287 0.036 0.000 1.012 69 K CB -0.046 32.528 32.500 0.123 0.000 0.903 69 K HN 0.775 nan 8.250 nan 0.000 0.485 70 D N 2.097 122.512 120.400 0.024 0.000 3.059 70 D HA -0.231 4.407 4.640 -0.003 0.000 0.220 70 D C 0.456 176.691 176.300 -0.109 0.000 1.169 70 D CA 1.441 55.441 54.000 0.001 0.000 0.902 70 D CB -0.938 39.872 40.800 0.017 0.000 1.116 70 D HN 0.573 nan 8.370 nan 0.000 0.417 71 I N -1.900 118.500 120.570 -0.284 0.000 3.669 71 I HA 0.433 4.602 4.170 -0.003 0.000 0.255 71 I C 1.535 177.353 176.117 -0.499 0.000 1.144 71 I CA 0.549 61.655 61.300 -0.323 0.000 1.447 71 I CB 0.587 38.407 38.000 -0.300 0.000 1.622 71 I HN 0.221 nan 8.210 nan 0.000 0.435 72 G N -0.120 108.073 108.800 -1.013 0.000 2.291 72 G HA2 0.028 3.987 3.960 -0.003 0.000 0.249 72 G HA3 0.028 3.987 3.960 -0.003 0.000 0.249 72 G C -1.737 172.427 174.900 -1.228 0.000 1.340 72 G CA -0.846 43.458 45.100 -1.326 0.000 1.017 72 G HN -0.035 nan 8.290 nan 0.000 0.470 73 Y N 1.155 121.221 120.300 -0.390 0.000 2.359 73 Y HA 0.555 5.104 4.550 -0.003 0.000 0.330 73 Y C 1.083 176.902 175.900 -0.135 0.000 1.143 73 Y CA 0.525 58.527 58.100 -0.164 0.000 1.318 73 Y CB 1.708 40.035 38.460 -0.221 0.000 1.234 73 Y HN 0.626 nan 8.280 nan 0.000 0.522 74 S N 4.690 120.486 115.700 0.161 0.000 2.478 74 S HA 0.603 5.071 4.470 -0.003 0.000 0.312 74 S C -1.405 173.402 174.600 0.344 0.000 1.094 74 S CA -0.593 57.706 58.200 0.164 0.000 1.081 74 S CB 0.367 63.632 63.200 0.109 0.000 1.007 74 S HN 0.456 nan 8.310 nan 0.000 0.475 75 F N 3.589 123.631 119.950 0.153 0.000 2.467 75 F HA 0.646 5.171 4.527 -0.003 0.000 0.336 75 F C -0.448 175.423 175.800 0.119 0.000 1.123 75 F CA -0.258 57.884 58.000 0.237 0.000 0.964 75 F CB 1.993 41.234 39.000 0.402 0.000 1.136 75 F HN 0.607 nan 8.300 nan 0.000 0.447 76 T N 5.795 120.085 114.554 -0.440 0.000 2.841 76 T HA 0.625 4.973 4.350 -0.003 0.000 0.285 76 T C -1.167 173.161 174.700 -0.620 0.000 0.991 76 T CA -0.597 61.248 62.100 -0.425 0.000 0.966 76 T CB 1.564 70.291 68.868 -0.236 0.000 0.962 76 T HN 0.335 nan 8.240 nan 0.000 0.438 77 V N 2.131 121.700 119.914 -0.576 0.000 2.531 77 V HA 0.665 4.783 4.120 -0.003 0.000 0.301 77 V C 1.013 176.741 176.094 -0.609 0.000 1.034 77 V CA -0.461 61.467 62.300 -0.621 0.000 0.865 77 V CB 1.375 32.702 31.823 -0.827 0.000 0.995 77 V HN 1.204 nan 8.190 nan 0.000 0.424 78 G N 3.447 111.911 108.800 -0.561 0.000 2.341 78 G HA2 0.039 3.997 3.960 -0.003 0.000 0.292 78 G HA3 0.039 3.997 3.960 -0.003 0.000 0.292 78 G C 1.241 175.919 174.900 -0.369 0.000 1.021 78 G CA 1.100 45.843 45.100 -0.595 0.000 0.905 78 G HN 2.321 nan 8.290 nan 0.000 0.508 79 G N -2.285 106.359 108.800 -0.260 0.000 2.241 79 G HA2 -0.114 3.845 3.960 -0.003 0.000 0.244 79 G HA3 -0.114 3.845 3.960 -0.003 0.000 0.244 79 G C 0.571 175.357 174.900 -0.191 0.000 0.998 79 G CA 0.672 45.662 45.100 -0.184 0.000 0.621 79 G HN 1.715 nan 8.290 nan 0.000 0.519 80 S N 0.813 116.371 115.700 -0.237 0.000 2.499 80 S HA 0.549 5.017 4.470 -0.003 0.000 0.279 80 S C -0.110 174.380 174.600 -0.183 0.000 1.219 80 S CA -0.275 57.813 58.200 -0.187 0.000 1.062 80 S CB 1.925 65.021 63.200 -0.173 0.000 0.978 80 S HN 0.516 nan 8.310 nan 0.000 0.489 81 E N 3.070 123.187 120.200 -0.138 0.000 2.183 81 E HA 0.601 4.950 4.350 -0.003 0.000 0.271 81 E C -0.878 175.668 176.600 -0.090 0.000 0.919 81 E CA -0.712 55.616 56.400 -0.118 0.000 0.781 81 E CB 0.828 30.455 29.700 -0.123 0.000 1.140 81 E HN 0.683 nan 8.360 nan 0.000 0.402 82 I N 0.312 120.848 120.570 -0.058 0.000 3.002 82 I HA 0.521 4.689 4.170 -0.003 0.000 0.310 82 I C -1.392 174.620 176.117 -0.174 0.000 1.087 82 I CA -1.330 59.894 61.300 -0.127 0.000 1.017 82 I CB 1.364 39.272 38.000 -0.153 0.000 1.226 82 I HN 0.310 nan 8.210 nan 0.000 0.443 83 L N 2.905 123.942 121.223 -0.310 0.000 2.334 83 L HA 0.530 4.868 4.340 -0.003 0.000 0.273 83 L C -1.066 175.470 176.870 -0.558 0.000 1.013 83 L CA -0.074 54.585 54.840 -0.302 0.000 0.816 83 L CB 1.375 43.301 42.059 -0.220 0.000 1.278 83 L HN 0.431 nan 8.230 nan 0.000 0.431 84 F N 0.853 120.680 119.950 -0.205 0.000 2.434 84 F HA 0.386 4.911 4.527 -0.002 0.000 0.367 84 F C 0.512 176.225 175.800 -0.146 0.000 1.093 84 F CA -0.883 56.993 58.000 -0.208 0.000 1.085 84 F CB 0.912 39.664 39.000 -0.414 0.000 1.322 84 F HN 0.401 nan 8.300 nan 0.000 0.452 85 E N 1.451 121.642 120.200 -0.016 0.000 2.481 85 E HA 0.259 4.608 4.350 -0.003 0.000 0.263 85 E C -0.729 175.887 176.600 0.027 0.000 0.992 85 E CA 0.417 56.787 56.400 -0.049 0.000 0.938 85 E CB 0.703 30.374 29.700 -0.048 0.000 0.933 85 E HN 0.265 nan 8.360 nan 0.000 0.453 86 V N 5.671 125.578 119.914 -0.011 0.000 2.498 86 V HA 0.304 4.423 4.120 -0.003 0.000 0.283 86 V C -2.282 173.878 176.094 0.110 0.000 1.015 86 V CA -1.472 60.895 62.300 0.112 0.000 0.867 86 V CB 1.454 33.433 31.823 0.260 0.000 1.025 86 V HN 0.629 nan 8.190 nan 0.000 0.441 87 P HA 0.474 nan 4.420 nan 0.000 0.282 87 P C -0.108 177.255 177.300 0.106 0.000 1.259 87 P CA -0.441 62.709 63.100 0.084 0.000 0.826 87 P CB 0.520 32.250 31.700 0.051 0.000 1.064 88 E N -0.890 119.369 120.200 0.098 0.000 2.230 88 E HA -0.184 4.164 4.350 -0.003 0.000 0.206 88 E C -0.834 175.829 176.600 0.105 0.000 1.309 88 E CA -0.098 56.355 56.400 0.088 0.000 0.697 88 E CB -2.056 27.683 29.700 0.065 0.000 1.146 88 E HN 0.114 nan 8.360 nan 0.000 0.363 89 V N 1.339 121.332 119.914 0.132 0.000 2.763 89 V HA 0.252 4.370 4.120 -0.003 0.000 0.306 89 V C 0.596 176.728 176.094 0.063 0.000 1.059 89 V CA 1.164 63.531 62.300 0.111 0.000 1.138 89 V CB 1.555 33.431 31.823 0.087 0.000 0.940 89 V HN 0.595 nan 8.190 nan 0.000 0.489 90 T N 4.404 118.987 114.554 0.047 0.000 2.925 90 T HA 0.369 4.717 4.350 -0.003 0.000 0.285 90 T C -0.549 174.169 174.700 0.030 0.000 1.021 90 T CA -0.256 61.866 62.100 0.037 0.000 1.042 90 T CB 1.527 70.416 68.868 0.035 0.000 1.037 90 T HN 0.863 nan 8.240 nan 0.000 0.481 91 V N 4.291 124.235 119.914 0.050 0.000 2.313 91 V HA 0.715 4.834 4.120 -0.003 0.000 0.252 91 V C -0.117 176.041 176.094 0.108 0.000 1.112 91 V CA 0.540 62.901 62.300 0.102 0.000 0.984 91 V CB -1.179 30.707 31.823 0.106 0.000 1.157 91 V HN 1.087 nan 8.190 nan 0.000 0.493 92 A N 6.796 129.639 122.820 0.038 0.000 2.586 92 A HA 0.838 5.156 4.320 -0.003 0.000 0.291 92 A C -3.211 174.073 177.584 -0.500 0.000 1.062 92 A CA -1.316 50.574 52.037 -0.245 0.000 0.666 92 A CB 1.416 20.329 19.000 -0.144 0.000 1.281 92 A HN 0.543 nan 8.150 nan 0.000 0.421 93 P HA 0.333 nan 4.420 nan 0.000 0.266 93 P C -0.719 176.385 177.300 -0.326 0.000 1.195 93 P CA 0.116 62.888 63.100 -0.547 0.000 0.768 93 P CB 0.542 32.100 31.700 -0.237 0.000 0.838 94 V N 3.168 122.800 119.914 -0.470 0.000 2.680 94 V HA 0.312 4.430 4.120 -0.003 0.000 0.309 94 V C -0.145 175.712 176.094 -0.395 0.000 1.052 94 V CA -0.525 61.532 62.300 -0.405 0.000 0.908 94 V CB 1.736 33.229 31.823 -0.549 0.000 1.001 94 V HN 0.623 nan 8.190 nan 0.000 0.431 95 H N 5.528 124.359 119.070 -0.398 0.000 2.466 95 H HA 0.669 5.224 4.556 -0.003 0.000 0.338 95 H C -1.079 174.024 175.328 -0.375 0.000 1.091 95 H CA -0.495 55.199 56.048 -0.590 0.000 1.207 95 H CB 1.835 31.195 29.762 -0.669 0.000 1.466 95 H HN 0.756 nan 8.280 nan 0.000 0.493 96 I N 2.091 122.159 120.570 -0.837 0.000 2.689 96 I HA 0.477 4.645 4.170 -0.003 0.000 0.299 96 I C -1.194 174.426 176.117 -0.828 0.000 1.059 96 I CA -0.786 60.085 61.300 -0.715 0.000 1.055 96 I CB 2.012 39.646 38.000 -0.611 0.000 1.243 96 I HN 0.395 nan 8.210 nan 0.000 0.425 97 c N 3.144 121.339 118.600 -0.675 0.000 2.498 97 c HA 0.820 5.388 4.570 -0.003 0.000 0.316 97 c C 0.109 173.826 174.090 -0.621 0.000 1.209 97 c CA -0.070 55.915 56.329 -0.573 0.000 1.518 97 c CB 1.775 43.963 42.510 -0.536 0.000 2.147 97 c HN 0.895 nan 8.230 nan 0.000 0.483 98 T N 2.046 116.282 114.554 -0.530 0.000 2.952 98 T HA 0.783 5.131 4.350 -0.003 0.000 0.305 98 T C -0.801 173.712 174.700 -0.311 0.000 1.064 98 T CA -0.185 61.577 62.100 -0.562 0.000 1.008 98 T CB 1.157 69.582 68.868 -0.738 0.000 1.078 98 T HN 0.977 nan 8.240 nan 0.000 0.459 99 S N 3.332 118.845 115.700 -0.312 0.000 2.588 99 S HA 0.841 5.310 4.470 -0.003 0.000 0.275 99 S C -1.746 172.742 174.600 -0.186 0.000 1.130 99 S CA -0.946 57.091 58.200 -0.271 0.000 0.855 99 S CB 1.776 64.841 63.200 -0.226 0.000 1.116 99 S HN 0.924 nan 8.310 nan 0.000 0.472 100 W N 1.401 122.339 121.300 -0.603 0.000 3.256 100 W HA 0.650 5.308 4.660 -0.003 0.000 0.324 100 W C -1.772 174.588 176.519 -0.265 0.000 1.196 100 W CA -0.358 56.767 57.345 -0.366 0.000 1.206 100 W CB 1.369 30.602 29.460 -0.377 0.000 1.385 100 W HN 0.949 nan 8.180 nan 0.000 0.522 101 E N 3.747 123.364 120.200 -0.971 0.000 2.218 101 E HA 0.243 4.591 4.350 -0.003 0.000 0.263 101 E C 0.176 175.993 176.600 -1.304 0.000 0.879 101 E CA -0.128 55.701 56.400 -0.951 0.000 0.762 101 E CB 2.434 31.879 29.700 -0.426 0.000 1.166 101 E HN 0.465 nan 8.360 nan 0.000 0.415 102 S N 3.516 118.426 115.700 -1.317 0.000 2.356 102 S HA -0.196 4.272 4.470 -0.003 0.000 0.223 102 S C 1.906 176.335 174.600 -0.285 0.000 1.032 102 S CA 1.842 59.620 58.200 -0.704 0.000 1.005 102 S CB -0.227 62.822 63.200 -0.252 0.000 0.867 102 S HN 0.645 nan 8.310 nan 0.000 0.449 103 A N 0.802 123.481 122.820 -0.235 0.000 1.927 103 A HA -0.143 4.175 4.320 -0.003 0.000 0.220 103 A C 2.398 179.923 177.584 -0.097 0.000 1.185 103 A CA 2.762 54.727 52.037 -0.119 0.000 0.639 103 A CB -0.884 18.056 19.000 -0.100 0.000 0.820 103 A HN 0.905 nan 8.150 nan 0.000 0.451 104 S N -4.158 111.457 115.700 -0.141 0.000 2.554 104 S HA 0.433 4.901 4.470 -0.003 0.000 0.227 104 S C 1.479 176.042 174.600 -0.062 0.000 1.050 104 S CA 1.104 59.252 58.200 -0.085 0.000 0.927 104 S CB 0.210 63.360 63.200 -0.084 0.000 0.859 104 S HN 2.024 nan 8.310 nan 0.000 0.494 105 G N 1.615 110.344 108.800 -0.118 0.000 2.179 105 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.260 105 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.260 105 G C 0.023 174.949 174.900 0.045 0.000 0.977 105 G CA 0.239 45.343 45.100 0.007 0.000 0.641 105 G HN 0.600 nan 8.290 nan 0.000 0.533 106 I N 1.430 121.975 120.570 -0.043 0.000 2.533 106 I HA 0.363 4.531 4.170 -0.003 0.000 0.284 106 I C 1.052 177.210 176.117 0.069 0.000 1.109 106 I CA -0.276 61.033 61.300 0.016 0.000 1.412 106 I CB 1.103 39.089 38.000 -0.023 0.000 1.396 106 I HN 0.194 nan 8.210 nan 0.000 0.543 107 V N 3.583 123.606 119.914 0.182 0.000 2.581 107 V HA 0.593 4.711 4.120 -0.003 0.000 0.303 107 V C -0.449 175.727 176.094 0.136 0.000 1.041 107 V CA -0.574 61.858 62.300 0.219 0.000 0.907 107 V CB 1.805 33.889 31.823 0.436 0.000 0.994 107 V HN 0.732 nan 8.190 nan 0.000 0.442 108 E N 3.229 123.439 120.200 0.017 0.000 2.212 108 E HA 0.579 4.927 4.350 -0.003 0.000 0.268 108 E C -1.881 174.612 176.600 -0.178 0.000 0.902 108 E CA -0.460 55.921 56.400 -0.031 0.000 0.779 108 E CB 2.888 32.656 29.700 0.113 0.000 1.172 108 E HN 0.741 nan 8.360 nan 0.000 0.409 109 F N 2.400 121.998 119.950 -0.587 0.000 2.539 109 F HA 0.386 4.911 4.527 -0.002 0.000 0.328 109 F C -1.646 173.781 175.800 -0.621 0.000 1.148 109 F CA -0.620 56.911 58.000 -0.780 0.000 0.940 109 F CB 0.895 38.880 39.000 -1.691 0.000 1.194 109 F HN 0.422 nan 8.300 nan 0.000 0.438 110 W N 6.204 127.100 121.300 -0.673 0.000 2.475 110 W HA 0.671 5.330 4.660 -0.002 0.000 0.317 110 W C -1.334 174.885 176.519 -0.500 0.000 1.046 110 W CA -1.030 56.031 57.345 -0.473 0.000 1.215 110 W CB 1.680 30.884 29.460 -0.427 0.000 1.335 110 W HN 0.146 nan 8.180 nan 0.000 0.471 111 V N 4.575 124.398 119.914 -0.151 0.000 2.378 111 V HA 0.187 4.305 4.120 -0.003 0.000 0.288 111 V C -0.189 175.799 176.094 -0.177 0.000 1.016 111 V CA -0.916 61.292 62.300 -0.155 0.000 0.840 111 V CB 1.246 33.049 31.823 -0.033 0.000 0.994 111 V HN 0.662 nan 8.190 nan 0.000 0.431 112 D N 4.520 124.777 120.400 -0.238 0.000 2.723 112 D HA -0.191 4.448 4.640 -0.003 0.000 0.236 112 D C 1.315 177.017 176.300 -0.997 0.000 1.138 112 D CA 1.673 55.408 54.000 -0.442 0.000 0.676 112 D CB -1.035 39.675 40.800 -0.151 0.000 1.069 112 D HN 1.378 nan 8.370 nan 0.000 0.430 113 G N -1.038 107.212 108.800 -0.916 0.000 2.179 113 G HA2 -0.332 3.627 3.960 -0.003 0.000 0.260 113 G HA3 -0.332 3.627 3.960 -0.003 0.000 0.260 113 G C 0.189 175.048 174.900 -0.069 0.000 0.977 113 G CA 0.616 45.295 45.100 -0.701 0.000 0.641 113 G HN 0.341 nan 8.290 nan 0.000 0.533 114 K N 1.071 121.421 120.400 -0.083 0.000 2.244 114 K HA 0.521 4.839 4.320 -0.003 0.000 0.260 114 K C -2.800 173.611 176.600 -0.314 0.000 0.951 114 K CA -2.085 54.139 56.287 -0.104 0.000 0.826 114 K CB 2.600 35.025 32.500 -0.126 0.000 1.108 114 K HN 0.098 nan 8.250 nan 0.000 0.433 115 P HA 0.232 nan 4.420 nan 0.000 0.280 115 P C -0.227 176.681 177.300 -0.652 0.000 1.244 115 P CA -0.483 61.807 63.100 -1.349 0.000 0.784 115 P CB 0.714 31.374 31.700 -1.732 0.000 0.913 116 R N 1.533 121.704 120.500 -0.548 0.000 2.583 116 R HA 0.321 4.659 4.340 -0.003 0.000 0.268 116 R C 0.302 176.477 176.300 -0.209 0.000 1.101 116 R CA -1.099 54.847 56.100 -0.256 0.000 1.180 116 R CB 0.204 30.396 30.300 -0.179 0.000 1.128 116 R HN 0.299 nan 8.270 nan 0.000 0.568 117 V N 1.711 121.598 119.914 -0.045 0.000 3.178 117 V HA -0.027 4.091 4.120 -0.003 0.000 0.306 117 V C 0.624 176.747 176.094 0.048 0.000 1.107 117 V CA 0.317 62.602 62.300 -0.024 0.000 1.195 117 V CB 0.409 32.234 31.823 0.002 0.000 0.993 117 V HN 0.556 nan 8.190 nan 0.000 0.493 118 R N 3.960 124.468 120.500 0.012 0.000 2.490 118 R HA 0.504 4.842 4.340 -0.003 0.000 0.278 118 R C -0.514 175.833 176.300 0.078 0.000 1.069 118 R CA -0.344 55.787 56.100 0.051 0.000 1.080 118 R CB 0.871 31.177 30.300 0.011 0.000 1.030 118 R HN 0.683 nan 8.270 nan 0.000 0.491 119 K N 0.079 120.552 120.400 0.122 0.000 2.399 119 K HA 0.381 4.699 4.320 -0.003 0.000 0.260 119 K C -0.980 175.678 176.600 0.095 0.000 1.049 119 K CA -0.805 55.525 56.287 0.071 0.000 0.890 119 K CB 2.159 34.657 32.500 -0.003 0.000 1.430 119 K HN 0.334 nan 8.250 nan 0.000 0.459 120 S N 0.740 116.481 115.700 0.069 0.000 2.482 120 S HA 0.715 5.183 4.470 -0.003 0.000 0.303 120 S C -1.752 172.924 174.600 0.127 0.000 1.091 120 S CA -0.661 57.596 58.200 0.094 0.000 1.057 120 S CB 0.521 63.753 63.200 0.053 0.000 1.031 120 S HN 0.402 nan 8.310 nan 0.000 0.485 121 L N 4.580 125.928 121.223 0.208 0.000 2.614 121 L HA 0.510 4.849 4.340 -0.003 0.000 0.264 121 L C -0.803 176.265 176.870 0.330 0.000 0.940 121 L CA -0.052 54.917 54.840 0.216 0.000 0.903 121 L CB 1.398 43.602 42.059 0.243 0.000 1.306 121 L HN 0.740 nan 8.230 nan 0.000 0.410 122 K N 2.789 123.305 120.400 0.192 0.000 3.257 122 K HA -0.222 4.097 4.320 -0.003 0.000 0.270 122 K C -0.054 176.812 176.600 0.443 0.000 0.984 122 K CA 0.740 57.170 56.287 0.239 0.000 0.739 122 K CB -0.792 31.729 32.500 0.036 0.000 1.351 122 K HN 0.739 nan 8.250 nan 0.000 0.463 123 K N 0.245 120.809 120.400 0.274 0.000 2.451 123 K HA 0.107 4.425 4.320 -0.003 0.000 0.280 123 K C 1.288 178.022 176.600 0.222 0.000 1.020 123 K CA 1.346 57.752 56.287 0.198 0.000 1.008 123 K CB 0.118 32.681 32.500 0.104 0.000 0.917 123 K HN 0.523 nan 8.250 nan 0.000 0.478 124 G N 2.814 111.735 108.800 0.200 0.000 2.205 124 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.261 124 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.261 124 G C -0.078 174.990 174.900 0.279 0.000 0.980 124 G CA 0.498 45.709 45.100 0.185 0.000 0.632 124 G HN 0.724 nan 8.290 nan 0.000 0.533 125 Y N 1.627 122.108 120.300 0.301 0.000 2.335 125 Y HA 0.504 5.053 4.550 -0.003 0.000 0.348 125 Y C 0.594 176.726 175.900 0.386 0.000 1.280 125 Y CA 1.166 59.447 58.100 0.301 0.000 1.504 125 Y CB 1.010 39.637 38.460 0.279 0.000 1.366 125 Y HN 0.092 nan 8.280 nan 0.000 0.621 126 T N 3.794 118.117 114.554 -0.385 0.000 2.879 126 T HA 0.366 4.714 4.350 -0.003 0.000 0.290 126 T C -1.288 173.279 174.700 -0.223 0.000 0.993 126 T CA -0.639 61.415 62.100 -0.076 0.000 0.975 126 T CB 0.986 69.812 68.868 -0.068 0.000 0.981 126 T HN 0.446 nan 8.240 nan 0.000 0.439 127 V N 3.288 123.311 119.914 0.182 0.000 2.488 127 V HA 0.511 4.629 4.120 -0.003 0.000 0.277 127 V C 1.234 177.426 176.094 0.163 0.000 1.046 127 V CA -0.374 62.036 62.300 0.182 0.000 0.986 127 V CB 1.211 33.112 31.823 0.130 0.000 0.989 127 V HN 1.027 nan 8.190 nan 0.000 0.475 128 G N 3.204 112.109 108.800 0.176 0.000 2.544 128 G HA2 0.405 4.364 3.960 -0.003 0.000 0.242 128 G HA3 0.405 4.364 3.960 -0.003 0.000 0.242 128 G C 0.789 175.834 174.900 0.242 0.000 1.247 128 G CA 0.224 45.426 45.100 0.170 0.000 0.840 128 G HN 1.031 nan 8.290 nan 0.000 0.578 129 A N 0.583 123.509 122.820 0.177 0.000 2.169 129 A HA 0.262 4.580 4.320 -0.003 0.000 0.210 129 A C 1.180 178.846 177.584 0.136 0.000 1.168 129 A CA 0.204 52.351 52.037 0.183 0.000 0.813 129 A CB 0.066 19.153 19.000 0.145 0.000 0.861 129 A HN 0.609 nan 8.150 nan 0.000 0.481 130 E N 1.252 121.518 120.200 0.109 0.000 1.893 130 E HA 0.479 4.827 4.350 -0.003 0.000 0.269 130 E C -0.609 176.095 176.600 0.174 0.000 1.129 130 E CA -0.291 56.170 56.400 0.102 0.000 0.904 130 E CB 0.102 29.820 29.700 0.030 0.000 1.077 130 E HN 0.417 nan 8.360 nan 0.000 0.407 131 A N 3.000 125.871 122.820 0.085 0.000 2.374 131 A HA 0.455 4.773 4.320 -0.003 0.000 0.317 131 A C -0.646 176.778 177.584 -0.267 0.000 1.094 131 A CA -0.684 51.260 52.037 -0.156 0.000 0.765 131 A CB 2.076 20.589 19.000 -0.813 0.000 1.268 131 A HN 0.385 nan 8.150 nan 0.000 0.438 132 S N 1.715 117.086 115.700 -0.548 0.000 2.448 132 S HA 0.597 5.065 4.470 -0.003 0.000 0.320 132 S C -0.655 173.643 174.600 -0.503 0.000 1.071 132 S CA -0.455 57.360 58.200 -0.643 0.000 1.113 132 S CB -0.455 62.110 63.200 -1.058 0.000 0.972 132 S HN 0.454 nan 8.310 nan 0.000 0.465 133 I N 6.200 126.546 120.570 -0.373 0.000 2.339 133 I HA 0.483 4.651 4.170 -0.003 0.000 0.290 133 I C -0.426 175.551 176.117 -0.234 0.000 0.994 133 I CA -0.469 60.620 61.300 -0.350 0.000 1.191 133 I CB 1.251 39.115 38.000 -0.227 0.000 1.343 133 I HN 0.492 nan 8.210 nan 0.000 0.458 134 I N 6.795 127.196 120.570 -0.281 0.000 2.533 134 I HA 0.327 4.495 4.170 -0.003 0.000 0.290 134 I C -1.028 174.997 176.117 -0.154 0.000 1.056 134 I CA -0.832 60.372 61.300 -0.160 0.000 1.057 134 I CB 2.280 40.170 38.000 -0.183 0.000 1.240 134 I HN 0.263 nan 8.210 nan 0.000 0.423 135 L N 4.842 126.047 121.223 -0.031 0.000 2.309 135 L HA 0.657 4.995 4.340 -0.003 0.000 0.282 135 L C 0.964 177.734 176.870 -0.166 0.000 1.036 135 L CA 0.271 55.114 54.840 0.005 0.000 0.806 135 L CB 1.005 43.195 42.059 0.220 0.000 1.220 135 L HN 0.894 nan 8.230 nan 0.000 0.429 136 G N 1.402 109.946 108.800 -0.427 0.000 2.258 136 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.233 136 G HA3 -0.161 3.798 3.960 -0.003 0.000 0.233 136 G C 0.294 174.884 174.900 -0.516 0.000 1.006 136 G CA -0.327 44.235 45.100 -0.896 0.000 0.620 136 G HN 0.464 nan 8.290 nan 0.000 0.511 137 Q N -0.147 119.402 119.800 -0.418 0.000 2.456 137 Q HA 0.575 4.914 4.340 -0.003 0.000 0.283 137 Q C -1.242 174.639 176.000 -0.199 0.000 1.084 137 Q CA -0.768 54.781 55.803 -0.423 0.000 0.801 137 Q CB 1.922 29.999 28.738 -1.102 0.000 1.434 137 Q HN 0.269 nan 8.270 nan 0.000 0.419 138 E N 1.771 121.969 120.200 -0.003 0.000 2.134 138 E HA 0.179 4.527 4.350 -0.003 0.000 0.278 138 E C -0.981 175.728 176.600 0.182 0.000 0.959 138 E CA -0.343 56.120 56.400 0.106 0.000 0.783 138 E CB 0.928 30.744 29.700 0.194 0.000 1.095 138 E HN 0.425 nan 8.360 nan 0.000 0.399 139 Q N 2.900 122.773 119.800 0.121 0.000 2.296 139 Q HA 0.086 4.424 4.340 -0.003 0.000 0.262 139 Q C -0.205 175.799 176.000 0.006 0.000 0.981 139 Q CA 0.004 55.860 55.803 0.089 0.000 0.905 139 Q CB 0.880 29.616 28.738 -0.003 0.000 1.186 139 Q HN 0.362 nan 8.270 nan 0.000 0.399 140 D N 0.195 120.572 120.400 -0.039 0.000 2.407 140 D HA 0.050 4.688 4.640 -0.003 0.000 0.208 140 D C -0.057 176.207 176.300 -0.061 0.000 1.083 140 D CA 0.435 54.404 54.000 -0.051 0.000 0.844 140 D CB 0.686 41.456 40.800 -0.052 0.000 0.967 140 D HN 0.476 nan 8.370 nan 0.000 0.506 141 S N -0.914 114.733 115.700 -0.088 0.000 2.638 141 S HA 0.400 4.868 4.470 -0.003 0.000 0.274 141 S C -0.659 173.925 174.600 -0.026 0.000 1.157 141 S CA -0.922 57.249 58.200 -0.048 0.000 0.826 141 S CB 1.141 64.294 63.200 -0.077 0.000 1.139 141 S HN -0.058 nan 8.310 nan 0.000 0.474 142 F N 2.311 122.201 119.950 -0.099 0.000 2.531 142 F HA 0.445 4.970 4.527 -0.003 0.000 0.340 142 F C 1.480 177.216 175.800 -0.106 0.000 1.247 142 F CA 1.325 59.270 58.000 -0.091 0.000 1.027 142 F CB -0.789 38.169 39.000 -0.071 0.000 1.241 142 F HN 1.259 nan 8.300 nan 0.000 0.622 143 G N 2.766 111.311 108.800 -0.425 0.000 2.141 143 G HA2 0.047 4.005 3.960 -0.003 0.000 0.231 143 G HA3 0.047 4.005 3.960 -0.003 0.000 0.231 143 G C 0.222 174.917 174.900 -0.341 0.000 0.984 143 G CA -0.267 44.615 45.100 -0.364 0.000 0.660 143 G HN 1.505 nan 8.290 nan 0.000 0.525 144 G N -0.941 107.558 108.800 -0.502 0.000 2.450 144 G HA2 0.564 4.522 3.960 -0.003 0.000 0.273 144 G HA3 0.564 4.522 3.960 -0.003 0.000 0.273 144 G C -0.129 174.186 174.900 -0.975 0.000 1.221 144 G CA 0.438 44.872 45.100 -1.109 0.000 0.900 144 G HN 1.266 nan 8.290 nan 0.000 0.483 145 N N -0.533 117.673 118.700 -0.824 0.000 2.708 145 N HA -0.149 4.589 4.740 -0.003 0.000 0.255 145 N C -0.594 174.732 175.510 -0.306 0.000 1.046 145 N CA 0.399 53.188 53.050 -0.436 0.000 0.715 145 N CB -0.948 37.399 38.487 -0.233 0.000 0.895 145 N HN 0.378 nan 8.380 nan 0.000 0.545 146 F N 0.943 120.846 119.950 -0.077 0.000 2.382 146 F HA 0.347 4.872 4.527 -0.003 0.000 0.331 146 F C 1.278 177.064 175.800 -0.022 0.000 1.121 146 F CA -0.638 57.323 58.000 -0.066 0.000 1.183 146 F CB 0.619 39.569 39.000 -0.083 0.000 1.207 146 F HN 0.016 nan 8.300 nan 0.000 0.555 147 E N 0.262 120.581 120.200 0.198 0.000 2.171 147 E HA 0.339 4.687 4.350 -0.003 0.000 0.271 147 E C 0.712 177.387 176.600 0.124 0.000 0.916 147 E CA -0.461 56.016 56.400 0.128 0.000 0.774 147 E CB 1.809 31.569 29.700 0.101 0.000 1.128 147 E HN 0.853 nan 8.360 nan 0.000 0.403 148 G N 1.429 110.291 108.800 0.103 0.000 2.484 148 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.218 148 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.218 148 G C 1.342 176.291 174.900 0.082 0.000 1.130 148 G CA 0.670 45.821 45.100 0.085 0.000 0.784 148 G HN 0.508 nan 8.290 nan 0.000 0.543 149 S N -0.749 115.007 115.700 0.093 0.000 2.660 149 S HA 0.124 4.593 4.470 -0.003 0.000 0.223 149 S C 1.448 176.134 174.600 0.142 0.000 0.963 149 S CA 0.365 58.628 58.200 0.104 0.000 0.932 149 S CB 0.154 63.412 63.200 0.097 0.000 0.775 149 S HN 0.501 nan 8.310 nan 0.000 0.531 150 Q N 1.216 121.105 119.800 0.148 0.000 2.127 150 Q HA 0.210 4.548 4.340 -0.003 0.000 0.222 150 Q C -0.168 175.906 176.000 0.123 0.000 0.794 150 Q CA -0.181 55.744 55.803 0.203 0.000 1.010 150 Q CB 1.190 30.114 28.738 0.309 0.000 1.170 150 Q HN 0.669 nan 8.270 nan 0.000 0.479 151 S N 0.262 115.995 115.700 0.056 0.000 2.593 151 S HA 0.373 4.841 4.470 -0.003 0.000 0.269 151 S C -0.167 174.393 174.600 -0.067 0.000 1.334 151 S CA -0.730 57.447 58.200 -0.039 0.000 1.015 151 S CB 1.197 64.370 63.200 -0.045 0.000 0.912 151 S HN 0.255 nan 8.310 nan 0.000 0.541 152 L N 2.549 123.655 121.223 -0.194 0.000 2.276 152 L HA 0.571 4.909 4.340 -0.003 0.000 0.286 152 L C -1.055 175.709 176.870 -0.177 0.000 1.061 152 L CA -0.281 54.422 54.840 -0.228 0.000 0.807 152 L CB 1.039 42.928 42.059 -0.282 0.000 1.177 152 L HN 0.615 nan 8.230 nan 0.000 0.429 153 V N 6.381 126.220 119.914 -0.124 0.000 2.334 153 V HA 0.950 5.068 4.120 -0.003 0.000 0.281 153 V C 0.556 176.647 176.094 -0.005 0.000 1.016 153 V CA 0.387 62.682 62.300 -0.008 0.000 0.832 153 V CB 0.120 31.929 31.823 -0.024 0.000 0.999 153 V HN 1.106 nan 8.190 nan 0.000 0.439 154 G N 4.851 113.729 108.800 0.132 0.000 2.288 154 G HA2 0.113 4.072 3.960 -0.003 0.000 0.227 154 G HA3 0.113 4.072 3.960 -0.003 0.000 0.227 154 G C -1.918 173.173 174.900 0.318 0.000 1.339 154 G CA -0.663 44.512 45.100 0.125 0.000 1.057 154 G HN 0.548 nan 8.290 nan 0.000 0.470 155 D N -0.250 120.376 120.400 0.377 0.000 2.340 155 D HA 0.780 5.419 4.640 -0.003 0.000 0.240 155 D C -0.342 176.368 176.300 0.684 0.000 1.001 155 D CA -0.093 54.214 54.000 0.512 0.000 0.888 155 D CB 2.469 43.533 40.800 0.440 0.000 1.310 155 D HN 0.716 nan 8.370 nan 0.000 0.474 156 I N -0.105 120.896 120.570 0.719 0.000 2.692 156 I HA 0.735 4.904 4.170 -0.003 0.000 0.293 156 I C -0.915 175.545 176.117 0.573 0.000 1.200 156 I CA -0.161 61.530 61.300 0.652 0.000 1.036 156 I CB 1.571 39.892 38.000 0.536 0.000 1.258 156 I HN 0.515 nan 8.210 nan 0.000 0.421 157 G N 3.481 112.488 108.800 0.346 0.000 2.634 157 G HA2 0.227 4.185 3.960 -0.003 0.000 0.309 157 G HA3 0.227 4.185 3.960 -0.003 0.000 0.309 157 G C -0.836 173.629 174.900 -0.725 0.000 1.299 157 G CA -0.604 44.383 45.100 -0.189 0.000 0.798 157 G HN 0.662 nan 8.290 nan 0.000 0.490 158 N N -1.239 116.459 118.700 -1.671 0.000 2.721 158 N HA -0.154 4.584 4.740 -0.003 0.000 0.249 158 N C 0.285 175.413 175.510 -0.637 0.000 1.072 158 N CA 0.983 53.382 53.050 -1.086 0.000 0.710 158 N CB -1.105 37.296 38.487 -0.143 0.000 0.993 158 N HN 0.576 nan 8.380 nan 0.000 0.547 159 V N 0.990 120.423 119.914 -0.801 0.000 2.470 159 V HA 0.229 4.347 4.120 -0.003 0.000 0.276 159 V C 0.687 176.868 176.094 0.145 0.000 1.040 159 V CA -0.185 62.057 62.300 -0.097 0.000 1.008 159 V CB 1.040 32.986 31.823 0.204 0.000 0.990 159 V HN 0.211 nan 8.190 nan 0.000 0.477 160 N N 4.983 123.703 118.700 0.034 0.000 2.242 160 N HA 0.647 5.386 4.740 -0.003 0.000 0.292 160 N C -1.081 174.307 175.510 -0.203 0.000 1.125 160 N CA -0.667 52.328 53.050 -0.091 0.000 0.783 160 N CB 2.936 41.318 38.487 -0.177 0.000 1.558 160 N HN 0.615 nan 8.380 nan 0.000 0.472 161 M N 1.218 120.610 119.600 -0.347 0.000 2.386 161 M HA 0.473 4.951 4.480 -0.003 0.000 0.293 161 M C -1.864 174.301 176.300 -0.224 0.000 1.120 161 M CA -0.561 54.681 55.300 -0.096 0.000 0.909 161 M CB 2.412 35.060 32.600 0.080 0.000 1.661 161 M HN 0.490 nan 8.290 nan 0.000 0.452 162 W N 2.303 123.585 121.300 -0.031 0.000 2.719 162 W HA 0.287 4.945 4.660 -0.003 0.000 0.352 162 W C 0.021 176.546 176.519 0.010 0.000 1.085 162 W CA -0.549 56.735 57.345 -0.102 0.000 1.187 162 W CB 1.548 30.673 29.460 -0.559 0.000 1.417 162 W HN 0.713 nan 8.180 nan 0.000 0.557 163 D N -0.037 120.587 120.400 0.373 0.000 2.336 163 D HA 0.067 4.706 4.640 -0.003 0.000 0.228 163 D C -0.231 176.341 176.300 0.452 0.000 1.120 163 D CA 0.119 54.359 54.000 0.400 0.000 0.839 163 D CB -0.558 40.458 40.800 0.360 0.000 0.932 163 D HN 0.132 nan 8.370 nan 0.000 0.509 164 F N -2.314 117.789 119.950 0.256 0.000 2.692 164 F HA 0.655 5.181 4.527 -0.003 0.000 0.320 164 F C -0.966 174.856 175.800 0.036 0.000 1.123 164 F CA -1.885 56.187 58.000 0.120 0.000 0.961 164 F CB 0.813 39.861 39.000 0.079 0.000 1.383 164 F HN -0.313 nan 8.300 nan 0.000 0.483 165 V N 3.202 123.178 119.914 0.103 0.000 2.432 165 V HA 0.219 4.337 4.120 -0.003 0.000 0.271 165 V C -0.063 175.950 176.094 -0.135 0.000 1.046 165 V CA -0.440 61.798 62.300 -0.103 0.000 0.945 165 V CB 0.703 32.484 31.823 -0.071 0.000 0.992 165 V HN 0.533 nan 8.190 nan 0.000 0.471 166 L N 5.445 126.414 121.223 -0.423 0.000 2.455 166 L HA 0.204 4.543 4.340 -0.003 0.000 0.272 166 L C 0.964 177.653 176.870 -0.301 0.000 1.174 166 L CA 0.823 55.378 54.840 -0.474 0.000 0.869 166 L CB 1.124 42.688 42.059 -0.824 0.000 1.130 166 L HN 0.915 nan 8.230 nan 0.000 0.474 167 S N 4.221 119.799 115.700 -0.203 0.000 2.593 167 S HA 0.325 4.793 4.470 -0.003 0.000 0.269 167 S C -1.785 172.671 174.600 -0.241 0.000 1.334 167 S CA -0.947 57.166 58.200 -0.145 0.000 1.015 167 S CB 0.644 63.795 63.200 -0.081 0.000 0.912 167 S HN 0.524 nan 8.310 nan 0.000 0.541 168 P HA -0.095 nan 4.420 nan 0.000 0.216 168 P C 0.777 177.933 177.300 -0.239 0.000 1.150 168 P CA 1.235 64.228 63.100 -0.177 0.000 0.837 168 P CB -0.018 31.772 31.700 0.149 0.000 0.786 169 D N -0.504 119.812 120.400 -0.139 0.000 2.144 169 D HA -0.137 4.501 4.640 -0.003 0.000 0.200 169 D C 1.820 178.020 176.300 -0.166 0.000 0.978 169 D CA 1.067 54.998 54.000 -0.114 0.000 0.833 169 D CB -0.265 40.499 40.800 -0.060 0.000 0.961 169 D HN 0.351 nan 8.370 nan 0.000 0.470 170 E N 0.546 120.617 120.200 -0.215 0.000 2.072 170 E HA -0.081 4.267 4.350 -0.003 0.000 0.191 170 E C 2.380 178.745 176.600 -0.392 0.000 0.985 170 E CA 0.375 56.622 56.400 -0.255 0.000 0.801 170 E CB 0.033 29.568 29.700 -0.275 0.000 0.750 170 E HN 0.263 nan 8.360 nan 0.000 0.452 171 I N 1.714 121.946 120.570 -0.563 0.000 2.286 171 I HA -0.282 3.886 4.170 -0.003 0.000 0.248 171 I C 2.503 178.333 176.117 -0.478 0.000 1.115 171 I CA 0.774 61.644 61.300 -0.717 0.000 1.392 171 I CB -0.316 36.916 38.000 -1.279 0.000 1.065 171 I HN 0.205 nan 8.210 nan 0.000 0.418 172 N N 0.580 119.058 118.700 -0.371 0.000 2.084 172 N HA -0.211 4.528 4.740 -0.003 0.000 0.190 172 N C 1.968 177.429 175.510 -0.080 0.000 1.030 172 N CA 2.289 55.244 53.050 -0.158 0.000 0.849 172 N CB 0.012 38.449 38.487 -0.084 0.000 1.012 172 N HN 0.422 nan 8.380 nan 0.000 0.423 173 T N -0.744 113.750 114.554 -0.100 0.000 2.867 173 T HA -0.022 4.326 4.350 -0.003 0.000 0.268 173 T C 2.200 176.885 174.700 -0.024 0.000 1.057 173 T CA 0.675 62.754 62.100 -0.034 0.000 1.136 173 T CB -0.433 68.437 68.868 0.004 0.000 0.874 173 T HN 0.186 nan 8.240 nan 0.000 0.466 174 I N -0.270 120.216 120.570 -0.139 0.000 2.226 174 I HA -0.079 4.090 4.170 -0.003 0.000 0.245 174 I C 2.445 178.472 176.117 -0.150 0.000 1.100 174 I CA 1.654 62.825 61.300 -0.215 0.000 1.374 174 I CB -0.452 37.265 38.000 -0.472 0.000 1.057 174 I HN 0.228 nan 8.210 nan 0.000 0.413 175 Y N 1.024 121.132 120.300 -0.319 0.000 2.200 175 Y HA -0.182 4.367 4.550 -0.003 0.000 0.290 175 Y C 2.159 177.918 175.900 -0.235 0.000 1.137 175 Y CA 1.424 59.266 58.100 -0.430 0.000 1.163 175 Y CB -0.026 38.230 38.460 -0.340 0.000 0.988 175 Y HN -0.011 nan 8.280 nan 0.000 0.518 176 L N -0.381 120.719 121.223 -0.205 0.000 2.478 176 L HA 0.165 4.503 4.340 -0.003 0.000 0.223 176 L C 1.924 178.712 176.870 -0.136 0.000 1.140 176 L CA 1.592 56.303 54.840 -0.214 0.000 0.842 176 L CB -1.165 40.855 42.059 -0.066 0.000 0.953 176 L HN 0.595 nan 8.230 nan 0.000 0.452 177 G N -1.609 107.154 108.800 -0.063 0.000 2.201 177 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.212 177 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.212 177 G C 0.854 175.814 174.900 0.099 0.000 0.994 177 G CA -0.003 45.113 45.100 0.027 0.000 0.644 177 G HN 0.605 nan 8.290 nan 0.000 0.508 178 G N 0.603 109.463 108.800 0.100 0.000 2.785 178 G HA2 0.433 4.391 3.960 -0.003 0.000 0.256 178 G HA3 0.433 4.391 3.960 -0.003 0.000 0.256 178 G C -1.638 173.386 174.900 0.208 0.000 1.248 178 G CA 0.239 45.412 45.100 0.122 0.000 0.914 178 G HN 0.371 nan 8.290 nan 0.000 0.580 179 P HA 0.542 nan 4.420 nan 0.000 0.282 179 P C -0.794 176.649 177.300 0.239 0.000 1.249 179 P CA -0.277 62.867 63.100 0.072 0.000 0.806 179 P CB 0.893 32.618 31.700 0.041 0.000 0.984 180 F N -2.131 117.897 119.950 0.131 0.000 2.719 180 F HA 0.651 5.176 4.527 -0.003 0.000 0.309 180 F C -1.408 174.513 175.800 0.202 0.000 1.138 180 F CA -1.082 57.037 58.000 0.199 0.000 0.943 180 F CB 0.864 40.034 39.000 0.283 0.000 1.304 180 F HN 0.261 nan 8.300 nan 0.000 0.445 181 S N 0.904 116.881 115.700 0.462 0.000 2.774 181 S HA 0.732 5.200 4.470 -0.003 0.000 0.297 181 S C -3.242 171.552 174.600 0.323 0.000 1.143 181 S CA -1.304 57.066 58.200 0.282 0.000 1.090 181 S CB 1.177 64.476 63.200 0.165 0.000 1.019 181 S HN 0.527 nan 8.310 nan 0.000 0.482 182 P HA 0.350 nan 4.420 nan 0.000 0.275 182 P C -0.067 177.077 177.300 -0.260 0.000 1.228 182 P CA -0.590 62.069 63.100 -0.736 0.000 0.786 182 P CB 0.499 31.594 31.700 -1.009 0.000 0.927 183 N N 0.616 119.216 118.700 -0.166 0.000 2.200 183 N HA 0.062 4.800 4.740 -0.003 0.000 0.224 183 N C 0.204 175.749 175.510 0.059 0.000 1.179 183 N CA -0.088 52.994 53.050 0.053 0.000 0.877 183 N CB -0.257 38.360 38.487 0.216 0.000 1.072 183 N HN 0.133 nan 8.380 nan 0.000 0.519 184 V N -0.672 119.236 119.914 -0.010 0.000 3.264 184 V HA 0.360 4.478 4.120 -0.003 0.000 0.217 184 V C -0.286 175.844 176.094 0.059 0.000 1.236 184 V CA 0.256 62.596 62.300 0.068 0.000 1.287 184 V CB 0.046 31.945 31.823 0.126 0.000 1.241 184 V HN 0.039 nan 8.190 nan 0.000 0.518 185 L N 2.158 123.392 121.223 0.018 0.000 2.313 185 L HA 0.574 4.913 4.340 -0.003 0.000 0.283 185 L C -0.577 176.301 176.870 0.013 0.000 1.013 185 L CA -0.025 54.862 54.840 0.078 0.000 0.816 185 L CB 1.161 43.330 42.059 0.182 0.000 1.236 185 L HN 0.204 nan 8.230 nan 0.000 0.419 186 N N 1.945 120.694 118.700 0.081 0.000 2.483 186 N HA 0.087 4.825 4.740 -0.003 0.000 0.267 186 N C 0.484 176.119 175.510 0.209 0.000 0.998 186 N CA -0.487 52.620 53.050 0.096 0.000 0.918 186 N CB 1.080 39.590 38.487 0.038 0.000 1.215 186 N HN 0.686 nan 8.380 nan 0.000 0.500 187 W N 3.716 125.050 121.300 0.058 0.000 2.364 187 W HA -0.104 4.554 4.660 -0.003 0.000 0.281 187 W C 0.723 177.269 176.519 0.044 0.000 1.219 187 W CA 0.719 58.109 57.345 0.075 0.000 1.220 187 W CB 0.438 29.967 29.460 0.115 0.000 1.127 187 W HN 0.562 nan 8.180 nan 0.000 0.556 188 R N -0.368 120.199 120.500 0.111 0.000 2.297 188 R HA 0.095 4.433 4.340 -0.003 0.000 0.197 188 R C 0.433 176.713 176.300 -0.033 0.000 0.943 188 R CA 0.677 56.775 56.100 -0.002 0.000 1.038 188 R CB 0.149 30.449 30.300 0.001 0.000 0.957 188 R HN -0.039 nan 8.270 nan 0.000 0.484 189 A N 0.764 123.577 122.820 -0.012 0.000 3.409 189 A HA 0.242 4.560 4.320 -0.003 0.000 0.282 189 A C -1.304 176.295 177.584 0.025 0.000 1.064 189 A CA -0.603 51.433 52.037 -0.002 0.000 0.889 189 A CB 0.289 19.296 19.000 0.011 0.000 1.251 189 A HN 0.101 nan 8.150 nan 0.000 0.538 190 L N 0.953 122.182 121.223 0.011 0.000 2.275 190 L HA 0.507 4.845 4.340 -0.003 0.000 0.288 190 L C -0.170 176.809 176.870 0.182 0.000 1.046 190 L CA 0.139 55.030 54.840 0.086 0.000 0.805 190 L CB 0.933 42.967 42.059 -0.041 0.000 1.193 190 L HN 0.357 nan 8.230 nan 0.000 0.426 191 K N 6.409 126.908 120.400 0.166 0.000 2.281 191 K HA 0.446 4.765 4.320 -0.003 0.000 0.272 191 K C -1.451 175.262 176.600 0.189 0.000 1.048 191 K CA -0.429 55.924 56.287 0.111 0.000 0.898 191 K CB 0.954 33.486 32.500 0.054 0.000 1.128 191 K HN 0.585 nan 8.250 nan 0.000 0.460 192 Y N -0.723 119.594 120.300 0.028 0.000 2.644 192 Y HA 0.571 5.119 4.550 -0.003 0.000 0.338 192 Y C -1.126 174.767 175.900 -0.012 0.000 1.119 192 Y CA -1.361 56.757 58.100 0.029 0.000 1.060 192 Y CB 1.660 40.169 38.460 0.082 0.000 1.294 192 Y HN 0.461 nan 8.280 nan 0.000 0.472 193 E N 1.464 121.706 120.200 0.070 0.000 2.275 193 E HA 0.634 4.982 4.350 -0.003 0.000 0.270 193 E C -2.076 174.497 176.600 -0.046 0.000 0.882 193 E CA -0.903 55.459 56.400 -0.064 0.000 0.758 193 E CB 2.665 32.331 29.700 -0.056 0.000 1.195 193 E HN 0.677 nan 8.360 nan 0.000 0.419 194 V N 3.147 122.999 119.914 -0.104 0.000 2.630 194 V HA 0.423 4.541 4.120 -0.003 0.000 0.305 194 V C -0.508 175.398 176.094 -0.313 0.000 1.046 194 V CA -0.612 61.564 62.300 -0.208 0.000 0.934 194 V CB 1.712 33.454 31.823 -0.135 0.000 1.003 194 V HN 0.686 nan 8.190 nan 0.000 0.451 195 Q N 1.777 121.285 119.800 -0.487 0.000 2.285 195 Q HA 0.645 4.983 4.340 -0.003 0.000 0.269 195 Q C -0.048 175.744 176.000 -0.347 0.000 1.030 195 Q CA 0.775 56.293 55.803 -0.475 0.000 0.788 195 Q CB 1.778 30.013 28.738 -0.838 0.000 1.266 195 Q HN 1.270 nan 8.270 nan 0.000 0.438 196 G N 2.837 111.512 108.800 -0.208 0.000 2.512 196 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.240 196 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.240 196 G C -0.637 174.134 174.900 -0.216 0.000 1.246 196 G CA -0.089 44.926 45.100 -0.141 0.000 0.919 196 G HN 0.595 nan 8.290 nan 0.000 0.577 197 E N 0.181 120.279 120.200 -0.170 0.000 1.979 197 E HA 0.506 4.854 4.350 -0.003 0.000 0.285 197 E C -0.104 176.233 176.600 -0.438 0.000 1.188 197 E CA -0.017 56.220 56.400 -0.272 0.000 1.214 197 E CB 0.102 29.782 29.700 -0.033 0.000 1.210 197 E HN 0.691 nan 8.360 nan 0.000 0.477 198 V N 3.949 123.426 119.914 -0.729 0.000 2.588 198 V HA 0.516 4.634 4.120 -0.003 0.000 0.304 198 V C -0.604 174.981 176.094 -0.848 0.000 1.042 198 V CA -0.814 61.042 62.300 -0.740 0.000 0.877 198 V CB 1.096 32.553 31.823 -0.611 0.000 0.996 198 V HN 0.286 nan 8.190 nan 0.000 0.425 199 F N 0.744 120.604 119.950 -0.151 0.000 2.561 199 F HA 0.638 5.163 4.527 -0.003 0.000 0.321 199 F C 0.541 176.355 175.800 0.024 0.000 1.065 199 F CA -0.753 57.222 58.000 -0.041 0.000 0.934 199 F CB 2.180 41.153 39.000 -0.046 0.000 1.215 199 F HN 0.272 nan 8.300 nan 0.000 0.471 200 T N 3.425 118.113 114.554 0.224 0.000 2.770 200 T HA 0.445 4.793 4.350 -0.003 0.000 0.297 200 T C -0.330 174.397 174.700 0.045 0.000 0.997 200 T CA -0.769 61.387 62.100 0.093 0.000 0.949 200 T CB 0.437 69.336 68.868 0.052 0.000 0.941 200 T HN 0.233 nan 8.240 nan 0.000 0.457 201 K N 3.040 123.438 120.400 -0.004 0.000 2.444 201 K HA 0.558 4.876 4.320 -0.003 0.000 0.252 201 K C -2.918 173.627 176.600 -0.091 0.000 0.993 201 K CA -2.715 53.547 56.287 -0.042 0.000 0.847 201 K CB 1.335 33.808 32.500 -0.045 0.000 1.340 201 K HN 0.162 nan 8.250 nan 0.000 0.446 202 P HA -0.006 nan 4.420 nan 0.000 0.265 202 P C -0.489 176.665 177.300 -0.244 0.000 1.193 202 P CA -0.001 63.015 63.100 -0.141 0.000 0.765 202 P CB 0.299 31.928 31.700 -0.117 0.000 0.823 203 Q N 2.429 122.021 119.800 -0.347 0.000 2.392 203 Q HA 0.122 4.460 4.340 -0.003 0.000 0.262 203 Q C 0.092 175.658 176.000 -0.724 0.000 1.003 203 Q CA -0.156 55.199 55.803 -0.745 0.000 0.888 203 Q CB 0.399 28.557 28.738 -0.967 0.000 1.260 203 Q HN 0.403 nan 8.270 nan 0.000 0.435 204 L N 0.346 121.034 121.223 -0.892 0.000 2.446 204 L HA 0.133 4.471 4.340 -0.003 0.000 0.219 204 L C 0.197 176.895 176.870 -0.286 0.000 1.116 204 L CA -0.146 54.447 54.840 -0.412 0.000 0.844 204 L CB -0.183 41.798 42.059 -0.129 0.000 0.970 204 L HN 0.703 nan 8.230 nan 0.000 0.457 205 W N -0.589 120.616 121.300 -0.158 0.000 2.509 205 W HA 0.620 5.279 4.660 -0.003 0.000 0.351 205 W C -2.423 173.967 176.519 -0.215 0.000 1.107 205 W CA -2.990 54.208 57.345 -0.245 0.000 1.264 205 W CB -1.262 27.925 29.460 -0.455 0.000 1.312 205 W HN -0.346 nan 8.180 nan 0.000 0.608 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.106 63.100 0.010 0.000 0.800 206 P CB 0.000 31.692 31.700 -0.013 0.000 0.726