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 1onl_1_A DATA FIRST_RESID 2 DATA SEQUENCE DIPKDRFYTK THEWALPEGD TVLVGITDYA QDALGDVVYV ELPEVGRVVE DATA SEQUENCE KGEAVAVVES VKTASDIYAP VAGEIVEVNL ALEKTPELVN QDPYGEGWIF DATA SEQUENCE RLKPRDMGDL DELLDAGGYQ EVLESEA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.409 176.300 0.181 0.000 2.045 2 D CA 0.000 54.093 54.000 0.155 0.000 0.868 2 D CB 0.000 40.934 40.800 0.223 0.000 0.688 3 I N 4.759 125.342 120.570 0.022 0.000 2.714 3 I HA 0.258 4.428 4.170 -0.000 0.000 0.276 3 I C -2.098 173.921 176.117 -0.164 0.000 1.196 3 I CA -1.530 59.721 61.300 -0.081 0.000 1.068 3 I CB 1.603 39.534 38.000 -0.114 0.000 1.291 3 I HN 0.096 nan 8.210 nan 0.000 0.530 4 P HA 0.018 nan 4.420 nan 0.000 0.265 4 P C -0.335 176.900 177.300 -0.108 0.000 1.187 4 P CA -0.004 62.944 63.100 -0.253 0.000 0.766 4 P CB 0.968 32.400 31.700 -0.447 0.000 0.820 5 K N 1.427 121.769 120.400 -0.096 0.000 2.577 5 K HA 0.052 4.372 4.320 -0.000 0.000 0.210 5 K C 0.194 176.730 176.600 -0.107 0.000 1.048 5 K CA 0.093 56.344 56.287 -0.060 0.000 1.188 5 K CB 0.021 32.480 32.500 -0.067 0.000 0.910 5 K HN 0.467 nan 8.250 nan 0.000 0.483 6 D N 0.940 121.251 120.400 -0.148 0.000 2.424 6 D HA -0.014 4.626 4.640 -0.000 0.000 0.220 6 D C 0.290 176.462 176.300 -0.213 0.000 1.150 6 D CA -0.271 53.625 54.000 -0.174 0.000 0.831 6 D CB 0.233 40.933 40.800 -0.168 0.000 0.981 6 D HN 0.110 nan 8.370 nan 0.000 0.500 7 R N -1.420 118.933 120.500 -0.244 0.000 2.733 7 R HA 0.445 4.785 4.340 -0.000 0.000 0.272 7 R C -1.339 174.754 176.300 -0.345 0.000 1.029 7 R CA -0.810 55.118 56.100 -0.286 0.000 0.888 7 R CB 0.060 30.184 30.300 -0.292 0.000 1.251 7 R HN -0.147 nan 8.270 nan 0.000 0.464 8 F N 0.256 120.123 119.950 -0.138 0.000 2.378 8 F HA 0.486 5.013 4.527 -0.000 0.000 0.319 8 F C -0.017 175.633 175.800 -0.250 0.000 1.155 8 F CA 0.085 58.053 58.000 -0.054 0.000 1.157 8 F CB 0.724 39.721 39.000 -0.004 0.000 1.252 8 F HN 0.294 nan 8.300 nan 0.000 0.550 9 Y N -0.764 119.685 120.300 0.248 0.000 2.605 9 Y HA 0.509 5.059 4.550 -0.000 0.000 0.343 9 Y C 0.039 176.002 175.900 0.105 0.000 1.036 9 Y CA -0.877 57.284 58.100 0.101 0.000 1.065 9 Y CB 2.260 40.706 38.460 -0.022 0.000 1.288 9 Y HN 0.392 nan 8.280 nan 0.000 0.481 10 T N 0.313 114.993 114.554 0.211 0.000 2.893 10 T HA 0.276 4.626 4.350 -0.000 0.000 0.291 10 T C 0.533 175.330 174.700 0.162 0.000 1.028 10 T CA -0.760 61.435 62.100 0.158 0.000 0.995 10 T CB 1.197 70.132 68.868 0.113 0.000 1.051 10 T HN 0.635 nan 8.240 nan 0.000 0.470 11 K N 0.791 121.252 120.400 0.102 0.000 2.283 11 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 11 K C 1.447 178.002 176.600 -0.075 0.000 1.048 11 K CA 1.283 57.583 56.287 0.020 0.000 0.948 11 K CB -0.061 32.445 32.500 0.010 0.000 0.742 11 K HN 0.674 nan 8.250 nan 0.000 0.458 12 T N -1.637 112.952 114.554 0.059 0.000 3.366 12 T HA 0.061 4.411 4.350 -0.000 0.000 0.249 12 T C -0.577 174.338 174.700 0.358 0.000 1.028 12 T CA -0.466 61.762 62.100 0.214 0.000 0.938 12 T CB -0.684 68.344 68.868 0.267 0.000 1.046 12 T HN 0.273 nan 8.240 nan 0.000 0.587 13 H N 0.252 119.546 119.070 0.374 0.000 2.672 13 H HA -0.108 4.448 4.556 0.000 0.000 0.325 13 H C -0.043 175.405 175.328 0.200 0.000 1.158 13 H CA 0.845 57.132 56.048 0.397 0.000 1.134 13 H CB -1.984 28.095 29.762 0.529 0.000 1.553 13 H HN 0.670 nan 8.280 nan 0.000 0.419 14 E N 0.314 120.609 120.200 0.159 0.000 2.416 14 E HA 0.521 4.871 4.350 -0.000 0.000 0.273 14 E C -0.373 176.235 176.600 0.012 0.000 0.935 14 E CA -1.104 55.305 56.400 0.014 0.000 0.784 14 E CB 2.289 31.974 29.700 -0.026 0.000 1.301 14 E HN 0.377 nan 8.360 nan 0.000 0.454 15 W N -0.305 120.925 121.300 -0.116 0.000 2.950 15 W HA 0.821 5.481 4.660 -0.000 0.000 0.340 15 W C -1.621 174.788 176.519 -0.183 0.000 1.139 15 W CA -1.244 55.928 57.345 -0.288 0.000 1.188 15 W CB 1.074 30.307 29.460 -0.379 0.000 1.426 15 W HN 0.575 nan 8.180 nan 0.000 0.531 16 A N 3.785 126.732 122.820 0.211 0.000 2.375 16 A HA 0.541 4.861 4.320 -0.000 0.000 0.291 16 A C -1.626 176.130 177.584 0.287 0.000 1.160 16 A CA -0.746 51.405 52.037 0.191 0.000 0.747 16 A CB 1.091 20.148 19.000 0.095 0.000 1.170 16 A HN 0.746 nan 8.150 nan 0.000 0.458 17 L N 4.625 126.044 121.223 0.328 0.000 2.312 17 L HA 0.322 4.662 4.340 -0.000 0.000 0.287 17 L C -2.365 174.572 176.870 0.111 0.000 1.091 17 L CA -2.076 52.866 54.840 0.170 0.000 0.846 17 L CB 1.502 43.649 42.059 0.147 0.000 1.219 17 L HN 0.392 nan 8.230 nan 0.000 0.439 18 P HA 0.093 nan 4.420 nan 0.000 0.268 18 P C -1.199 176.122 177.300 0.036 0.000 1.204 18 P CA 0.178 63.342 63.100 0.106 0.000 0.768 18 P CB 0.497 32.303 31.700 0.177 0.000 0.842 19 E N 2.558 122.769 120.200 0.018 0.000 2.649 19 E HA 0.402 4.752 4.350 -0.000 0.000 0.310 19 E C 0.312 176.908 176.600 -0.008 0.000 1.036 19 E CA -0.392 56.002 56.400 -0.011 0.000 0.772 19 E CB 0.761 30.435 29.700 -0.042 0.000 1.513 19 E HN 0.673 nan 8.360 nan 0.000 0.384 20 G N 3.339 112.139 108.800 0.000 0.000 2.528 20 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.262 20 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.262 20 G C 0.233 175.138 174.900 0.009 0.000 1.200 20 G CA 0.356 45.457 45.100 0.001 0.000 0.951 20 G HN 0.654 nan 8.290 nan 0.000 0.566 21 D N 0.856 121.259 120.400 0.005 0.000 2.352 21 D HA 0.399 5.039 4.640 -0.000 0.000 0.236 21 D C 1.149 177.454 176.300 0.008 0.000 1.148 21 D CA 1.157 55.161 54.000 0.007 0.000 0.844 21 D CB -0.061 40.742 40.800 0.005 0.000 0.933 21 D HN 0.873 nan 8.370 nan 0.000 0.507 22 T N -3.033 111.526 114.554 0.009 0.000 2.831 22 T HA 0.682 5.032 4.350 -0.000 0.000 0.287 22 T C -0.572 174.138 174.700 0.017 0.000 1.070 22 T CA -0.693 61.413 62.100 0.011 0.000 1.010 22 T CB 1.856 70.725 68.868 0.003 0.000 1.264 22 T HN 0.276 nan 8.240 nan 0.000 0.532 23 V N -0.978 118.947 119.914 0.018 0.000 2.851 23 V HA 0.661 4.781 4.120 -0.000 0.000 0.307 23 V C -0.747 175.345 176.094 -0.004 0.000 1.129 23 V CA -1.180 61.137 62.300 0.028 0.000 0.932 23 V CB 1.211 33.059 31.823 0.041 0.000 1.024 23 V HN 1.056 nan 8.190 nan 0.000 0.426 24 L N 3.607 124.841 121.223 0.018 0.000 2.418 24 L HA 0.707 5.047 4.340 -0.000 0.000 0.265 24 L C -0.416 176.381 176.870 -0.121 0.000 1.143 24 L CA -0.546 54.289 54.840 -0.009 0.000 0.809 24 L CB 1.757 43.878 42.059 0.102 0.000 1.124 24 L HN 0.609 nan 8.230 nan 0.000 0.456 25 V N 1.333 120.921 119.914 -0.543 0.000 2.709 25 V HA 0.879 4.999 4.120 -0.000 0.000 0.308 25 V C 0.196 175.370 176.094 -1.534 0.000 1.062 25 V CA -0.366 61.250 62.300 -1.140 0.000 0.901 25 V CB 1.707 32.681 31.823 -1.414 0.000 1.003 25 V HN 0.964 nan 8.190 nan 0.000 0.425 26 G N 3.097 110.516 108.800 -2.301 0.000 2.606 26 G HA2 0.689 4.649 3.960 -0.000 0.000 0.300 26 G HA3 0.689 4.649 3.960 -0.000 0.000 0.300 26 G C -1.238 172.913 174.900 -1.248 0.000 1.360 26 G CA -0.643 43.509 45.100 -1.581 0.000 0.783 26 G HN 0.940 nan 8.290 nan 0.000 0.484 27 I N -1.040 119.334 120.570 -0.328 0.000 2.664 27 I HA 0.734 4.904 4.170 -0.000 0.000 0.308 27 I C 0.791 177.094 176.117 0.311 0.000 0.984 27 I CA -0.663 60.622 61.300 -0.026 0.000 1.213 27 I CB 1.837 39.842 38.000 0.009 0.000 1.379 27 I HN 0.636 nan 8.210 nan 0.000 0.501 28 T N -0.332 114.443 114.554 0.368 0.000 2.766 28 T HA 0.070 4.420 4.350 -0.000 0.000 0.295 28 T C 0.658 175.422 174.700 0.107 0.000 1.024 28 T CA 0.207 62.536 62.100 0.381 0.000 1.018 28 T CB 1.228 70.426 68.868 0.550 0.000 1.002 28 T HN 0.841 nan 8.240 nan 0.000 0.532 29 D N -0.632 119.790 120.400 0.036 0.000 2.117 29 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 29 D C 1.641 178.057 176.300 0.194 0.000 0.987 29 D CA 1.368 55.401 54.000 0.055 0.000 0.829 29 D CB -0.439 40.501 40.800 0.233 0.000 0.961 29 D HN 0.700 nan 8.370 nan 0.000 0.460 30 Y N 0.791 121.224 120.300 0.222 0.000 2.128 30 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 30 Y C 2.149 178.111 175.900 0.103 0.000 1.154 30 Y CA 2.048 60.259 58.100 0.184 0.000 1.149 30 Y CB -0.754 37.884 38.460 0.297 0.000 0.976 30 Y HN 0.040 nan 8.280 nan 0.000 0.505 31 A N 0.469 123.384 122.820 0.158 0.000 1.908 31 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 31 A C 2.050 179.580 177.584 -0.091 0.000 1.181 31 A CA 2.175 54.204 52.037 -0.014 0.000 0.627 31 A CB -0.873 18.220 19.000 0.155 0.000 0.818 31 A HN 0.709 nan 8.150 nan 0.000 0.445 32 Q N -0.619 119.155 119.800 -0.044 0.000 2.311 32 Q HA -0.042 4.298 4.340 -0.000 0.000 0.203 32 Q C 1.076 177.031 176.000 -0.076 0.000 0.954 32 Q CA 1.542 57.312 55.803 -0.056 0.000 0.885 32 Q CB -0.418 28.296 28.738 -0.039 0.000 0.963 32 Q HN 0.479 nan 8.270 nan 0.000 0.471 33 D N 1.071 121.415 120.400 -0.093 0.000 2.097 33 D HA -0.034 4.606 4.640 -0.000 0.000 0.197 33 D C 1.803 178.013 176.300 -0.150 0.000 0.984 33 D CA 1.763 55.705 54.000 -0.097 0.000 0.826 33 D CB -0.312 40.439 40.800 -0.081 0.000 0.973 33 D HN 0.420 nan 8.370 nan 0.000 0.460 34 A N 0.106 122.766 122.820 -0.266 0.000 2.015 34 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 34 A C 2.318 179.810 177.584 -0.154 0.000 1.163 34 A CA 0.756 52.633 52.037 -0.268 0.000 0.646 34 A CB -0.486 18.247 19.000 -0.445 0.000 0.806 34 A HN 0.227 nan 8.150 nan 0.000 0.448 35 L N -1.712 119.437 121.223 -0.124 0.000 2.162 35 L HA 0.239 4.579 4.340 -0.000 0.000 0.205 35 L C 1.537 178.374 176.870 -0.055 0.000 1.086 35 L CA 0.588 55.383 54.840 -0.076 0.000 0.778 35 L CB -0.704 41.318 42.059 -0.062 0.000 0.928 35 L HN 0.646 nan 8.230 nan 0.000 0.446 36 G N -0.011 108.756 108.800 -0.055 0.000 2.660 36 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 36 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 36 G C -0.808 174.075 174.900 -0.028 0.000 1.345 36 G CA -0.619 44.459 45.100 -0.037 0.000 0.877 36 G HN 0.166 nan 8.290 nan 0.000 0.549 37 D N 0.089 120.478 120.400 -0.019 0.000 2.531 37 D HA 0.246 4.886 4.640 -0.000 0.000 0.239 37 D C 0.844 177.137 176.300 -0.011 0.000 1.144 37 D CA 0.538 54.530 54.000 -0.013 0.000 0.869 37 D CB 1.146 41.941 40.800 -0.008 0.000 1.160 37 D HN 0.418 nan 8.370 nan 0.000 0.484 38 V N 3.052 122.958 119.914 -0.013 0.000 2.498 38 V HA 0.058 4.178 4.120 -0.000 0.000 0.279 38 V C 1.409 177.507 176.094 0.007 0.000 1.048 38 V CA -0.331 61.962 62.300 -0.010 0.000 0.967 38 V CB 1.596 33.401 31.823 -0.029 0.000 0.988 38 V HN 0.507 nan 8.190 nan 0.000 0.473 39 V N 1.827 121.761 119.914 0.033 0.000 3.604 39 V HA 0.460 4.580 4.120 -0.000 0.000 0.277 39 V C -0.113 176.068 176.094 0.146 0.000 1.399 39 V CA 0.161 62.498 62.300 0.061 0.000 1.034 39 V CB -0.238 31.614 31.823 0.049 0.000 0.824 39 V HN 0.731 nan 8.190 nan 0.000 0.439 40 Y N -0.611 119.667 120.300 -0.038 0.000 2.521 40 Y HA 0.670 5.220 4.550 -0.000 0.000 0.326 40 Y C -1.884 173.987 175.900 -0.048 0.000 1.176 40 Y CA -1.167 56.908 58.100 -0.041 0.000 1.079 40 Y CB 1.897 40.336 38.460 -0.036 0.000 1.341 40 Y HN -0.149 nan 8.280 nan 0.000 0.456 41 V N 5.304 124.732 119.914 -0.809 0.000 2.483 41 V HA 0.335 4.455 4.120 -0.000 0.000 0.297 41 V C -0.581 174.971 176.094 -0.902 0.000 1.027 41 V CA -0.923 60.970 62.300 -0.677 0.000 0.855 41 V CB 1.630 33.237 31.823 -0.361 0.000 0.995 41 V HN 0.754 nan 8.190 nan 0.000 0.424 42 E N 4.881 124.680 120.200 -0.668 0.000 2.180 42 E HA 0.483 4.833 4.350 -0.000 0.000 0.283 42 E C -1.161 175.296 176.600 -0.237 0.000 1.061 42 E CA -0.387 55.776 56.400 -0.395 0.000 0.861 42 E CB 0.778 30.379 29.700 -0.165 0.000 1.056 42 E HN 0.587 nan 8.360 nan 0.000 0.407 43 L N 6.618 127.730 121.223 -0.185 0.000 2.334 43 L HA 0.516 4.856 4.340 -0.000 0.000 0.275 43 L C -1.836 174.962 176.870 -0.120 0.000 1.036 43 L CA -2.124 52.635 54.840 -0.135 0.000 0.807 43 L CB 1.247 43.236 42.059 -0.117 0.000 1.231 43 L HN 0.549 nan 8.230 nan 0.000 0.438 44 P HA 0.097 nan 4.420 nan 0.000 0.278 44 P C -0.881 176.348 177.300 -0.117 0.000 1.238 44 P CA -0.565 62.432 63.100 -0.171 0.000 0.794 44 P CB 1.064 32.578 31.700 -0.310 0.000 0.955 45 E N 1.823 121.970 120.200 -0.088 0.000 2.414 45 E HA 0.086 4.436 4.350 -0.000 0.000 0.263 45 E C -0.629 175.940 176.600 -0.051 0.000 1.000 45 E CA -0.484 55.883 56.400 -0.055 0.000 0.914 45 E CB 0.540 30.214 29.700 -0.043 0.000 0.948 45 E HN 0.130 nan 8.360 nan 0.000 0.444 46 V N 4.766 124.667 119.914 -0.022 0.000 2.572 46 V HA 0.309 4.429 4.120 -0.000 0.000 0.291 46 V C 1.355 177.443 176.094 -0.008 0.000 1.039 46 V CA 1.489 63.787 62.300 -0.004 0.000 1.055 46 V CB 0.564 32.401 31.823 0.023 0.000 0.969 46 V HN 1.050 nan 8.190 nan 0.000 0.482 47 G N 4.678 113.472 108.800 -0.010 0.000 2.259 47 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 47 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 47 G C 0.408 175.296 174.900 -0.021 0.000 1.001 47 G CA -0.197 44.897 45.100 -0.010 0.000 0.627 47 G HN 0.584 nan 8.290 nan 0.000 0.501 48 R N 0.282 120.760 120.500 -0.038 0.000 2.698 48 R HA 0.392 4.732 4.340 -0.000 0.000 0.266 48 R C 0.059 176.332 176.300 -0.045 0.000 1.026 48 R CA 0.191 56.263 56.100 -0.046 0.000 1.102 48 R CB 0.955 31.213 30.300 -0.070 0.000 0.978 48 R HN 0.099 nan 8.270 nan 0.000 0.436 49 V N 4.574 124.467 119.914 -0.035 0.000 2.394 49 V HA 0.256 4.376 4.120 -0.000 0.000 0.282 49 V C 0.109 176.182 176.094 -0.035 0.000 1.031 49 V CA -0.471 61.812 62.300 -0.028 0.000 0.881 49 V CB 1.390 33.202 31.823 -0.018 0.000 0.982 49 V HN 0.551 nan 8.190 nan 0.000 0.451 50 V N 2.042 121.934 119.914 -0.037 0.000 2.769 50 V HA 0.777 4.897 4.120 -0.000 0.000 0.312 50 V C -0.488 175.597 176.094 -0.014 0.000 1.061 50 V CA -0.807 61.471 62.300 -0.037 0.000 0.931 50 V CB 2.182 33.963 31.823 -0.070 0.000 1.010 50 V HN 0.690 nan 8.190 nan 0.000 0.433 51 E N 1.350 121.547 120.200 -0.005 0.000 2.250 51 E HA 0.355 4.705 4.350 -0.000 0.000 0.265 51 E C -0.542 176.069 176.600 0.017 0.000 1.033 51 E CA -0.982 55.420 56.400 0.004 0.000 0.888 51 E CB 1.470 31.172 29.700 0.003 0.000 1.151 51 E HN 0.815 nan 8.360 nan 0.000 0.412 52 K N 0.081 120.490 120.400 0.015 0.000 2.472 52 K HA 0.111 4.431 4.320 -0.000 0.000 0.280 52 K C 0.787 177.405 176.600 0.030 0.000 1.028 52 K CA 1.151 57.452 56.287 0.023 0.000 1.045 52 K CB -0.234 32.270 32.500 0.006 0.000 0.902 52 K HN 0.684 nan 8.250 nan 0.000 0.478 53 G N 2.736 111.573 108.800 0.062 0.000 2.199 53 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 53 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 53 G C -0.030 174.958 174.900 0.146 0.000 0.982 53 G CA 0.328 45.462 45.100 0.057 0.000 0.632 53 G HN 0.721 nan 8.290 nan 0.000 0.529 54 E N 1.074 121.350 120.200 0.127 0.000 2.376 54 E HA 0.523 4.873 4.350 -0.000 0.000 0.266 54 E C 0.865 177.568 176.600 0.173 0.000 1.009 54 E CA 0.059 56.532 56.400 0.122 0.000 0.902 54 E CB 0.481 30.206 29.700 0.041 0.000 0.972 54 E HN 0.753 nan 8.360 nan 0.000 0.439 55 A N 3.857 126.784 122.820 0.178 0.000 2.451 55 A HA 0.203 4.523 4.320 -0.000 0.000 0.266 55 A C 0.679 178.218 177.584 -0.075 0.000 1.119 55 A CA -0.075 51.972 52.037 0.016 0.000 0.786 55 A CB 0.252 19.263 19.000 0.019 0.000 1.061 55 A HN 0.669 nan 8.150 nan 0.000 0.503 56 V N -0.726 119.096 119.914 -0.154 0.000 3.451 56 V HA 0.683 4.803 4.120 -0.000 0.000 0.288 56 V C 0.419 176.379 176.094 -0.223 0.000 1.502 56 V CA 0.663 62.839 62.300 -0.207 0.000 1.026 56 V CB -0.725 30.899 31.823 -0.332 0.000 0.840 56 V HN 1.576 nan 8.190 nan 0.000 0.437 57 A N -0.200 122.509 122.820 -0.185 0.000 2.572 57 A HA 0.872 5.192 4.320 -0.000 0.000 0.295 57 A C -1.317 176.176 177.584 -0.151 0.000 1.072 57 A CA -0.505 51.445 52.037 -0.145 0.000 0.691 57 A CB 2.388 21.357 19.000 -0.053 0.000 1.291 57 A HN 0.605 nan 8.150 nan 0.000 0.404 58 V N 1.796 121.625 119.914 -0.142 0.000 2.482 58 V HA 0.514 4.634 4.120 -0.000 0.000 0.295 58 V C -0.300 175.710 176.094 -0.140 0.000 1.026 58 V CA -0.551 61.675 62.300 -0.123 0.000 0.856 58 V CB 1.601 33.381 31.823 -0.071 0.000 1.001 58 V HN 1.214 nan 8.190 nan 0.000 0.424 59 V N 1.814 121.661 119.914 -0.112 0.000 2.364 59 V HA 0.639 4.759 4.120 -0.000 0.000 0.272 59 V C -0.178 175.885 176.094 -0.051 0.000 1.036 59 V CA -0.361 61.876 62.300 -0.105 0.000 0.880 59 V CB 1.127 32.896 31.823 -0.091 0.000 0.991 59 V HN 0.902 nan 8.190 nan 0.000 0.460 60 E N 4.116 124.304 120.200 -0.019 0.000 2.113 60 E HA 0.531 4.881 4.350 -0.000 0.000 0.273 60 E C 0.138 176.758 176.600 0.034 0.000 0.924 60 E CA -0.283 56.144 56.400 0.045 0.000 0.764 60 E CB 1.812 31.607 29.700 0.158 0.000 1.104 60 E HN 1.021 nan 8.360 nan 0.000 0.406 61 S N 0.977 116.685 115.700 0.013 0.000 2.618 61 S HA 0.300 4.770 4.470 -0.000 0.000 0.284 61 S C 0.962 175.566 174.600 0.006 0.000 1.102 61 S CA -0.423 57.779 58.200 0.004 0.000 0.984 61 S CB 0.533 63.724 63.200 -0.015 0.000 1.280 61 S HN 0.314 nan 8.310 nan 0.000 0.525 62 V N -1.271 118.641 119.914 -0.003 0.000 3.596 62 V HA 0.457 4.577 4.120 -0.000 0.000 0.289 62 V C 0.989 177.079 176.094 -0.007 0.000 1.336 62 V CA 0.244 62.542 62.300 -0.003 0.000 1.137 62 V CB -1.176 30.644 31.823 -0.005 0.000 0.966 62 V HN 0.766 nan 8.190 nan 0.000 0.428 63 K N 0.123 120.517 120.400 -0.010 0.000 2.403 63 K HA 0.392 4.712 4.320 -0.000 0.000 0.199 63 K C 0.781 177.376 176.600 -0.008 0.000 1.199 63 K CA 0.906 57.186 56.287 -0.012 0.000 0.924 63 K CB 1.120 33.607 32.500 -0.022 0.000 1.137 63 K HN 0.477 nan 8.250 nan 0.000 0.510 64 T N -0.823 113.728 114.554 -0.006 0.000 2.654 64 T HA 0.537 4.887 4.350 -0.000 0.000 0.303 64 T C -2.063 172.639 174.700 0.003 0.000 1.656 64 T CA -0.543 61.557 62.100 -0.000 0.000 0.971 64 T CB 1.391 70.258 68.868 -0.001 0.000 1.811 64 T HN 0.090 nan 8.240 nan 0.000 0.483 65 A N 1.347 124.172 122.820 0.007 0.000 2.318 65 A HA 0.784 5.104 4.320 -0.000 0.000 0.324 65 A C -0.258 177.325 177.584 -0.002 0.000 1.170 65 A CA -0.431 51.610 52.037 0.007 0.000 0.810 65 A CB 1.358 20.368 19.000 0.017 0.000 1.198 65 A HN 0.827 nan 8.150 nan 0.000 0.484 66 S N 1.919 117.607 115.700 -0.021 0.000 2.552 66 S HA 0.432 4.902 4.470 -0.000 0.000 0.314 66 S C -1.126 173.419 174.600 -0.092 0.000 1.099 66 S CA -0.724 57.458 58.200 -0.029 0.000 1.070 66 S CB 0.551 63.739 63.200 -0.020 0.000 0.998 66 S HN 0.646 nan 8.310 nan 0.000 0.474 67 D N 3.637 123.960 120.400 -0.129 0.000 2.348 67 D HA 0.272 4.912 4.640 -0.000 0.000 0.253 67 D C -0.289 175.611 176.300 -0.667 0.000 1.161 67 D CA 0.111 53.913 54.000 -0.329 0.000 0.876 67 D CB 0.632 41.260 40.800 -0.286 0.000 1.160 67 D HN 0.391 nan 8.370 nan 0.000 0.459 68 I N 3.311 123.565 120.570 -0.527 0.000 2.331 68 I HA 0.144 4.314 4.170 -0.000 0.000 0.292 68 I C -0.161 175.657 176.117 -0.499 0.000 0.998 68 I CA -0.452 60.598 61.300 -0.417 0.000 1.267 68 I CB 0.351 38.284 38.000 -0.112 0.000 1.386 68 I HN 0.190 nan 8.210 nan 0.000 0.476 69 Y N 3.858 124.207 120.300 0.082 0.000 2.488 69 Y HA 0.700 5.250 4.550 0.000 0.000 0.325 69 Y C 0.577 176.554 175.900 0.129 0.000 1.204 69 Y CA -1.388 56.756 58.100 0.073 0.000 1.229 69 Y CB 0.830 39.322 38.460 0.053 0.000 1.274 69 Y HN 0.558 nan 8.280 nan 0.000 0.493 70 A N 2.544 125.514 122.820 0.249 0.000 2.415 70 A HA 0.340 4.660 4.320 -0.000 0.000 0.309 70 A C -1.946 175.737 177.584 0.165 0.000 1.356 70 A CA -1.501 50.666 52.037 0.217 0.000 0.998 70 A CB -0.231 18.827 19.000 0.096 0.000 1.145 70 A HN 0.624 nan 8.150 nan 0.000 0.545 71 P HA -0.178 nan 4.420 nan 0.000 0.219 71 P C 0.365 177.684 177.300 0.032 0.000 1.153 71 P CA 2.300 65.442 63.100 0.070 0.000 0.865 71 P CB -0.188 31.527 31.700 0.026 0.000 0.788 72 V N -8.000 111.936 119.914 0.036 0.000 3.216 72 V HA 0.804 4.924 4.120 -0.000 0.000 0.302 72 V C -0.832 175.275 176.094 0.022 0.000 1.286 72 V CA -1.603 60.701 62.300 0.006 0.000 1.048 72 V CB 1.296 33.098 31.823 -0.035 0.000 1.081 72 V HN -0.028 nan 8.190 nan 0.000 0.442 73 A N 0.343 123.168 122.820 0.007 0.000 2.425 73 A HA 0.922 5.242 4.320 -0.000 0.000 0.242 73 A C 0.827 178.415 177.584 0.008 0.000 1.077 73 A CA 0.728 52.769 52.037 0.007 0.000 0.781 73 A CB 0.090 19.090 19.000 -0.001 0.000 1.020 73 A HN 2.804 nan 8.150 nan 0.000 0.494 74 G N -0.224 108.580 108.800 0.007 0.000 2.367 74 G HA2 0.421 4.381 3.960 -0.000 0.000 0.272 74 G HA3 0.421 4.381 3.960 -0.000 0.000 0.272 74 G C -1.248 173.654 174.900 0.004 0.000 1.271 74 G CA -0.055 45.051 45.100 0.010 0.000 0.893 74 G HN 0.923 nan 8.290 nan 0.000 0.485 75 E N -0.374 119.832 120.200 0.011 0.000 2.288 75 E HA 0.533 4.883 4.350 -0.000 0.000 0.268 75 E C -0.551 176.058 176.600 0.015 0.000 0.885 75 E CA -0.930 55.470 56.400 0.000 0.000 0.767 75 E CB 1.516 31.217 29.700 0.002 0.000 1.220 75 E HN 0.317 nan 8.360 nan 0.000 0.427 76 I N 5.274 125.834 120.570 -0.017 0.000 2.436 76 I HA 0.006 4.176 4.170 -0.000 0.000 0.289 76 I C 1.184 177.325 176.117 0.040 0.000 1.083 76 I CA 0.193 61.493 61.300 0.001 0.000 1.372 76 I CB 0.571 38.513 38.000 -0.097 0.000 1.408 76 I HN 0.467 nan 8.210 nan 0.000 0.516 77 V N 2.429 122.394 119.914 0.085 0.000 3.643 77 V HA 0.401 4.521 4.120 -0.000 0.000 0.280 77 V C 0.436 176.588 176.094 0.098 0.000 1.351 77 V CA 0.152 62.494 62.300 0.070 0.000 1.073 77 V CB -0.087 31.769 31.823 0.054 0.000 0.863 77 V HN 0.834 nan 8.190 nan 0.000 0.436 78 E N -0.757 119.539 120.200 0.159 0.000 2.388 78 E HA 0.614 4.963 4.350 -0.000 0.000 0.281 78 E C -2.244 174.556 176.600 0.333 0.000 1.046 78 E CA -0.500 56.035 56.400 0.225 0.000 0.825 78 E CB 2.966 32.804 29.700 0.229 0.000 1.243 78 E HN -0.008 nan 8.360 nan 0.000 0.438 79 V N 3.020 123.103 119.914 0.282 0.000 2.709 79 V HA 0.317 4.437 4.120 -0.000 0.000 0.308 79 V C -0.448 175.637 176.094 -0.015 0.000 1.062 79 V CA -0.974 61.422 62.300 0.160 0.000 0.901 79 V CB 1.942 33.793 31.823 0.047 0.000 1.003 79 V HN 0.651 nan 8.190 nan 0.000 0.425 80 N N 4.289 122.689 118.700 -0.500 0.000 2.466 80 N HA 0.194 4.934 4.740 -0.000 0.000 0.263 80 N C 0.969 176.241 175.510 -0.398 0.000 1.178 80 N CA 0.130 52.644 53.050 -0.893 0.000 0.983 80 N CB 0.566 38.017 38.487 -1.727 0.000 1.331 80 N HN 0.684 nan 8.380 nan 0.000 0.500 81 L N 2.157 123.270 121.223 -0.183 0.000 2.127 81 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 81 L C 2.171 178.974 176.870 -0.111 0.000 1.089 81 L CA 1.234 56.012 54.840 -0.105 0.000 0.757 81 L CB -0.408 41.633 42.059 -0.030 0.000 0.899 81 L HN 0.517 nan 8.230 nan 0.000 0.434 82 A N -0.050 122.696 122.820 -0.124 0.000 2.131 82 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 82 A C 2.126 179.640 177.584 -0.117 0.000 1.158 82 A CA 1.188 53.168 52.037 -0.095 0.000 0.665 82 A CB -0.616 18.339 19.000 -0.075 0.000 0.795 82 A HN 0.444 nan 8.150 nan 0.000 0.460 83 L N -1.339 119.777 121.223 -0.179 0.000 2.552 83 L HA -0.045 4.295 4.340 -0.000 0.000 0.227 83 L C 2.190 178.991 176.870 -0.115 0.000 1.146 83 L CA 0.621 55.361 54.840 -0.167 0.000 0.858 83 L CB -0.299 41.616 42.059 -0.239 0.000 0.969 83 L HN 0.468 nan 8.230 nan 0.000 0.451 84 E N -0.108 120.042 120.200 -0.083 0.000 2.060 84 E HA -0.108 4.242 4.350 -0.000 0.000 0.189 84 E C 1.967 178.573 176.600 0.010 0.000 0.974 84 E CA 0.619 57.006 56.400 -0.021 0.000 0.808 84 E CB 0.364 30.058 29.700 -0.010 0.000 0.768 84 E HN 0.140 nan 8.360 nan 0.000 0.453 85 K N -0.114 120.280 120.400 -0.009 0.000 2.262 85 K HA 0.028 4.348 4.320 -0.000 0.000 0.200 85 K C 0.811 177.409 176.600 -0.004 0.000 1.049 85 K CA 0.953 57.240 56.287 0.000 0.000 0.979 85 K CB 0.748 33.246 32.500 -0.003 0.000 0.773 85 K HN 0.172 nan 8.250 nan 0.000 0.474 86 T N -1.761 112.781 114.554 -0.020 0.000 3.418 86 T HA 0.317 4.667 4.350 -0.000 0.000 0.315 86 T C -2.569 172.109 174.700 -0.036 0.000 1.447 86 T CA -1.597 60.491 62.100 -0.019 0.000 1.641 86 T CB 1.478 70.336 68.868 -0.017 0.000 0.904 86 T HN -0.242 nan 8.240 nan 0.000 0.640 87 P HA -0.166 nan 4.420 nan 0.000 0.218 87 P C 1.825 179.099 177.300 -0.043 0.000 1.148 87 P CA 0.990 64.060 63.100 -0.049 0.000 0.822 87 P CB 0.160 31.848 31.700 -0.020 0.000 0.784 88 E N 0.436 120.622 120.200 -0.023 0.000 2.396 88 E HA -0.173 4.177 4.350 -0.000 0.000 0.200 88 E C 1.733 178.322 176.600 -0.020 0.000 1.023 88 E CA 0.901 57.291 56.400 -0.018 0.000 0.857 88 E CB -1.311 28.384 29.700 -0.009 0.000 0.775 88 E HN 0.306 nan 8.360 nan 0.000 0.525 89 L N 0.814 122.022 121.223 -0.026 0.000 2.189 89 L HA -0.181 4.159 4.340 -0.000 0.000 0.214 89 L C 2.559 179.421 176.870 -0.014 0.000 1.097 89 L CA 0.886 55.715 54.840 -0.018 0.000 0.764 89 L CB -0.365 41.675 42.059 -0.032 0.000 0.900 89 L HN 0.037 nan 8.230 nan 0.000 0.436 90 V N 0.003 119.898 119.914 -0.032 0.000 2.490 90 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 90 V C 1.868 177.949 176.094 -0.021 0.000 1.061 90 V CA 2.216 64.501 62.300 -0.026 0.000 1.064 90 V CB -0.749 31.044 31.823 -0.048 0.000 0.670 90 V HN 0.547 nan 8.190 nan 0.000 0.461 91 N N -0.269 118.419 118.700 -0.021 0.000 2.220 91 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 91 N C 1.921 177.424 175.510 -0.010 0.000 1.023 91 N CA 0.892 53.931 53.050 -0.019 0.000 0.856 91 N CB -0.192 38.285 38.487 -0.016 0.000 0.997 91 N HN 0.502 nan 8.380 nan 0.000 0.429 92 Q N -0.310 119.489 119.800 -0.002 0.000 2.124 92 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 92 Q C -0.151 175.859 176.000 0.018 0.000 0.977 92 Q CA 1.081 56.889 55.803 0.009 0.000 0.850 92 Q CB 0.126 28.870 28.738 0.011 0.000 0.901 92 Q HN 0.238 nan 8.270 nan 0.000 0.429 93 D N -1.572 118.839 120.400 0.018 0.000 2.978 93 D HA 0.089 4.729 4.640 -0.000 0.000 0.268 93 D C -2.118 174.202 176.300 0.033 0.000 1.252 93 D CA -1.491 52.530 54.000 0.035 0.000 0.771 93 D CB 0.841 41.675 40.800 0.057 0.000 1.361 93 D HN -0.157 nan 8.370 nan 0.000 0.558 94 P HA -0.188 nan 4.420 nan 0.000 0.216 94 P C 0.835 178.142 177.300 0.011 0.000 1.150 94 P CA 1.103 64.163 63.100 -0.068 0.000 0.843 94 P CB 0.138 31.670 31.700 -0.280 0.000 0.787 95 Y N -0.741 119.546 120.300 -0.022 0.000 2.500 95 Y HA 0.269 4.819 4.550 -0.000 0.000 0.270 95 Y C 2.423 178.146 175.900 -0.295 0.000 1.134 95 Y CA 0.515 58.330 58.100 -0.474 0.000 1.293 95 Y CB -0.660 37.490 38.460 -0.517 0.000 1.063 95 Y HN -0.014 nan 8.280 nan 0.000 0.534 96 G N -0.452 108.406 108.800 0.096 0.000 2.968 96 G HA2 0.008 3.968 3.960 -0.000 0.000 0.206 96 G HA3 0.008 3.968 3.960 -0.000 0.000 0.206 96 G C 0.743 175.810 174.900 0.278 0.000 2.051 96 G CA -0.169 45.007 45.100 0.126 0.000 0.773 96 G HN 0.157 nan 8.290 nan 0.000 0.741 97 E N 0.272 120.605 120.200 0.222 0.000 2.515 97 E HA 0.033 4.383 4.350 -0.000 0.000 0.201 97 E C 1.971 178.684 176.600 0.188 0.000 1.071 97 E CA 0.427 56.982 56.400 0.258 0.000 0.880 97 E CB -0.132 29.652 29.700 0.140 0.000 0.828 97 E HN 0.364 nan 8.360 nan 0.000 0.540 98 G N 0.844 109.760 108.800 0.193 0.000 3.233 98 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.227 98 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.227 98 G C 0.262 175.249 174.900 0.146 0.000 1.175 98 G CA -0.634 44.521 45.100 0.091 0.000 0.781 98 G HN 0.205 nan 8.290 nan 0.000 0.542 99 W N 0.084 121.504 121.300 0.199 0.000 2.160 99 W HA 0.303 4.963 4.660 0.000 0.000 0.352 99 W C 0.044 176.545 176.519 -0.030 0.000 1.288 99 W CA -0.639 56.802 57.345 0.160 0.000 1.279 99 W CB 0.298 29.893 29.460 0.225 0.000 1.181 99 W HN 0.010 nan 8.180 nan 0.000 0.593 100 I N 0.968 121.472 120.570 -0.111 0.000 3.194 100 I HA 0.179 4.349 4.170 -0.000 0.000 0.271 100 I C 0.036 176.155 176.117 0.002 0.000 1.150 100 I CA 0.409 61.580 61.300 -0.214 0.000 1.440 100 I CB -0.108 37.805 38.000 -0.145 0.000 1.276 100 I HN 0.331 nan 8.210 nan 0.000 0.457 101 F N -0.031 120.025 119.950 0.177 0.000 2.668 101 F HA 0.700 5.227 4.527 -0.000 0.000 0.309 101 F C -0.698 175.290 175.800 0.314 0.000 1.117 101 F CA -1.468 56.704 58.000 0.285 0.000 0.951 101 F CB 1.085 40.123 39.000 0.063 0.000 1.323 101 F HN -0.279 nan 8.300 nan 0.000 0.451 102 R N 2.385 123.190 120.500 0.508 0.000 2.294 102 R HA 0.751 5.091 4.340 -0.000 0.000 0.319 102 R C -2.049 174.434 176.300 0.306 0.000 0.984 102 R CA -0.569 55.662 56.100 0.219 0.000 0.861 102 R CB 1.351 31.697 30.300 0.076 0.000 1.104 102 R HN 0.906 nan 8.270 nan 0.000 0.451 103 L N 3.252 124.612 121.223 0.228 0.000 2.365 103 L HA 0.520 4.860 4.340 -0.000 0.000 0.273 103 L C -1.144 175.787 176.870 0.101 0.000 1.000 103 L CA -0.433 54.539 54.840 0.220 0.000 0.819 103 L CB 1.681 43.934 42.059 0.324 0.000 1.284 103 L HN 0.715 nan 8.230 nan 0.000 0.418 104 K N 6.250 126.693 120.400 0.071 0.000 2.281 104 K HA 0.561 4.881 4.320 -0.000 0.000 0.272 104 K C -2.529 174.088 176.600 0.028 0.000 1.048 104 K CA -1.766 54.544 56.287 0.038 0.000 0.898 104 K CB 1.215 33.732 32.500 0.028 0.000 1.128 104 K HN 0.364 nan 8.250 nan 0.000 0.460 105 P HA -0.002 nan 4.420 nan 0.000 0.266 105 P C -0.148 177.151 177.300 -0.002 0.000 1.195 105 P CA -0.037 63.063 63.100 0.001 0.000 0.768 105 P CB 0.763 32.451 31.700 -0.019 0.000 0.838 106 R N 2.076 122.574 120.500 -0.004 0.000 2.152 106 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 106 R C -0.101 176.194 176.300 -0.008 0.000 1.117 106 R CA 1.406 57.503 56.100 -0.005 0.000 0.981 106 R CB 0.069 30.365 30.300 -0.006 0.000 0.870 106 R HN 0.502 nan 8.270 nan 0.000 0.451 107 D N -1.332 119.059 120.400 -0.015 0.000 2.591 107 D HA 0.054 4.694 4.640 -0.000 0.000 0.222 107 D C 0.761 177.042 176.300 -0.032 0.000 1.360 107 D CA -0.395 53.594 54.000 -0.019 0.000 0.967 107 D CB 1.056 41.845 40.800 -0.018 0.000 1.456 107 D HN -0.219 nan 8.370 nan 0.000 0.588 108 M N 2.073 121.656 119.600 -0.028 0.000 2.144 108 M HA -0.002 4.478 4.480 -0.000 0.000 0.260 108 M C 2.098 178.359 176.300 -0.064 0.000 1.067 108 M CA 1.868 57.143 55.300 -0.042 0.000 1.095 108 M CB -1.373 31.218 32.600 -0.016 0.000 1.365 108 M HN 0.621 nan 8.290 nan 0.000 0.406 109 G N 0.301 109.076 108.800 -0.041 0.000 2.532 109 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.222 109 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.222 109 G C 1.023 175.881 174.900 -0.071 0.000 1.102 109 G CA 1.129 46.204 45.100 -0.041 0.000 0.742 109 G HN 0.414 nan 8.290 nan 0.000 0.577 110 D N 0.269 120.618 120.400 -0.084 0.000 2.219 110 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 110 D C 2.561 178.754 176.300 -0.179 0.000 0.970 110 D CA 0.216 54.157 54.000 -0.098 0.000 0.851 110 D CB -0.150 40.606 40.800 -0.074 0.000 0.943 110 D HN 0.332 nan 8.370 nan 0.000 0.488 111 L N 0.727 121.777 121.223 -0.288 0.000 2.131 111 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 111 L C 1.217 177.697 176.870 -0.651 0.000 1.092 111 L CA 0.938 55.401 54.840 -0.628 0.000 0.759 111 L CB -0.334 41.184 42.059 -0.902 0.000 0.903 111 L HN -0.092 nan 8.230 nan 0.000 0.435 112 D N -0.020 120.201 120.400 -0.298 0.000 2.403 112 D HA -0.125 4.515 4.640 -0.000 0.000 0.227 112 D C 1.414 177.704 176.300 -0.018 0.000 0.995 112 D CA 0.741 54.706 54.000 -0.059 0.000 0.928 112 D CB 0.016 40.822 40.800 0.011 0.000 0.887 112 D HN 0.269 nan 8.370 nan 0.000 0.529 113 E N -0.673 119.483 120.200 -0.074 0.000 2.498 113 E HA 0.227 4.577 4.350 -0.000 0.000 0.203 113 E C 0.440 177.043 176.600 0.005 0.000 1.013 113 E CA -0.089 56.299 56.400 -0.021 0.000 0.927 113 E CB 0.540 30.220 29.700 -0.034 0.000 1.012 113 E HN 0.227 nan 8.360 nan 0.000 0.482 114 L N 0.053 121.275 121.223 -0.001 0.000 2.440 114 L HA 0.434 4.774 4.340 -0.000 0.000 0.262 114 L C 0.192 177.207 176.870 0.241 0.000 1.072 114 L CA -1.003 53.896 54.840 0.097 0.000 0.798 114 L CB 0.602 42.688 42.059 0.046 0.000 1.307 114 L HN -0.087 nan 8.230 nan 0.000 0.475 115 L N 0.052 121.445 121.223 0.284 0.000 2.399 115 L HA 0.321 4.661 4.340 -0.000 0.000 0.265 115 L C -0.663 176.420 176.870 0.355 0.000 1.089 115 L CA -0.803 54.206 54.840 0.282 0.000 0.802 115 L CB 1.219 43.431 42.059 0.256 0.000 1.180 115 L HN 0.608 nan 8.230 nan 0.000 0.454 116 D N 0.516 121.055 120.400 0.231 0.000 2.442 116 D HA 0.366 5.006 4.640 -0.000 0.000 0.254 116 D C 0.799 177.177 176.300 0.130 0.000 1.069 116 D CA -0.390 53.712 54.000 0.170 0.000 1.017 116 D CB 1.165 41.989 40.800 0.040 0.000 1.172 116 D HN 0.497 nan 8.370 nan 0.000 0.561 117 A N 0.123 122.979 122.820 0.059 0.000 2.009 117 A HA -0.110 4.210 4.320 -0.000 0.000 0.222 117 A C 2.013 179.521 177.584 -0.126 0.000 1.175 117 A CA 2.474 54.411 52.037 -0.166 0.000 0.651 117 A CB -1.590 17.353 19.000 -0.096 0.000 0.815 117 A HN 0.702 nan 8.150 nan 0.000 0.459 118 G N -1.250 107.520 108.800 -0.049 0.000 2.408 118 G HA2 0.148 4.108 3.960 -0.000 0.000 0.215 118 G HA3 0.148 4.108 3.960 -0.000 0.000 0.215 118 G C 1.472 176.354 174.900 -0.030 0.000 1.156 118 G CA 1.115 46.189 45.100 -0.044 0.000 0.793 118 G HN 0.712 nan 8.290 nan 0.000 0.535 119 G N -0.100 108.709 108.800 0.015 0.000 2.402 119 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 119 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 119 G C 1.643 176.564 174.900 0.035 0.000 1.162 119 G CA 1.027 46.150 45.100 0.039 0.000 0.777 119 G HN 0.375 nan 8.290 nan 0.000 0.539 120 Y N 1.091 121.321 120.300 -0.117 0.000 2.242 120 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 120 Y C 2.885 178.674 175.900 -0.184 0.000 1.137 120 Y CA 1.959 59.959 58.100 -0.167 0.000 1.181 120 Y CB -0.295 37.952 38.460 -0.356 0.000 0.989 120 Y HN 0.370 nan 8.280 nan 0.000 0.527 121 Q N 0.261 119.921 119.800 -0.233 0.000 2.084 121 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 121 Q C 1.878 177.733 176.000 -0.242 0.000 0.978 121 Q CA 2.055 57.695 55.803 -0.271 0.000 0.844 121 Q CB -0.177 28.469 28.738 -0.155 0.000 0.898 121 Q HN 0.637 nan 8.270 nan 0.000 0.426 122 E N -0.203 119.900 120.200 -0.162 0.000 2.085 122 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 122 E C 2.123 178.629 176.600 -0.156 0.000 0.994 122 E CA 1.490 57.816 56.400 -0.123 0.000 0.801 122 E CB -0.006 29.651 29.700 -0.072 0.000 0.743 122 E HN 0.215 nan 8.360 nan 0.000 0.453 123 V N 1.651 121.444 119.914 -0.202 0.000 2.343 123 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 123 V C 2.298 178.216 176.094 -0.294 0.000 1.051 123 V CA 1.468 63.636 62.300 -0.220 0.000 1.036 123 V CB -0.404 31.282 31.823 -0.229 0.000 0.654 123 V HN 0.278 nan 8.190 nan 0.000 0.451 124 L N -0.510 120.425 121.223 -0.480 0.000 2.093 124 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 124 L C 2.522 179.224 176.870 -0.281 0.000 1.085 124 L CA 1.611 56.149 54.840 -0.502 0.000 0.755 124 L CB -0.616 41.015 42.059 -0.714 0.000 0.904 124 L HN 0.397 nan 8.230 nan 0.000 0.435 125 E N -0.094 119.975 120.200 -0.218 0.000 2.152 125 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 125 E C 2.304 178.849 176.600 -0.091 0.000 0.983 125 E CA 1.312 57.635 56.400 -0.129 0.000 0.818 125 E CB 0.038 29.673 29.700 -0.108 0.000 0.758 125 E HN 0.504 nan 8.360 nan 0.000 0.467 126 S N 1.391 117.032 115.700 -0.097 0.000 2.383 126 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 126 S C 1.716 176.293 174.600 -0.039 0.000 1.026 126 S CA 1.231 59.395 58.200 -0.060 0.000 0.981 126 S CB -0.303 62.862 63.200 -0.058 0.000 0.818 126 S HN 0.381 nan 8.310 nan 0.000 0.472 127 E N 1.316 121.490 120.200 -0.044 0.000 2.463 127 E HA 0.572 4.922 4.350 -0.000 0.000 0.193 127 E C 0.808 177.414 176.600 0.010 0.000 1.041 127 E CA 0.017 56.416 56.400 -0.001 0.000 0.879 127 E CB 0.019 29.740 29.700 0.036 0.000 0.997 127 E HN 0.596 nan 8.360 nan 0.000 0.478 128 A N 0.000 122.811 122.820 -0.016 0.000 2.254 128 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 128 A CA 0.000 52.039 52.037 0.004 0.000 0.836 128 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486