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 2okd_1_A DATA FIRST_RESID 9 DATA SEQUENCE PVRFVKETNR AKSPTRQSPG AAGYDLYSAY DYTIPPGERQ LIKTDISMSM DATA SEQUENCE PKFCYGRIAP RSGLSLKGID IGGGVIDEDY RGNIGVILIN NGKCTFNVNT DATA SEQUENCE GDRIAQLIYQ RIYYPELEEV QSLD 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.280 177.300 -0.033 0.000 1.155 9 P CA 0.000 63.085 63.100 -0.026 0.000 0.800 9 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 10 V N 3.462 123.340 119.914 -0.060 0.000 2.415 10 V HA 0.218 4.338 4.120 0.000 0.000 0.267 10 V C 0.859 176.979 176.094 0.044 0.000 1.042 10 V CA -0.128 62.147 62.300 -0.043 0.000 1.000 10 V CB 0.095 31.836 31.823 -0.137 0.000 1.015 10 V HN 0.406 nan 8.190 nan 0.000 0.478 11 R N 4.916 125.441 120.500 0.042 0.000 2.390 11 R HA 0.599 4.939 4.340 0.000 0.000 0.291 11 R C -0.449 175.924 176.300 0.122 0.000 1.070 11 R CA -0.146 55.975 56.100 0.036 0.000 1.014 11 R CB 0.849 31.138 30.300 -0.019 0.000 1.007 11 R HN 0.721 nan 8.270 nan 0.000 0.466 12 F N -0.738 119.203 119.950 -0.015 0.000 2.613 12 F HA 0.758 5.285 4.527 -0.000 0.000 0.314 12 F C -1.379 174.420 175.800 -0.001 0.000 1.075 12 F CA -1.256 56.742 58.000 -0.003 0.000 0.945 12 F CB 1.240 40.240 39.000 0.001 0.000 1.310 12 F HN 0.118 nan 8.300 nan 0.000 0.467 13 V N 1.986 121.962 119.914 0.103 0.000 2.735 13 V HA 0.428 4.548 4.120 0.000 0.000 0.310 13 V C -0.784 175.403 176.094 0.156 0.000 1.061 13 V CA -1.193 61.104 62.300 -0.004 0.000 0.913 13 V CB 2.206 34.022 31.823 -0.013 0.000 1.005 13 V HN 0.758 nan 8.190 nan 0.000 0.428 14 K N 3.136 123.594 120.400 0.097 0.000 2.234 14 K HA 0.358 4.679 4.320 0.000 0.000 0.277 14 K C 0.559 177.204 176.600 0.075 0.000 1.038 14 K CA -0.517 55.846 56.287 0.126 0.000 0.888 14 K CB 1.439 34.009 32.500 0.117 0.000 1.091 14 K HN 0.586 nan 8.250 nan 0.000 0.467 15 E N 0.864 121.116 120.200 0.088 0.000 2.150 15 E HA -0.088 4.262 4.350 0.000 0.000 0.193 15 E C 0.835 177.477 176.600 0.070 0.000 0.985 15 E CA 1.105 57.551 56.400 0.077 0.000 0.814 15 E CB 0.097 29.857 29.700 0.100 0.000 0.752 15 E HN 0.753 nan 8.360 nan 0.000 0.466 16 T N -1.639 112.956 114.554 0.068 0.000 2.841 16 T HA 0.196 4.546 4.350 0.000 0.000 0.296 16 T C 0.698 175.412 174.700 0.024 0.000 1.166 16 T CA -0.659 61.469 62.100 0.047 0.000 1.007 16 T CB 1.111 70.013 68.868 0.056 0.000 1.253 16 T HN 0.012 nan 8.240 nan 0.000 0.511 17 N N 0.402 119.107 118.700 0.008 0.000 2.520 17 N HA -0.137 4.603 4.740 0.000 0.000 0.185 17 N C 1.373 176.865 175.510 -0.030 0.000 1.068 17 N CA 0.247 53.295 53.050 -0.004 0.000 0.911 17 N CB -0.059 38.424 38.487 -0.007 0.000 0.961 17 N HN 0.527 nan 8.380 nan 0.000 0.446 18 R N 0.666 121.128 120.500 -0.063 0.000 2.235 18 R HA 0.140 4.480 4.340 0.000 0.000 0.213 18 R C 0.782 177.012 176.300 -0.117 0.000 1.059 18 R CA 0.374 56.392 56.100 -0.138 0.000 0.997 18 R CB -0.014 30.110 30.300 -0.294 0.000 0.884 18 R HN 0.182 nan 8.270 nan 0.000 0.462 19 A N 2.103 124.895 122.820 -0.048 0.000 2.488 19 A HA 0.093 4.413 4.320 0.000 0.000 0.249 19 A C -0.130 177.457 177.584 0.004 0.000 1.083 19 A CA 0.075 52.116 52.037 0.007 0.000 0.768 19 A CB 0.269 19.313 19.000 0.074 0.000 1.017 19 A HN 0.072 nan 8.150 nan 0.000 0.496 20 K N 2.069 122.462 120.400 -0.012 0.000 2.172 20 K HA 0.303 4.623 4.320 0.000 0.000 0.276 20 K C -0.200 176.387 176.600 -0.022 0.000 1.013 20 K CA -0.198 56.036 56.287 -0.087 0.000 0.913 20 K CB 1.181 33.484 32.500 -0.328 0.000 1.055 20 K HN 0.715 nan 8.250 nan 0.000 0.461 21 S N 4.416 120.109 115.700 -0.012 0.000 2.525 21 S HA 0.084 4.554 4.470 0.000 0.000 0.285 21 S C -2.282 172.286 174.600 -0.053 0.000 1.283 21 S CA -1.006 57.162 58.200 -0.053 0.000 1.072 21 S CB 0.167 63.444 63.200 0.130 0.000 0.867 21 S HN 0.374 nan 8.310 nan 0.000 0.492 22 P HA 0.061 nan 4.420 nan 0.000 0.262 22 P C -0.020 177.412 177.300 0.221 0.000 1.182 22 P CA 0.008 63.156 63.100 0.081 0.000 0.761 22 P CB 0.199 31.839 31.700 -0.101 0.000 0.795 23 T N 0.988 115.748 114.554 0.344 0.000 2.925 23 T HA 0.604 4.954 4.350 0.000 0.000 0.285 23 T C -0.378 174.423 174.700 0.168 0.000 1.021 23 T CA -1.035 61.223 62.100 0.264 0.000 1.042 23 T CB 1.647 70.666 68.868 0.251 0.000 1.037 23 T HN 0.318 nan 8.240 nan 0.000 0.481 24 R N 1.183 121.706 120.500 0.039 0.000 2.476 24 R HA 0.324 4.664 4.340 0.000 0.000 0.305 24 R C 0.535 176.790 176.300 -0.076 0.000 0.965 24 R CA -0.475 55.515 56.100 -0.184 0.000 0.867 24 R CB 1.208 31.232 30.300 -0.459 0.000 1.176 24 R HN 0.818 nan 8.270 nan 0.000 0.447 25 Q N 1.051 120.809 119.800 -0.070 0.000 2.378 25 Q HA 0.137 4.477 4.340 0.000 0.000 0.216 25 Q C -0.207 175.773 176.000 -0.034 0.000 0.892 25 Q CA 0.253 56.039 55.803 -0.028 0.000 0.931 25 Q CB 1.156 29.891 28.738 -0.006 0.000 1.086 25 Q HN 0.665 nan 8.270 nan 0.000 0.528 26 S N -0.889 114.777 115.700 -0.057 0.000 2.570 26 S HA 0.327 4.797 4.470 0.000 0.000 0.270 26 S C -2.506 172.059 174.600 -0.059 0.000 1.149 26 S CA -1.172 57.001 58.200 -0.046 0.000 0.837 26 S CB 1.688 64.867 63.200 -0.034 0.000 1.124 26 S HN -0.226 nan 8.310 nan 0.000 0.465 27 P HA 0.097 nan 4.420 nan 0.000 0.225 27 P C 1.010 178.286 177.300 -0.040 0.000 1.148 27 P CA 1.361 64.438 63.100 -0.038 0.000 0.779 27 P CB -0.444 31.243 31.700 -0.022 0.000 0.780 28 G N -1.011 107.765 108.800 -0.040 0.000 3.453 28 G HA2 0.417 4.377 3.960 0.000 0.000 0.263 28 G HA3 0.417 4.377 3.960 0.000 0.000 0.263 28 G C 0.429 175.301 174.900 -0.046 0.000 1.060 28 G CA 0.114 45.193 45.100 -0.036 0.000 0.793 28 G HN 0.421 nan 8.290 nan 0.000 0.532 29 A N 0.159 122.938 122.820 -0.068 0.000 2.388 29 A HA 0.658 4.978 4.320 0.000 0.000 0.257 29 A C 1.681 179.216 177.584 -0.082 0.000 1.095 29 A CA 0.390 52.377 52.037 -0.083 0.000 0.791 29 A CB 0.832 19.761 19.000 -0.118 0.000 1.029 29 A HN 0.722 nan 8.150 nan 0.000 0.489 30 A N 1.596 124.376 122.820 -0.067 0.000 2.067 30 A HA 0.396 4.716 4.320 0.000 0.000 0.219 30 A C 1.345 178.906 177.584 -0.037 0.000 1.158 30 A CA 2.179 54.188 52.037 -0.046 0.000 0.661 30 A CB -0.442 18.532 19.000 -0.043 0.000 0.801 30 A HN 1.986 nan 8.150 nan 0.000 0.452 31 G N -2.838 105.914 108.800 -0.081 0.000 2.947 31 G HA2 0.440 4.400 3.960 0.000 0.000 0.115 31 G HA3 0.440 4.400 3.960 0.000 0.000 0.115 31 G C -1.402 173.346 174.900 -0.253 0.000 1.214 31 G CA -0.314 44.764 45.100 -0.037 0.000 1.324 31 G HN 0.109 nan 8.290 nan 0.000 0.645 32 Y N 1.363 121.648 120.300 -0.025 0.000 2.442 32 Y HA 0.471 5.021 4.550 -0.000 0.000 0.344 32 Y C -0.799 175.050 175.900 -0.084 0.000 0.976 32 Y CA -0.912 57.175 58.100 -0.021 0.000 1.040 32 Y CB 2.110 40.580 38.460 0.016 0.000 1.228 32 Y HN 0.247 nan 8.280 nan 0.000 0.451 33 D N 3.486 123.906 120.400 0.033 0.000 2.389 33 D HA 0.275 4.916 4.640 0.000 0.000 0.247 33 D C -0.509 175.646 176.300 -0.242 0.000 1.128 33 D CA 0.297 54.193 54.000 -0.173 0.000 0.884 33 D CB 1.195 41.827 40.800 -0.280 0.000 1.194 33 D HN 0.402 nan 8.370 nan 0.000 0.441 34 L N 2.254 123.271 121.223 -0.342 0.000 2.325 34 L HA 0.398 4.738 4.340 0.000 0.000 0.278 34 L C -0.801 175.825 176.870 -0.406 0.000 1.023 34 L CA -0.906 53.794 54.840 -0.234 0.000 0.811 34 L CB 0.928 42.924 42.059 -0.105 0.000 1.249 34 L HN 0.283 nan 8.230 nan 0.000 0.431 35 Y N 0.392 120.698 120.300 0.012 0.000 2.425 35 Y HA 0.284 4.834 4.550 -0.001 0.000 0.344 35 Y C 0.488 176.410 175.900 0.038 0.000 0.969 35 Y CA -0.629 57.485 58.100 0.023 0.000 1.052 35 Y CB 2.162 40.629 38.460 0.011 0.000 1.215 35 Y HN 0.481 nan 8.280 nan 0.000 0.451 36 S N 1.284 117.103 115.700 0.198 0.000 2.558 36 S HA 0.289 4.759 4.470 0.000 0.000 0.288 36 S C 0.918 175.598 174.600 0.134 0.000 1.318 36 S CA 0.335 58.653 58.200 0.196 0.000 1.056 36 S CB 0.449 63.789 63.200 0.233 0.000 0.853 36 S HN 0.873 nan 8.310 nan 0.000 0.505 37 A N 4.352 127.219 122.820 0.078 0.000 2.303 37 A HA 0.400 4.720 4.320 0.000 0.000 0.217 37 A C -0.294 176.937 177.584 -0.588 0.000 1.205 37 A CA 0.173 52.061 52.037 -0.248 0.000 0.875 37 A CB 0.080 18.876 19.000 -0.340 0.000 0.910 37 A HN 0.788 nan 8.150 nan 0.000 0.501 38 Y N -0.625 119.759 120.300 0.139 0.000 2.605 38 Y HA 0.461 5.011 4.550 0.001 0.000 0.343 38 Y C -0.790 175.040 175.900 -0.117 0.000 1.036 38 Y CA -1.723 56.347 58.100 -0.049 0.000 1.065 38 Y CB 0.950 39.282 38.460 -0.212 0.000 1.288 38 Y HN -0.012 nan 8.280 nan 0.000 0.481 39 D N 0.881 121.226 120.400 -0.092 0.000 2.304 39 D HA 0.269 4.909 4.640 0.000 0.000 0.250 39 D C -1.144 174.937 176.300 -0.365 0.000 1.107 39 D CA 0.502 54.431 54.000 -0.118 0.000 0.885 39 D CB 0.686 41.438 40.800 -0.080 0.000 1.192 39 D HN 0.367 nan 8.370 nan 0.000 0.436 40 Y N -0.451 119.874 120.300 0.042 0.000 2.588 40 Y HA 0.382 4.933 4.550 0.001 0.000 0.343 40 Y C 0.062 175.965 175.900 0.004 0.000 1.065 40 Y CA -0.793 57.329 58.100 0.036 0.000 1.038 40 Y CB 2.388 40.886 38.460 0.063 0.000 1.297 40 Y HN 0.029 nan 8.280 nan 0.000 0.467 41 T N 3.596 118.266 114.554 0.194 0.000 2.985 41 T HA 0.543 4.893 4.350 0.000 0.000 0.315 41 T C -0.949 173.828 174.700 0.128 0.000 1.001 41 T CA -0.459 61.705 62.100 0.107 0.000 1.016 41 T CB 0.008 68.909 68.868 0.056 0.000 0.993 41 T HN 0.363 nan 8.240 nan 0.000 0.454 42 I N 4.604 125.260 120.570 0.143 0.000 2.328 42 I HA 0.378 4.548 4.170 0.000 0.000 0.287 42 I C -2.486 173.705 176.117 0.123 0.000 1.012 42 I CA -2.649 58.735 61.300 0.139 0.000 1.195 42 I CB 1.298 39.399 38.000 0.168 0.000 1.350 42 I HN 0.252 nan 8.210 nan 0.000 0.464 43 P HA 0.220 nan 4.420 nan 0.000 0.272 43 P C -2.522 174.814 177.300 0.061 0.000 1.240 43 P CA -1.436 61.704 63.100 0.067 0.000 0.791 43 P CB -0.198 31.530 31.700 0.048 0.000 0.978 44 P HA 0.049 nan 4.420 nan 0.000 0.265 44 P C 0.834 178.148 177.300 0.023 0.000 1.193 44 P CA 1.283 64.404 63.100 0.036 0.000 0.765 44 P CB -0.099 31.619 31.700 0.030 0.000 0.823 45 G N 0.968 109.775 108.800 0.012 0.000 2.160 45 G HA2 -0.197 3.763 3.960 0.000 0.000 0.251 45 G HA3 -0.197 3.763 3.960 0.000 0.000 0.251 45 G C -0.097 174.807 174.900 0.007 0.000 1.008 45 G CA -0.172 44.931 45.100 0.005 0.000 0.724 45 G HN 0.531 nan 8.290 nan 0.000 0.514 46 E N -0.390 119.818 120.200 0.013 0.000 2.312 46 E HA 0.539 4.889 4.350 0.000 0.000 0.267 46 E C 0.374 176.981 176.600 0.011 0.000 0.894 46 E CA -0.868 55.542 56.400 0.015 0.000 0.773 46 E CB 1.639 31.356 29.700 0.028 0.000 1.241 46 E HN 0.675 nan 8.360 nan 0.000 0.432 47 R N 0.549 121.051 120.500 0.004 0.000 2.711 47 R HA 0.647 4.987 4.340 0.000 0.000 0.284 47 R C -0.581 175.714 176.300 -0.008 0.000 0.968 47 R CA -0.966 55.130 56.100 -0.008 0.000 0.924 47 R CB 1.623 31.911 30.300 -0.020 0.000 1.162 47 R HN 0.230 nan 8.270 nan 0.000 0.465 48 Q N 2.110 121.893 119.800 -0.029 0.000 2.323 48 Q HA 0.313 4.653 4.340 0.000 0.000 0.271 48 Q C -1.833 174.089 176.000 -0.130 0.000 1.048 48 Q CA -0.885 54.881 55.803 -0.062 0.000 0.792 48 Q CB 2.011 30.715 28.738 -0.056 0.000 1.280 48 Q HN 0.702 nan 8.270 nan 0.000 0.441 49 L N 5.058 126.206 121.223 -0.126 0.000 2.325 49 L HA 0.403 4.743 4.340 0.000 0.000 0.284 49 L C -1.033 175.661 176.870 -0.294 0.000 1.089 49 L CA 0.104 54.862 54.840 -0.138 0.000 0.836 49 L CB 0.235 42.261 42.059 -0.055 0.000 1.184 49 L HN 0.609 nan 8.230 nan 0.000 0.444 50 I N 5.210 125.587 120.570 -0.322 0.000 2.312 50 I HA 0.215 4.385 4.170 0.000 0.000 0.291 50 I C 0.374 176.460 176.117 -0.052 0.000 1.031 50 I CA -0.455 60.586 61.300 -0.432 0.000 1.293 50 I CB 0.793 38.614 38.000 -0.300 0.000 1.403 50 I HN 0.581 nan 8.210 nan 0.000 0.484 51 K N 3.829 124.327 120.400 0.163 0.000 2.276 51 K HA 0.190 4.510 4.320 0.000 0.000 0.283 51 K C 1.224 177.996 176.600 0.288 0.000 1.044 51 K CA -0.126 56.325 56.287 0.274 0.000 0.944 51 K CB 1.073 33.806 32.500 0.389 0.000 1.012 51 K HN 0.703 nan 8.250 nan 0.000 0.472 52 T N -1.598 113.071 114.554 0.192 0.000 3.057 52 T HA 0.008 4.358 4.350 0.000 0.000 0.254 52 T C 0.165 174.948 174.700 0.140 0.000 1.094 52 T CA -0.036 62.155 62.100 0.151 0.000 1.088 52 T CB -0.033 68.900 68.868 0.108 0.000 0.934 52 T HN 0.655 nan 8.240 nan 0.000 0.497 53 D N 0.697 121.204 120.400 0.179 0.000 2.945 53 D HA -0.101 4.539 4.640 0.000 0.000 0.225 53 D C -0.708 175.676 176.300 0.139 0.000 1.158 53 D CA 0.527 54.625 54.000 0.163 0.000 0.805 53 D CB -1.331 39.548 40.800 0.132 0.000 1.098 53 D HN 0.463 nan 8.370 nan 0.000 0.426 54 I N 0.549 121.202 120.570 0.138 0.000 2.433 54 I HA 0.316 4.486 4.170 0.000 0.000 0.292 54 I C 0.668 176.871 176.117 0.143 0.000 1.001 54 I CA -0.558 60.834 61.300 0.152 0.000 1.119 54 I CB 1.867 39.920 38.000 0.089 0.000 1.289 54 I HN -0.016 nan 8.210 nan 0.000 0.438 55 S N 7.263 123.053 115.700 0.150 0.000 2.536 55 S HA 0.921 5.391 4.470 0.000 0.000 0.298 55 S C -0.531 174.155 174.600 0.144 0.000 1.083 55 S CA -0.795 57.465 58.200 0.100 0.000 0.995 55 S CB 2.738 65.950 63.200 0.020 0.000 1.058 55 S HN 0.639 nan 8.310 nan 0.000 0.488 56 M N 0.182 119.853 119.600 0.118 0.000 2.575 56 M HA 0.617 5.097 4.480 0.000 0.000 0.284 56 M C -1.103 175.253 176.300 0.094 0.000 1.253 56 M CA -0.770 54.616 55.300 0.143 0.000 0.861 56 M CB 2.138 34.851 32.600 0.188 0.000 1.733 56 M HN 0.677 nan 8.290 nan 0.000 0.462 57 S N 2.771 118.519 115.700 0.080 0.000 2.415 57 S HA 0.511 4.981 4.470 0.000 0.000 0.313 57 S C -0.053 174.590 174.600 0.072 0.000 1.067 57 S CA -0.823 57.410 58.200 0.055 0.000 1.099 57 S CB 0.168 63.382 63.200 0.024 0.000 0.991 57 S HN 0.693 nan 8.310 nan 0.000 0.491 58 M N 4.759 124.420 119.600 0.102 0.000 2.233 58 M HA 0.337 4.818 4.480 0.000 0.000 0.350 58 M C -2.049 174.298 176.300 0.077 0.000 1.176 58 M CA -2.150 53.233 55.300 0.139 0.000 1.150 58 M CB -0.462 32.256 32.600 0.196 0.000 1.530 58 M HN 0.459 nan 8.290 nan 0.000 0.459 59 P HA 0.186 nan 4.420 nan 0.000 0.272 59 P C -0.779 176.537 177.300 0.026 0.000 1.240 59 P CA -0.241 62.864 63.100 0.008 0.000 0.791 59 P CB 0.623 32.296 31.700 -0.044 0.000 0.978 60 K N 0.667 121.052 120.400 -0.025 0.000 2.326 60 K HA 0.194 4.514 4.320 0.000 0.000 0.275 60 K C -0.141 176.417 176.600 -0.070 0.000 1.018 60 K CA -0.032 56.142 56.287 -0.188 0.000 0.962 60 K CB -0.456 31.851 32.500 -0.321 0.000 0.953 60 K HN 0.319 nan 8.250 nan 0.000 0.475 61 F N -0.777 119.248 119.950 0.126 0.000 3.067 61 F HA -0.298 4.229 4.527 0.000 0.000 0.279 61 F C -0.149 175.636 175.800 -0.025 0.000 0.945 61 F CA -0.087 57.863 58.000 -0.084 0.000 0.948 61 F CB -2.119 36.827 39.000 -0.090 0.000 0.898 61 F HN 0.337 nan 8.300 nan 0.000 0.746 62 C N -0.486 118.920 119.300 0.176 0.000 3.171 62 C HA 0.838 5.298 4.460 0.000 0.000 0.308 62 C C -0.206 174.971 174.990 0.311 0.000 1.334 62 C CA -1.219 57.924 59.018 0.208 0.000 1.473 62 C CB 1.961 29.822 27.740 0.202 0.000 1.866 62 C HN 0.423 nan 8.230 nan 0.000 0.465 63 Y N -0.509 119.871 120.300 0.134 0.000 2.576 63 Y HA 0.775 5.324 4.550 -0.000 0.000 0.346 63 Y C -0.046 175.895 175.900 0.068 0.000 1.018 63 Y CA -1.029 57.138 58.100 0.113 0.000 1.050 63 Y CB 0.789 39.301 38.460 0.087 0.000 1.280 63 Y HN 0.804 nan 8.280 nan 0.000 0.474 64 G N 2.685 111.467 108.800 -0.031 0.000 2.320 64 G HA2 0.434 4.394 3.960 0.000 0.000 0.300 64 G HA3 0.434 4.394 3.960 0.000 0.000 0.300 64 G C -1.107 173.661 174.900 -0.220 0.000 1.126 64 G CA -1.067 43.862 45.100 -0.285 0.000 0.896 64 G HN 0.880 nan 8.290 nan 0.000 0.436 65 R N 3.313 123.582 120.500 -0.385 0.000 2.221 65 R HA 0.260 4.600 4.340 0.000 0.000 0.327 65 R C 0.100 176.323 176.300 -0.128 0.000 1.033 65 R CA -0.884 55.123 56.100 -0.155 0.000 0.887 65 R CB 0.464 30.661 30.300 -0.171 0.000 1.057 65 R HN 0.267 nan 8.270 nan 0.000 0.455 66 I N 4.436 124.969 120.570 -0.062 0.000 2.576 66 I HA 0.105 4.275 4.170 0.000 0.000 0.288 66 I C 0.456 176.537 176.117 -0.059 0.000 1.126 66 I CA 0.299 61.558 61.300 -0.069 0.000 1.362 66 I CB -0.333 37.636 38.000 -0.051 0.000 1.419 66 I HN 0.648 nan 8.210 nan 0.000 0.533 67 A N 9.495 132.271 122.820 -0.074 0.000 2.340 67 A HA 0.851 5.172 4.320 0.000 0.000 0.331 67 A C -2.531 175.015 177.584 -0.064 0.000 1.140 67 A CA -1.606 50.394 52.037 -0.062 0.000 0.801 67 A CB 1.033 19.992 19.000 -0.067 0.000 1.234 67 A HN 0.420 nan 8.150 nan 0.000 0.469 68 P HA 0.195 nan 4.420 nan 0.000 0.271 68 P C -0.556 176.706 177.300 -0.062 0.000 1.218 68 P CA -0.243 62.820 63.100 -0.062 0.000 0.780 68 P CB 0.423 32.089 31.700 -0.058 0.000 0.901 69 R N 1.724 122.185 120.500 -0.066 0.000 2.390 69 R HA 0.205 4.545 4.340 0.000 0.000 0.291 69 R C 1.328 177.596 176.300 -0.053 0.000 1.070 69 R CA 0.010 56.075 56.100 -0.058 0.000 1.014 69 R CB 0.314 30.580 30.300 -0.057 0.000 1.007 69 R HN 0.492 nan 8.270 nan 0.000 0.466 70 S N 1.809 117.483 115.700 -0.043 0.000 2.368 70 S HA -0.132 4.339 4.470 0.000 0.000 0.225 70 S C 1.860 176.437 174.600 -0.038 0.000 1.030 70 S CA 1.571 59.748 58.200 -0.039 0.000 0.999 70 S CB -0.086 63.096 63.200 -0.030 0.000 0.844 70 S HN 0.873 nan 8.310 nan 0.000 0.459 71 G N 1.490 110.273 108.800 -0.029 0.000 2.450 71 G HA2 -0.127 3.833 3.960 0.000 0.000 0.220 71 G HA3 -0.127 3.833 3.960 0.000 0.000 0.220 71 G C 1.305 176.186 174.900 -0.032 0.000 1.130 71 G CA 0.583 45.672 45.100 -0.019 0.000 0.760 71 G HN 0.426 nan 8.290 nan 0.000 0.557 72 L N 0.323 121.512 121.223 -0.056 0.000 2.127 72 L HA 0.001 4.341 4.340 0.000 0.000 0.203 72 L C 3.163 179.944 176.870 -0.148 0.000 1.080 72 L CA 0.833 55.602 54.840 -0.119 0.000 0.768 72 L CB -0.449 41.527 42.059 -0.137 0.000 0.924 72 L HN 0.164 nan 8.230 nan 0.000 0.444 73 S N 0.592 116.227 115.700 -0.107 0.000 2.365 73 S HA -0.211 4.259 4.470 0.000 0.000 0.225 73 S C 1.946 176.499 174.600 -0.080 0.000 1.039 73 S CA 1.453 59.597 58.200 -0.093 0.000 1.033 73 S CB -0.415 62.745 63.200 -0.067 0.000 0.887 73 S HN 0.288 nan 8.310 nan 0.000 0.447 74 L N 0.668 121.854 121.223 -0.061 0.000 2.265 74 L HA -0.056 4.284 4.340 0.000 0.000 0.215 74 L C 1.978 178.819 176.870 -0.047 0.000 1.117 74 L CA 1.080 55.894 54.840 -0.044 0.000 0.782 74 L CB -0.259 41.783 42.059 -0.029 0.000 0.914 74 L HN 0.216 nan 8.230 nan 0.000 0.441 75 K N -0.486 119.872 120.400 -0.071 0.000 2.404 75 K HA 0.190 4.510 4.320 0.000 0.000 0.194 75 K C 1.041 177.575 176.600 -0.111 0.000 1.023 75 K CA 0.554 56.797 56.287 -0.074 0.000 1.094 75 K CB 0.529 32.984 32.500 -0.075 0.000 0.841 75 K HN 0.305 nan 8.250 nan 0.000 0.523 76 G N 1.736 110.464 108.800 -0.120 0.000 2.130 76 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 76 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 76 G C -0.175 174.622 174.900 -0.170 0.000 0.999 76 G CA -0.526 44.505 45.100 -0.116 0.000 0.686 76 G HN 0.123 nan 8.290 nan 0.000 0.515 77 I N 2.026 122.452 120.570 -0.240 0.000 2.307 77 I HA 0.381 4.551 4.170 0.000 0.000 0.287 77 I C -0.297 175.706 176.117 -0.190 0.000 1.054 77 I CA -0.990 60.129 61.300 -0.302 0.000 1.218 77 I CB 0.620 38.276 38.000 -0.573 0.000 1.398 77 I HN -0.012 nan 8.210 nan 0.000 0.475 78 D N 5.636 125.954 120.400 -0.136 0.000 2.387 78 D HA 0.460 5.100 4.640 0.000 0.000 0.255 78 D C 0.177 176.427 176.300 -0.085 0.000 1.081 78 D CA -0.352 53.591 54.000 -0.095 0.000 0.994 78 D CB 2.416 43.173 40.800 -0.072 0.000 1.127 78 D HN 0.135 nan 8.370 nan 0.000 0.513 79 I N 1.119 121.649 120.570 -0.066 0.000 2.321 79 I HA 0.274 4.444 4.170 0.000 0.000 0.291 79 I C 0.930 177.019 176.117 -0.047 0.000 0.998 79 I CA -0.420 60.846 61.300 -0.057 0.000 1.227 79 I CB 0.753 38.722 38.000 -0.051 0.000 1.368 79 I HN 0.194 nan 8.210 nan 0.000 0.466 80 G N 3.592 112.364 108.800 -0.047 0.000 2.395 80 G HA2 0.496 4.456 3.960 0.000 0.000 0.283 80 G HA3 0.496 4.456 3.960 0.000 0.000 0.283 80 G C 0.677 175.552 174.900 -0.041 0.000 1.178 80 G CA 0.374 45.449 45.100 -0.041 0.000 0.837 80 G HN 0.965 nan 8.290 nan 0.000 0.518 81 G N 1.302 110.079 108.800 -0.037 0.000 2.629 81 G HA2 0.198 4.158 3.960 0.000 0.000 0.313 81 G HA3 0.198 4.158 3.960 0.000 0.000 0.313 81 G C 1.381 176.263 174.900 -0.029 0.000 1.217 81 G CA 1.746 46.821 45.100 -0.040 0.000 0.994 81 G HN 2.648 nan 8.290 nan 0.000 0.549 82 G N -2.981 105.797 108.800 -0.038 0.000 2.134 82 G HA2 0.122 4.082 3.960 0.000 0.000 0.209 82 G HA3 0.122 4.082 3.960 0.000 0.000 0.209 82 G C 0.211 175.131 174.900 0.035 0.000 0.993 82 G CA 0.731 45.821 45.100 -0.017 0.000 0.669 82 G HN 1.824 nan 8.290 nan 0.000 0.519 83 V N 3.026 122.949 119.914 0.015 0.000 2.334 83 V HA 0.392 4.512 4.120 0.000 0.000 0.267 83 V C 0.596 176.710 176.094 0.032 0.000 1.040 83 V CA -0.810 61.537 62.300 0.078 0.000 0.866 83 V CB 1.081 32.849 31.823 -0.092 0.000 1.019 83 V HN 0.276 nan 8.190 nan 0.000 0.468 84 I N 4.292 124.938 120.570 0.126 0.000 2.291 84 I HA 0.279 4.449 4.170 0.000 0.000 0.292 84 I C 0.600 176.820 176.117 0.171 0.000 1.064 84 I CA -0.226 61.112 61.300 0.064 0.000 1.269 84 I CB 0.413 38.459 38.000 0.075 0.000 1.418 84 I HN 0.518 nan 8.210 nan 0.000 0.485 85 D N 5.363 125.837 120.400 0.123 0.000 2.382 85 D HA -0.030 4.610 4.640 0.000 0.000 0.240 85 D C 1.156 177.582 176.300 0.209 0.000 1.146 85 D CA -0.065 54.032 54.000 0.161 0.000 0.897 85 D CB 1.652 42.517 40.800 0.108 0.000 1.197 85 D HN 0.535 nan 8.370 nan 0.000 0.432 86 E N 0.481 120.798 120.200 0.195 0.000 2.160 86 E HA -0.214 4.136 4.350 0.000 0.000 0.195 86 E C 0.171 176.842 176.600 0.118 0.000 0.991 86 E CA 1.049 57.549 56.400 0.166 0.000 0.810 86 E CB 0.232 30.026 29.700 0.158 0.000 0.742 86 E HN 0.423 nan 8.360 nan 0.000 0.466 87 D N -1.080 119.383 120.400 0.104 0.000 2.643 87 D HA -0.048 4.592 4.640 0.000 0.000 0.244 87 D C -0.732 175.639 176.300 0.118 0.000 1.257 87 D CA -0.537 53.507 54.000 0.073 0.000 0.831 87 D CB -0.871 39.943 40.800 0.023 0.000 1.043 87 D HN 0.084 nan 8.370 nan 0.000 0.488 88 Y N 1.812 122.134 120.300 0.036 0.000 2.383 88 Y HA 0.347 4.897 4.550 -0.001 0.000 0.344 88 Y C 0.531 176.457 175.900 0.042 0.000 0.986 88 Y CA -0.685 57.436 58.100 0.036 0.000 1.175 88 Y CB 0.794 39.280 38.460 0.043 0.000 1.152 88 Y HN -0.156 nan 8.280 nan 0.000 0.511 89 R N 4.149 124.361 120.500 -0.481 0.000 2.577 89 R HA 0.283 4.623 4.340 0.000 0.000 0.344 89 R C 0.506 176.514 176.300 -0.487 0.000 1.037 89 R CA 0.201 56.090 56.100 -0.352 0.000 1.102 89 R CB 0.490 30.693 30.300 -0.162 0.000 1.313 89 R HN 0.813 nan 8.270 nan 0.000 0.561 90 G N 0.676 108.845 108.800 -1.052 0.000 2.537 90 G HA2 0.024 3.984 3.960 0.000 0.000 0.297 90 G HA3 0.024 3.984 3.960 0.000 0.000 0.297 90 G C -0.180 174.563 174.900 -0.260 0.000 1.310 90 G CA -0.488 44.234 45.100 -0.630 0.000 1.027 90 G HN 0.060 nan 8.290 nan 0.000 0.505 91 N N -0.115 118.597 118.700 0.020 0.000 2.440 91 N HA -0.026 4.714 4.740 0.000 0.000 0.265 91 N C 0.151 175.829 175.510 0.280 0.000 1.239 91 N CA 0.054 53.191 53.050 0.144 0.000 0.909 91 N CB 0.165 38.736 38.487 0.140 0.000 1.066 91 N HN 0.239 nan 8.380 nan 0.000 0.474 92 I N 2.479 123.198 120.570 0.249 0.000 2.436 92 I HA 0.148 4.318 4.170 0.000 0.000 0.289 92 I C 1.318 177.517 176.117 0.137 0.000 1.083 92 I CA -0.232 61.206 61.300 0.231 0.000 1.372 92 I CB 0.707 38.805 38.000 0.163 0.000 1.408 92 I HN 0.400 nan 8.210 nan 0.000 0.516 93 G N 5.337 114.192 108.800 0.090 0.000 2.417 93 G HA2 0.623 4.583 3.960 0.000 0.000 0.334 93 G HA3 0.623 4.583 3.960 0.000 0.000 0.334 93 G C -1.034 173.861 174.900 -0.007 0.000 1.150 93 G CA -0.395 44.730 45.100 0.043 0.000 0.923 93 G HN 0.331 nan 8.290 nan 0.000 0.485 94 V N 2.447 122.344 119.914 -0.029 0.000 2.376 94 V HA 0.278 4.398 4.120 0.000 0.000 0.287 94 V C 0.023 176.074 176.094 -0.072 0.000 1.015 94 V CA -0.537 61.733 62.300 -0.049 0.000 0.834 94 V CB 1.305 33.101 31.823 -0.044 0.000 1.001 94 V HN 0.623 nan 8.190 nan 0.000 0.428 95 I N 6.232 126.763 120.570 -0.065 0.000 2.406 95 I HA 0.209 4.379 4.170 0.000 0.000 0.293 95 I C -0.163 175.915 176.117 -0.065 0.000 1.101 95 I CA 0.196 61.456 61.300 -0.067 0.000 1.334 95 I CB 0.293 38.260 38.000 -0.055 0.000 1.421 95 I HN 0.356 nan 8.210 nan 0.000 0.513 96 L N 7.894 129.075 121.223 -0.069 0.000 2.264 96 L HA 0.471 4.811 4.340 0.000 0.000 0.289 96 L C -0.147 176.690 176.870 -0.054 0.000 1.044 96 L CA -0.492 54.311 54.840 -0.062 0.000 0.807 96 L CB 1.102 43.140 42.059 -0.035 0.000 1.192 96 L HN 0.506 nan 8.230 nan 0.000 0.425 97 I N 3.484 124.013 120.570 -0.068 0.000 2.297 97 I HA 0.140 4.310 4.170 0.000 0.000 0.291 97 I C 0.285 176.356 176.117 -0.077 0.000 1.033 97 I CA -0.350 60.916 61.300 -0.057 0.000 1.253 97 I CB 0.993 38.961 38.000 -0.053 0.000 1.396 97 I HN 0.493 nan 8.210 nan 0.000 0.476 98 N N 6.149 124.821 118.700 -0.047 0.000 2.508 98 N HA 0.077 4.817 4.740 0.000 0.000 0.253 98 N C 0.081 175.567 175.510 -0.041 0.000 1.145 98 N CA 0.165 53.184 53.050 -0.052 0.000 0.973 98 N CB 0.135 38.637 38.487 0.026 0.000 1.305 98 N HN 0.408 nan 8.380 nan 0.000 0.506 99 N N 1.331 119.992 118.700 -0.065 0.000 2.295 99 N HA 0.123 4.863 4.740 0.000 0.000 0.221 99 N C 0.573 176.059 175.510 -0.039 0.000 1.129 99 N CA -0.080 52.943 53.050 -0.045 0.000 0.836 99 N CB 0.594 39.052 38.487 -0.049 0.000 1.040 99 N HN 0.524 nan 8.380 nan 0.000 0.494 100 G N 0.163 108.940 108.800 -0.038 0.000 2.531 100 G HA2 0.185 4.145 3.960 0.000 0.000 0.281 100 G HA3 0.185 4.145 3.960 0.000 0.000 0.281 100 G C 0.893 175.795 174.900 0.004 0.000 1.382 100 G CA -0.167 44.922 45.100 -0.019 0.000 1.045 100 G HN -0.029 nan 8.290 nan 0.000 0.533 101 K N -1.393 119.016 120.400 0.015 0.000 2.348 101 K HA 0.182 4.502 4.320 0.000 0.000 0.194 101 K C 0.347 176.967 176.600 0.033 0.000 1.052 101 K CA 0.067 56.366 56.287 0.020 0.000 1.004 101 K CB 0.195 32.705 32.500 0.015 0.000 0.873 101 K HN 0.322 nan 8.250 nan 0.000 0.523 102 C N 1.888 121.217 119.300 0.049 0.000 2.365 102 C HA 0.362 4.822 4.460 0.000 0.000 0.349 102 C C 0.718 175.765 174.990 0.095 0.000 1.191 102 C CA -0.766 58.291 59.018 0.066 0.000 2.114 102 C CB 1.204 28.988 27.740 0.073 0.000 2.367 102 C HN 0.274 nan 8.230 nan 0.000 0.530 103 T N 2.644 117.250 114.554 0.086 0.000 2.871 103 T HA 0.076 4.426 4.350 0.000 0.000 0.296 103 T C -0.535 174.261 174.700 0.159 0.000 0.998 103 T CA 0.736 62.898 62.100 0.102 0.000 1.162 103 T CB -0.264 68.641 68.868 0.061 0.000 0.947 103 T HN 0.459 nan 8.240 nan 0.000 0.536 104 F N 4.019 123.984 119.950 0.025 0.000 2.415 104 F HA 0.413 4.941 4.527 0.001 0.000 0.348 104 F C 0.239 176.066 175.800 0.045 0.000 1.119 104 F CA -1.222 56.794 58.000 0.028 0.000 1.069 104 F CB 0.759 39.770 39.000 0.019 0.000 1.124 104 F HN 0.482 nan 8.300 nan 0.000 0.472 105 N N 4.030 122.337 118.700 -0.654 0.000 2.421 105 N HA 0.537 5.277 4.740 0.000 0.000 0.285 105 N C -1.559 173.589 175.510 -0.603 0.000 1.027 105 N CA -0.607 52.176 53.050 -0.444 0.000 0.918 105 N CB 1.922 40.259 38.487 -0.249 0.000 1.152 105 N HN 0.274 nan 8.380 nan 0.000 0.485 106 V N 2.675 122.462 119.914 -0.211 0.000 2.357 106 V HA 0.376 4.496 4.120 0.000 0.000 0.284 106 V C -0.285 175.835 176.094 0.043 0.000 1.018 106 V CA -0.965 61.309 62.300 -0.042 0.000 0.841 106 V CB 0.939 32.867 31.823 0.176 0.000 0.991 106 V HN 0.658 nan 8.190 nan 0.000 0.437 107 N N 1.928 120.636 118.700 0.014 0.000 2.489 107 N HA 0.349 5.089 4.740 0.000 0.000 0.284 107 N C 0.087 175.635 175.510 0.064 0.000 1.158 107 N CA -0.481 52.584 53.050 0.026 0.000 0.965 107 N CB 1.366 39.850 38.487 -0.004 0.000 1.195 107 N HN 0.565 nan 8.380 nan 0.000 0.506 108 T N 0.618 115.194 114.554 0.036 0.000 2.831 108 T HA 0.306 4.656 4.350 0.000 0.000 0.291 108 T C 1.273 175.988 174.700 0.025 0.000 0.981 108 T CA 1.039 63.149 62.100 0.017 0.000 1.174 108 T CB -0.074 68.767 68.868 -0.044 0.000 0.929 108 T HN 0.752 nan 8.240 nan 0.000 0.532 109 G N 3.444 112.281 108.800 0.062 0.000 2.179 109 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 109 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 109 G C -0.251 174.777 174.900 0.212 0.000 0.990 109 G CA -0.540 44.607 45.100 0.078 0.000 0.646 109 G HN 0.659 nan 8.290 nan 0.000 0.517 110 D N 0.536 121.051 120.400 0.192 0.000 2.350 110 D HA 0.357 4.997 4.640 0.000 0.000 0.249 110 D C 0.845 177.262 176.300 0.194 0.000 1.119 110 D CA -0.250 53.863 54.000 0.187 0.000 0.886 110 D CB 0.748 41.616 40.800 0.114 0.000 1.195 110 D HN 0.292 nan 8.370 nan 0.000 0.437 111 R N 2.697 123.261 120.500 0.106 0.000 2.449 111 R HA 0.101 4.442 4.340 0.000 0.000 0.296 111 R C 0.851 177.103 176.300 -0.080 0.000 1.047 111 R CA 0.099 56.084 56.100 -0.192 0.000 1.018 111 R CB 0.146 30.325 30.300 -0.202 0.000 0.962 111 R HN 0.617 nan 8.270 nan 0.000 0.428 112 I N 0.335 120.833 120.570 -0.120 0.000 4.323 112 I HA 0.451 4.621 4.170 0.000 0.000 0.328 112 I C 0.105 176.180 176.117 -0.071 0.000 1.310 112 I CA -0.225 61.054 61.300 -0.034 0.000 1.186 112 I CB 0.731 38.734 38.000 0.006 0.000 1.130 112 I HN 0.487 nan 8.210 nan 0.000 0.411 113 A N 1.780 124.526 122.820 -0.124 0.000 2.522 113 A HA 0.565 4.885 4.320 0.000 0.000 0.291 113 A C -1.742 175.762 177.584 -0.133 0.000 1.039 113 A CA -0.713 51.258 52.037 -0.110 0.000 0.643 113 A CB 0.804 19.751 19.000 -0.087 0.000 1.310 113 A HN 0.347 nan 8.150 nan 0.000 0.436 114 Q N 0.597 120.334 119.800 -0.105 0.000 2.331 114 Q HA 0.711 5.051 4.340 0.000 0.000 0.267 114 Q C -1.172 174.771 176.000 -0.096 0.000 1.006 114 Q CA -0.820 54.928 55.803 -0.093 0.000 0.818 114 Q CB 2.106 30.795 28.738 -0.082 0.000 1.276 114 Q HN 0.760 nan 8.270 nan 0.000 0.450 115 L N 4.096 125.264 121.223 -0.091 0.000 2.290 115 L HA 0.456 4.796 4.340 0.000 0.000 0.284 115 L C -1.269 175.472 176.870 -0.215 0.000 1.078 115 L CA -0.146 54.584 54.840 -0.184 0.000 0.815 115 L CB 0.667 42.587 42.059 -0.232 0.000 1.162 115 L HN 0.707 nan 8.230 nan 0.000 0.435 116 I N 5.826 126.224 120.570 -0.287 0.000 2.382 116 I HA 0.205 4.375 4.170 0.000 0.000 0.286 116 I C -1.049 174.861 176.117 -0.346 0.000 1.002 116 I CA -0.684 60.480 61.300 -0.227 0.000 1.135 116 I CB 0.998 38.909 38.000 -0.148 0.000 1.288 116 I HN 0.460 nan 8.210 nan 0.000 0.448 117 Y N 5.395 125.660 120.300 -0.058 0.000 2.584 117 Y HA 0.194 4.744 4.550 0.000 0.000 0.351 117 Y C 0.467 176.296 175.900 -0.119 0.000 1.030 117 Y CA -0.146 57.904 58.100 -0.083 0.000 1.332 117 Y CB 0.173 38.634 38.460 0.002 0.000 1.148 117 Y HN 0.437 nan 8.280 nan 0.000 0.528 118 Q N 4.524 124.238 119.800 -0.144 0.000 2.347 118 Q HA 0.352 4.692 4.340 0.000 0.000 0.262 118 Q C -0.325 175.679 176.000 0.006 0.000 0.980 118 Q CA -0.792 54.922 55.803 -0.149 0.000 0.867 118 Q CB 1.548 30.037 28.738 -0.416 0.000 1.242 118 Q HN 0.617 nan 8.270 nan 0.000 0.453 119 R N 3.180 123.711 120.500 0.053 0.000 2.449 119 R HA 0.284 4.624 4.340 0.000 0.000 0.296 119 R C 0.365 176.723 176.300 0.095 0.000 1.047 119 R CA 0.313 56.462 56.100 0.081 0.000 1.018 119 R CB -0.182 30.151 30.300 0.055 0.000 0.962 119 R HN 0.582 nan 8.270 nan 0.000 0.428 120 I N -1.047 119.580 120.570 0.095 0.000 3.294 120 I HA 0.578 4.748 4.170 0.000 0.000 0.311 120 I C -1.268 174.848 176.117 -0.002 0.000 1.111 120 I CA -1.445 59.897 61.300 0.070 0.000 0.976 120 I CB 1.923 39.985 38.000 0.104 0.000 1.260 120 I HN 0.403 nan 8.210 nan 0.000 0.474 121 Y N 1.560 121.753 120.300 -0.178 0.000 2.477 121 Y HA 0.584 5.134 4.550 0.000 0.000 0.347 121 Y C -1.983 173.859 175.900 -0.097 0.000 0.981 121 Y CA -1.564 56.432 58.100 -0.173 0.000 1.033 121 Y CB 1.838 40.251 38.460 -0.078 0.000 1.245 121 Y HN 0.430 nan 8.280 nan 0.000 0.455 122 Y N 6.424 126.580 120.300 -0.240 0.000 2.915 122 Y HA 0.405 4.955 4.550 -0.000 0.000 0.350 122 Y C -2.199 173.386 175.900 -0.524 0.000 1.061 122 Y CA -3.176 54.767 58.100 -0.261 0.000 1.179 122 Y CB -0.308 38.177 38.460 0.041 0.000 1.180 122 Y HN 0.429 nan 8.280 nan 0.000 0.605 123 P HA 0.128 nan 4.420 nan 0.000 0.274 123 P C -0.185 177.020 177.300 -0.159 0.000 1.237 123 P CA -0.322 62.466 63.100 -0.519 0.000 0.793 123 P CB 1.494 32.920 31.700 -0.457 0.000 0.977 124 E N 1.091 121.252 120.200 -0.066 0.000 2.338 124 E HA 0.245 4.595 4.350 0.000 0.000 0.272 124 E C -0.182 176.408 176.600 -0.017 0.000 1.029 124 E CA -0.313 56.072 56.400 -0.024 0.000 0.872 124 E CB 0.631 30.333 29.700 0.003 0.000 1.015 124 E HN 0.397 nan 8.360 nan 0.000 0.417 125 L N 2.573 123.787 121.223 -0.015 0.000 2.257 125 L HA 0.260 4.600 4.340 0.000 0.000 0.290 125 L C 0.593 177.464 176.870 0.001 0.000 1.044 125 L CA -0.238 54.599 54.840 -0.006 0.000 0.810 125 L CB 0.759 42.812 42.059 -0.010 0.000 1.193 125 L HN 0.378 nan 8.230 nan 0.000 0.425 126 E N 4.223 124.428 120.200 0.008 0.000 2.114 126 E HA 0.134 4.484 4.350 0.000 0.000 0.266 126 E C -0.629 175.976 176.600 0.008 0.000 0.896 126 E CA -0.526 55.879 56.400 0.008 0.000 0.750 126 E CB 1.264 30.972 29.700 0.013 0.000 1.121 126 E HN 0.506 nan 8.360 nan 0.000 0.413 127 E N 3.349 123.552 120.200 0.005 0.000 2.376 127 E HA 0.121 4.471 4.350 0.000 0.000 0.266 127 E C -0.395 176.209 176.600 0.006 0.000 1.009 127 E CA -0.239 56.164 56.400 0.005 0.000 0.902 127 E CB 0.838 30.539 29.700 0.002 0.000 0.972 127 E HN 0.358 nan 8.360 nan 0.000 0.439 128 V N 1.263 121.181 119.914 0.006 0.000 3.113 128 V HA 0.256 4.376 4.120 0.000 0.000 0.316 128 V C 0.890 176.987 176.094 0.005 0.000 1.125 128 V CA -0.744 61.560 62.300 0.007 0.000 1.026 128 V CB 1.718 33.546 31.823 0.008 0.000 1.080 128 V HN 0.834 nan 8.190 nan 0.000 0.444 129 Q N 1.110 120.913 119.800 0.005 0.000 2.083 129 Q HA 0.142 4.482 4.340 0.000 0.000 0.198 129 Q C 0.736 176.739 176.000 0.004 0.000 0.969 129 Q CA 1.448 57.253 55.803 0.004 0.000 0.838 129 Q CB 0.274 29.015 28.738 0.004 0.000 0.900 129 Q HN 1.151 nan 8.270 nan 0.000 0.436 130 S N -2.706 112.997 115.700 0.005 0.000 2.547 130 S HA 0.370 4.840 4.470 0.000 0.000 0.270 130 S C -0.087 174.516 174.600 0.006 0.000 1.150 130 S CA -0.983 57.220 58.200 0.005 0.000 0.850 130 S CB 0.726 63.929 63.200 0.004 0.000 1.118 130 S HN 0.185 nan 8.310 nan 0.000 0.461 131 L N 1.055 122.282 121.223 0.007 0.000 2.185 131 L HA 0.509 4.849 4.340 0.000 0.000 0.202 131 L C 0.115 176.989 176.870 0.007 0.000 1.234 131 L CA 0.222 55.067 54.840 0.008 0.000 1.175 131 L CB -0.461 41.603 42.059 0.009 0.000 1.136 131 L HN 0.909 nan 8.230 nan 0.000 0.643 132 D N 0.000 120.404 120.400 0.006 0.000 6.856 132 D HA 0.000 4.640 4.640 0.000 0.000 0.175 132 D CA 0.000 54.003 54.000 0.005 0.000 0.868 132 D CB 0.000 40.803 40.800 0.005 0.000 0.688 132 D HN 0.000 nan 8.370 nan 0.000 0.683