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 1ifg_1_A DATA FIRST_RESID 6 DATA SEQUENCE PLEKIAPYPQ AEKGMKRQVI QLTPQEDEST LKVELLIGQT LEVDcNLHRL DATA SEQUENCE GGKLENKTLE GWGYDYYVFD KVSSPVSTMM AcPDGKKEKK FVTAYLGDAG DATA SEQUENCE MLRYNSKLPI VVYTPDNVDV KYRVGKAEEK IDNAVVR 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.289 177.300 -0.018 0.000 1.155 6 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 6 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 7 L N 1.455 122.660 121.223 -0.030 0.000 2.093 7 L HA -0.095 4.245 4.340 0.001 0.000 0.208 7 L C 1.592 178.486 176.870 0.040 0.000 1.085 7 L CA 2.045 56.869 54.840 -0.026 0.000 0.755 7 L CB -0.323 41.684 42.059 -0.086 0.000 0.904 7 L HN 0.489 nan 8.230 nan 0.000 0.435 8 E N -0.287 119.925 120.200 0.020 0.000 2.331 8 E HA -0.232 4.118 4.350 0.001 0.000 0.199 8 E C 1.985 178.572 176.600 -0.021 0.000 1.008 8 E CA 0.775 57.173 56.400 -0.004 0.000 0.843 8 E CB -0.346 29.349 29.700 -0.009 0.000 0.761 8 E HN 0.419 nan 8.360 nan 0.000 0.507 9 K N 0.217 120.618 120.400 0.002 0.000 2.365 9 K HA -0.043 4.277 4.320 0.001 0.000 0.199 9 K C 1.474 178.088 176.600 0.023 0.000 1.045 9 K CA 0.718 57.013 56.287 0.013 0.000 0.962 9 K CB 0.121 32.630 32.500 0.016 0.000 0.759 9 K HN 0.184 nan 8.250 nan 0.000 0.469 10 I N 0.151 120.736 120.570 0.026 0.000 2.685 10 I HA 0.071 4.242 4.170 0.001 0.000 0.251 10 I C 0.638 176.709 176.117 -0.077 0.000 1.102 10 I CA 0.143 61.483 61.300 0.067 0.000 1.442 10 I CB 0.506 38.587 38.000 0.136 0.000 1.194 10 I HN 0.025 nan 8.210 nan 0.000 0.448 11 A N 0.399 123.073 122.820 -0.244 0.000 2.608 11 A HA 0.514 4.835 4.320 0.001 0.000 0.292 11 A C -2.580 174.596 177.584 -0.680 0.000 1.066 11 A CA -0.795 50.663 52.037 -0.965 0.000 0.676 11 A CB 0.674 18.945 19.000 -1.215 0.000 1.277 11 A HN -0.084 nan 8.150 nan 0.000 0.413 12 P HA 0.198 nan 4.420 nan 0.000 0.230 12 P C -0.871 176.230 177.300 -0.333 0.000 1.791 12 P CA 0.260 63.134 63.100 -0.376 0.000 1.020 12 P CB -0.882 30.674 31.700 -0.239 0.000 1.977 13 Y N 1.813 121.967 120.300 -0.244 0.000 2.597 13 Y HA 0.098 4.648 4.550 0.001 0.000 0.336 13 Y C -1.142 174.673 175.900 -0.141 0.000 1.216 13 Y CA -1.677 56.301 58.100 -0.204 0.000 1.463 13 Y CB -0.970 37.417 38.460 -0.121 0.000 1.303 13 Y HN 0.266 nan 8.280 nan 0.000 0.576 14 P HA -0.020 nan 4.420 nan 0.000 0.268 14 P C -0.644 176.704 177.300 0.080 0.000 1.208 14 P CA -0.180 62.874 63.100 -0.077 0.000 0.777 14 P CB 0.543 32.081 31.700 -0.270 0.000 0.875 15 Q N 0.678 120.510 119.800 0.053 0.000 2.306 15 Q HA 0.431 4.771 4.340 0.001 0.000 0.241 15 Q C -0.000 176.088 176.000 0.146 0.000 0.948 15 Q CA -0.333 55.533 55.803 0.106 0.000 0.886 15 Q CB 0.945 29.714 28.738 0.050 0.000 1.227 15 Q HN 0.514 nan 8.270 nan 0.000 0.457 16 A N 2.642 125.593 122.820 0.219 0.000 2.477 16 A HA 0.122 4.443 4.320 0.001 0.000 0.246 16 A C 0.282 177.930 177.584 0.108 0.000 1.078 16 A CA -0.146 52.035 52.037 0.241 0.000 0.770 16 A CB 0.124 19.266 19.000 0.237 0.000 1.011 16 A HN 0.677 nan 8.150 nan 0.000 0.494 17 E N 1.339 121.584 120.200 0.075 0.000 2.569 17 E HA 0.105 4.456 4.350 0.001 0.000 0.258 17 E C 0.217 176.848 176.600 0.051 0.000 1.390 17 E CA -0.568 55.857 56.400 0.042 0.000 1.049 17 E CB 0.295 30.011 29.700 0.025 0.000 1.009 17 E HN 0.657 nan 8.360 nan 0.000 0.580 18 K N 0.562 120.984 120.400 0.037 0.000 2.401 18 K HA 0.038 4.359 4.320 0.001 0.000 0.278 18 K C 0.621 177.247 176.600 0.043 0.000 1.018 18 K CA 0.629 56.937 56.287 0.036 0.000 0.981 18 K CB 0.581 33.096 32.500 0.025 0.000 0.933 18 K HN 0.751 nan 8.250 nan 0.000 0.477 19 G N 2.202 111.028 108.800 0.044 0.000 2.168 19 G HA2 -0.273 3.687 3.960 0.001 0.000 0.263 19 G HA3 -0.273 3.687 3.960 0.001 0.000 0.263 19 G C -0.096 174.843 174.900 0.066 0.000 0.977 19 G CA 0.756 45.885 45.100 0.048 0.000 0.659 19 G HN 0.600 nan 8.290 nan 0.000 0.533 20 M N -0.744 118.904 119.600 0.079 0.000 2.727 20 M HA 0.638 5.119 4.480 0.001 0.000 0.300 20 M C -0.082 176.282 176.300 0.107 0.000 1.246 20 M CA -0.898 54.468 55.300 0.110 0.000 0.835 20 M CB 2.456 35.142 32.600 0.143 0.000 1.755 20 M HN 0.268 nan 8.290 nan 0.000 0.473 21 K N 0.632 121.099 120.400 0.113 0.000 2.502 21 K HA 0.607 4.927 4.320 0.001 0.000 0.257 21 K C -1.531 175.072 176.600 0.005 0.000 0.938 21 K CA -1.021 55.304 56.287 0.062 0.000 0.819 21 K CB 2.660 35.178 32.500 0.030 0.000 1.333 21 K HN 0.674 nan 8.250 nan 0.000 0.434 22 R N 2.193 122.637 120.500 -0.094 0.000 2.221 22 R HA 0.149 4.489 4.340 0.001 0.000 0.327 22 R C -0.843 175.296 176.300 -0.269 0.000 1.033 22 R CA -0.226 55.655 56.100 -0.366 0.000 0.887 22 R CB 0.983 31.052 30.300 -0.385 0.000 1.057 22 R HN 0.663 nan 8.270 nan 0.000 0.455 23 Q N 3.114 122.739 119.800 -0.292 0.000 2.333 23 Q HA 0.425 4.765 4.340 0.001 0.000 0.267 23 Q C -1.091 174.769 176.000 -0.233 0.000 1.012 23 Q CA -1.030 54.658 55.803 -0.190 0.000 0.824 23 Q CB 2.908 31.578 28.738 -0.113 0.000 1.290 23 Q HN 0.301 nan 8.270 nan 0.000 0.449 24 V N 3.310 123.104 119.914 -0.201 0.000 2.604 24 V HA 0.522 4.642 4.120 0.001 0.000 0.305 24 V C -0.420 175.549 176.094 -0.208 0.000 1.043 24 V CA -0.693 61.469 62.300 -0.229 0.000 0.888 24 V CB 1.963 33.645 31.823 -0.236 0.000 0.995 24 V HN 0.685 nan 8.190 nan 0.000 0.429 25 I N 3.663 124.067 120.570 -0.278 0.000 2.390 25 I HA 0.374 4.544 4.170 0.001 0.000 0.283 25 I C -0.567 175.353 176.117 -0.328 0.000 1.016 25 I CA -0.524 60.543 61.300 -0.389 0.000 1.151 25 I CB 1.732 39.311 38.000 -0.702 0.000 1.293 25 I HN 0.547 nan 8.210 nan 0.000 0.458 26 Q N 7.251 126.916 119.800 -0.224 0.000 2.398 26 Q HA 0.475 4.816 4.340 0.001 0.000 0.251 26 Q C -1.162 174.745 176.000 -0.155 0.000 0.999 26 Q CA -0.218 55.480 55.803 -0.175 0.000 0.874 26 Q CB 0.974 29.646 28.738 -0.110 0.000 1.215 26 Q HN 0.579 nan 8.270 nan 0.000 0.470 27 L N 2.483 123.573 121.223 -0.223 0.000 2.436 27 L HA 0.422 4.762 4.340 0.001 0.000 0.265 27 L C 0.652 177.495 176.870 -0.044 0.000 1.168 27 L CA -0.507 54.209 54.840 -0.206 0.000 0.815 27 L CB 0.898 42.608 42.059 -0.583 0.000 1.109 27 L HN 0.681 nan 8.230 nan 0.000 0.462 28 T N -0.380 114.228 114.554 0.091 0.000 2.882 28 T HA 0.408 4.758 4.350 0.001 0.000 0.287 28 T C -2.456 172.359 174.700 0.192 0.000 0.992 28 T CA -2.009 60.158 62.100 0.113 0.000 1.076 28 T CB 1.240 70.172 68.868 0.106 0.000 0.961 28 T HN 0.353 nan 8.240 nan 0.000 0.490 29 P HA 0.182 nan 4.420 nan 0.000 0.271 29 P C -0.851 176.502 177.300 0.088 0.000 1.226 29 P CA -0.169 63.008 63.100 0.129 0.000 0.765 29 P CB 0.692 32.435 31.700 0.071 0.000 0.835 30 Q N 2.030 121.864 119.800 0.055 0.000 2.445 30 Q HA 0.243 4.584 4.340 0.001 0.000 0.281 30 Q C 1.238 177.214 176.000 -0.041 0.000 1.101 30 Q CA -0.925 54.854 55.803 -0.039 0.000 0.833 30 Q CB 0.900 29.533 28.738 -0.176 0.000 1.416 30 Q HN 0.345 nan 8.270 nan 0.000 0.451 31 E N 0.882 121.053 120.200 -0.048 0.000 2.023 31 E HA -0.148 4.203 4.350 0.001 0.000 0.196 31 E C -0.073 176.503 176.600 -0.041 0.000 1.003 31 E CA 1.423 57.802 56.400 -0.034 0.000 0.809 31 E CB 0.180 29.861 29.700 -0.032 0.000 0.755 31 E HN 0.512 nan 8.360 nan 0.000 0.449 32 D N 0.090 120.448 120.400 -0.069 0.000 2.456 32 D HA 0.097 4.737 4.640 0.001 0.000 0.287 32 D C 0.145 176.382 176.300 -0.105 0.000 1.186 32 D CA -0.059 53.903 54.000 -0.064 0.000 0.916 32 D CB 0.217 40.986 40.800 -0.051 0.000 1.029 32 D HN -0.056 nan 8.370 nan 0.000 0.498 33 E N 0.273 120.418 120.200 -0.091 0.000 2.338 33 E HA -0.123 4.228 4.350 0.001 0.000 0.197 33 E C 1.442 178.034 176.600 -0.015 0.000 1.007 33 E CA 0.323 56.658 56.400 -0.108 0.000 0.849 33 E CB 0.289 30.039 29.700 0.082 0.000 0.774 33 E HN 0.230 nan 8.360 nan 0.000 0.506 34 S N 0.399 116.098 115.700 -0.001 0.000 2.474 34 S HA -0.094 4.376 4.470 0.001 0.000 0.235 34 S C 1.931 176.535 174.600 0.006 0.000 0.997 34 S CA 1.524 59.735 58.200 0.018 0.000 0.949 34 S CB -0.118 63.091 63.200 0.015 0.000 0.766 34 S HN 0.424 nan 8.310 nan 0.000 0.517 35 T N -1.011 113.528 114.554 -0.024 0.000 3.069 35 T HA 0.407 4.758 4.350 0.001 0.000 0.252 35 T C 0.112 174.790 174.700 -0.035 0.000 1.053 35 T CA -0.439 61.646 62.100 -0.025 0.000 0.964 35 T CB -0.007 68.839 68.868 -0.036 0.000 1.005 35 T HN 0.067 nan 8.240 nan 0.000 0.532 36 L N 1.215 122.407 121.223 -0.053 0.000 2.334 36 L HA 0.734 5.074 4.340 0.001 0.000 0.270 36 L C 0.042 176.972 176.870 0.099 0.000 1.018 36 L CA -0.574 54.236 54.840 -0.049 0.000 0.811 36 L CB 1.570 43.428 42.059 -0.334 0.000 1.271 36 L HN -0.003 nan 8.230 nan 0.000 0.443 37 K N 0.628 121.112 120.400 0.140 0.000 2.512 37 K HA 0.686 5.006 4.320 0.001 0.000 0.263 37 K C -1.675 175.030 176.600 0.175 0.000 0.966 37 K CA -0.656 55.718 56.287 0.145 0.000 0.851 37 K CB 2.589 35.136 32.500 0.078 0.000 1.395 37 K HN 0.200 nan 8.250 nan 0.000 0.440 38 V N 1.420 121.399 119.914 0.108 0.000 2.407 38 V HA 0.227 4.347 4.120 0.001 0.000 0.291 38 V C -0.139 175.974 176.094 0.031 0.000 1.018 38 V CA -0.771 61.577 62.300 0.079 0.000 0.842 38 V CB 1.511 33.311 31.823 -0.039 0.000 0.996 38 V HN 0.697 nan 8.190 nan 0.000 0.426 39 E N 5.522 125.760 120.200 0.062 0.000 2.167 39 E HA 0.455 4.806 4.350 0.001 0.000 0.284 39 E C -1.053 175.569 176.600 0.037 0.000 1.016 39 E CA -0.599 55.819 56.400 0.030 0.000 0.817 39 E CB 1.054 30.779 29.700 0.042 0.000 1.080 39 E HN 0.617 nan 8.360 nan 0.000 0.397 40 L N 5.498 126.705 121.223 -0.027 0.000 2.331 40 L HA 0.266 4.607 4.340 0.001 0.000 0.278 40 L C -0.238 176.630 176.870 -0.002 0.000 1.106 40 L CA -0.514 54.308 54.840 -0.030 0.000 0.824 40 L CB 0.627 42.604 42.059 -0.136 0.000 1.142 40 L HN 0.534 nan 8.230 nan 0.000 0.443 41 L N 5.860 127.119 121.223 0.060 0.000 2.337 41 L HA 0.487 4.828 4.340 0.001 0.000 0.269 41 L C -0.425 176.518 176.870 0.121 0.000 1.018 41 L CA -0.139 54.775 54.840 0.122 0.000 0.876 41 L CB 0.932 43.141 42.059 0.249 0.000 1.236 41 L HN 0.499 nan 8.230 nan 0.000 0.436 42 I N 2.599 123.104 120.570 -0.109 0.000 2.330 42 I HA 0.753 4.923 4.170 0.001 0.000 0.289 42 I C 0.663 176.527 176.117 -0.422 0.000 1.001 42 I CA -0.192 60.929 61.300 -0.300 0.000 1.193 42 I CB 1.482 39.061 38.000 -0.702 0.000 1.345 42 I HN 0.688 nan 8.210 nan 0.000 0.461 43 G N 5.194 113.742 108.800 -0.418 0.000 2.435 43 G HA2 0.451 4.411 3.960 0.001 0.000 0.296 43 G HA3 0.451 4.411 3.960 0.001 0.000 0.296 43 G C -1.886 172.762 174.900 -0.421 0.000 1.240 43 G CA -0.500 44.225 45.100 -0.625 0.000 0.872 43 G HN 0.458 nan 8.290 nan 0.000 0.480 44 Q N -0.631 118.905 119.800 -0.440 0.000 2.389 44 Q HA 0.573 4.913 4.340 0.001 0.000 0.277 44 Q C -1.287 174.740 176.000 0.044 0.000 1.082 44 Q CA -0.736 55.035 55.803 -0.055 0.000 0.810 44 Q CB 2.582 31.305 28.738 -0.025 0.000 1.374 44 Q HN 0.392 nan 8.270 nan 0.000 0.422 45 T N 2.966 117.657 114.554 0.227 0.000 2.727 45 T HA 0.432 4.783 4.350 0.001 0.000 0.295 45 T C -0.489 174.252 174.700 0.068 0.000 0.915 45 T CA -0.005 62.216 62.100 0.202 0.000 1.066 45 T CB -0.195 68.770 68.868 0.162 0.000 0.891 45 T HN 0.235 nan 8.240 nan 0.000 0.516 46 L N 2.628 123.862 121.223 0.018 0.000 2.388 46 L HA 0.544 4.884 4.340 0.001 0.000 0.264 46 L C 0.122 176.958 176.870 -0.057 0.000 0.998 46 L CA -1.169 53.652 54.840 -0.032 0.000 0.817 46 L CB 2.348 44.361 42.059 -0.076 0.000 1.338 46 L HN 0.432 nan 8.230 nan 0.000 0.414 47 E N 1.921 122.088 120.200 -0.055 0.000 2.180 47 E HA 0.453 4.803 4.350 0.001 0.000 0.283 47 E C -0.983 175.551 176.600 -0.109 0.000 1.061 47 E CA -0.424 55.941 56.400 -0.058 0.000 0.861 47 E CB 1.018 30.698 29.700 -0.033 0.000 1.056 47 E HN 0.412 nan 8.360 nan 0.000 0.407 48 V N 1.295 121.125 119.914 -0.141 0.000 3.130 48 V HA 0.546 4.667 4.120 0.001 0.000 0.310 48 V C -0.278 175.767 176.094 -0.082 0.000 1.158 48 V CA -1.038 61.125 62.300 -0.230 0.000 1.029 48 V CB 1.708 33.153 31.823 -0.630 0.000 1.057 48 V HN 0.730 nan 8.190 nan 0.000 0.436 49 D N 0.690 121.099 120.400 0.015 0.000 2.376 49 D HA 0.067 4.707 4.640 0.001 0.000 0.268 49 D C 1.469 177.832 176.300 0.105 0.000 1.252 49 D CA 0.331 54.377 54.000 0.076 0.000 1.041 49 D CB 0.244 41.105 40.800 0.101 0.000 1.109 49 D HN 1.084 nan 8.370 nan 0.000 0.552 50 c N -1.384 117.265 118.600 0.082 0.000 2.437 50 c HA 0.067 4.637 4.570 0.001 0.000 0.283 50 c C 0.664 174.802 174.090 0.080 0.000 1.424 50 c CA -0.606 55.763 56.329 0.066 0.000 1.782 50 c CB -1.452 41.081 42.510 0.039 0.000 1.833 50 c HN 0.321 nan 8.230 nan 0.000 0.532 51 N N 1.409 120.171 118.700 0.103 0.000 2.482 51 N HA 0.301 5.041 4.740 0.001 0.000 0.260 51 N C -0.416 175.139 175.510 0.074 0.000 1.236 51 N CA -0.002 53.066 53.050 0.030 0.000 0.938 51 N CB 0.623 39.062 38.487 -0.080 0.000 1.128 51 N HN 0.484 nan 8.380 nan 0.000 0.448 52 L N 1.951 123.167 121.223 -0.012 0.000 2.426 52 L HA 0.097 4.437 4.340 0.001 0.000 0.271 52 L C -0.016 176.812 176.870 -0.071 0.000 1.169 52 L CA 0.232 55.088 54.840 0.026 0.000 0.836 52 L CB 0.138 42.190 42.059 -0.013 0.000 1.112 52 L HN 0.453 nan 8.230 nan 0.000 0.465 53 H N 2.479 121.543 119.070 -0.010 0.000 2.747 53 H HA 0.659 5.215 4.556 0.001 0.000 0.371 53 H C -0.779 174.539 175.328 -0.017 0.000 1.161 53 H CA -0.774 55.267 56.048 -0.013 0.000 1.167 53 H CB 1.635 31.389 29.762 -0.014 0.000 1.732 53 H HN 0.314 nan 8.280 nan 0.000 0.544 54 R N 1.275 121.834 120.500 0.098 0.000 2.698 54 R HA 0.353 4.693 4.340 0.001 0.000 0.275 54 R C -1.460 174.878 176.300 0.064 0.000 1.001 54 R CA -1.116 55.020 56.100 0.060 0.000 0.896 54 R CB 2.716 33.044 30.300 0.047 0.000 1.218 54 R HN 0.468 nan 8.270 nan 0.000 0.462 55 L N 0.577 121.833 121.223 0.056 0.000 2.325 55 L HA 0.660 5.001 4.340 0.001 0.000 0.279 55 L C 0.240 177.187 176.870 0.129 0.000 1.054 55 L CA -0.036 54.852 54.840 0.079 0.000 0.804 55 L CB 1.764 43.858 42.059 0.059 0.000 1.200 55 L HN 0.728 nan 8.230 nan 0.000 0.436 56 G N 1.714 110.583 108.800 0.114 0.000 2.389 56 G HA2 0.666 4.627 3.960 0.001 0.000 0.317 56 G HA3 0.666 4.627 3.960 0.001 0.000 0.317 56 G C -0.542 174.398 174.900 0.067 0.000 1.137 56 G CA 0.021 45.175 45.100 0.090 0.000 0.870 56 G HN 1.076 nan 8.290 nan 0.000 0.496 57 G N -0.253 108.539 108.800 -0.013 0.000 2.325 57 G HA2 0.470 4.431 3.960 0.001 0.000 0.297 57 G HA3 0.470 4.431 3.960 0.001 0.000 0.297 57 G C -1.730 173.035 174.900 -0.226 0.000 1.448 57 G CA -0.840 44.036 45.100 -0.375 0.000 0.838 57 G HN 0.678 nan 8.290 nan 0.000 0.579 58 K N -0.271 119.892 120.400 -0.395 0.000 2.427 58 K HA 0.636 4.957 4.320 0.001 0.000 0.252 58 K C -1.436 175.150 176.600 -0.023 0.000 0.931 58 K CA -0.912 55.309 56.287 -0.110 0.000 0.793 58 K CB 2.179 34.625 32.500 -0.090 0.000 1.211 58 K HN 0.432 nan 8.250 nan 0.000 0.426 59 L N 4.488 125.798 121.223 0.146 0.000 2.255 59 L HA 0.273 4.613 4.340 0.001 0.000 0.289 59 L C -0.727 176.246 176.870 0.171 0.000 1.046 59 L CA 0.118 55.102 54.840 0.240 0.000 0.816 59 L CB 0.804 43.001 42.059 0.229 0.000 1.197 59 L HN 0.526 nan 8.230 nan 0.000 0.427 60 E N 3.846 124.139 120.200 0.156 0.000 2.229 60 E HA 0.181 4.532 4.350 0.001 0.000 0.283 60 E C -0.624 176.014 176.600 0.062 0.000 1.030 60 E CA -0.380 56.068 56.400 0.079 0.000 0.836 60 E CB 1.005 30.722 29.700 0.027 0.000 1.068 60 E HN 0.442 nan 8.360 nan 0.000 0.401 61 N N 2.836 121.528 118.700 -0.013 0.000 2.455 61 N HA 0.159 4.900 4.740 0.001 0.000 0.280 61 N C -0.777 174.529 175.510 -0.339 0.000 1.055 61 N CA 0.001 52.925 53.050 -0.209 0.000 0.961 61 N CB 0.846 39.274 38.487 -0.098 0.000 1.121 61 N HN 0.305 nan 8.380 nan 0.000 0.476 62 K N 0.762 120.793 120.400 -0.614 0.000 2.433 62 K HA 0.512 4.833 4.320 0.001 0.000 0.252 62 K C -1.051 175.179 176.600 -0.617 0.000 1.015 62 K CA -0.732 55.149 56.287 -0.678 0.000 0.860 62 K CB 1.830 33.681 32.500 -1.082 0.000 1.359 62 K HN 0.309 nan 8.250 nan 0.000 0.452 63 T N 1.440 115.785 114.554 -0.348 0.000 2.879 63 T HA 0.269 4.619 4.350 0.001 0.000 0.290 63 T C -1.216 173.548 174.700 0.106 0.000 0.993 63 T CA -0.677 61.376 62.100 -0.078 0.000 0.975 63 T CB 0.922 69.767 68.868 -0.039 0.000 0.981 63 T HN 0.235 nan 8.240 nan 0.000 0.439 64 L N 4.449 125.816 121.223 0.240 0.000 2.530 64 L HA 0.214 4.555 4.340 0.001 0.000 0.273 64 L C 0.554 177.501 176.870 0.130 0.000 1.141 64 L CA 0.054 55.010 54.840 0.193 0.000 0.905 64 L CB 0.014 42.061 42.059 -0.019 0.000 1.202 64 L HN 0.499 nan 8.230 nan 0.000 0.473 65 E N 3.748 124.015 120.200 0.112 0.000 2.502 65 E HA 0.191 4.541 4.350 0.001 0.000 0.261 65 E C 1.146 177.781 176.600 0.058 0.000 0.974 65 E CA 0.966 57.405 56.400 0.065 0.000 0.936 65 E CB 0.424 30.148 29.700 0.041 0.000 0.926 65 E HN 0.834 nan 8.360 nan 0.000 0.459 66 G N 3.224 111.995 108.800 -0.048 0.000 2.900 66 G HA2 -0.346 3.615 3.960 0.001 0.000 0.223 66 G HA3 -0.346 3.615 3.960 0.001 0.000 0.223 66 G C 0.987 175.689 174.900 -0.330 0.000 1.293 66 G CA 0.282 45.259 45.100 -0.205 0.000 0.792 66 G HN 0.547 nan 8.290 nan 0.000 0.527 67 W N 0.624 121.755 121.300 -0.283 0.000 2.409 67 W HA 0.369 5.029 4.660 0.000 0.000 0.299 67 W C 2.364 178.620 176.519 -0.439 0.000 1.203 67 W CA 2.276 59.307 57.345 -0.523 0.000 1.298 67 W CB -0.429 28.517 29.460 -0.857 0.000 1.127 67 W HN 1.556 nan 8.180 nan 0.000 0.528 68 G N -2.103 106.692 108.800 -0.009 0.000 2.176 68 G HA2 -0.290 3.671 3.960 0.001 0.000 0.253 68 G HA3 -0.290 3.671 3.960 0.001 0.000 0.253 68 G C -0.202 174.856 174.900 0.263 0.000 0.979 68 G CA -0.063 45.090 45.100 0.089 0.000 0.641 68 G HN 0.095 nan 8.290 nan 0.000 0.530 69 Y N 1.988 122.377 120.300 0.148 0.000 2.309 69 Y HA 0.491 5.042 4.550 0.001 0.000 0.327 69 Y C 0.884 176.878 175.900 0.157 0.000 1.172 69 Y CA -1.474 56.714 58.100 0.146 0.000 1.280 69 Y CB 0.363 38.905 38.460 0.137 0.000 1.234 69 Y HN 0.252 nan 8.280 nan 0.000 0.512 70 D N 1.837 122.407 120.400 0.283 0.000 2.348 70 D HA 0.474 5.115 4.640 0.001 0.000 0.249 70 D C -0.849 175.588 176.300 0.230 0.000 1.110 70 D CA -0.096 53.955 54.000 0.085 0.000 0.967 70 D CB 0.816 41.555 40.800 -0.102 0.000 1.139 70 D HN 0.497 nan 8.370 nan 0.000 0.466 71 Y N -2.785 117.424 120.300 -0.151 0.000 2.725 71 Y HA 0.635 5.185 4.550 0.001 0.000 0.333 71 Y C -2.007 173.684 175.900 -0.348 0.000 1.242 71 Y CA -1.477 56.618 58.100 -0.008 0.000 1.059 71 Y CB 0.872 39.536 38.460 0.341 0.000 1.306 71 Y HN 0.351 nan 8.280 nan 0.000 0.454 72 Y N 0.043 120.565 120.300 0.370 0.000 2.524 72 Y HA 0.715 5.265 4.550 0.001 0.000 0.347 72 Y C -1.079 175.046 175.900 0.376 0.000 1.005 72 Y CA -1.517 56.716 58.100 0.222 0.000 1.025 72 Y CB 2.459 41.003 38.460 0.140 0.000 1.275 72 Y HN 0.581 nan 8.280 nan 0.000 0.460 73 V N 3.201 123.355 119.914 0.399 0.000 2.531 73 V HA 0.321 4.442 4.120 0.001 0.000 0.301 73 V C -1.217 175.071 176.094 0.323 0.000 1.034 73 V CA -0.904 61.615 62.300 0.365 0.000 0.865 73 V CB 1.694 33.652 31.823 0.226 0.000 0.995 73 V HN 0.607 nan 8.190 nan 0.000 0.424 74 F N 6.549 126.599 119.950 0.167 0.000 2.385 74 F HA 0.685 5.213 4.527 0.001 0.000 0.360 74 F C 0.024 175.876 175.800 0.086 0.000 1.122 74 F CA -0.357 57.707 58.000 0.107 0.000 1.090 74 F CB 0.652 39.705 39.000 0.088 0.000 1.150 74 F HN 0.768 nan 8.300 nan 0.000 0.472 75 D N 3.302 123.466 120.400 -0.393 0.000 3.009 75 D HA 0.287 4.927 4.640 0.001 0.000 0.318 75 D C -0.871 175.196 176.300 -0.388 0.000 1.273 75 D CA -0.679 53.134 54.000 -0.312 0.000 1.001 75 D CB 0.411 41.149 40.800 -0.103 0.000 1.411 75 D HN 0.078 nan 8.370 nan 0.000 0.577 76 K N -0.857 119.419 120.400 -0.207 0.000 3.071 76 K HA -0.046 4.274 4.320 0.001 0.000 0.262 76 K C -0.520 175.962 176.600 -0.198 0.000 0.977 76 K CA 0.238 56.429 56.287 -0.159 0.000 0.721 76 K CB -2.521 29.902 32.500 -0.128 0.000 1.293 76 K HN 0.398 nan 8.250 nan 0.000 0.475 77 V N 1.139 120.928 119.914 -0.208 0.000 2.686 77 V HA 0.324 4.444 4.120 0.001 0.000 0.295 77 V C 0.860 176.921 176.094 -0.055 0.000 1.055 77 V CA 0.150 62.355 62.300 -0.160 0.000 1.050 77 V CB 1.644 33.409 31.823 -0.096 0.000 0.984 77 V HN 0.552 nan 8.190 nan 0.000 0.482 78 S N 2.422 118.112 115.700 -0.016 0.000 2.547 78 S HA 0.505 4.975 4.470 0.001 0.000 0.281 78 S C -0.382 174.236 174.600 0.030 0.000 1.118 78 S CA -0.552 57.651 58.200 0.005 0.000 0.947 78 S CB 1.623 64.823 63.200 0.001 0.000 1.053 78 S HN 0.883 nan 8.310 nan 0.000 0.482 79 S N 2.266 117.983 115.700 0.029 0.000 2.542 79 S HA 0.170 4.641 4.470 0.001 0.000 0.287 79 S C -2.259 172.368 174.600 0.046 0.000 1.315 79 S CA -0.200 58.023 58.200 0.038 0.000 1.037 79 S CB -0.705 62.514 63.200 0.031 0.000 0.822 79 S HN 0.621 nan 8.310 nan 0.000 0.513 80 P HA 0.118 nan 4.420 nan 0.000 0.265 80 P C -0.708 176.637 177.300 0.075 0.000 1.187 80 P CA -0.252 62.894 63.100 0.077 0.000 0.766 80 P CB 0.353 32.111 31.700 0.096 0.000 0.820 81 V N -0.105 119.843 119.914 0.057 0.000 3.103 81 V HA 0.953 5.073 4.120 0.001 0.000 0.318 81 V C -0.333 175.717 176.094 -0.073 0.000 1.114 81 V CA -0.808 61.495 62.300 0.005 0.000 1.020 81 V CB 1.978 33.797 31.823 -0.007 0.000 1.085 81 V HN 0.689 nan 8.190 nan 0.000 0.446 82 S N -0.283 115.318 115.700 -0.164 0.000 2.587 82 S HA 0.608 5.078 4.470 0.001 0.000 0.269 82 S C -0.398 174.065 174.600 -0.228 0.000 1.154 82 S CA -0.142 57.837 58.200 -0.367 0.000 0.824 82 S CB 1.162 63.849 63.200 -0.856 0.000 1.118 82 S HN 1.966 nan 8.310 nan 0.000 0.462 83 T N -0.414 114.006 114.554 -0.223 0.000 2.913 83 T HA 0.506 4.857 4.350 0.001 0.000 0.297 83 T C 0.310 174.946 174.700 -0.108 0.000 1.029 83 T CA -0.607 61.416 62.100 -0.128 0.000 1.104 83 T CB -0.163 68.646 68.868 -0.098 0.000 0.964 83 T HN 0.692 nan 8.240 nan 0.000 0.532 84 M N 4.181 123.741 119.600 -0.068 0.000 3.028 84 M HA 0.388 4.869 4.480 0.001 0.000 0.296 84 M C -0.139 176.142 176.300 -0.032 0.000 1.314 84 M CA -0.449 54.823 55.300 -0.047 0.000 1.383 84 M CB -0.351 32.228 32.600 -0.035 0.000 1.128 84 M HN 0.688 nan 8.290 nan 0.000 0.544 85 M N 0.016 119.598 119.600 -0.029 0.000 2.518 85 M HA 0.967 5.448 4.480 0.001 0.000 0.300 85 M C -0.900 175.395 176.300 -0.009 0.000 1.175 85 M CA -1.005 54.285 55.300 -0.018 0.000 0.890 85 M CB 1.922 34.511 32.600 -0.018 0.000 1.710 85 M HN 0.350 nan 8.290 nan 0.000 0.453 86 A N 1.658 124.476 122.820 -0.004 0.000 2.445 86 A HA 0.497 4.818 4.320 0.001 0.000 0.242 86 A C -0.391 177.196 177.584 0.005 0.000 1.075 86 A CA -0.269 51.768 52.037 0.001 0.000 0.777 86 A CB -0.003 18.997 19.000 0.001 0.000 1.013 86 A HN 0.956 nan 8.150 nan 0.000 0.493 87 c N 2.449 121.055 118.600 0.010 0.000 2.454 87 c HA 0.511 5.081 4.570 0.001 0.000 0.336 87 c C -0.619 173.477 174.090 0.011 0.000 1.189 87 c CA -0.481 55.856 56.329 0.013 0.000 1.877 87 c CB 0.929 43.452 42.510 0.021 0.000 2.348 87 c HN 0.895 nan 8.230 nan 0.000 0.508 88 P HA -0.145 nan 4.420 nan 0.000 0.219 88 P C -0.146 177.159 177.300 0.008 0.000 1.161 88 P CA 1.851 64.955 63.100 0.008 0.000 0.909 88 P CB 0.084 31.789 31.700 0.008 0.000 0.793 89 D N -4.865 115.541 120.400 0.010 0.000 3.057 89 D HA 0.427 5.068 4.640 0.001 0.000 0.328 89 D C 0.467 176.774 176.300 0.012 0.000 1.317 89 D CA -0.568 53.438 54.000 0.009 0.000 0.973 89 D CB -0.306 40.499 40.800 0.007 0.000 1.424 89 D HN -0.103 nan 8.370 nan 0.000 0.569 90 G N -0.997 107.809 108.800 0.011 0.000 3.609 90 G HA2 0.255 4.215 3.960 0.001 0.000 0.280 90 G HA3 0.255 4.215 3.960 0.001 0.000 0.280 90 G C -0.221 174.686 174.900 0.012 0.000 1.155 90 G CA -0.535 44.573 45.100 0.013 0.000 0.876 90 G HN 0.493 nan 8.290 nan 0.000 0.535 91 K N 0.457 120.863 120.400 0.011 0.000 2.322 91 K HA 0.493 4.814 4.320 0.001 0.000 0.283 91 K C -0.128 176.477 176.600 0.009 0.000 1.042 91 K CA -0.152 56.140 56.287 0.008 0.000 0.958 91 K CB 1.155 33.660 32.500 0.007 0.000 0.984 91 K HN -0.037 nan 8.250 nan 0.000 0.473 92 K N 2.441 122.843 120.400 0.003 0.000 2.208 92 K HA 0.308 4.629 4.320 0.001 0.000 0.247 92 K C -0.830 175.765 176.600 -0.008 0.000 0.953 92 K CA -0.973 55.311 56.287 -0.004 0.000 0.837 92 K CB 1.736 34.229 32.500 -0.011 0.000 1.131 92 K HN 0.930 nan 8.250 nan 0.000 0.431 93 E N 0.781 120.972 120.200 -0.014 0.000 2.408 93 E HA 0.329 4.680 4.350 0.001 0.000 0.275 93 E C -1.356 175.233 176.600 -0.018 0.000 0.935 93 E CA -1.174 55.220 56.400 -0.011 0.000 0.775 93 E CB 1.613 31.311 29.700 -0.002 0.000 1.277 93 E HN 0.210 nan 8.360 nan 0.000 0.455 94 K N 1.757 122.152 120.400 -0.008 0.000 2.349 94 K HA 0.243 4.564 4.320 0.001 0.000 0.289 94 K C -0.560 176.049 176.600 0.016 0.000 1.064 94 K CA 0.032 56.318 56.287 -0.001 0.000 0.947 94 K CB 0.650 33.153 32.500 0.006 0.000 1.007 94 K HN 0.292 nan 8.250 nan 0.000 0.478 95 K N 2.031 122.442 120.400 0.019 0.000 2.385 95 K HA 0.320 4.640 4.320 0.001 0.000 0.248 95 K C -1.048 175.626 176.600 0.123 0.000 0.955 95 K CA -0.991 55.329 56.287 0.055 0.000 0.816 95 K CB 1.411 33.923 32.500 0.021 0.000 1.250 95 K HN 0.255 nan 8.250 nan 0.000 0.434 96 F N 2.708 122.643 119.950 -0.025 0.000 2.405 96 F HA 0.181 4.708 4.527 0.001 0.000 0.358 96 F C -0.504 175.291 175.800 -0.009 0.000 1.151 96 F CA -0.771 57.215 58.000 -0.023 0.000 1.161 96 F CB 0.401 39.385 39.000 -0.027 0.000 1.245 96 F HN 0.071 nan 8.300 nan 0.000 0.545 97 V N 5.976 125.719 119.914 -0.285 0.000 2.432 97 V HA 0.301 4.422 4.120 0.001 0.000 0.271 97 V C 0.399 176.220 176.094 -0.454 0.000 1.046 97 V CA -0.099 62.052 62.300 -0.248 0.000 0.945 97 V CB 0.935 32.684 31.823 -0.125 0.000 0.992 97 V HN 0.846 nan 8.190 nan 0.000 0.471 98 T N 2.583 116.949 114.554 -0.312 0.000 2.940 98 T HA 0.857 5.208 4.350 0.001 0.000 0.288 98 T C -0.162 174.486 174.700 -0.088 0.000 1.045 98 T CA -0.538 61.382 62.100 -0.300 0.000 1.018 98 T CB 2.005 70.736 68.868 -0.229 0.000 1.151 98 T HN 0.849 nan 8.240 nan 0.000 0.529 99 A N 0.768 123.557 122.820 -0.051 0.000 2.304 99 A HA 0.562 4.883 4.320 0.001 0.000 0.301 99 A C -0.842 176.817 177.584 0.125 0.000 1.132 99 A CA -0.729 51.371 52.037 0.104 0.000 0.819 99 A CB 0.052 19.208 19.000 0.261 0.000 1.094 99 A HN 0.885 nan 8.150 nan 0.000 0.492 100 Y N 2.967 123.298 120.300 0.053 0.000 2.486 100 Y HA 0.386 4.936 4.550 0.001 0.000 0.348 100 Y C 0.327 176.266 175.900 0.066 0.000 1.000 100 Y CA -0.485 57.639 58.100 0.041 0.000 1.253 100 Y CB 0.430 38.910 38.460 0.032 0.000 1.140 100 Y HN 0.515 nan 8.280 nan 0.000 0.526 101 L N 5.550 126.532 121.223 -0.401 0.000 2.556 101 L HA 0.315 4.656 4.340 0.001 0.000 0.226 101 L C 1.490 178.043 176.870 -0.528 0.000 1.089 101 L CA 0.383 55.028 54.840 -0.324 0.000 0.864 101 L CB -0.610 41.361 42.059 -0.147 0.000 1.067 101 L HN 1.006 nan 8.230 nan 0.000 0.477 102 G N 0.789 109.005 108.800 -0.974 0.000 2.562 102 G HA2 -0.299 3.661 3.960 0.001 0.000 0.250 102 G HA3 -0.299 3.661 3.960 0.001 0.000 0.250 102 G C 0.193 174.948 174.900 -0.241 0.000 1.269 102 G CA 0.142 44.855 45.100 -0.646 0.000 0.919 102 G HN 0.193 nan 8.290 nan 0.000 0.574 103 D N 0.672 121.006 120.400 -0.110 0.000 2.264 103 D HA 0.070 4.711 4.640 0.001 0.000 0.208 103 D C 2.668 178.941 176.300 -0.045 0.000 0.966 103 D CA 1.389 55.360 54.000 -0.048 0.000 0.864 103 D CB -0.357 40.439 40.800 -0.007 0.000 0.933 103 D HN 0.769 nan 8.370 nan 0.000 0.499 104 A N 0.879 123.666 122.820 -0.054 0.000 2.125 104 A HA -0.025 4.296 4.320 0.001 0.000 0.219 104 A C 2.225 179.771 177.584 -0.064 0.000 1.156 104 A CA 1.565 53.591 52.037 -0.019 0.000 0.671 104 A CB -0.550 18.453 19.000 0.005 0.000 0.794 104 A HN 0.284 nan 8.150 nan 0.000 0.459 105 G N -2.177 106.563 108.800 -0.101 0.000 2.880 105 G HA2 0.255 4.216 3.960 0.001 0.000 0.209 105 G HA3 0.255 4.216 3.960 0.001 0.000 0.209 105 G C 0.544 175.382 174.900 -0.102 0.000 1.157 105 G CA -0.116 44.909 45.100 -0.124 0.000 0.779 105 G HN 0.308 nan 8.290 nan 0.000 0.539 106 M N 1.849 121.410 119.600 -0.065 0.000 2.055 106 M HA 0.441 4.922 4.480 0.001 0.000 0.347 106 M C -0.674 175.611 176.300 -0.024 0.000 1.123 106 M CA -0.199 55.082 55.300 -0.032 0.000 1.035 106 M CB 0.857 33.454 32.600 -0.005 0.000 1.484 106 M HN -0.090 nan 8.290 nan 0.000 0.428 107 L N 2.792 123.992 121.223 -0.038 0.000 2.352 107 L HA 0.549 4.889 4.340 0.001 0.000 0.269 107 L C 0.686 177.571 176.870 0.026 0.000 1.034 107 L CA -1.018 53.812 54.840 -0.017 0.000 0.806 107 L CB 1.189 43.205 42.059 -0.072 0.000 1.244 107 L HN 0.557 nan 8.230 nan 0.000 0.447 108 R N 0.221 120.750 120.500 0.048 0.000 2.543 108 R HA 0.130 4.470 4.340 0.001 0.000 0.277 108 R C -0.960 175.391 176.300 0.085 0.000 1.074 108 R CA -0.409 55.737 56.100 0.077 0.000 1.076 108 R CB 0.451 30.795 30.300 0.073 0.000 0.993 108 R HN 0.346 nan 8.270 nan 0.000 0.459 109 Y N 2.804 123.106 120.300 0.003 0.000 2.436 109 Y HA 0.054 4.604 4.550 0.000 0.000 0.343 109 Y C -0.253 175.644 175.900 -0.005 0.000 1.008 109 Y CA -0.052 58.045 58.100 -0.005 0.000 1.241 109 Y CB 0.313 38.774 38.460 0.002 0.000 1.153 109 Y HN 0.552 nan 8.280 nan 0.000 0.521 110 N N 3.487 122.142 118.700 -0.075 0.000 2.607 110 N HA 0.080 4.821 4.740 0.001 0.000 0.271 110 N C 0.048 175.489 175.510 -0.114 0.000 1.142 110 N CA 0.090 53.136 53.050 -0.006 0.000 0.810 110 N CB 0.821 39.302 38.487 -0.011 0.000 1.306 110 N HN 0.648 nan 8.380 nan 0.000 0.536 111 S N 2.487 118.170 115.700 -0.029 0.000 2.507 111 S HA -0.086 4.384 4.470 0.001 0.000 0.235 111 S C 1.324 175.894 174.600 -0.049 0.000 0.988 111 S CA 0.608 58.775 58.200 -0.055 0.000 0.944 111 S CB -0.035 63.217 63.200 0.086 0.000 0.762 111 S HN 0.561 nan 8.310 nan 0.000 0.526 112 K N 0.208 120.586 120.400 -0.036 0.000 2.217 112 K HA 0.247 4.567 4.320 0.001 0.000 0.202 112 K C 0.198 176.741 176.600 -0.095 0.000 1.051 112 K CA 0.604 56.864 56.287 -0.045 0.000 0.952 112 K CB -0.079 32.406 32.500 -0.026 0.000 0.736 112 K HN 0.389 nan 8.250 nan 0.000 0.453 113 L N 1.297 122.443 121.223 -0.128 0.000 2.401 113 L HA 0.389 4.730 4.340 0.001 0.000 0.266 113 L C -2.469 174.312 176.870 -0.149 0.000 0.991 113 L CA -2.483 52.253 54.840 -0.175 0.000 0.818 113 L CB 2.237 44.142 42.059 -0.256 0.000 1.321 113 L HN -0.109 nan 8.230 nan 0.000 0.413 114 P HA 0.245 nan 4.420 nan 0.000 0.274 114 P C -0.871 176.328 177.300 -0.168 0.000 1.231 114 P CA -0.229 62.760 63.100 -0.186 0.000 0.790 114 P CB 1.312 32.876 31.700 -0.227 0.000 0.951 115 I N 1.606 122.059 120.570 -0.194 0.000 2.315 115 I HA 0.210 4.381 4.170 0.001 0.000 0.291 115 I C -0.036 175.993 176.117 -0.146 0.000 1.006 115 I CA -0.802 60.431 61.300 -0.111 0.000 1.265 115 I CB 1.429 39.316 38.000 -0.188 0.000 1.387 115 I HN 0.003 nan 8.210 nan 0.000 0.475 116 V N 7.567 127.453 119.914 -0.046 0.000 2.448 116 V HA 0.447 4.567 4.120 0.001 0.000 0.295 116 V C -0.189 175.940 176.094 0.058 0.000 1.025 116 V CA -0.632 61.571 62.300 -0.162 0.000 0.859 116 V CB 1.962 33.554 31.823 -0.385 0.000 0.988 116 V HN 0.390 nan 8.190 nan 0.000 0.431 117 V N 5.139 124.994 119.914 -0.097 0.000 2.531 117 V HA 0.505 4.625 4.120 0.001 0.000 0.301 117 V C -1.238 174.802 176.094 -0.089 0.000 1.034 117 V CA -0.848 61.492 62.300 0.065 0.000 0.865 117 V CB 1.821 33.665 31.823 0.036 0.000 0.995 117 V HN 0.734 nan 8.190 nan 0.000 0.424 118 Y N 2.694 123.106 120.300 0.187 0.000 2.330 118 Y HA 0.705 5.256 4.550 0.001 0.000 0.336 118 Y C 0.755 176.764 175.900 0.183 0.000 1.036 118 Y CA -0.406 57.785 58.100 0.151 0.000 1.125 118 Y CB 2.104 40.659 38.460 0.159 0.000 1.194 118 Y HN 0.800 nan 8.280 nan 0.000 0.469 119 T N 0.556 115.271 114.554 0.268 0.000 2.812 119 T HA 0.606 4.956 4.350 0.001 0.000 0.294 119 T C -3.163 171.661 174.700 0.208 0.000 1.159 119 T CA -2.887 59.376 62.100 0.272 0.000 1.008 119 T CB 2.064 71.053 68.868 0.202 0.000 1.289 119 T HN 0.099 nan 8.240 nan 0.000 0.514 120 P HA 0.190 nan 4.420 nan 0.000 0.272 120 P C 0.251 177.619 177.300 0.114 0.000 1.223 120 P CA -0.083 63.103 63.100 0.143 0.000 0.784 120 P CB 0.375 32.161 31.700 0.143 0.000 0.923 121 D N 1.003 121.455 120.400 0.086 0.000 2.228 121 D HA -0.215 4.426 4.640 0.001 0.000 0.203 121 D C 0.805 177.142 176.300 0.062 0.000 0.988 121 D CA 1.402 55.441 54.000 0.066 0.000 0.864 121 D CB -1.011 39.820 40.800 0.052 0.000 0.928 121 D HN 0.338 nan 8.370 nan 0.000 0.469 122 N N 0.491 119.232 118.700 0.069 0.000 2.276 122 N HA 0.017 4.757 4.740 0.001 0.000 0.212 122 N C -0.723 174.832 175.510 0.075 0.000 1.127 122 N CA -0.270 52.818 53.050 0.064 0.000 0.834 122 N CB 0.309 38.829 38.487 0.056 0.000 1.014 122 N HN 0.103 nan 8.380 nan 0.000 0.491 123 V N 0.595 120.560 119.914 0.085 0.000 2.555 123 V HA 0.329 4.449 4.120 0.001 0.000 0.302 123 V C -0.725 175.410 176.094 0.069 0.000 1.038 123 V CA -0.859 61.487 62.300 0.077 0.000 0.887 123 V CB 2.019 33.907 31.823 0.109 0.000 0.991 123 V HN 0.108 nan 8.190 nan 0.000 0.434 124 D N 2.366 122.829 120.400 0.105 0.000 2.198 124 D HA 0.560 5.201 4.640 0.001 0.000 0.247 124 D C -0.813 175.575 176.300 0.148 0.000 1.010 124 D CA -0.221 53.861 54.000 0.136 0.000 0.880 124 D CB 2.643 43.566 40.800 0.204 0.000 1.209 124 D HN 0.224 nan 8.370 nan 0.000 0.451 125 V N 2.308 122.267 119.914 0.075 0.000 2.384 125 V HA 0.339 4.459 4.120 0.001 0.000 0.287 125 V C 0.242 176.382 176.094 0.076 0.000 1.020 125 V CA -0.530 61.806 62.300 0.059 0.000 0.850 125 V CB 1.506 33.325 31.823 -0.006 0.000 0.987 125 V HN 0.333 nan 8.190 nan 0.000 0.436 126 K N 3.894 124.358 120.400 0.106 0.000 2.346 126 K HA 0.839 5.160 4.320 0.001 0.000 0.238 126 K C -1.547 175.156 176.600 0.171 0.000 1.039 126 K CA -0.857 55.447 56.287 0.029 0.000 0.861 126 K CB 2.744 35.116 32.500 -0.214 0.000 1.278 126 K HN 0.692 nan 8.250 nan 0.000 0.460 127 Y N -1.760 118.502 120.300 -0.064 0.000 2.677 127 Y HA 0.583 5.133 4.550 0.000 0.000 0.334 127 Y C -1.697 174.183 175.900 -0.033 0.000 1.196 127 Y CA -1.471 56.602 58.100 -0.046 0.000 1.059 127 Y CB 1.086 39.507 38.460 -0.065 0.000 1.315 127 Y HN 0.649 nan 8.280 nan 0.000 0.455 128 R N 0.689 121.243 120.500 0.090 0.000 2.604 128 R HA 0.818 5.159 4.340 0.001 0.000 0.270 128 R C -2.331 174.044 176.300 0.126 0.000 1.052 128 R CA -0.991 55.119 56.100 0.017 0.000 0.902 128 R CB 1.865 32.156 30.300 -0.016 0.000 1.233 128 R HN 0.583 nan 8.270 nan 0.000 0.455 129 V N 1.976 121.967 119.914 0.130 0.000 2.785 129 V HA 0.303 4.424 4.120 0.001 0.000 0.300 129 V C 1.639 177.786 176.094 0.088 0.000 1.062 129 V CA 0.352 62.749 62.300 0.161 0.000 1.029 129 V CB 1.617 33.562 31.823 0.204 0.000 1.024 129 V HN 1.046 nan 8.190 nan 0.000 0.477 130 G N 2.384 111.190 108.800 0.011 0.000 2.601 130 G HA2 -0.164 3.797 3.960 0.001 0.000 0.214 130 G HA3 -0.164 3.797 3.960 0.001 0.000 0.214 130 G C 0.541 175.449 174.900 0.015 0.000 1.132 130 G CA 0.773 45.883 45.100 0.015 0.000 0.761 130 G HN 0.772 nan 8.290 nan 0.000 0.550 131 K N -0.525 119.881 120.400 0.011 0.000 2.413 131 K HA 0.733 5.054 4.320 0.001 0.000 0.257 131 K C -0.337 176.270 176.600 0.012 0.000 0.946 131 K CA -0.835 55.458 56.287 0.010 0.000 0.823 131 K CB 2.093 34.596 32.500 0.005 0.000 1.109 131 K HN -0.060 nan 8.250 nan 0.000 0.427 132 A N 3.773 126.602 122.820 0.016 0.000 2.488 132 A HA 0.107 4.427 4.320 0.001 0.000 0.249 132 A C -0.237 177.352 177.584 0.009 0.000 1.083 132 A CA -0.233 51.815 52.037 0.018 0.000 0.768 132 A CB -0.012 19.000 19.000 0.020 0.000 1.017 132 A HN 0.889 nan 8.150 nan 0.000 0.496 133 E N 0.782 120.988 120.200 0.010 0.000 2.369 133 E HA 0.063 4.414 4.350 0.001 0.000 0.255 133 E C 0.817 177.411 176.600 -0.009 0.000 1.172 133 E CA -0.202 56.198 56.400 0.000 0.000 0.932 133 E CB 0.751 30.454 29.700 0.005 0.000 1.040 133 E HN 0.864 nan 8.360 nan 0.000 0.454 134 E N 1.415 121.605 120.200 -0.017 0.000 2.015 134 E HA -0.155 4.196 4.350 0.001 0.000 0.191 134 E C 0.281 176.853 176.600 -0.046 0.000 0.991 134 E CA 0.793 57.177 56.400 -0.027 0.000 0.802 134 E CB 0.133 29.818 29.700 -0.026 0.000 0.759 134 E HN 0.101 nan 8.360 nan 0.000 0.447 135 K N 1.362 121.727 120.400 -0.057 0.000 2.491 135 K HA -0.007 4.313 4.320 0.001 0.000 0.279 135 K C -0.795 175.719 176.600 -0.143 0.000 1.026 135 K CA 0.474 56.705 56.287 -0.094 0.000 1.070 135 K CB 0.092 32.536 32.500 -0.093 0.000 0.887 135 K HN 0.122 nan 8.250 nan 0.000 0.481 136 I N 5.166 125.633 120.570 -0.172 0.000 2.330 136 I HA 0.156 4.327 4.170 0.001 0.000 0.286 136 I C -0.013 175.901 176.117 -0.339 0.000 1.025 136 I CA -0.563 60.597 61.300 -0.233 0.000 1.197 136 I CB 1.080 38.973 38.000 -0.179 0.000 1.358 136 I HN 0.613 nan 8.210 nan 0.000 0.467 137 D N 5.481 125.533 120.400 -0.580 0.000 2.332 137 D HA 0.332 4.973 4.640 0.001 0.000 0.252 137 D C -0.447 175.524 176.300 -0.549 0.000 1.050 137 D CA -0.426 53.176 54.000 -0.663 0.000 0.970 137 D CB 1.379 41.575 40.800 -1.007 0.000 1.141 137 D HN 0.361 nan 8.370 nan 0.000 0.485 138 N N -0.146 118.397 118.700 -0.262 0.000 2.399 138 N HA 0.451 5.191 4.740 0.001 0.000 0.295 138 N C -0.413 175.174 175.510 0.127 0.000 1.048 138 N CA -0.480 52.522 53.050 -0.081 0.000 0.886 138 N CB 1.800 40.226 38.487 -0.102 0.000 1.185 138 N HN 0.358 nan 8.380 nan 0.000 0.487 139 A N 1.123 124.035 122.820 0.154 0.000 2.366 139 A HA 0.414 4.735 4.320 0.001 0.000 0.249 139 A C -0.002 177.592 177.584 0.015 0.000 1.084 139 A CA -0.343 51.753 52.037 0.098 0.000 0.794 139 A CB 0.384 19.387 19.000 0.005 0.000 1.034 139 A HN 0.422 nan 8.150 nan 0.000 0.491 140 V N 1.775 121.673 119.914 -0.027 0.000 2.398 140 V HA 0.234 4.355 4.120 0.001 0.000 0.286 140 V C 0.003 176.056 176.094 -0.069 0.000 1.026 140 V CA -0.528 61.747 62.300 -0.042 0.000 0.868 140 V CB 1.510 33.307 31.823 -0.043 0.000 0.982 140 V HN 0.586 nan 8.190 nan 0.000 0.443 141 V N 7.961 127.842 119.914 -0.057 0.000 2.397 141 V HA 0.451 4.571 4.120 0.001 0.000 0.262 141 V C 0.459 176.513 176.094 -0.066 0.000 1.047 141 V CA 0.226 62.488 62.300 -0.064 0.000 1.003 141 V CB -0.445 31.354 31.823 -0.040 0.000 1.037 141 V HN 1.068 nan 8.190 nan 0.000 0.480 142 R N 0.000 120.445 120.500 -0.091 0.000 2.786 142 R HA 0.000 4.340 4.340 0.001 0.000 0.208 142 R CA 0.000 56.052 56.100 -0.080 0.000 0.921 142 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535