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 3ara_1_A DATA FIRST_RESID 24 DATA SEQUENCE MQLRFARLSE HATAPTRGSA RAAGYDLYSA YDYTIPPMEK AVVKTDIQIA DATA SEQUENCE LPSGCYGRVA PRSGLAAKHF IDVGAGVIDE DYRGNVGVVL FNFGKEKFEV DATA SEQUENCE KKGDRIAQLI CERIFYPEIE EVQAL 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 24 M HA 0.000 nan 4.480 nan 0.000 0.227 24 M C 0.000 176.322 176.300 0.037 0.000 1.140 24 M CA 0.000 55.321 55.300 0.035 0.000 0.988 24 M CB 0.000 32.621 32.600 0.034 0.000 1.302 25 Q N 0.848 120.666 119.800 0.030 0.000 2.266 25 Q HA 0.669 4.999 4.340 -0.016 0.000 0.261 25 Q C -1.036 174.977 176.000 0.022 0.000 0.985 25 Q CA -0.613 55.207 55.803 0.028 0.000 0.873 25 Q CB 2.593 31.343 28.738 0.019 0.000 1.306 25 Q HN 0.317 nan 8.270 nan 0.000 0.447 26 L N 3.110 124.336 121.223 0.006 0.000 2.257 26 L HA 0.443 4.774 4.340 -0.016 0.000 0.290 26 L C -1.020 175.858 176.870 0.013 0.000 1.044 26 L CA 0.340 55.172 54.840 -0.013 0.000 0.810 26 L CB 0.711 42.708 42.059 -0.103 0.000 1.193 26 L HN 0.568 nan 8.230 nan 0.000 0.425 27 R N 4.581 125.102 120.500 0.036 0.000 2.643 27 R HA 0.757 5.087 4.340 -0.016 0.000 0.272 27 R C -1.123 175.255 176.300 0.130 0.000 0.995 27 R CA -0.456 55.668 56.100 0.040 0.000 1.032 27 R CB 1.564 31.853 30.300 -0.018 0.000 1.126 27 R HN 0.667 nan 8.270 nan 0.000 0.505 28 F N -1.121 118.792 119.950 -0.060 0.000 2.662 28 F HA 0.849 5.366 4.527 -0.015 0.000 0.312 28 F C -1.705 174.074 175.800 -0.035 0.000 1.113 28 F CA -1.189 56.784 58.000 -0.045 0.000 0.951 28 F CB 1.477 40.447 39.000 -0.051 0.000 1.344 28 F HN 0.560 nan 8.300 nan 0.000 0.462 29 A N 2.054 124.785 122.820 -0.149 0.000 2.454 29 A HA 0.792 5.102 4.320 -0.016 0.000 0.302 29 A C -1.090 176.529 177.584 0.057 0.000 1.079 29 A CA -1.214 50.688 52.037 -0.224 0.000 0.731 29 A CB 1.489 20.410 19.000 -0.131 0.000 1.299 29 A HN 0.867 nan 8.150 nan 0.000 0.413 30 R N 1.291 121.808 120.500 0.028 0.000 2.298 30 R HA 0.320 4.650 4.340 -0.016 0.000 0.310 30 R C 0.150 176.485 176.300 0.058 0.000 1.068 30 R CA -0.232 55.935 56.100 0.111 0.000 0.957 30 R CB 0.560 30.914 30.300 0.089 0.000 1.003 30 R HN 0.696 nan 8.270 nan 0.000 0.454 31 L N 1.141 122.415 121.223 0.085 0.000 2.509 31 L HA 0.056 4.386 4.340 -0.016 0.000 0.222 31 L C 0.675 177.587 176.870 0.069 0.000 1.123 31 L CA 0.337 55.218 54.840 0.068 0.000 0.856 31 L CB -0.032 42.081 42.059 0.090 0.000 0.985 31 L HN 0.677 nan 8.230 nan 0.000 0.456 32 S N -2.785 112.956 115.700 0.068 0.000 2.625 32 S HA 0.266 4.726 4.470 -0.016 0.000 0.271 32 S C 0.253 174.830 174.600 -0.038 0.000 1.161 32 S CA -0.814 57.405 58.200 0.032 0.000 0.820 32 S CB 1.369 64.644 63.200 0.125 0.000 1.137 32 S HN -0.058 nan 8.310 nan 0.000 0.470 33 E N 0.408 120.516 120.200 -0.153 0.000 2.478 33 E HA -0.047 4.294 4.350 -0.016 0.000 0.198 33 E C 0.905 177.368 176.600 -0.228 0.000 1.046 33 E CA 0.641 56.928 56.400 -0.189 0.000 0.870 33 E CB -0.364 29.207 29.700 -0.215 0.000 0.818 33 E HN 0.622 nan 8.360 nan 0.000 0.527 34 H N 0.181 119.203 119.070 -0.080 0.000 2.529 34 H HA 0.172 4.718 4.556 -0.017 0.000 0.277 34 H C 0.849 176.088 175.328 -0.149 0.000 0.999 34 H CA 0.538 56.480 56.048 -0.177 0.000 1.256 34 H CB 0.007 29.527 29.762 -0.402 0.000 1.402 34 H HN 0.027 nan 8.280 nan 0.000 0.566 35 A N 1.057 123.889 122.820 0.020 0.000 2.351 35 A HA 0.370 4.680 4.320 -0.016 0.000 0.257 35 A C 0.232 177.805 177.584 -0.018 0.000 1.087 35 A CA -0.036 52.022 52.037 0.034 0.000 0.798 35 A CB 0.373 19.429 19.000 0.094 0.000 1.033 35 A HN 0.183 nan 8.150 nan 0.000 0.488 36 T N 1.376 115.891 114.554 -0.065 0.000 2.824 36 T HA 0.576 4.916 4.350 -0.016 0.000 0.282 36 T C 0.200 174.759 174.700 -0.234 0.000 0.993 36 T CA 0.281 62.229 62.100 -0.254 0.000 0.967 36 T CB 1.448 69.930 68.868 -0.643 0.000 0.960 36 T HN 1.129 nan 8.240 nan 0.000 0.441 37 A N 5.061 127.773 122.820 -0.181 0.000 2.524 37 A HA 0.443 4.753 4.320 -0.016 0.000 0.250 37 A C -2.265 175.173 177.584 -0.243 0.000 1.078 37 A CA -0.819 51.076 52.037 -0.236 0.000 0.761 37 A CB -0.541 18.517 19.000 0.095 0.000 1.012 37 A HN 0.482 nan 8.150 nan 0.000 0.500 38 P HA 0.243 nan 4.420 nan 0.000 0.269 38 P C 0.045 177.468 177.300 0.205 0.000 1.215 38 P CA 0.344 63.456 63.100 0.019 0.000 0.780 38 P CB 0.787 32.366 31.700 -0.202 0.000 0.898 39 T N -0.304 114.484 114.554 0.390 0.000 2.906 39 T HA 0.664 5.004 4.350 -0.016 0.000 0.295 39 T C -0.870 173.921 174.700 0.151 0.000 1.075 39 T CA -1.079 61.215 62.100 0.323 0.000 1.005 39 T CB 1.838 70.862 68.868 0.260 0.000 1.136 39 T HN 0.353 nan 8.240 nan 0.000 0.498 40 R N 0.506 120.996 120.500 -0.016 0.000 2.539 40 R HA 0.501 4.831 4.340 -0.016 0.000 0.295 40 R C 1.180 177.407 176.300 -0.122 0.000 1.138 40 R CA -0.372 55.555 56.100 -0.287 0.000 0.936 40 R CB 0.781 30.578 30.300 -0.838 0.000 1.182 40 R HN 0.969 nan 8.270 nan 0.000 0.459 41 G N 1.706 110.459 108.800 -0.078 0.000 2.587 41 G HA2 -0.241 3.709 3.960 -0.016 0.000 0.217 41 G HA3 -0.241 3.709 3.960 -0.016 0.000 0.217 41 G C 0.429 175.294 174.900 -0.059 0.000 1.240 41 G CA 0.813 45.887 45.100 -0.044 0.000 0.794 41 G HN 0.530 nan 8.290 nan 0.000 0.580 42 S N 0.013 115.666 115.700 -0.078 0.000 2.586 42 S HA 0.523 4.983 4.470 -0.016 0.000 0.274 42 S C 1.520 176.069 174.600 -0.085 0.000 1.281 42 S CA 0.367 58.526 58.200 -0.067 0.000 1.035 42 S CB 1.527 64.691 63.200 -0.060 0.000 0.962 42 S HN 0.727 nan 8.310 nan 0.000 0.512 43 A N 4.477 127.263 122.820 -0.057 0.000 2.019 43 A HA 0.019 4.329 4.320 -0.016 0.000 0.219 43 A C 1.692 179.240 177.584 -0.061 0.000 1.164 43 A CA 0.963 52.970 52.037 -0.051 0.000 0.644 43 A CB -0.228 18.758 19.000 -0.023 0.000 0.805 43 A HN 0.749 nan 8.150 nan 0.000 0.449 44 R N -0.702 119.761 120.500 -0.060 0.000 2.652 44 R HA 0.433 4.763 4.340 -0.016 0.000 0.372 44 R C 0.184 176.440 176.300 -0.073 0.000 1.104 44 R CA 0.332 56.398 56.100 -0.057 0.000 1.072 44 R CB -0.865 29.412 30.300 -0.039 0.000 1.367 44 R HN 0.381 nan 8.270 nan 0.000 0.577 45 A N 0.424 123.183 122.820 -0.102 0.000 2.386 45 A HA 0.485 4.795 4.320 -0.016 0.000 0.248 45 A C 1.382 178.892 177.584 -0.124 0.000 1.082 45 A CA 0.421 52.389 52.037 -0.114 0.000 0.789 45 A CB 0.514 19.429 19.000 -0.142 0.000 1.025 45 A HN 0.337 nan 8.150 nan 0.000 0.490 46 A N 1.593 124.353 122.820 -0.100 0.000 2.014 46 A HA 0.414 4.724 4.320 -0.016 0.000 0.218 46 A C 1.176 178.704 177.584 -0.092 0.000 1.163 46 A CA 1.571 53.557 52.037 -0.085 0.000 0.652 46 A CB -0.446 18.513 19.000 -0.068 0.000 0.808 46 A HN 1.788 nan 8.150 nan 0.000 0.449 47 G N -2.840 105.885 108.800 -0.125 0.000 2.690 47 G HA2 0.508 4.458 3.960 -0.016 0.000 0.293 47 G HA3 0.508 4.458 3.960 -0.016 0.000 0.293 47 G C -1.413 173.379 174.900 -0.179 0.000 1.399 47 G CA -0.623 44.423 45.100 -0.090 0.000 0.890 47 G HN 0.050 nan 8.290 nan 0.000 0.485 48 Y N 1.065 121.333 120.300 -0.054 0.000 2.304 48 Y HA 0.223 4.760 4.550 -0.021 0.000 0.328 48 Y C 0.599 176.451 175.900 -0.079 0.000 1.123 48 Y CA -0.205 57.863 58.100 -0.054 0.000 1.218 48 Y CB 1.093 39.521 38.460 -0.053 0.000 1.207 48 Y HN 0.329 nan 8.280 nan 0.000 0.495 49 D N 4.421 124.833 120.400 0.019 0.000 2.425 49 D HA 0.136 4.767 4.640 -0.016 0.000 0.247 49 D C -0.397 175.823 176.300 -0.133 0.000 1.147 49 D CA 0.287 54.212 54.000 -0.125 0.000 0.879 49 D CB 1.040 41.673 40.800 -0.278 0.000 1.179 49 D HN 0.388 nan 8.370 nan 0.000 0.456 50 L N 2.184 123.307 121.223 -0.166 0.000 2.322 50 L HA 0.366 4.697 4.340 -0.016 0.000 0.279 50 L C -0.521 176.234 176.870 -0.193 0.000 1.036 50 L CA -0.869 53.924 54.840 -0.079 0.000 0.807 50 L CB 0.728 42.770 42.059 -0.028 0.000 1.226 50 L HN 0.293 nan 8.230 nan 0.000 0.433 51 Y N 0.495 120.796 120.300 0.001 0.000 2.429 51 Y HA 0.270 4.812 4.550 -0.014 0.000 0.342 51 Y C 0.542 176.467 175.900 0.042 0.000 1.004 51 Y CA -0.412 57.699 58.100 0.019 0.000 1.075 51 Y CB 2.205 40.666 38.460 0.002 0.000 1.214 51 Y HN 0.478 nan 8.280 nan 0.000 0.455 52 S N 1.207 117.029 115.700 0.203 0.000 2.549 52 S HA 0.362 4.822 4.470 -0.016 0.000 0.279 52 S C 0.848 175.534 174.600 0.145 0.000 1.321 52 S CA 0.035 58.362 58.200 0.212 0.000 1.054 52 S CB 0.586 63.938 63.200 0.253 0.000 0.899 52 S HN 0.847 nan 8.310 nan 0.000 0.497 53 A N 4.307 127.183 122.820 0.093 0.000 2.275 53 A HA 0.376 4.686 4.320 -0.016 0.000 0.212 53 A C -0.368 176.762 177.584 -0.756 0.000 1.201 53 A CA 0.317 52.199 52.037 -0.257 0.000 0.843 53 A CB -0.082 18.763 19.000 -0.258 0.000 0.873 53 A HN 0.800 nan 8.150 nan 0.000 0.492 54 Y N -1.033 119.284 120.300 0.028 0.000 2.597 54 Y HA 0.384 4.923 4.550 -0.017 0.000 0.340 54 Y C -0.954 174.787 175.900 -0.265 0.000 1.097 54 Y CA -1.755 56.207 58.100 -0.230 0.000 1.037 54 Y CB 1.049 39.230 38.460 -0.465 0.000 1.305 54 Y HN 0.012 nan 8.280 nan 0.000 0.463 55 D N 1.297 121.574 120.400 -0.204 0.000 2.304 55 D HA 0.229 4.859 4.640 -0.016 0.000 0.250 55 D C -1.167 174.860 176.300 -0.455 0.000 1.107 55 D CA 0.454 54.334 54.000 -0.199 0.000 0.885 55 D CB 0.777 41.492 40.800 -0.143 0.000 1.192 55 D HN 0.384 nan 8.370 nan 0.000 0.436 56 Y N -0.201 120.108 120.300 0.016 0.000 2.477 56 Y HA 0.305 4.846 4.550 -0.014 0.000 0.347 56 Y C 0.371 176.260 175.900 -0.018 0.000 0.981 56 Y CA -0.861 57.246 58.100 0.011 0.000 1.033 56 Y CB 2.203 40.686 38.460 0.038 0.000 1.245 56 Y HN 0.023 nan 8.280 nan 0.000 0.455 57 T N 4.595 119.237 114.554 0.147 0.000 2.770 57 T HA 0.558 4.898 4.350 -0.016 0.000 0.283 57 T C -0.451 174.314 174.700 0.108 0.000 0.988 57 T CA -0.495 61.651 62.100 0.078 0.000 0.957 57 T CB 0.145 69.032 68.868 0.030 0.000 0.930 57 T HN 0.360 nan 8.240 nan 0.000 0.443 58 I N 5.749 126.391 120.570 0.120 0.000 2.328 58 I HA 0.318 4.478 4.170 -0.016 0.000 0.287 58 I C -2.339 173.828 176.117 0.083 0.000 1.012 58 I CA -2.550 58.815 61.300 0.109 0.000 1.195 58 I CB 1.405 39.487 38.000 0.137 0.000 1.350 58 I HN 0.270 nan 8.210 nan 0.000 0.464 59 P HA 0.173 nan 4.420 nan 0.000 0.272 59 P C -2.484 174.828 177.300 0.020 0.000 1.240 59 P CA -1.204 61.917 63.100 0.035 0.000 0.791 59 P CB -0.178 31.535 31.700 0.020 0.000 0.978 60 P HA -0.015 nan 4.420 nan 0.000 0.264 60 P C 0.234 177.519 177.300 -0.025 0.000 1.183 60 P CA 0.781 63.883 63.100 0.004 0.000 0.763 60 P CB -0.198 31.514 31.700 0.021 0.000 0.807 61 M N -1.303 118.262 119.600 -0.059 0.000 2.682 61 M HA -0.202 4.268 4.480 -0.016 0.000 0.196 61 M C -0.144 176.101 176.300 -0.092 0.000 0.542 61 M CA 1.447 56.710 55.300 -0.061 0.000 0.593 61 M CB -2.294 30.295 32.600 -0.018 0.000 2.183 61 M HN 0.484 nan 8.290 nan 0.000 0.663 62 E N 0.731 120.865 120.200 -0.109 0.000 2.355 62 E HA 0.717 5.057 4.350 -0.016 0.000 0.261 62 E C 0.073 176.614 176.600 -0.098 0.000 0.943 62 E CA -0.842 55.506 56.400 -0.085 0.000 0.806 62 E CB 2.420 32.101 29.700 -0.032 0.000 1.286 62 E HN 0.432 nan 8.360 nan 0.000 0.424 63 K N -0.856 119.523 120.400 -0.036 0.000 2.350 63 K HA 0.871 5.182 4.320 -0.016 0.000 0.241 63 K C -1.214 175.400 176.600 0.024 0.000 0.994 63 K CA -0.990 55.331 56.287 0.057 0.000 0.839 63 K CB 2.204 34.804 32.500 0.168 0.000 1.244 63 K HN 0.429 nan 8.250 nan 0.000 0.443 64 A N 1.097 123.913 122.820 -0.007 0.000 2.549 64 A HA 0.522 4.833 4.320 -0.016 0.000 0.297 64 A C -1.389 176.097 177.584 -0.163 0.000 1.061 64 A CA -0.861 51.127 52.037 -0.082 0.000 0.690 64 A CB 1.944 20.873 19.000 -0.119 0.000 1.287 64 A HN 0.383 nan 8.150 nan 0.000 0.402 65 V N 1.988 121.793 119.914 -0.182 0.000 2.364 65 V HA 0.365 4.475 4.120 -0.016 0.000 0.272 65 V C -0.195 175.659 176.094 -0.400 0.000 1.036 65 V CA -0.358 61.823 62.300 -0.199 0.000 0.880 65 V CB 1.178 32.950 31.823 -0.085 0.000 0.991 65 V HN 0.611 nan 8.190 nan 0.000 0.460 66 V N 6.525 126.187 119.914 -0.420 0.000 2.370 66 V HA 0.419 4.530 4.120 -0.016 0.000 0.279 66 V C 0.230 176.269 176.094 -0.090 0.000 1.029 66 V CA -0.904 61.039 62.300 -0.595 0.000 0.870 66 V CB 1.548 33.127 31.823 -0.408 0.000 0.984 66 V HN 0.681 nan 8.190 nan 0.000 0.451 67 K N 2.814 123.327 120.400 0.189 0.000 2.172 67 K HA 0.353 4.664 4.320 -0.016 0.000 0.276 67 K C 1.168 177.953 176.600 0.308 0.000 1.013 67 K CA -0.152 56.295 56.287 0.267 0.000 0.913 67 K CB 1.623 34.338 32.500 0.359 0.000 1.055 67 K HN 0.839 nan 8.250 nan 0.000 0.461 68 T N -2.509 112.173 114.554 0.214 0.000 3.057 68 T HA -0.019 4.321 4.350 -0.016 0.000 0.254 68 T C -0.063 174.747 174.700 0.183 0.000 1.094 68 T CA 0.022 62.232 62.100 0.183 0.000 1.088 68 T CB -0.082 68.868 68.868 0.137 0.000 0.934 68 T HN 0.531 nan 8.240 nan 0.000 0.497 69 D N 1.399 121.931 120.400 0.219 0.000 2.751 69 D HA -0.130 4.500 4.640 -0.016 0.000 0.233 69 D C -0.141 176.258 176.300 0.165 0.000 1.149 69 D CA 1.053 55.175 54.000 0.204 0.000 0.682 69 D CB -1.844 39.090 40.800 0.223 0.000 1.068 69 D HN 0.889 nan 8.370 nan 0.000 0.429 70 I N -2.652 118.016 120.570 0.163 0.000 2.646 70 I HA 0.559 4.719 4.170 -0.016 0.000 0.299 70 I C -0.128 176.081 176.117 0.155 0.000 1.036 70 I CA -1.091 60.321 61.300 0.186 0.000 1.074 70 I CB 1.970 40.092 38.000 0.203 0.000 1.258 70 I HN -0.108 nan 8.210 nan 0.000 0.430 71 Q N 5.923 125.805 119.800 0.137 0.000 2.306 71 Q HA 0.771 5.101 4.340 -0.016 0.000 0.265 71 Q C -0.948 175.126 176.000 0.124 0.000 1.022 71 Q CA -0.915 54.931 55.803 0.071 0.000 0.853 71 Q CB 2.820 31.545 28.738 -0.022 0.000 1.327 71 Q HN 0.859 nan 8.270 nan 0.000 0.449 72 I N -1.942 118.691 120.570 0.105 0.000 2.740 72 I HA 0.895 5.056 4.170 -0.016 0.000 0.303 72 I C -1.187 174.976 176.117 0.076 0.000 1.044 72 I CA -1.373 60.000 61.300 0.121 0.000 1.064 72 I CB 2.315 40.388 38.000 0.123 0.000 1.249 72 I HN 0.725 nan 8.210 nan 0.000 0.433 73 A N 6.320 129.179 122.820 0.065 0.000 2.323 73 A HA 0.676 4.986 4.320 -0.016 0.000 0.305 73 A C -0.571 177.045 177.584 0.053 0.000 1.275 73 A CA -0.523 51.543 52.037 0.048 0.000 0.804 73 A CB 0.467 19.479 19.000 0.020 0.000 1.152 73 A HN 0.752 nan 8.150 nan 0.000 0.487 74 L N 3.449 124.714 121.223 0.070 0.000 2.439 74 L HA 0.298 4.628 4.340 -0.016 0.000 0.269 74 L C -1.669 175.237 176.870 0.059 0.000 1.179 74 L CA -1.519 53.361 54.840 0.067 0.000 0.828 74 L CB 0.491 42.607 42.059 0.095 0.000 1.106 74 L HN 0.464 nan 8.230 nan 0.000 0.467 75 P HA -0.003 nan 4.420 nan 0.000 0.270 75 P C -0.506 176.834 177.300 0.067 0.000 1.223 75 P CA -0.327 62.804 63.100 0.051 0.000 0.785 75 P CB 0.645 32.373 31.700 0.047 0.000 0.923 76 S N 0.506 116.241 115.700 0.058 0.000 2.562 76 S HA 0.394 4.854 4.470 -0.016 0.000 0.281 76 S C 1.266 175.932 174.600 0.110 0.000 1.333 76 S CA 0.875 59.115 58.200 0.067 0.000 1.052 76 S CB -1.048 62.174 63.200 0.037 0.000 0.884 76 S HN 0.904 nan 8.310 nan 0.000 0.506 77 G N 2.073 110.989 108.800 0.194 0.000 2.159 77 G HA2 -0.205 3.745 3.960 -0.016 0.000 0.227 77 G HA3 -0.205 3.745 3.960 -0.016 0.000 0.227 77 G C 0.281 175.317 174.900 0.226 0.000 0.986 77 G CA 0.049 45.306 45.100 0.261 0.000 0.651 77 G HN 1.837 nan 8.290 nan 0.000 0.523 78 C N -1.331 118.111 119.300 0.238 0.000 3.291 78 C HA 0.949 5.400 4.460 -0.016 0.000 0.316 78 C C -0.161 174.979 174.990 0.250 0.000 1.391 78 C CA -1.186 57.926 59.018 0.157 0.000 1.394 78 C CB 1.038 28.801 27.740 0.038 0.000 1.744 78 C HN 1.440 nan 8.230 nan 0.000 0.461 79 Y N 0.332 120.669 120.300 0.060 0.000 2.631 79 Y HA 0.839 5.359 4.550 -0.051 0.000 0.328 79 Y C 0.100 176.029 175.900 0.048 0.000 1.118 79 Y CA -0.546 57.597 58.100 0.072 0.000 1.206 79 Y CB 1.117 39.601 38.460 0.040 0.000 1.337 79 Y HN 1.102 nan 8.280 nan 0.000 0.515 80 G N 1.794 110.576 108.800 -0.030 0.000 2.384 80 G HA2 0.455 4.405 3.960 -0.016 0.000 0.316 80 G HA3 0.455 4.405 3.960 -0.016 0.000 0.316 80 G C -1.406 173.390 174.900 -0.172 0.000 1.160 80 G CA -1.097 43.911 45.100 -0.152 0.000 0.936 80 G HN 0.779 nan 8.290 nan 0.000 0.455 81 R N 2.624 122.912 120.500 -0.354 0.000 2.254 81 R HA 0.425 4.755 4.340 -0.016 0.000 0.318 81 R C -0.575 175.687 176.300 -0.062 0.000 1.031 81 R CA -0.494 55.525 56.100 -0.135 0.000 0.905 81 R CB 1.195 31.381 30.300 -0.189 0.000 1.050 81 R HN 0.276 nan 8.270 nan 0.000 0.456 82 V N 4.627 124.534 119.914 -0.013 0.000 2.408 82 V HA 0.451 4.562 4.120 -0.016 0.000 0.267 82 V C 0.207 176.275 176.094 -0.044 0.000 1.047 82 V CA -0.193 62.087 62.300 -0.033 0.000 0.937 82 V CB 0.742 32.541 31.823 -0.040 0.000 0.999 82 V HN 0.924 nan 8.190 nan 0.000 0.472 83 A N 7.707 130.496 122.820 -0.050 0.000 2.386 83 A HA 0.995 5.305 4.320 -0.016 0.000 0.308 83 A C -2.936 174.615 177.584 -0.056 0.000 1.128 83 A CA -2.085 49.924 52.037 -0.048 0.000 0.789 83 A CB 1.794 20.768 19.000 -0.044 0.000 1.325 83 A HN 0.597 nan 8.150 nan 0.000 0.437 84 P HA 0.289 nan 4.420 nan 0.000 0.275 84 P C -0.767 176.507 177.300 -0.045 0.000 1.227 84 P CA -0.184 62.887 63.100 -0.048 0.000 0.781 84 P CB 0.450 32.134 31.700 -0.026 0.000 0.906 85 R N 1.663 122.135 120.500 -0.047 0.000 2.442 85 R HA 0.143 4.473 4.340 -0.016 0.000 0.291 85 R C 1.289 177.573 176.300 -0.027 0.000 1.069 85 R CA 0.015 56.092 56.100 -0.039 0.000 1.022 85 R CB 0.039 30.319 30.300 -0.034 0.000 0.976 85 R HN 0.496 nan 8.270 nan 0.000 0.443 86 S N 2.319 118.003 115.700 -0.027 0.000 2.359 86 S HA -0.150 4.310 4.470 -0.016 0.000 0.224 86 S C 1.986 176.572 174.600 -0.023 0.000 1.035 86 S CA 1.635 59.820 58.200 -0.025 0.000 1.018 86 S CB -0.174 63.008 63.200 -0.029 0.000 0.876 86 S HN 0.924 nan 8.310 nan 0.000 0.448 87 G N 1.634 110.426 108.800 -0.013 0.000 2.418 87 G HA2 -0.122 3.828 3.960 -0.016 0.000 0.217 87 G HA3 -0.122 3.828 3.960 -0.016 0.000 0.217 87 G C 1.321 176.223 174.900 0.004 0.000 1.158 87 G CA 0.546 45.641 45.100 -0.008 0.000 0.771 87 G HN 0.430 nan 8.290 nan 0.000 0.545 88 L N 0.551 121.798 121.223 0.040 0.000 2.131 88 L HA -0.079 4.251 4.340 -0.016 0.000 0.210 88 L C 3.373 180.246 176.870 0.005 0.000 1.092 88 L CA 0.976 55.856 54.840 0.066 0.000 0.759 88 L CB -0.415 41.641 42.059 -0.004 0.000 0.903 88 L HN 0.338 nan 8.230 nan 0.000 0.435 89 A N 0.078 122.894 122.820 -0.006 0.000 1.854 89 A HA -0.084 4.227 4.320 -0.016 0.000 0.214 89 A C 2.513 180.079 177.584 -0.031 0.000 1.192 89 A CA 1.539 53.586 52.037 0.017 0.000 0.611 89 A CB -0.650 18.360 19.000 0.017 0.000 0.832 89 A HN 0.365 nan 8.150 nan 0.000 0.442 90 A N -0.658 122.122 122.820 -0.066 0.000 1.969 90 A HA -0.070 4.240 4.320 -0.016 0.000 0.218 90 A C 2.108 179.602 177.584 -0.149 0.000 1.169 90 A CA 1.666 53.639 52.037 -0.107 0.000 0.635 90 A CB -0.251 18.695 19.000 -0.089 0.000 0.810 90 A HN 0.521 nan 8.150 nan 0.000 0.445 91 K N -1.882 118.393 120.400 -0.207 0.000 2.202 91 K HA 0.073 4.383 4.320 -0.016 0.000 0.201 91 K C 0.892 177.201 176.600 -0.485 0.000 1.051 91 K CA 0.852 56.891 56.287 -0.414 0.000 0.977 91 K CB 0.078 32.164 32.500 -0.691 0.000 0.792 91 K HN 0.530 nan 8.250 nan 0.000 0.469 92 H N -1.431 117.666 119.070 0.045 0.000 3.058 92 H HA 0.128 4.673 4.556 -0.017 0.000 0.266 92 H C -0.370 175.039 175.328 0.134 0.000 1.135 92 H CA -0.315 55.777 56.048 0.073 0.000 1.174 92 H CB 0.585 30.363 29.762 0.026 0.000 1.581 92 H HN 0.035 nan 8.280 nan 0.000 0.553 93 F N 1.357 121.323 119.950 0.026 0.000 3.080 93 F HA -0.216 4.300 4.527 -0.019 0.000 0.292 93 F C -0.848 174.976 175.800 0.041 0.000 0.891 93 F CA -0.327 57.718 58.000 0.075 0.000 1.086 93 F CB -1.492 37.584 39.000 0.127 0.000 1.095 93 F HN -0.020 nan 8.300 nan 0.000 0.633 94 I N 1.185 121.832 120.570 0.129 0.000 2.359 94 I HA 0.332 4.492 4.170 -0.016 0.000 0.294 94 I C 0.458 176.583 176.117 0.013 0.000 0.987 94 I CA -0.186 61.052 61.300 -0.103 0.000 1.225 94 I CB 1.436 39.203 38.000 -0.387 0.000 1.366 94 I HN 0.105 nan 8.210 nan 0.000 0.466 95 D N 4.719 125.119 120.400 -0.000 0.000 2.493 95 D HA 0.580 5.210 4.640 -0.016 0.000 0.239 95 D C -1.271 174.933 176.300 -0.160 0.000 1.049 95 D CA -0.341 53.702 54.000 0.072 0.000 1.008 95 D CB 2.488 43.533 40.800 0.408 0.000 1.398 95 D HN 0.111 nan 8.370 nan 0.000 0.513 96 V N 1.317 121.106 119.914 -0.210 0.000 2.417 96 V HA 0.778 4.888 4.120 -0.016 0.000 0.291 96 V C 0.904 176.682 176.094 -0.525 0.000 1.024 96 V CA -0.446 61.631 62.300 -0.371 0.000 0.861 96 V CB 1.208 32.913 31.823 -0.196 0.000 0.985 96 V HN 0.630 nan 8.190 nan 0.000 0.436 97 G N 2.299 110.527 108.800 -0.952 0.000 2.552 97 G HA2 0.731 4.681 3.960 -0.016 0.000 0.318 97 G HA3 0.731 4.681 3.960 -0.016 0.000 0.318 97 G C 0.388 175.104 174.900 -0.307 0.000 1.240 97 G CA 0.331 44.967 45.100 -0.772 0.000 1.002 97 G HN 1.494 nan 8.290 nan 0.000 0.493 98 A N -1.070 121.681 122.820 -0.115 0.000 5.308 98 A HA 0.254 4.565 4.320 -0.016 0.000 0.321 98 A C 2.312 179.864 177.584 -0.054 0.000 1.849 98 A CA 3.365 55.365 52.037 -0.061 0.000 0.713 98 A CB -1.410 17.546 19.000 -0.074 0.000 1.360 98 A HN 2.916 nan 8.150 nan 0.000 0.384 99 G N -4.177 104.590 108.800 -0.055 0.000 2.201 99 G HA2 0.134 4.085 3.960 -0.016 0.000 0.212 99 G HA3 0.134 4.085 3.960 -0.016 0.000 0.212 99 G C 0.386 175.330 174.900 0.073 0.000 0.994 99 G CA 0.668 45.761 45.100 -0.011 0.000 0.644 99 G HN 1.997 nan 8.290 nan 0.000 0.508 100 V N 2.614 122.560 119.914 0.053 0.000 2.334 100 V HA 0.513 4.624 4.120 -0.016 0.000 0.267 100 V C 0.527 176.664 176.094 0.071 0.000 1.040 100 V CA -0.385 61.986 62.300 0.119 0.000 0.866 100 V CB 1.139 32.914 31.823 -0.079 0.000 1.019 100 V HN 0.317 nan 8.190 nan 0.000 0.468 101 I N 4.315 124.993 120.570 0.180 0.000 2.312 101 I HA 0.309 4.470 4.170 -0.016 0.000 0.290 101 I C 0.146 176.374 176.117 0.186 0.000 1.008 101 I CA -0.510 60.833 61.300 0.071 0.000 1.226 101 I CB 1.130 39.187 38.000 0.094 0.000 1.371 101 I HN 0.481 nan 8.210 nan 0.000 0.468 102 D N 5.435 125.910 120.400 0.124 0.000 2.382 102 D HA -0.048 4.582 4.640 -0.016 0.000 0.240 102 D C 1.123 177.564 176.300 0.235 0.000 1.146 102 D CA 0.126 54.238 54.000 0.187 0.000 0.897 102 D CB 1.099 41.986 40.800 0.144 0.000 1.197 102 D HN 0.567 nan 8.370 nan 0.000 0.432 103 E N 0.590 120.940 120.200 0.251 0.000 2.171 103 E HA -0.231 4.109 4.350 -0.016 0.000 0.197 103 E C 0.583 177.273 176.600 0.150 0.000 0.997 103 E CA 1.135 57.658 56.400 0.205 0.000 0.810 103 E CB 0.231 30.058 29.700 0.213 0.000 0.738 103 E HN 0.438 nan 8.360 nan 0.000 0.467 104 D N -0.954 119.532 120.400 0.143 0.000 2.328 104 D HA -0.119 4.511 4.640 -0.016 0.000 0.221 104 D C -0.033 176.354 176.300 0.145 0.000 1.072 104 D CA -0.308 53.757 54.000 0.108 0.000 0.850 104 D CB -0.683 40.159 40.800 0.070 0.000 0.922 104 D HN 0.140 nan 8.370 nan 0.000 0.516 105 Y N 1.649 121.984 120.300 0.058 0.000 2.402 105 Y HA 0.318 4.859 4.550 -0.015 0.000 0.333 105 Y C 0.729 176.658 175.900 0.049 0.000 1.076 105 Y CA -0.351 57.781 58.100 0.053 0.000 1.299 105 Y CB 0.784 39.281 38.460 0.062 0.000 1.197 105 Y HN -0.253 nan 8.280 nan 0.000 0.517 106 R N 4.191 124.364 120.500 -0.545 0.000 2.565 106 R HA 0.250 4.580 4.340 -0.016 0.000 0.347 106 R C 0.484 176.415 176.300 -0.614 0.000 1.010 106 R CA 0.269 56.117 56.100 -0.421 0.000 1.126 106 R CB 0.503 30.684 30.300 -0.198 0.000 1.331 106 R HN 0.882 nan 8.270 nan 0.000 0.552 107 G N 0.693 108.695 108.800 -1.331 0.000 2.563 107 G HA2 -0.029 3.921 3.960 -0.016 0.000 0.283 107 G HA3 -0.029 3.921 3.960 -0.016 0.000 0.283 107 G C -0.047 174.682 174.900 -0.286 0.000 1.309 107 G CA -0.405 44.257 45.100 -0.730 0.000 1.022 107 G HN 0.076 nan 8.290 nan 0.000 0.501 108 N N -0.445 118.285 118.700 0.050 0.000 2.452 108 N HA 0.022 4.752 4.740 -0.016 0.000 0.266 108 N C 0.186 175.882 175.510 0.310 0.000 1.209 108 N CA -0.141 53.010 53.050 0.168 0.000 0.929 108 N CB 0.794 39.375 38.487 0.157 0.000 1.063 108 N HN 0.068 nan 8.380 nan 0.000 0.472 109 V N 2.870 122.947 119.914 0.272 0.000 2.479 109 V HA 0.304 4.414 4.120 -0.016 0.000 0.281 109 V C 1.223 177.407 176.094 0.149 0.000 1.031 109 V CA -0.222 62.224 62.300 0.244 0.000 1.038 109 V CB 0.479 32.413 31.823 0.185 0.000 0.981 109 V HN 0.702 nan 8.190 nan 0.000 0.478 110 G N 3.859 112.714 108.800 0.092 0.000 2.416 110 G HA2 0.600 4.550 3.960 -0.016 0.000 0.329 110 G HA3 0.600 4.550 3.960 -0.016 0.000 0.329 110 G C -1.083 173.803 174.900 -0.024 0.000 1.173 110 G CA -0.482 44.639 45.100 0.036 0.000 0.929 110 G HN 0.536 nan 8.290 nan 0.000 0.475 111 V N 2.108 121.987 119.914 -0.059 0.000 2.398 111 V HA 0.308 4.418 4.120 -0.016 0.000 0.286 111 V C -0.006 175.993 176.094 -0.159 0.000 1.026 111 V CA -0.677 61.561 62.300 -0.102 0.000 0.868 111 V CB 1.593 33.363 31.823 -0.088 0.000 0.982 111 V HN 0.512 nan 8.190 nan 0.000 0.443 112 V N 7.030 126.824 119.914 -0.200 0.000 2.348 112 V HA 0.374 4.484 4.120 -0.016 0.000 0.270 112 V C 0.037 175.894 176.094 -0.394 0.000 1.037 112 V CA -0.236 61.916 62.300 -0.247 0.000 0.872 112 V CB 1.051 32.731 31.823 -0.239 0.000 1.002 112 V HN 0.598 nan 8.190 nan 0.000 0.464 113 L N 5.478 126.535 121.223 -0.277 0.000 2.309 113 L HA 0.602 4.932 4.340 -0.016 0.000 0.282 113 L C -0.858 175.931 176.870 -0.134 0.000 1.036 113 L CA -0.386 54.293 54.840 -0.268 0.000 0.806 113 L CB 1.544 43.512 42.059 -0.151 0.000 1.220 113 L HN 0.409 nan 8.230 nan 0.000 0.429 114 F N 1.582 121.337 119.950 -0.326 0.000 2.444 114 F HA 0.317 4.836 4.527 -0.014 0.000 0.342 114 F C 0.322 175.691 175.800 -0.719 0.000 1.121 114 F CA -1.514 56.139 58.000 -0.578 0.000 0.997 114 F CB 1.356 39.855 39.000 -0.834 0.000 1.130 114 F HN 0.346 nan 8.300 nan 0.000 0.454 115 N N 3.048 121.486 118.700 -0.436 0.000 2.501 115 N HA 0.229 4.959 4.740 -0.016 0.000 0.245 115 N C -0.431 174.784 175.510 -0.492 0.000 0.974 115 N CA -0.248 52.581 53.050 -0.368 0.000 0.941 115 N CB 0.135 38.549 38.487 -0.123 0.000 1.122 115 N HN 0.273 nan 8.380 nan 0.000 0.507 116 F N 0.777 120.523 119.950 -0.340 0.000 2.693 116 F HA 0.410 4.925 4.527 -0.020 0.000 0.303 116 F C 1.770 177.161 175.800 -0.682 0.000 1.097 116 F CA -0.529 57.052 58.000 -0.699 0.000 1.330 116 F CB -0.240 37.911 39.000 -1.415 0.000 1.067 116 F HN 0.407 nan 8.300 nan 0.000 0.565 117 G N 0.158 108.880 108.800 -0.130 0.000 2.634 117 G HA2 0.130 4.081 3.960 -0.016 0.000 0.255 117 G HA3 0.130 4.081 3.960 -0.016 0.000 0.255 117 G C 0.827 175.773 174.900 0.078 0.000 1.205 117 G CA -0.415 44.753 45.100 0.114 0.000 0.884 117 G HN 0.232 nan 8.290 nan 0.000 0.549 118 K N -0.507 119.968 120.400 0.126 0.000 2.400 118 K HA 0.095 4.405 4.320 -0.016 0.000 0.194 118 K C 0.637 177.285 176.600 0.080 0.000 1.033 118 K CA 0.570 56.909 56.287 0.086 0.000 1.021 118 K CB 0.346 32.901 32.500 0.091 0.000 0.808 118 K HN 0.538 nan 8.250 nan 0.000 0.505 119 E N 1.615 121.878 120.200 0.104 0.000 2.212 119 E HA 0.111 4.451 4.350 -0.016 0.000 0.270 119 E C -0.863 175.800 176.600 0.106 0.000 0.956 119 E CA -0.821 55.637 56.400 0.097 0.000 0.825 119 E CB 1.362 31.129 29.700 0.112 0.000 1.167 119 E HN 0.066 nan 8.360 nan 0.000 0.400 120 K N 1.180 121.630 120.400 0.083 0.000 2.469 120 K HA 0.084 4.394 4.320 -0.016 0.000 0.274 120 K C -0.801 175.883 176.600 0.140 0.000 0.983 120 K CA 0.072 56.413 56.287 0.090 0.000 0.974 120 K CB 0.484 33.013 32.500 0.047 0.000 0.913 120 K HN 0.358 nan 8.250 nan 0.000 0.493 121 F N 1.579 121.523 119.950 -0.011 0.000 2.467 121 F HA 0.272 4.791 4.527 -0.014 0.000 0.336 121 F C -0.798 174.993 175.800 -0.015 0.000 1.123 121 F CA -0.906 57.075 58.000 -0.031 0.000 0.964 121 F CB 1.623 40.605 39.000 -0.030 0.000 1.136 121 F HN 0.530 nan 8.300 nan 0.000 0.447 122 E N 5.235 125.024 120.200 -0.685 0.000 2.146 122 E HA 0.320 4.660 4.350 -0.016 0.000 0.282 122 E C -0.948 175.257 176.600 -0.657 0.000 0.989 122 E CA -0.465 55.657 56.400 -0.462 0.000 0.799 122 E CB 2.083 31.589 29.700 -0.325 0.000 1.088 122 E HN 0.382 nan 8.360 nan 0.000 0.397 123 V N 4.769 124.529 119.914 -0.257 0.000 2.383 123 V HA 0.178 4.288 4.120 -0.016 0.000 0.275 123 V C 0.361 176.443 176.094 -0.021 0.000 1.036 123 V CA -0.715 61.538 62.300 -0.077 0.000 0.889 123 V CB 1.088 33.025 31.823 0.190 0.000 0.985 123 V HN 0.351 nan 8.190 nan 0.000 0.459 124 K N 4.019 124.395 120.400 -0.040 0.000 2.098 124 K HA 0.337 4.647 4.320 -0.016 0.000 0.261 124 K C 0.173 176.788 176.600 0.024 0.000 0.987 124 K CA -0.731 55.544 56.287 -0.020 0.000 0.916 124 K CB 1.182 33.661 32.500 -0.035 0.000 1.039 124 K HN 0.797 nan 8.250 nan 0.000 0.455 125 K N -0.361 120.035 120.400 -0.006 0.000 2.524 125 K HA 0.089 4.399 4.320 -0.016 0.000 0.279 125 K C 0.679 177.296 176.600 0.029 0.000 0.993 125 K CA 0.835 57.115 56.287 -0.012 0.000 1.030 125 K CB -0.126 32.315 32.500 -0.097 0.000 0.891 125 K HN 0.699 nan 8.250 nan 0.000 0.488 126 G N 1.860 110.707 108.800 0.078 0.000 2.176 126 G HA2 -0.219 3.731 3.960 -0.016 0.000 0.253 126 G HA3 -0.219 3.731 3.960 -0.016 0.000 0.253 126 G C -0.570 174.487 174.900 0.262 0.000 0.979 126 G CA 0.282 45.474 45.100 0.152 0.000 0.641 126 G HN 0.764 nan 8.290 nan 0.000 0.530 127 D N 0.592 121.091 120.400 0.164 0.000 2.345 127 D HA 0.429 5.060 4.640 -0.016 0.000 0.247 127 D C 1.027 177.351 176.300 0.039 0.000 1.108 127 D CA -0.162 53.903 54.000 0.108 0.000 0.894 127 D CB 0.470 41.310 40.800 0.067 0.000 1.203 127 D HN 0.315 nan 8.370 nan 0.000 0.430 128 R N 2.382 122.822 120.500 -0.101 0.000 2.316 128 R HA 0.154 4.484 4.340 -0.016 0.000 0.314 128 R C 0.948 177.185 176.300 -0.104 0.000 1.069 128 R CA -0.090 55.834 56.100 -0.294 0.000 0.959 128 R CB 0.745 30.825 30.300 -0.366 0.000 0.987 128 R HN 0.497 nan 8.270 nan 0.000 0.446 129 I N -1.475 119.042 120.570 -0.088 0.000 4.227 129 I HA 0.401 4.561 4.170 -0.016 0.000 0.334 129 I C 0.065 176.151 176.117 -0.051 0.000 1.341 129 I CA 0.147 61.440 61.300 -0.012 0.000 1.123 129 I CB 0.199 38.221 38.000 0.037 0.000 1.097 129 I HN 0.465 nan 8.210 nan 0.000 0.399 130 A N 1.755 124.525 122.820 -0.083 0.000 2.536 130 A HA 0.684 4.994 4.320 -0.016 0.000 0.293 130 A C -1.517 176.017 177.584 -0.083 0.000 1.119 130 A CA -0.539 51.452 52.037 -0.077 0.000 0.654 130 A CB 1.158 20.114 19.000 -0.072 0.000 1.291 130 A HN 0.405 nan 8.150 nan 0.000 0.439 131 Q N -0.390 119.371 119.800 -0.065 0.000 2.433 131 Q HA 0.801 5.132 4.340 -0.016 0.000 0.279 131 Q C -1.680 174.302 176.000 -0.030 0.000 1.105 131 Q CA -0.879 54.893 55.803 -0.051 0.000 0.815 131 Q CB 2.112 30.814 28.738 -0.060 0.000 1.403 131 Q HN 0.938 nan 8.270 nan 0.000 0.435 132 L N 2.356 123.583 121.223 0.007 0.000 2.319 132 L HA 0.568 4.898 4.340 -0.016 0.000 0.281 132 L C -1.623 175.256 176.870 0.014 0.000 1.005 132 L CA -0.504 54.343 54.840 0.012 0.000 0.828 132 L CB 1.268 43.354 42.059 0.044 0.000 1.227 132 L HN 0.718 nan 8.230 nan 0.000 0.415 133 I N 4.381 124.918 120.570 -0.055 0.000 2.404 133 I HA 0.298 4.458 4.170 -0.016 0.000 0.293 133 I C -0.501 175.527 176.117 -0.150 0.000 0.992 133 I CA -0.601 60.648 61.300 -0.083 0.000 1.149 133 I CB 1.648 39.580 38.000 -0.114 0.000 1.315 133 I HN 0.532 nan 8.210 nan 0.000 0.446 134 C N 5.421 124.664 119.300 -0.095 0.000 2.158 134 C HA 0.202 4.652 4.460 -0.016 0.000 0.350 134 C C 0.567 175.460 174.990 -0.163 0.000 1.064 134 C CA -0.549 58.399 59.018 -0.117 0.000 1.507 134 C CB -1.525 26.203 27.740 -0.020 0.000 1.934 134 C HN 0.630 nan 8.230 nan 0.000 0.479 135 E N 2.577 122.585 120.200 -0.320 0.000 2.167 135 E HA 0.214 4.555 4.350 -0.016 0.000 0.284 135 E C -0.101 176.423 176.600 -0.126 0.000 1.016 135 E CA -0.249 55.997 56.400 -0.257 0.000 0.817 135 E CB 1.119 30.576 29.700 -0.406 0.000 1.080 135 E HN 0.596 nan 8.360 nan 0.000 0.397 136 R N 3.054 123.504 120.500 -0.084 0.000 2.491 136 R HA 0.348 4.678 4.340 -0.016 0.000 0.283 136 R C 0.339 176.562 176.300 -0.128 0.000 1.072 136 R CA 0.155 56.209 56.100 -0.076 0.000 1.048 136 R CB 0.167 30.408 30.300 -0.098 0.000 0.983 136 R HN 0.504 nan 8.270 nan 0.000 0.450 137 I N -1.678 118.803 120.570 -0.147 0.000 2.994 137 I HA 0.507 4.668 4.170 -0.016 0.000 0.306 137 I C -0.907 175.012 176.117 -0.330 0.000 1.195 137 I CA -1.305 59.831 61.300 -0.273 0.000 1.001 137 I CB 1.532 39.400 38.000 -0.220 0.000 1.244 137 I HN 0.167 nan 8.210 nan 0.000 0.437 138 F N 1.886 121.739 119.950 -0.162 0.000 2.370 138 F HA 0.434 4.974 4.527 0.022 0.000 0.324 138 F C -0.431 175.168 175.800 -0.335 0.000 1.116 138 F CA -0.375 57.546 58.000 -0.131 0.000 1.123 138 F CB 0.459 39.431 39.000 -0.046 0.000 1.238 138 F HN 0.282 nan 8.300 nan 0.000 0.536 139 Y N 1.863 122.310 120.300 0.246 0.000 2.915 139 Y HA 0.331 4.880 4.550 -0.001 0.000 0.350 139 Y C -1.879 174.072 175.900 0.086 0.000 1.061 139 Y CA -2.136 56.040 58.100 0.128 0.000 1.179 139 Y CB -0.562 37.956 38.460 0.098 0.000 1.180 139 Y HN 0.313 nan 8.280 nan 0.000 0.605 140 P HA 0.179 nan 4.420 nan 0.000 0.277 140 P C -0.239 177.097 177.300 0.061 0.000 1.240 140 P CA -0.358 62.778 63.100 0.059 0.000 0.798 140 P CB 1.499 33.208 31.700 0.014 0.000 0.979 141 E N 0.812 121.031 120.200 0.032 0.000 2.374 141 E HA 0.300 4.640 4.350 -0.016 0.000 0.260 141 E C -0.074 176.534 176.600 0.013 0.000 1.101 141 E CA -0.500 55.916 56.400 0.025 0.000 0.907 141 E CB 1.173 30.881 29.700 0.014 0.000 1.014 141 E HN 0.442 nan 8.360 nan 0.000 0.427 142 I N 0.799 121.377 120.570 0.014 0.000 2.460 142 I HA 0.198 4.358 4.170 -0.016 0.000 0.298 142 I C -0.300 175.820 176.117 0.004 0.000 0.989 142 I CA -0.432 60.872 61.300 0.008 0.000 1.173 142 I CB 1.217 39.223 38.000 0.011 0.000 1.338 142 I HN 0.385 nan 8.210 nan 0.000 0.456 143 E N 6.515 126.715 120.200 0.000 0.000 2.292 143 E HA 0.246 4.587 4.350 -0.016 0.000 0.272 143 E C -1.563 175.036 176.600 -0.001 0.000 0.881 143 E CA -0.673 55.726 56.400 -0.001 0.000 0.754 143 E CB 1.862 31.559 29.700 -0.005 0.000 1.201 143 E HN 0.637 nan 8.360 nan 0.000 0.425 144 E N 3.342 123.542 120.200 -0.000 0.000 2.197 144 E HA 0.385 4.725 4.350 -0.016 0.000 0.281 144 E C -0.616 175.984 176.600 -0.001 0.000 0.995 144 E CA -0.732 55.668 56.400 -0.001 0.000 0.808 144 E CB 1.387 31.087 29.700 0.000 0.000 1.093 144 E HN 0.365 nan 8.360 nan 0.000 0.394 145 V N 1.602 121.515 119.914 -0.002 0.000 3.103 145 V HA 0.322 4.432 4.120 -0.016 0.000 0.318 145 V C 0.689 176.782 176.094 -0.001 0.000 1.114 145 V CA -0.723 61.576 62.300 -0.002 0.000 1.020 145 V CB 1.876 33.698 31.823 -0.003 0.000 1.085 145 V HN 0.686 nan 8.190 nan 0.000 0.446 146 Q N 0.895 120.694 119.800 -0.001 0.000 2.123 146 Q HA 0.366 4.697 4.340 -0.016 0.000 0.199 146 Q C 0.725 176.724 176.000 -0.001 0.000 0.966 146 Q CA 1.636 57.438 55.803 -0.001 0.000 0.845 146 Q CB 0.215 28.952 28.738 -0.001 0.000 0.907 146 Q HN 1.169 nan 8.270 nan 0.000 0.439 147 A N -0.259 122.560 122.820 -0.001 0.000 2.540 147 A HA 0.554 4.864 4.320 -0.016 0.000 0.297 147 A C -0.841 176.742 177.584 -0.002 0.000 1.056 147 A CA -0.695 51.341 52.037 -0.001 0.000 0.700 147 A CB 0.699 19.698 19.000 -0.001 0.000 1.280 147 A HN 0.121 nan 8.150 nan 0.000 0.398 148 L N 0.000 121.222 121.223 -0.001 0.000 2.949 148 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 148 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 148 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502