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_C 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 55.320 55.300 0.034 0.000 0.988 24 M CB 0.000 32.620 32.600 0.034 0.000 1.302 25 Q N 1.279 121.095 119.800 0.028 0.000 2.282 25 Q HA 0.686 5.072 4.340 0.076 0.000 0.260 25 Q C -1.075 174.932 176.000 0.012 0.000 0.964 25 Q CA -0.612 55.205 55.803 0.022 0.000 0.880 25 Q CB 2.471 31.218 28.738 0.014 0.000 1.286 25 Q HN 0.324 nan 8.270 nan 0.000 0.445 26 L N 3.730 124.947 121.223 -0.011 0.000 2.265 26 L HA 0.452 4.837 4.340 0.076 0.000 0.288 26 L C -1.007 175.864 176.870 0.001 0.000 1.058 26 L CA 0.303 55.121 54.840 -0.037 0.000 0.809 26 L CB 0.844 42.814 42.059 -0.149 0.000 1.179 26 L HN 0.593 nan 8.230 nan 0.000 0.429 27 R N 4.844 125.361 120.500 0.029 0.000 2.604 27 R HA 0.712 5.098 4.340 0.076 0.000 0.287 27 R C -1.177 175.199 176.300 0.127 0.000 0.970 27 R CA -0.531 55.592 56.100 0.037 0.000 0.946 27 R CB 1.657 31.949 30.300 -0.014 0.000 1.127 27 R HN 0.709 nan 8.270 nan 0.000 0.473 28 F N -0.946 118.969 119.950 -0.058 0.000 2.662 28 F HA 0.852 5.425 4.527 0.076 0.000 0.312 28 F C -1.721 174.059 175.800 -0.033 0.000 1.113 28 F CA -1.190 56.784 58.000 -0.044 0.000 0.951 28 F CB 1.584 40.556 39.000 -0.047 0.000 1.344 28 F HN 0.534 nan 8.300 nan 0.000 0.462 29 A N 1.838 124.604 122.820 -0.089 0.000 2.449 29 A HA 0.751 5.116 4.320 0.076 0.000 0.302 29 A C -1.137 176.503 177.584 0.095 0.000 1.048 29 A CA -1.143 50.794 52.037 -0.167 0.000 0.708 29 A CB 1.458 20.389 19.000 -0.115 0.000 1.274 29 A HN 0.857 nan 8.150 nan 0.000 0.410 30 R N 1.594 122.134 120.500 0.067 0.000 2.389 30 R HA 0.308 4.693 4.340 0.076 0.000 0.295 30 R C 0.199 176.538 176.300 0.064 0.000 1.075 30 R CA -0.217 55.960 56.100 0.128 0.000 1.005 30 R CB 0.549 30.911 30.300 0.102 0.000 0.987 30 R HN 0.713 nan 8.270 nan 0.000 0.452 31 L N 1.078 122.350 121.223 0.082 0.000 2.446 31 L HA 0.051 4.437 4.340 0.076 0.000 0.219 31 L C 0.746 177.652 176.870 0.060 0.000 1.116 31 L CA 0.364 55.242 54.840 0.064 0.000 0.844 31 L CB 0.023 42.133 42.059 0.084 0.000 0.970 31 L HN 0.668 nan 8.230 nan 0.000 0.457 32 S N -2.556 113.180 115.700 0.060 0.000 2.607 32 S HA 0.291 4.806 4.470 0.076 0.000 0.273 32 S C 0.225 174.803 174.600 -0.036 0.000 1.148 32 S CA -0.795 57.417 58.200 0.020 0.000 0.833 32 S CB 1.543 64.797 63.200 0.091 0.000 1.130 32 S HN -0.057 nan 8.310 nan 0.000 0.470 33 E N 0.411 120.524 120.200 -0.145 0.000 2.511 33 E HA 0.003 4.398 4.350 0.076 0.000 0.196 33 E C 0.652 177.138 176.600 -0.191 0.000 1.066 33 E CA 0.472 56.775 56.400 -0.163 0.000 0.871 33 E CB -0.332 29.254 29.700 -0.190 0.000 0.863 33 E HN 0.619 nan 8.360 nan 0.000 0.520 34 H N -0.070 118.957 119.070 -0.072 0.000 2.551 34 H HA 0.224 4.825 4.556 0.075 0.000 0.266 34 H C 0.735 175.977 175.328 -0.144 0.000 0.977 34 H CA 0.314 56.265 56.048 -0.161 0.000 1.163 34 H CB 0.090 29.636 29.762 -0.361 0.000 1.381 34 H HN 0.020 nan 8.280 nan 0.000 0.581 35 A N 0.928 123.766 122.820 0.029 0.000 2.351 35 A HA 0.389 4.754 4.320 0.076 0.000 0.257 35 A C 0.242 177.818 177.584 -0.014 0.000 1.087 35 A CA -0.051 52.005 52.037 0.033 0.000 0.798 35 A CB 0.416 19.467 19.000 0.085 0.000 1.033 35 A HN 0.173 nan 8.150 nan 0.000 0.488 36 T N 1.437 115.955 114.554 -0.061 0.000 2.807 36 T HA 0.569 4.964 4.350 0.076 0.000 0.279 36 T C 0.255 174.834 174.700 -0.202 0.000 0.993 36 T CA 0.310 62.275 62.100 -0.225 0.000 0.970 36 T CB 1.380 69.891 68.868 -0.596 0.000 0.950 36 T HN 1.138 nan 8.240 nan 0.000 0.441 37 A N 5.283 128.010 122.820 -0.155 0.000 2.546 37 A HA 0.414 4.780 4.320 0.076 0.000 0.243 37 A C -2.244 175.194 177.584 -0.243 0.000 1.063 37 A CA -0.746 51.136 52.037 -0.258 0.000 0.757 37 A CB -0.535 18.511 19.000 0.077 0.000 0.991 37 A HN 0.473 nan 8.150 nan 0.000 0.503 38 P HA 0.228 nan 4.420 nan 0.000 0.269 38 P C 0.062 177.493 177.300 0.219 0.000 1.209 38 P CA 0.346 63.463 63.100 0.027 0.000 0.776 38 P CB 0.750 32.354 31.700 -0.159 0.000 0.876 39 T N -0.014 114.770 114.554 0.383 0.000 2.907 39 T HA 0.670 5.066 4.350 0.076 0.000 0.292 39 T C -0.732 174.014 174.700 0.077 0.000 1.043 39 T CA -1.058 61.215 62.100 0.288 0.000 1.003 39 T CB 1.853 70.863 68.868 0.237 0.000 1.084 39 T HN 0.325 nan 8.240 nan 0.000 0.483 40 R N 0.370 120.793 120.500 -0.128 0.000 2.539 40 R HA 0.481 4.866 4.340 0.076 0.000 0.295 40 R C 1.128 177.326 176.300 -0.170 0.000 1.138 40 R CA -0.422 55.464 56.100 -0.356 0.000 0.936 40 R CB 0.837 30.590 30.300 -0.912 0.000 1.182 40 R HN 0.988 nan 8.270 nan 0.000 0.459 41 G N 1.273 110.011 108.800 -0.104 0.000 2.402 41 G HA2 -0.169 3.837 3.960 0.076 0.000 0.216 41 G HA3 -0.169 3.837 3.960 0.076 0.000 0.216 41 G C 0.409 175.271 174.900 -0.063 0.000 1.162 41 G CA 0.572 45.640 45.100 -0.053 0.000 0.777 41 G HN 0.481 nan 8.290 nan 0.000 0.539 42 S N -0.286 115.362 115.700 -0.088 0.000 2.508 42 S HA 0.576 5.092 4.470 0.076 0.000 0.284 42 S C 1.437 175.984 174.600 -0.089 0.000 1.192 42 S CA 0.248 58.405 58.200 -0.073 0.000 1.070 42 S CB 1.616 64.777 63.200 -0.065 0.000 1.004 42 S HN 0.488 nan 8.310 nan 0.000 0.493 43 A N 4.999 127.783 122.820 -0.059 0.000 2.024 43 A HA -0.008 4.357 4.320 0.076 0.000 0.220 43 A C 1.850 179.398 177.584 -0.061 0.000 1.164 43 A CA 1.052 53.057 52.037 -0.054 0.000 0.643 43 A CB -0.230 18.755 19.000 -0.025 0.000 0.806 43 A HN 0.804 nan 8.150 nan 0.000 0.451 44 R N -0.791 119.673 120.500 -0.060 0.000 2.586 44 R HA 0.378 4.763 4.340 0.076 0.000 0.336 44 R C 0.142 176.401 176.300 -0.069 0.000 1.060 44 R CA 0.464 56.532 56.100 -0.054 0.000 1.079 44 R CB -0.069 30.209 30.300 -0.037 0.000 1.317 44 R HN 0.406 nan 8.270 nan 0.000 0.568 45 A N 0.441 123.202 122.820 -0.098 0.000 2.425 45 A HA 0.441 4.807 4.320 0.076 0.000 0.249 45 A C 1.384 178.900 177.584 -0.113 0.000 1.084 45 A CA 0.371 52.343 52.037 -0.109 0.000 0.781 45 A CB 0.624 19.539 19.000 -0.142 0.000 1.019 45 A HN 0.350 nan 8.150 nan 0.000 0.490 46 A N 2.168 124.935 122.820 -0.088 0.000 1.969 46 A HA 0.386 4.752 4.320 0.076 0.000 0.218 46 A C 1.231 178.771 177.584 -0.074 0.000 1.169 46 A CA 1.644 53.638 52.037 -0.072 0.000 0.635 46 A CB -0.473 18.491 19.000 -0.060 0.000 0.810 46 A HN 1.639 nan 8.150 nan 0.000 0.445 47 G N -3.041 105.700 108.800 -0.097 0.000 2.605 47 G HA2 0.519 4.525 3.960 0.076 0.000 0.296 47 G HA3 0.519 4.525 3.960 0.076 0.000 0.296 47 G C -1.359 173.459 174.900 -0.137 0.000 1.304 47 G CA -0.628 44.435 45.100 -0.060 0.000 0.941 47 G HN 0.068 nan 8.290 nan 0.000 0.475 48 Y N 0.744 121.011 120.300 -0.056 0.000 2.308 48 Y HA 0.231 4.823 4.550 0.070 0.000 0.329 48 Y C 0.485 176.334 175.900 -0.085 0.000 1.111 48 Y CA -0.240 57.827 58.100 -0.055 0.000 1.179 48 Y CB 1.205 39.635 38.460 -0.052 0.000 1.201 48 Y HN 0.321 nan 8.280 nan 0.000 0.483 49 D N 4.131 124.537 120.400 0.009 0.000 2.425 49 D HA 0.146 4.831 4.640 0.076 0.000 0.247 49 D C -0.492 175.713 176.300 -0.158 0.000 1.147 49 D CA 0.397 54.306 54.000 -0.151 0.000 0.879 49 D CB 0.838 41.455 40.800 -0.304 0.000 1.179 49 D HN 0.382 nan 8.370 nan 0.000 0.456 50 L N 2.360 123.462 121.223 -0.203 0.000 2.317 50 L HA 0.389 4.774 4.340 0.076 0.000 0.281 50 L C -0.559 176.186 176.870 -0.208 0.000 1.024 50 L CA -0.900 53.875 54.840 -0.108 0.000 0.810 50 L CB 0.828 42.861 42.059 -0.043 0.000 1.240 50 L HN 0.289 nan 8.230 nan 0.000 0.427 51 Y N 0.490 120.787 120.300 -0.005 0.000 2.429 51 Y HA 0.290 4.887 4.550 0.078 0.000 0.342 51 Y C 0.563 176.479 175.900 0.026 0.000 1.004 51 Y CA -0.450 57.656 58.100 0.010 0.000 1.075 51 Y CB 2.225 40.682 38.460 -0.005 0.000 1.214 51 Y HN 0.492 nan 8.280 nan 0.000 0.455 52 S N 1.106 116.924 115.700 0.198 0.000 2.564 52 S HA 0.344 4.860 4.470 0.076 0.000 0.278 52 S C 0.906 175.576 174.600 0.116 0.000 1.333 52 S CA 0.075 58.387 58.200 0.187 0.000 1.048 52 S CB 0.653 63.988 63.200 0.225 0.000 0.900 52 S HN 0.855 nan 8.310 nan 0.000 0.505 53 A N 4.171 127.026 122.820 0.059 0.000 2.178 53 A HA 0.346 4.712 4.320 0.076 0.000 0.211 53 A C -0.263 176.822 177.584 -0.832 0.000 1.157 53 A CA 0.496 52.342 52.037 -0.320 0.000 0.780 53 A CB -0.082 18.724 19.000 -0.324 0.000 0.828 53 A HN 0.792 nan 8.150 nan 0.000 0.476 54 Y N -1.177 119.134 120.300 0.019 0.000 2.615 54 Y HA 0.426 5.021 4.550 0.075 0.000 0.341 54 Y C -0.981 174.790 175.900 -0.215 0.000 1.089 54 Y CA -1.908 56.057 58.100 -0.226 0.000 1.049 54 Y CB 0.922 39.117 38.460 -0.441 0.000 1.296 54 Y HN -0.033 nan 8.280 nan 0.000 0.470 55 D N 1.172 121.483 120.400 -0.150 0.000 2.351 55 D HA 0.246 4.931 4.640 0.076 0.000 0.251 55 D C -1.197 174.913 176.300 -0.317 0.000 1.137 55 D CA 0.614 54.530 54.000 -0.140 0.000 0.879 55 D CB 0.332 41.065 40.800 -0.112 0.000 1.181 55 D HN 0.344 nan 8.370 nan 0.000 0.448 56 Y N -0.181 120.130 120.300 0.018 0.000 2.524 56 Y HA 0.371 4.968 4.550 0.079 0.000 0.347 56 Y C 0.292 176.184 175.900 -0.013 0.000 1.005 56 Y CA -0.914 57.196 58.100 0.016 0.000 1.025 56 Y CB 2.183 40.670 38.460 0.044 0.000 1.275 56 Y HN 0.012 nan 8.280 nan 0.000 0.460 57 T N 4.371 119.016 114.554 0.152 0.000 2.791 57 T HA 0.549 4.945 4.350 0.076 0.000 0.288 57 T C -0.540 174.226 174.700 0.111 0.000 0.999 57 T CA -0.498 61.651 62.100 0.081 0.000 0.952 57 T CB 0.165 69.051 68.868 0.031 0.000 0.938 57 T HN 0.356 nan 8.240 nan 0.000 0.444 58 I N 5.610 126.254 120.570 0.124 0.000 2.328 58 I HA 0.313 4.529 4.170 0.076 0.000 0.287 58 I C -2.331 173.838 176.117 0.086 0.000 1.012 58 I CA -2.573 58.795 61.300 0.115 0.000 1.195 58 I CB 1.450 39.541 38.000 0.151 0.000 1.350 58 I HN 0.236 nan 8.210 nan 0.000 0.464 59 P HA 0.153 nan 4.420 nan 0.000 0.271 59 P C -2.466 174.846 177.300 0.021 0.000 1.233 59 P CA -1.152 61.968 63.100 0.035 0.000 0.789 59 P CB -0.212 31.500 31.700 0.019 0.000 0.951 60 P HA -0.012 nan 4.420 nan 0.000 0.264 60 P C 0.159 177.443 177.300 -0.027 0.000 1.183 60 P CA 0.782 63.884 63.100 0.003 0.000 0.763 60 P CB -0.206 31.507 31.700 0.021 0.000 0.807 61 M N -1.139 118.423 119.600 -0.062 0.000 2.576 61 M HA -0.198 4.327 4.480 0.076 0.000 0.200 61 M C -0.061 176.179 176.300 -0.100 0.000 0.487 61 M CA 1.396 56.657 55.300 -0.066 0.000 0.553 61 M CB -2.218 30.372 32.600 -0.016 0.000 2.042 61 M HN 0.466 nan 8.290 nan 0.000 0.758 62 E N 0.666 120.794 120.200 -0.120 0.000 2.404 62 E HA 0.753 5.149 4.350 0.076 0.000 0.264 62 E C 0.011 176.546 176.600 -0.109 0.000 0.946 62 E CA -0.623 55.719 56.400 -0.096 0.000 0.806 62 E CB 2.187 31.866 29.700 -0.035 0.000 1.334 62 E HN 0.457 nan 8.360 nan 0.000 0.429 63 K N -0.941 119.442 120.400 -0.029 0.000 2.444 63 K HA 0.901 5.267 4.320 0.076 0.000 0.252 63 K C -1.225 175.391 176.600 0.027 0.000 0.993 63 K CA -1.063 55.257 56.287 0.054 0.000 0.847 63 K CB 2.209 34.815 32.500 0.177 0.000 1.340 63 K HN 0.399 nan 8.250 nan 0.000 0.446 64 A N 0.921 123.735 122.820 -0.009 0.000 2.549 64 A HA 0.522 4.887 4.320 0.076 0.000 0.297 64 A C -1.387 176.109 177.584 -0.146 0.000 1.061 64 A CA -0.859 51.138 52.037 -0.067 0.000 0.690 64 A CB 1.932 20.864 19.000 -0.113 0.000 1.287 64 A HN 0.372 nan 8.150 nan 0.000 0.402 65 V N 2.211 122.041 119.914 -0.140 0.000 2.334 65 V HA 0.308 4.474 4.120 0.076 0.000 0.267 65 V C -0.126 175.791 176.094 -0.295 0.000 1.040 65 V CA -0.372 61.838 62.300 -0.150 0.000 0.866 65 V CB 1.000 32.795 31.823 -0.047 0.000 1.019 65 V HN 0.593 nan 8.190 nan 0.000 0.468 66 V N 6.491 126.179 119.914 -0.377 0.000 2.385 66 V HA 0.286 4.451 4.120 0.076 0.000 0.269 66 V C 0.466 176.523 176.094 -0.060 0.000 1.043 66 V CA -0.675 61.302 62.300 -0.538 0.000 0.906 66 V CB 1.139 32.704 31.823 -0.431 0.000 0.995 66 V HN 0.771 nan 8.190 nan 0.000 0.467 67 K N 2.490 123.017 120.400 0.211 0.000 2.174 67 K HA 0.307 4.672 4.320 0.076 0.000 0.275 67 K C 1.111 177.877 176.600 0.275 0.000 1.015 67 K CA 0.027 56.477 56.287 0.271 0.000 0.933 67 K CB 1.318 34.053 32.500 0.392 0.000 1.025 67 K HN 0.833 nan 8.250 nan 0.000 0.463 68 T N -2.073 112.596 114.554 0.191 0.000 3.057 68 T HA -0.003 4.392 4.350 0.076 0.000 0.254 68 T C 0.132 174.925 174.700 0.155 0.000 1.094 68 T CA -0.037 62.157 62.100 0.156 0.000 1.088 68 T CB -0.041 68.898 68.868 0.118 0.000 0.934 68 T HN 0.651 nan 8.240 nan 0.000 0.497 69 D N 1.453 121.970 120.400 0.196 0.000 2.811 69 D HA -0.132 4.554 4.640 0.076 0.000 0.231 69 D C -0.022 176.368 176.300 0.150 0.000 1.157 69 D CA 1.072 55.180 54.000 0.181 0.000 0.716 69 D CB -1.813 39.098 40.800 0.185 0.000 1.077 69 D HN 0.868 nan 8.370 nan 0.000 0.428 70 I N -2.690 117.970 120.570 0.150 0.000 2.797 70 I HA 0.574 4.790 4.170 0.076 0.000 0.307 70 I C -0.034 176.171 176.117 0.147 0.000 1.033 70 I CA -1.082 60.321 61.300 0.172 0.000 1.071 70 I CB 1.926 40.036 38.000 0.183 0.000 1.255 70 I HN -0.116 nan 8.210 nan 0.000 0.445 71 Q N 5.246 125.128 119.800 0.137 0.000 2.345 71 Q HA 0.780 5.165 4.340 0.076 0.000 0.268 71 Q C -1.015 175.056 176.000 0.118 0.000 1.054 71 Q CA -0.915 54.932 55.803 0.075 0.000 0.835 71 Q CB 2.842 31.567 28.738 -0.021 0.000 1.339 71 Q HN 0.855 nan 8.270 nan 0.000 0.447 72 I N -2.117 118.511 120.570 0.097 0.000 2.892 72 I HA 0.921 5.136 4.170 0.076 0.000 0.306 72 I C -1.242 174.917 176.117 0.071 0.000 1.078 72 I CA -1.423 59.945 61.300 0.114 0.000 1.032 72 I CB 2.398 40.466 38.000 0.113 0.000 1.229 72 I HN 0.727 nan 8.210 nan 0.000 0.435 73 A N 5.493 128.350 122.820 0.061 0.000 2.363 73 A HA 0.678 5.044 4.320 0.076 0.000 0.296 73 A C -0.662 176.950 177.584 0.046 0.000 1.237 73 A CA -0.500 51.563 52.037 0.043 0.000 0.773 73 A CB 0.582 19.592 19.000 0.017 0.000 1.153 73 A HN 0.737 nan 8.150 nan 0.000 0.473 74 L N 3.206 124.467 121.223 0.063 0.000 2.439 74 L HA 0.279 4.665 4.340 0.076 0.000 0.269 74 L C -1.749 175.152 176.870 0.051 0.000 1.179 74 L CA -1.482 53.393 54.840 0.059 0.000 0.828 74 L CB 0.412 42.523 42.059 0.088 0.000 1.106 74 L HN 0.452 nan 8.230 nan 0.000 0.467 75 P HA -0.012 nan 4.420 nan 0.000 0.268 75 P C -0.505 176.831 177.300 0.060 0.000 1.208 75 P CA -0.258 62.868 63.100 0.043 0.000 0.777 75 P CB 0.610 32.334 31.700 0.040 0.000 0.875 76 S N 0.942 116.672 115.700 0.050 0.000 2.549 76 S HA 0.409 4.925 4.470 0.076 0.000 0.283 76 S C 1.238 175.898 174.600 0.100 0.000 1.320 76 S CA 0.816 59.050 58.200 0.057 0.000 1.058 76 S CB -1.006 62.210 63.200 0.028 0.000 0.882 76 S HN 0.900 nan 8.310 nan 0.000 0.498 77 G N 2.121 111.027 108.800 0.177 0.000 2.159 77 G HA2 -0.195 3.810 3.960 0.076 0.000 0.227 77 G HA3 -0.195 3.810 3.960 0.076 0.000 0.227 77 G C 0.253 175.289 174.900 0.227 0.000 0.986 77 G CA -0.012 45.236 45.100 0.248 0.000 0.651 77 G HN 1.819 nan 8.290 nan 0.000 0.523 78 C N -1.030 118.412 119.300 0.237 0.000 3.171 78 C HA 0.966 5.472 4.460 0.076 0.000 0.308 78 C C -0.135 175.002 174.990 0.244 0.000 1.334 78 C CA -1.184 57.922 59.018 0.146 0.000 1.473 78 C CB 1.059 28.816 27.740 0.028 0.000 1.866 78 C HN 1.401 nan 8.230 nan 0.000 0.465 79 Y N 0.301 120.634 120.300 0.055 0.000 2.631 79 Y HA 0.828 5.328 4.550 -0.083 0.000 0.328 79 Y C 0.131 176.056 175.900 0.042 0.000 1.118 79 Y CA -0.601 57.538 58.100 0.066 0.000 1.206 79 Y CB 1.086 39.567 38.460 0.034 0.000 1.337 79 Y HN 1.080 nan 8.280 nan 0.000 0.515 80 G N 1.923 110.710 108.800 -0.021 0.000 2.377 80 G HA2 0.415 4.420 3.960 0.076 0.000 0.316 80 G HA3 0.415 4.420 3.960 0.076 0.000 0.316 80 G C -1.234 173.591 174.900 -0.125 0.000 1.115 80 G CA -1.039 43.992 45.100 -0.115 0.000 0.952 80 G HN 0.761 nan 8.290 nan 0.000 0.441 81 R N 2.825 123.137 120.500 -0.313 0.000 2.221 81 R HA 0.379 4.764 4.340 0.076 0.000 0.327 81 R C -0.450 175.819 176.300 -0.051 0.000 1.033 81 R CA -0.467 55.569 56.100 -0.107 0.000 0.887 81 R CB 1.006 31.215 30.300 -0.153 0.000 1.057 81 R HN 0.270 nan 8.270 nan 0.000 0.455 82 V N 4.740 124.649 119.914 -0.009 0.000 2.408 82 V HA 0.415 4.580 4.120 0.076 0.000 0.267 82 V C 0.273 176.340 176.094 -0.044 0.000 1.047 82 V CA -0.131 62.149 62.300 -0.033 0.000 0.937 82 V CB 0.774 32.572 31.823 -0.042 0.000 0.999 82 V HN 0.926 nan 8.190 nan 0.000 0.472 83 A N 7.872 130.661 122.820 -0.050 0.000 2.386 83 A HA 0.994 5.360 4.320 0.076 0.000 0.308 83 A C -2.912 174.638 177.584 -0.057 0.000 1.128 83 A CA -2.050 49.958 52.037 -0.048 0.000 0.789 83 A CB 1.812 20.786 19.000 -0.043 0.000 1.325 83 A HN 0.604 nan 8.150 nan 0.000 0.437 84 P HA 0.355 nan 4.420 nan 0.000 0.278 84 P C -0.749 176.523 177.300 -0.046 0.000 1.238 84 P CA -0.318 62.752 63.100 -0.051 0.000 0.794 84 P CB 0.543 32.225 31.700 -0.030 0.000 0.955 85 R N 1.186 121.658 120.500 -0.047 0.000 2.438 85 R HA 0.191 4.576 4.340 0.076 0.000 0.287 85 R C 1.242 177.526 176.300 -0.026 0.000 1.077 85 R CA -0.008 56.070 56.100 -0.038 0.000 1.034 85 R CB 0.188 30.470 30.300 -0.029 0.000 0.993 85 R HN 0.493 nan 8.270 nan 0.000 0.459 86 S N 1.903 117.588 115.700 -0.026 0.000 2.355 86 S HA -0.117 4.398 4.470 0.076 0.000 0.222 86 S C 1.975 176.561 174.600 -0.023 0.000 1.031 86 S CA 1.406 59.591 58.200 -0.026 0.000 0.993 86 S CB -0.161 63.021 63.200 -0.029 0.000 0.859 86 S HN 0.922 nan 8.310 nan 0.000 0.453 87 G N 2.047 110.839 108.800 -0.014 0.000 2.440 87 G HA2 -0.152 3.854 3.960 0.076 0.000 0.218 87 G HA3 -0.152 3.854 3.960 0.076 0.000 0.218 87 G C 1.310 176.214 174.900 0.007 0.000 1.154 87 G CA 0.656 45.751 45.100 -0.008 0.000 0.767 87 G HN 0.431 nan 8.290 nan 0.000 0.552 88 L N 0.513 121.766 121.223 0.050 0.000 2.131 88 L HA -0.079 4.306 4.340 0.076 0.000 0.210 88 L C 3.360 180.242 176.870 0.019 0.000 1.092 88 L CA 1.013 55.904 54.840 0.084 0.000 0.759 88 L CB -0.449 41.618 42.059 0.013 0.000 0.903 88 L HN 0.343 nan 8.230 nan 0.000 0.435 89 A N 0.021 122.840 122.820 -0.001 0.000 1.872 89 A HA -0.025 4.340 4.320 0.076 0.000 0.214 89 A C 2.491 180.058 177.584 -0.028 0.000 1.187 89 A CA 1.447 53.496 52.037 0.020 0.000 0.614 89 A CB -0.552 18.455 19.000 0.012 0.000 0.826 89 A HN 0.358 nan 8.150 nan 0.000 0.442 90 A N -0.479 122.301 122.820 -0.066 0.000 2.016 90 A HA -0.010 4.355 4.320 0.076 0.000 0.217 90 A C 2.060 179.559 177.584 -0.142 0.000 1.162 90 A CA 1.503 53.475 52.037 -0.108 0.000 0.662 90 A CB -0.220 18.727 19.000 -0.089 0.000 0.812 90 A HN 0.523 nan 8.150 nan 0.000 0.450 91 K N -1.658 118.629 120.400 -0.189 0.000 2.202 91 K HA 0.071 4.437 4.320 0.076 0.000 0.201 91 K C 0.823 177.154 176.600 -0.448 0.000 1.051 91 K CA 0.944 57.002 56.287 -0.383 0.000 0.977 91 K CB 0.067 32.212 32.500 -0.592 0.000 0.792 91 K HN 0.508 nan 8.250 nan 0.000 0.469 92 H N -1.459 117.653 119.070 0.070 0.000 3.233 92 H HA 0.136 4.737 4.556 0.075 0.000 0.263 92 H C -0.412 175.012 175.328 0.160 0.000 1.168 92 H CA -0.387 55.725 56.048 0.107 0.000 1.159 92 H CB 0.605 30.417 29.762 0.082 0.000 1.593 92 H HN 0.025 nan 8.280 nan 0.000 0.580 93 F N 1.439 121.413 119.950 0.040 0.000 3.091 93 F HA -0.221 4.350 4.527 0.073 0.000 0.288 93 F C -0.766 175.057 175.800 0.039 0.000 0.907 93 F CA -0.294 57.750 58.000 0.073 0.000 1.028 93 F CB -1.455 37.619 39.000 0.123 0.000 1.022 93 F HN -0.017 nan 8.300 nan 0.000 0.665 94 I N 0.969 121.621 120.570 0.136 0.000 2.385 94 I HA 0.349 4.564 4.170 0.076 0.000 0.294 94 I C 0.457 176.587 176.117 0.022 0.000 0.988 94 I CA -0.240 60.998 61.300 -0.104 0.000 1.265 94 I CB 1.455 39.205 38.000 -0.416 0.000 1.388 94 I HN 0.115 nan 8.210 nan 0.000 0.480 95 D N 4.366 124.773 120.400 0.011 0.000 2.523 95 D HA 0.569 5.254 4.640 0.076 0.000 0.236 95 D C -1.328 174.879 176.300 -0.154 0.000 1.094 95 D CA -0.334 53.709 54.000 0.071 0.000 0.942 95 D CB 2.442 43.469 40.800 0.378 0.000 1.447 95 D HN 0.113 nan 8.370 nan 0.000 0.479 96 V N 1.544 121.338 119.914 -0.200 0.000 2.417 96 V HA 0.754 4.919 4.120 0.076 0.000 0.291 96 V C 0.987 176.781 176.094 -0.501 0.000 1.024 96 V CA -0.468 61.611 62.300 -0.368 0.000 0.861 96 V CB 1.162 32.864 31.823 -0.201 0.000 0.985 96 V HN 0.630 nan 8.190 nan 0.000 0.436 97 G N 2.512 110.742 108.800 -0.951 0.000 2.522 97 G HA2 0.691 4.696 3.960 0.076 0.000 0.304 97 G HA3 0.691 4.696 3.960 0.076 0.000 0.304 97 G C 0.420 175.151 174.900 -0.282 0.000 1.210 97 G CA 0.394 45.069 45.100 -0.710 0.000 0.960 97 G HN 1.539 nan 8.290 nan 0.000 0.497 98 A N -0.916 121.847 122.820 -0.095 0.000 5.295 98 A HA 0.280 4.646 4.320 0.076 0.000 0.313 98 A C 2.271 179.823 177.584 -0.054 0.000 1.912 98 A CA 3.066 55.069 52.037 -0.057 0.000 0.714 98 A CB -1.415 17.541 19.000 -0.074 0.000 1.319 98 A HN 2.918 nan 8.150 nan 0.000 0.375 99 G N -4.019 104.746 108.800 -0.058 0.000 2.179 99 G HA2 0.134 4.140 3.960 0.076 0.000 0.220 99 G HA3 0.134 4.140 3.960 0.076 0.000 0.220 99 G C 0.394 175.328 174.900 0.057 0.000 0.990 99 G CA 0.694 45.782 45.100 -0.021 0.000 0.646 99 G HN 2.007 nan 8.290 nan 0.000 0.517 100 V N 2.503 122.437 119.914 0.033 0.000 2.320 100 V HA 0.500 4.666 4.120 0.076 0.000 0.265 100 V C 0.569 176.695 176.094 0.053 0.000 1.048 100 V CA -0.353 62.000 62.300 0.089 0.000 0.865 100 V CB 1.051 32.818 31.823 -0.093 0.000 1.043 100 V HN 0.319 nan 8.190 nan 0.000 0.474 101 I N 4.391 125.061 120.570 0.166 0.000 2.304 101 I HA 0.305 4.520 4.170 0.076 0.000 0.291 101 I C 0.186 176.413 176.117 0.184 0.000 1.018 101 I CA -0.504 60.838 61.300 0.070 0.000 1.260 101 I CB 1.027 39.084 38.000 0.095 0.000 1.390 101 I HN 0.473 nan 8.210 nan 0.000 0.475 102 D N 5.549 126.024 120.400 0.126 0.000 2.399 102 D HA -0.050 4.636 4.640 0.076 0.000 0.241 102 D C 1.118 177.557 176.300 0.232 0.000 1.133 102 D CA 0.131 54.242 54.000 0.186 0.000 0.890 102 D CB 1.096 41.984 40.800 0.147 0.000 1.201 102 D HN 0.574 nan 8.370 nan 0.000 0.432 103 E N 0.533 120.878 120.200 0.241 0.000 2.171 103 E HA -0.230 4.166 4.350 0.076 0.000 0.197 103 E C 0.581 177.267 176.600 0.143 0.000 0.997 103 E CA 1.154 57.669 56.400 0.193 0.000 0.810 103 E CB 0.258 30.075 29.700 0.196 0.000 0.738 103 E HN 0.441 nan 8.360 nan 0.000 0.467 104 D N -1.112 119.373 120.400 0.142 0.000 2.363 104 D HA -0.105 4.581 4.640 0.076 0.000 0.214 104 D C -0.071 176.310 176.300 0.134 0.000 1.093 104 D CA -0.416 53.646 54.000 0.103 0.000 0.837 104 D CB -0.685 40.156 40.800 0.068 0.000 0.948 104 D HN 0.114 nan 8.370 nan 0.000 0.507 105 Y N 1.835 122.168 120.300 0.055 0.000 2.465 105 Y HA 0.297 4.894 4.550 0.078 0.000 0.331 105 Y C 0.703 176.631 175.900 0.046 0.000 1.102 105 Y CA -0.212 57.918 58.100 0.051 0.000 1.358 105 Y CB 0.745 39.240 38.460 0.059 0.000 1.213 105 Y HN -0.252 nan 8.280 nan 0.000 0.525 106 R N 4.327 124.464 120.500 -0.605 0.000 2.596 106 R HA 0.260 4.645 4.340 0.076 0.000 0.369 106 R C 0.464 176.391 176.300 -0.621 0.000 1.042 106 R CA 0.276 56.094 56.100 -0.470 0.000 1.120 106 R CB 0.463 30.639 30.300 -0.208 0.000 1.353 106 R HN 0.888 nan 8.270 nan 0.000 0.564 107 G N 0.496 108.500 108.800 -1.326 0.000 2.525 107 G HA2 0.006 4.012 3.960 0.076 0.000 0.287 107 G HA3 0.006 4.012 3.960 0.076 0.000 0.287 107 G C -0.159 174.590 174.900 -0.252 0.000 1.350 107 G CA -0.378 44.307 45.100 -0.692 0.000 1.039 107 G HN 0.083 nan 8.290 nan 0.000 0.513 108 N N -0.658 118.091 118.700 0.081 0.000 2.497 108 N HA 0.099 4.885 4.740 0.076 0.000 0.271 108 N C -0.097 175.598 175.510 0.308 0.000 1.142 108 N CA -0.253 52.899 53.050 0.169 0.000 0.965 108 N CB 1.248 39.831 38.487 0.159 0.000 1.077 108 N HN 0.044 nan 8.380 nan 0.000 0.462 109 V N 2.750 122.824 119.914 0.266 0.000 2.439 109 V HA 0.342 4.507 4.120 0.076 0.000 0.271 109 V C 1.157 177.337 176.094 0.144 0.000 1.040 109 V CA -0.369 62.077 62.300 0.243 0.000 1.002 109 V CB 0.504 32.436 31.823 0.182 0.000 1.000 109 V HN 0.714 nan 8.190 nan 0.000 0.477 110 G N 3.923 112.778 108.800 0.091 0.000 2.388 110 G HA2 0.581 4.586 3.960 0.076 0.000 0.330 110 G HA3 0.581 4.586 3.960 0.076 0.000 0.330 110 G C -0.969 173.917 174.900 -0.023 0.000 1.142 110 G CA -0.463 44.660 45.100 0.038 0.000 0.908 110 G HN 0.529 nan 8.290 nan 0.000 0.473 111 V N 2.185 122.065 119.914 -0.057 0.000 2.370 111 V HA 0.250 4.415 4.120 0.076 0.000 0.283 111 V C 0.068 176.063 176.094 -0.165 0.000 1.023 111 V CA -0.670 61.566 62.300 -0.107 0.000 0.857 111 V CB 1.522 33.287 31.823 -0.097 0.000 0.985 111 V HN 0.498 nan 8.190 nan 0.000 0.443 112 V N 7.197 126.988 119.914 -0.206 0.000 2.368 112 V HA 0.327 4.492 4.120 0.076 0.000 0.266 112 V C 0.116 175.961 176.094 -0.414 0.000 1.045 112 V CA -0.133 62.011 62.300 -0.260 0.000 0.899 112 V CB 0.884 32.554 31.823 -0.256 0.000 1.006 112 V HN 0.592 nan 8.190 nan 0.000 0.470 113 L N 5.487 126.528 121.223 -0.303 0.000 2.309 113 L HA 0.592 4.978 4.340 0.076 0.000 0.282 113 L C -0.809 175.950 176.870 -0.184 0.000 1.036 113 L CA -0.414 54.242 54.840 -0.306 0.000 0.806 113 L CB 1.535 43.483 42.059 -0.183 0.000 1.220 113 L HN 0.407 nan 8.230 nan 0.000 0.429 114 F N 1.603 121.354 119.950 -0.333 0.000 2.426 114 F HA 0.298 4.871 4.527 0.077 0.000 0.348 114 F C 0.346 175.726 175.800 -0.700 0.000 1.124 114 F CA -1.524 56.120 58.000 -0.594 0.000 1.008 114 F CB 1.214 39.688 39.000 -0.875 0.000 1.139 114 F HN 0.347 nan 8.300 nan 0.000 0.452 115 N N 3.222 121.675 118.700 -0.410 0.000 2.527 115 N HA 0.213 4.999 4.740 0.076 0.000 0.236 115 N C -0.232 175.019 175.510 -0.432 0.000 0.999 115 N CA -0.231 52.616 53.050 -0.338 0.000 0.935 115 N CB 0.100 38.514 38.487 -0.121 0.000 1.132 115 N HN 0.272 nan 8.380 nan 0.000 0.511 116 F N 0.728 120.476 119.950 -0.336 0.000 2.765 116 F HA 0.383 4.953 4.527 0.072 0.000 0.302 116 F C 1.875 177.220 175.800 -0.759 0.000 1.111 116 F CA -0.384 57.175 58.000 -0.735 0.000 1.359 116 F CB -0.388 37.798 39.000 -1.358 0.000 1.097 116 F HN 0.408 nan 8.300 nan 0.000 0.577 117 G N 0.234 108.936 108.800 -0.163 0.000 2.699 117 G HA2 0.056 4.061 3.960 0.076 0.000 0.246 117 G HA3 0.056 4.061 3.960 0.076 0.000 0.246 117 G C 0.839 175.776 174.900 0.062 0.000 1.219 117 G CA -0.424 44.731 45.100 0.092 0.000 0.866 117 G HN 0.250 nan 8.290 nan 0.000 0.572 118 K N -0.348 120.120 120.400 0.113 0.000 2.426 118 K HA 0.087 4.452 4.320 0.076 0.000 0.193 118 K C 0.606 177.252 176.600 0.077 0.000 1.028 118 K CA 0.584 56.919 56.287 0.080 0.000 1.047 118 K CB 0.304 32.855 32.500 0.086 0.000 0.821 118 K HN 0.552 nan 8.250 nan 0.000 0.513 119 E N 1.245 121.506 120.200 0.102 0.000 2.263 119 E HA 0.133 4.529 4.350 0.076 0.000 0.264 119 E C -0.940 175.721 176.600 0.102 0.000 0.923 119 E CA -0.915 55.541 56.400 0.094 0.000 0.802 119 E CB 1.502 31.266 29.700 0.107 0.000 1.228 119 E HN 0.053 nan 8.360 nan 0.000 0.417 120 K N 0.833 121.281 120.400 0.080 0.000 2.380 120 K HA 0.172 4.538 4.320 0.076 0.000 0.267 120 K C -0.792 175.890 176.600 0.137 0.000 0.990 120 K CA -0.106 56.234 56.287 0.089 0.000 0.946 120 K CB 0.565 33.093 32.500 0.047 0.000 0.937 120 K HN 0.344 nan 8.250 nan 0.000 0.491 121 F N 1.385 121.324 119.950 -0.018 0.000 2.467 121 F HA 0.272 4.846 4.527 0.078 0.000 0.336 121 F C -0.788 174.998 175.800 -0.024 0.000 1.123 121 F CA -0.883 57.092 58.000 -0.042 0.000 0.964 121 F CB 1.579 40.555 39.000 -0.040 0.000 1.136 121 F HN 0.528 nan 8.300 nan 0.000 0.447 122 E N 5.196 124.988 120.200 -0.681 0.000 2.174 122 E HA 0.361 4.756 4.350 0.076 0.000 0.282 122 E C -0.989 175.222 176.600 -0.650 0.000 0.992 122 E CA -0.524 55.600 56.400 -0.460 0.000 0.803 122 E CB 2.233 31.743 29.700 -0.316 0.000 1.090 122 E HN 0.373 nan 8.360 nan 0.000 0.396 123 V N 4.354 124.124 119.914 -0.241 0.000 2.398 123 V HA 0.232 4.398 4.120 0.076 0.000 0.286 123 V C 0.199 176.287 176.094 -0.010 0.000 1.026 123 V CA -0.765 61.489 62.300 -0.078 0.000 0.868 123 V CB 1.383 33.318 31.823 0.185 0.000 0.982 123 V HN 0.375 nan 8.190 nan 0.000 0.443 124 K N 3.453 123.836 120.400 -0.029 0.000 2.123 124 K HA 0.384 4.749 4.320 0.076 0.000 0.259 124 K C -0.014 176.604 176.600 0.030 0.000 0.960 124 K CA -0.969 55.311 56.287 -0.011 0.000 0.872 124 K CB 1.464 33.945 32.500 -0.033 0.000 1.079 124 K HN 0.497 nan 8.250 nan 0.000 0.440 125 K N 0.826 121.226 120.400 -0.000 0.000 2.530 125 K HA -0.090 4.276 4.320 0.076 0.000 0.280 125 K C 0.681 177.293 176.600 0.021 0.000 1.004 125 K CA 1.663 57.940 56.287 -0.017 0.000 1.071 125 K CB -0.099 32.337 32.500 -0.108 0.000 0.876 125 K HN 0.841 nan 8.250 nan 0.000 0.487 126 G N 3.521 112.363 108.800 0.070 0.000 2.213 126 G HA2 -0.207 3.798 3.960 0.076 0.000 0.236 126 G HA3 -0.207 3.798 3.960 0.076 0.000 0.236 126 G C -0.228 174.823 174.900 0.252 0.000 0.991 126 G CA 0.236 45.415 45.100 0.132 0.000 0.629 126 G HN 0.675 nan 8.290 nan 0.000 0.517 127 D N 0.813 121.311 120.400 0.164 0.000 2.341 127 D HA 0.491 5.177 4.640 0.076 0.000 0.245 127 D C 1.007 177.350 176.300 0.071 0.000 1.106 127 D CA -0.127 53.946 54.000 0.121 0.000 0.905 127 D CB 0.515 41.357 40.800 0.070 0.000 1.202 127 D HN 0.371 nan 8.370 nan 0.000 0.426 128 R N 1.679 122.140 120.500 -0.066 0.000 2.340 128 R HA 0.335 4.721 4.340 0.076 0.000 0.300 128 R C 0.936 177.183 176.300 -0.089 0.000 1.069 128 R CA -0.138 55.800 56.100 -0.270 0.000 0.984 128 R CB 0.927 31.018 30.300 -0.348 0.000 1.003 128 R HN 0.529 nan 8.270 nan 0.000 0.459 129 I N -2.088 118.429 120.570 -0.088 0.000 4.439 129 I HA 0.504 4.720 4.170 0.076 0.000 0.331 129 I C 0.124 176.206 176.117 -0.057 0.000 1.345 129 I CA -0.244 61.047 61.300 -0.015 0.000 1.193 129 I CB 0.828 38.840 38.000 0.019 0.000 1.221 129 I HN 0.521 nan 8.210 nan 0.000 0.429 130 A N 1.742 124.508 122.820 -0.090 0.000 2.483 130 A HA 0.652 5.017 4.320 0.076 0.000 0.294 130 A C -1.713 175.817 177.584 -0.090 0.000 1.077 130 A CA -0.586 51.401 52.037 -0.083 0.000 0.633 130 A CB 1.014 19.966 19.000 -0.080 0.000 1.318 130 A HN 0.391 nan 8.150 nan 0.000 0.455 131 Q N -0.419 119.339 119.800 -0.069 0.000 2.451 131 Q HA 0.810 5.196 4.340 0.076 0.000 0.281 131 Q C -1.742 174.240 176.000 -0.030 0.000 1.099 131 Q CA -0.884 54.887 55.803 -0.054 0.000 0.806 131 Q CB 2.088 30.790 28.738 -0.061 0.000 1.419 131 Q HN 1.062 nan 8.270 nan 0.000 0.427 132 L N 2.326 123.554 121.223 0.008 0.000 2.319 132 L HA 0.568 4.953 4.340 0.076 0.000 0.281 132 L C -1.619 175.263 176.870 0.020 0.000 1.005 132 L CA -0.485 54.363 54.840 0.013 0.000 0.828 132 L CB 1.286 43.367 42.059 0.038 0.000 1.227 132 L HN 0.716 nan 8.230 nan 0.000 0.415 133 I N 4.330 124.872 120.570 -0.047 0.000 2.377 133 I HA 0.298 4.513 4.170 0.076 0.000 0.293 133 I C -0.523 175.514 176.117 -0.133 0.000 0.987 133 I CA -0.594 60.663 61.300 -0.072 0.000 1.185 133 I CB 1.651 39.589 38.000 -0.104 0.000 1.341 133 I HN 0.536 nan 8.210 nan 0.000 0.455 134 C N 5.382 124.631 119.300 -0.086 0.000 2.192 134 C HA 0.210 4.716 4.460 0.076 0.000 0.337 134 C C 0.541 175.436 174.990 -0.158 0.000 1.103 134 C CA -0.570 58.381 59.018 -0.111 0.000 1.581 134 C CB -1.421 26.308 27.740 -0.019 0.000 2.070 134 C HN 0.637 nan 8.230 nan 0.000 0.485 135 E N 2.631 122.639 120.200 -0.321 0.000 2.167 135 E HA 0.206 4.602 4.350 0.076 0.000 0.284 135 E C -0.055 176.458 176.600 -0.144 0.000 1.016 135 E CA -0.185 56.049 56.400 -0.276 0.000 0.817 135 E CB 1.047 30.492 29.700 -0.425 0.000 1.080 135 E HN 0.591 nan 8.360 nan 0.000 0.397 136 R N 3.040 123.483 120.500 -0.096 0.000 2.438 136 R HA 0.375 4.761 4.340 0.076 0.000 0.287 136 R C 0.297 176.512 176.300 -0.142 0.000 1.077 136 R CA 0.092 56.140 56.100 -0.086 0.000 1.034 136 R CB 0.243 30.480 30.300 -0.105 0.000 0.993 136 R HN 0.508 nan 8.270 nan 0.000 0.459 137 I N -1.726 118.751 120.570 -0.155 0.000 2.994 137 I HA 0.490 4.706 4.170 0.076 0.000 0.306 137 I C -0.920 175.011 176.117 -0.310 0.000 1.195 137 I CA -1.277 59.861 61.300 -0.270 0.000 1.001 137 I CB 1.519 39.393 38.000 -0.210 0.000 1.244 137 I HN 0.168 nan 8.210 nan 0.000 0.437 138 F N 2.171 122.040 119.950 -0.135 0.000 2.382 138 F HA 0.420 5.024 4.527 0.128 0.000 0.331 138 F C -0.410 175.218 175.800 -0.288 0.000 1.121 138 F CA -0.366 57.575 58.000 -0.099 0.000 1.183 138 F CB 0.467 39.446 39.000 -0.036 0.000 1.207 138 F HN 0.292 nan 8.300 nan 0.000 0.555 139 Y N 2.090 122.544 120.300 0.258 0.000 2.837 139 Y HA 0.328 4.946 4.550 0.112 0.000 0.356 139 Y C -1.858 174.097 175.900 0.092 0.000 1.035 139 Y CA -2.044 56.138 58.100 0.136 0.000 1.165 139 Y CB -0.393 38.128 38.460 0.100 0.000 1.147 139 Y HN 0.322 nan 8.280 nan 0.000 0.628 140 P HA 0.180 nan 4.420 nan 0.000 0.277 140 P C -0.192 177.145 177.300 0.063 0.000 1.240 140 P CA -0.375 62.764 63.100 0.064 0.000 0.798 140 P CB 1.500 33.213 31.700 0.021 0.000 0.979 141 E N 0.801 121.022 120.200 0.034 0.000 2.392 141 E HA 0.282 4.677 4.350 0.076 0.000 0.256 141 E C -0.109 176.501 176.600 0.016 0.000 1.145 141 E CA -0.407 56.009 56.400 0.027 0.000 0.929 141 E CB 1.042 30.750 29.700 0.014 0.000 0.998 141 E HN 0.440 nan 8.360 nan 0.000 0.442 142 I N 0.744 121.323 120.570 0.015 0.000 2.474 142 I HA 0.181 4.397 4.170 0.076 0.000 0.294 142 I C -0.516 175.604 176.117 0.005 0.000 1.005 142 I CA -0.496 60.810 61.300 0.009 0.000 1.113 142 I CB 1.308 39.316 38.000 0.012 0.000 1.289 142 I HN 0.406 nan 8.210 nan 0.000 0.436 143 E N 6.953 127.153 120.200 0.001 0.000 2.246 143 E HA 0.257 4.653 4.350 0.076 0.000 0.266 143 E C -1.362 175.238 176.600 -0.000 0.000 0.880 143 E CA -0.665 55.735 56.400 -0.000 0.000 0.762 143 E CB 1.620 31.318 29.700 -0.004 0.000 1.180 143 E HN 0.626 nan 8.360 nan 0.000 0.416 144 E N 3.604 123.804 120.200 0.000 0.000 2.259 144 E HA 0.343 4.739 4.350 0.076 0.000 0.281 144 E C -0.621 175.978 176.600 -0.001 0.000 1.027 144 E CA -0.723 55.678 56.400 0.000 0.000 0.838 144 E CB 1.264 30.965 29.700 0.001 0.000 1.066 144 E HN 0.387 nan 8.360 nan 0.000 0.401 145 V N 1.372 121.285 119.914 -0.001 0.000 3.113 145 V HA 0.292 4.457 4.120 0.076 0.000 0.316 145 V C 0.841 176.935 176.094 -0.001 0.000 1.125 145 V CA -0.838 61.461 62.300 -0.001 0.000 1.026 145 V CB 1.807 33.629 31.823 -0.002 0.000 1.080 145 V HN 0.768 nan 8.190 nan 0.000 0.444 146 Q N 0.693 120.493 119.800 -0.001 0.000 2.172 146 Q HA 0.277 4.662 4.340 0.076 0.000 0.200 146 Q C 0.561 176.561 176.000 -0.001 0.000 0.964 146 Q CA 1.560 57.363 55.803 -0.001 0.000 0.855 146 Q CB 0.689 29.427 28.738 -0.001 0.000 0.918 146 Q HN 1.171 nan 8.270 nan 0.000 0.444 147 A N -0.607 122.212 122.820 -0.001 0.000 2.599 147 A HA 0.535 4.901 4.320 0.076 0.000 0.294 147 A C -1.246 176.338 177.584 -0.001 0.000 1.055 147 A CA -0.722 51.315 52.037 -0.001 0.000 0.683 147 A CB 0.477 19.477 19.000 -0.001 0.000 1.278 147 A HN 0.137 nan 8.150 nan 0.000 0.412 148 L N 0.000 121.223 121.223 -0.001 0.000 2.949 148 L HA 0.000 4.386 4.340 0.076 0.000 0.249 148 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 148 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502