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 1kl5_1_B DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYI GARGNAESRY VLTGRYDSAP DATA SEQUENCE ATDGSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTL VGHDTFTKVK 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.500 177.584 -0.139 0.000 1.274 15 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 15 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 16 G N -0.322 108.376 108.800 -0.169 0.000 2.255 16 G HA2 -0.146 3.698 3.960 -0.193 0.000 0.196 16 G HA3 -0.146 3.698 3.960 -0.193 0.000 0.196 16 G C 0.879 175.691 174.900 -0.147 0.000 0.998 16 G CA 0.333 45.385 45.100 -0.080 0.000 0.656 16 G HN 0.603 nan 8.290 nan 0.000 0.490 17 I N 1.643 121.983 120.570 -0.383 0.000 2.584 17 I HA 0.057 4.112 4.170 -0.193 0.000 0.255 17 I C 1.416 177.552 176.117 0.033 0.000 1.145 17 I CA 0.966 62.109 61.300 -0.261 0.000 1.462 17 I CB -0.123 37.511 38.000 -0.611 0.000 1.102 17 I HN 0.111 nan 8.210 nan 0.000 0.433 18 T N 1.791 116.292 114.554 -0.089 0.000 2.902 18 T HA 0.406 4.640 4.350 -0.193 0.000 0.301 18 T C 0.348 175.013 174.700 -0.059 0.000 1.012 18 T CA 0.865 62.925 62.100 -0.066 0.000 1.151 18 T CB 0.663 69.477 68.868 -0.091 0.000 0.946 18 T HN 0.667 nan 8.240 nan 0.000 0.542 19 G N 2.745 111.493 108.800 -0.086 0.000 2.278 19 G HA2 0.185 4.029 3.960 -0.193 0.000 0.265 19 G HA3 0.185 4.029 3.960 -0.193 0.000 0.265 19 G C -0.858 173.852 174.900 -0.316 0.000 1.329 19 G CA -0.864 44.105 45.100 -0.218 0.000 1.017 19 G HN 0.706 nan 8.290 nan 0.000 0.472 20 T N 0.552 114.793 114.554 -0.521 0.000 2.824 20 T HA 0.633 4.867 4.350 -0.193 0.000 0.280 20 T C -1.171 172.914 174.700 -1.025 0.000 0.995 20 T CA 0.180 61.899 62.100 -0.635 0.000 1.009 20 T CB 1.089 69.651 68.868 -0.511 0.000 0.955 20 T HN 0.475 nan 8.240 nan 0.000 0.452 21 W N 1.689 122.361 121.300 -1.047 0.000 2.844 21 W HA 0.647 5.191 4.660 -0.192 0.000 0.340 21 W C -1.246 174.767 176.519 -0.843 0.000 1.093 21 W CA -0.866 55.929 57.345 -0.917 0.000 1.212 21 W CB 1.260 29.955 29.460 -1.276 0.000 1.422 21 W HN 0.559 nan 8.180 nan 0.000 0.515 22 Y N 2.300 122.713 120.300 0.189 0.000 2.462 22 Y HA 0.340 4.774 4.550 -0.193 0.000 0.346 22 Y C 0.438 176.515 175.900 0.295 0.000 0.976 22 Y CA -1.284 56.932 58.100 0.194 0.000 1.044 22 Y CB 1.396 39.895 38.460 0.066 0.000 1.230 22 Y HN 0.418 nan 8.280 nan 0.000 0.455 23 N N 0.536 119.444 118.700 0.347 0.000 2.530 23 N HA 0.156 4.781 4.740 -0.193 0.000 0.283 23 N C 0.164 175.739 175.510 0.109 0.000 1.238 23 N CA -0.789 52.291 53.050 0.050 0.000 0.971 23 N CB 0.628 38.985 38.487 -0.216 0.000 1.195 23 N HN 0.728 nan 8.380 nan 0.000 0.583 24 Q N -0.610 119.225 119.800 0.059 0.000 2.432 24 Q HA 0.137 4.361 4.340 -0.193 0.000 0.205 24 Q C 1.120 177.165 176.000 0.074 0.000 0.945 24 Q CA 0.669 56.514 55.803 0.071 0.000 0.924 24 Q CB -0.163 28.614 28.738 0.064 0.000 1.016 24 Q HN 0.509 nan 8.270 nan 0.000 0.503 25 L N 0.132 121.408 121.223 0.089 0.000 2.558 25 L HA 0.183 4.408 4.340 -0.193 0.000 0.225 25 L C 1.134 178.061 176.870 0.096 0.000 1.128 25 L CA 0.725 55.618 54.840 0.088 0.000 0.868 25 L CB 0.163 42.281 42.059 0.097 0.000 1.006 25 L HN 0.446 nan 8.230 nan 0.000 0.454 26 G N -1.254 107.616 108.800 0.117 0.000 2.144 26 G HA2 -0.228 3.616 3.960 -0.193 0.000 0.218 26 G HA3 -0.228 3.616 3.960 -0.193 0.000 0.218 26 G C 0.244 175.237 174.900 0.155 0.000 0.988 26 G CA 0.052 45.224 45.100 0.121 0.000 0.659 26 G HN 0.227 nan 8.290 nan 0.000 0.522 27 S N -0.008 115.804 115.700 0.187 0.000 2.646 27 S HA 0.787 5.142 4.470 -0.193 0.000 0.276 27 S C 0.237 174.900 174.600 0.104 0.000 1.222 27 S CA 0.166 58.456 58.200 0.150 0.000 1.014 27 S CB 1.706 65.044 63.200 0.231 0.000 0.991 27 S HN 0.422 nan 8.310 nan 0.000 0.533 28 T N 2.687 117.185 114.554 -0.092 0.000 2.876 28 T HA 0.642 4.876 4.350 -0.193 0.000 0.289 28 T C -1.087 173.417 174.700 -0.325 0.000 1.014 28 T CA -0.506 61.477 62.100 -0.196 0.000 0.986 28 T CB 0.665 69.457 68.868 -0.127 0.000 1.021 28 T HN 0.492 nan 8.240 nan 0.000 0.458 29 F N 1.197 120.882 119.950 -0.441 0.000 2.556 29 F HA 0.862 5.274 4.527 -0.192 0.000 0.314 29 F C -1.685 173.922 175.800 -0.323 0.000 1.106 29 F CA -1.581 56.148 58.000 -0.452 0.000 0.911 29 F CB 0.753 39.406 39.000 -0.578 0.000 1.190 29 F HN 0.355 nan 8.300 nan 0.000 0.448 30 I N 4.914 125.456 120.570 -0.046 0.000 2.362 30 I HA 0.610 4.664 4.170 -0.193 0.000 0.289 30 I C -0.837 175.268 176.117 -0.019 0.000 0.994 30 I CA -1.006 60.234 61.300 -0.099 0.000 1.158 30 I CB 1.741 39.679 38.000 -0.104 0.000 1.315 30 I HN 0.708 nan 8.210 nan 0.000 0.451 31 V N 5.281 125.183 119.914 -0.019 0.000 2.962 31 V HA 0.620 4.624 4.120 -0.193 0.000 0.313 31 V C -0.551 175.498 176.094 -0.076 0.000 1.099 31 V CA -0.056 62.209 62.300 -0.058 0.000 0.971 31 V CB 2.677 34.452 31.823 -0.081 0.000 1.028 31 V HN 0.742 nan 8.190 nan 0.000 0.430 32 T N 4.983 119.484 114.554 -0.089 0.000 2.807 32 T HA 0.729 4.963 4.350 -0.193 0.000 0.279 32 T C -0.331 174.309 174.700 -0.100 0.000 0.993 32 T CA 0.063 62.114 62.100 -0.081 0.000 0.970 32 T CB 1.374 70.210 68.868 -0.053 0.000 0.950 32 T HN 1.114 nan 8.240 nan 0.000 0.441 33 A N 2.698 125.433 122.820 -0.142 0.000 2.260 33 A HA 0.756 4.960 4.320 -0.193 0.000 0.308 33 A C 0.688 178.282 177.584 0.017 0.000 1.254 33 A CA -0.577 51.343 52.037 -0.195 0.000 0.874 33 A CB 0.341 18.992 19.000 -0.581 0.000 1.153 33 A HN 0.923 nan 8.150 nan 0.000 0.527 34 G N 0.138 109.042 108.800 0.174 0.000 2.477 34 G HA2 0.504 4.349 3.960 -0.193 0.000 0.304 34 G HA3 0.504 4.349 3.960 -0.193 0.000 0.304 34 G C 0.980 175.989 174.900 0.181 0.000 1.175 34 G CA 0.082 45.264 45.100 0.136 0.000 0.907 34 G HN 1.223 nan 8.290 nan 0.000 0.509 35 A N 0.296 123.173 122.820 0.094 0.000 1.972 35 A HA -0.059 4.145 4.320 -0.193 0.000 0.219 35 A C 1.881 179.476 177.584 0.018 0.000 1.169 35 A CA 1.992 54.073 52.037 0.073 0.000 0.635 35 A CB -0.293 18.730 19.000 0.038 0.000 0.810 35 A HN 0.706 nan 8.150 nan 0.000 0.446 36 D N -1.757 118.644 120.400 0.002 0.000 2.363 36 D HA 0.180 4.704 4.640 -0.193 0.000 0.226 36 D C 1.140 177.367 176.300 -0.123 0.000 1.020 36 D CA 1.097 55.069 54.000 -0.047 0.000 0.892 36 D CB -0.385 40.404 40.800 -0.019 0.000 0.900 36 D HN 0.787 nan 8.370 nan 0.000 0.531 37 G N -0.127 108.545 108.800 -0.214 0.000 2.179 37 G HA2 -0.111 3.733 3.960 -0.193 0.000 0.220 37 G HA3 -0.111 3.733 3.960 -0.193 0.000 0.220 37 G C 0.408 175.272 174.900 -0.061 0.000 0.990 37 G CA 0.093 44.917 45.100 -0.460 0.000 0.646 37 G HN 0.776 nan 8.290 nan 0.000 0.517 38 A N 0.141 123.020 122.820 0.098 0.000 2.340 38 A HA 0.811 5.016 4.320 -0.193 0.000 0.268 38 A C 0.115 177.824 177.584 0.208 0.000 1.100 38 A CA -0.048 52.068 52.037 0.132 0.000 0.803 38 A CB 0.604 19.645 19.000 0.070 0.000 1.043 38 A HN 0.840 nan 8.150 nan 0.000 0.488 39 L N 1.975 123.274 121.223 0.127 0.000 2.356 39 L HA 0.589 4.814 4.340 -0.193 0.000 0.277 39 L C -0.038 176.817 176.870 -0.025 0.000 0.996 39 L CA -0.444 54.410 54.840 0.024 0.000 0.822 39 L CB 2.293 44.346 42.059 -0.010 0.000 1.256 39 L HN 0.913 nan 8.230 nan 0.000 0.413 40 T N -0.570 113.949 114.554 -0.057 0.000 2.900 40 T HA 0.948 5.182 4.350 -0.193 0.000 0.295 40 T C -0.166 174.480 174.700 -0.089 0.000 1.044 40 T CA -0.491 61.573 62.100 -0.060 0.000 0.995 40 T CB 2.661 71.511 68.868 -0.030 0.000 1.072 40 T HN 0.880 nan 8.240 nan 0.000 0.473 41 G N 0.534 109.283 108.800 -0.085 0.000 2.335 41 G HA2 0.539 4.383 3.960 -0.193 0.000 0.291 41 G HA3 0.539 4.383 3.960 -0.193 0.000 0.291 41 G C -1.474 173.397 174.900 -0.049 0.000 1.261 41 G CA -0.640 44.413 45.100 -0.078 0.000 0.871 41 G HN 0.900 nan 8.290 nan 0.000 0.491 42 T N -0.088 114.450 114.554 -0.026 0.000 2.886 42 T HA 0.558 4.793 4.350 -0.193 0.000 0.292 42 T C -1.741 173.013 174.700 0.090 0.000 1.012 42 T CA -0.222 61.900 62.100 0.036 0.000 0.982 42 T CB 1.924 70.808 68.868 0.028 0.000 1.018 42 T HN 0.554 nan 8.240 nan 0.000 0.451 43 Y N 2.683 123.010 120.300 0.044 0.000 2.330 43 Y HA 0.686 5.120 4.550 -0.192 0.000 0.336 43 Y C -0.802 175.244 175.900 0.245 0.000 1.036 43 Y CA -1.046 57.127 58.100 0.122 0.000 1.125 43 Y CB 0.653 39.161 38.460 0.080 0.000 1.194 43 Y HN 0.540 nan 8.280 nan 0.000 0.469 44 I N 6.159 126.747 120.570 0.030 0.000 2.411 44 I HA 0.391 4.446 4.170 -0.193 0.000 0.284 44 I C 0.635 176.863 176.117 0.186 0.000 1.012 44 I CA -0.678 60.722 61.300 0.167 0.000 1.119 44 I CB 1.411 39.448 38.000 0.062 0.000 1.261 44 I HN 0.802 nan 8.210 nan 0.000 0.448 45 G N 3.336 112.369 108.800 0.389 0.000 2.667 45 G HA2 0.312 4.157 3.960 -0.193 0.000 0.250 45 G HA3 0.312 4.157 3.960 -0.193 0.000 0.250 45 G C 1.085 176.101 174.900 0.193 0.000 1.212 45 G CA 0.138 45.441 45.100 0.338 0.000 0.874 45 G HN 0.805 nan 8.290 nan 0.000 0.561 46 A N 0.345 123.259 122.820 0.157 0.000 1.986 46 A HA -0.148 4.056 4.320 -0.193 0.000 0.220 46 A C 2.389 180.023 177.584 0.084 0.000 1.171 46 A CA 2.126 54.230 52.037 0.111 0.000 0.640 46 A CB -0.384 18.673 19.000 0.095 0.000 0.811 46 A HN 0.586 nan 8.150 nan 0.000 0.451 47 R N -0.897 119.653 120.500 0.083 0.000 2.120 47 R HA -0.021 4.203 4.340 -0.193 0.000 0.234 47 R C 1.594 177.924 176.300 0.050 0.000 1.123 47 R CA 1.489 57.623 56.100 0.058 0.000 0.975 47 R CB -0.711 29.624 30.300 0.058 0.000 0.866 47 R HN 0.937 nan 8.270 nan 0.000 0.446 48 G N -0.478 108.362 108.800 0.068 0.000 2.184 48 G HA2 -0.388 3.457 3.960 -0.193 0.000 0.264 48 G HA3 -0.388 3.457 3.960 -0.193 0.000 0.264 48 G C -0.179 174.737 174.900 0.026 0.000 0.975 48 G CA 0.571 45.702 45.100 0.051 0.000 0.642 48 G HN 0.661 nan 8.290 nan 0.000 0.536 49 N N 0.152 118.859 118.700 0.012 0.000 2.405 49 N HA 0.690 5.314 4.740 -0.193 0.000 0.269 49 N C 1.535 177.014 175.510 -0.052 0.000 1.249 49 N CA 0.281 53.313 53.050 -0.030 0.000 0.974 49 N CB 0.347 38.802 38.487 -0.054 0.000 1.204 49 N HN 0.635 nan 8.380 nan 0.000 0.565 50 A N -0.246 122.506 122.820 -0.114 0.000 1.972 50 A HA -0.161 4.044 4.320 -0.193 0.000 0.219 50 A C 1.593 179.048 177.584 -0.216 0.000 1.169 50 A CA 1.438 53.383 52.037 -0.153 0.000 0.635 50 A CB -0.833 18.032 19.000 -0.225 0.000 0.810 50 A HN 0.785 nan 8.150 nan 0.000 0.446 51 E N -0.009 120.021 120.200 -0.283 0.000 2.478 51 E HA 0.021 4.255 4.350 -0.193 0.000 0.198 51 E C 1.325 177.903 176.600 -0.037 0.000 1.046 51 E CA 0.815 57.100 56.400 -0.192 0.000 0.870 51 E CB 0.032 29.640 29.700 -0.153 0.000 0.818 51 E HN 0.462 nan 8.360 nan 0.000 0.527 52 S N -0.091 115.611 115.700 0.004 0.000 2.554 52 S HA 0.213 4.567 4.470 -0.193 0.000 0.226 52 S C 0.181 174.892 174.600 0.185 0.000 0.980 52 S CA -0.285 58.023 58.200 0.179 0.000 0.939 52 S CB 0.288 63.603 63.200 0.192 0.000 0.832 52 S HN 0.086 nan 8.310 nan 0.000 0.486 53 R N 0.954 121.405 120.500 -0.081 0.000 2.312 53 R HA 0.568 4.792 4.340 -0.193 0.000 0.311 53 R C -1.479 174.662 176.300 -0.266 0.000 1.004 53 R CA -0.212 55.871 56.100 -0.028 0.000 0.902 53 R CB 0.855 31.157 30.300 0.002 0.000 1.073 53 R HN 0.208 nan 8.270 nan 0.000 0.457 54 Y N -0.013 120.386 120.300 0.166 0.000 2.534 54 Y HA 0.241 4.676 4.550 -0.191 0.000 0.345 54 Y C -0.082 175.828 175.900 0.017 0.000 1.031 54 Y CA -1.061 57.088 58.100 0.081 0.000 1.022 54 Y CB 1.637 40.113 38.460 0.026 0.000 1.292 54 Y HN 0.187 nan 8.280 nan 0.000 0.459 55 V N 4.186 124.169 119.914 0.114 0.000 2.775 55 V HA 0.312 4.316 4.120 -0.193 0.000 0.299 55 V C -0.327 175.763 176.094 -0.007 0.000 1.062 55 V CA -0.266 62.056 62.300 0.036 0.000 1.063 55 V CB 0.813 32.643 31.823 0.013 0.000 0.994 55 V HN 0.557 nan 8.190 nan 0.000 0.483 56 L N 2.577 123.781 121.223 -0.032 0.000 2.370 56 L HA 0.991 5.216 4.340 -0.193 0.000 0.266 56 L C -0.522 176.320 176.870 -0.047 0.000 1.002 56 L CA -0.202 54.604 54.840 -0.056 0.000 0.818 56 L CB 2.214 44.181 42.059 -0.154 0.000 1.325 56 L HN 0.573 nan 8.230 nan 0.000 0.418 57 T N 0.688 115.248 114.554 0.009 0.000 2.916 57 T HA 0.925 5.159 4.350 -0.193 0.000 0.305 57 T C -0.496 174.261 174.700 0.094 0.000 1.119 57 T CA 0.189 62.303 62.100 0.023 0.000 1.008 57 T CB 1.437 70.315 68.868 0.017 0.000 1.129 57 T HN 1.401 nan 8.240 nan 0.000 0.480 58 G N 2.618 111.475 108.800 0.094 0.000 2.561 58 G HA2 0.682 4.527 3.960 -0.193 0.000 0.310 58 G HA3 0.682 4.527 3.960 -0.193 0.000 0.310 58 G C -2.022 172.956 174.900 0.130 0.000 1.292 58 G CA -0.756 44.435 45.100 0.151 0.000 0.811 58 G HN 0.716 nan 8.290 nan 0.000 0.482 59 R N -1.100 119.497 120.500 0.161 0.000 2.740 59 R HA 0.633 4.857 4.340 -0.193 0.000 0.273 59 R C -1.681 174.750 176.300 0.217 0.000 0.998 59 R CA -0.668 55.520 56.100 0.146 0.000 0.900 59 R CB 1.699 32.040 30.300 0.068 0.000 1.223 59 R HN 0.928 nan 8.270 nan 0.000 0.466 60 Y N -2.181 118.138 120.300 0.032 0.000 2.597 60 Y HA 0.407 4.841 4.550 -0.193 0.000 0.340 60 Y C -0.894 175.021 175.900 0.026 0.000 1.097 60 Y CA -1.563 56.557 58.100 0.034 0.000 1.037 60 Y CB 1.128 39.596 38.460 0.013 0.000 1.305 60 Y HN 0.434 nan 8.280 nan 0.000 0.463 61 D N 1.722 122.112 120.400 -0.017 0.000 2.342 61 D HA 0.110 4.635 4.640 -0.193 0.000 0.260 61 D C 0.753 176.953 176.300 -0.167 0.000 1.278 61 D CA 0.634 54.581 54.000 -0.088 0.000 0.910 61 D CB 0.873 41.698 40.800 0.041 0.000 1.079 61 D HN 0.690 nan 8.370 nan 0.000 0.496 62 S N 2.316 117.779 115.700 -0.394 0.000 2.603 62 S HA 0.202 4.557 4.470 -0.193 0.000 0.220 62 S C 0.816 175.392 174.600 -0.041 0.000 0.967 62 S CA -0.093 57.934 58.200 -0.288 0.000 0.920 62 S CB 0.284 63.260 63.200 -0.374 0.000 0.773 62 S HN 0.451 nan 8.310 nan 0.000 0.529 63 A N 2.363 125.170 122.820 -0.021 0.000 3.370 63 A HA 0.603 4.807 4.320 -0.193 0.000 0.295 63 A C -2.668 174.939 177.584 0.038 0.000 1.030 63 A CA -1.271 50.776 52.037 0.018 0.000 0.883 63 A CB 0.325 19.325 19.000 -0.000 0.000 1.191 63 A HN 0.360 nan 8.150 nan 0.000 0.507 64 P HA 0.434 nan 4.420 nan 0.000 0.273 64 P C 0.456 177.795 177.300 0.065 0.000 1.250 64 P CA -0.068 63.081 63.100 0.080 0.000 0.793 64 P CB 0.701 32.475 31.700 0.123 0.000 1.011 65 A N 0.727 123.583 122.820 0.060 0.000 2.406 65 A HA 0.334 4.539 4.320 -0.193 0.000 0.243 65 A C 1.059 178.675 177.584 0.053 0.000 1.082 65 A CA 0.498 52.564 52.037 0.048 0.000 0.786 65 A CB -0.638 18.388 19.000 0.042 0.000 1.029 65 A HN 0.651 nan 8.150 nan 0.000 0.495 66 T N -2.144 112.435 114.554 0.043 0.000 3.174 66 T HA 0.181 4.415 4.350 -0.193 0.000 0.269 66 T C 0.084 174.806 174.700 0.036 0.000 1.017 66 T CA 0.443 62.569 62.100 0.043 0.000 0.899 66 T CB -0.180 68.711 68.868 0.038 0.000 1.077 66 T HN 0.679 nan 8.240 nan 0.000 0.552 67 D N 0.851 121.271 120.400 0.034 0.000 2.328 67 D HA 0.284 4.808 4.640 -0.193 0.000 0.226 67 D C 1.654 177.971 176.300 0.029 0.000 1.066 67 D CA 0.340 54.358 54.000 0.028 0.000 0.861 67 D CB -0.504 40.311 40.800 0.025 0.000 0.912 67 D HN 0.520 nan 8.370 nan 0.000 0.521 68 G N -0.547 108.273 108.800 0.034 0.000 2.195 68 G HA2 -0.258 3.586 3.960 -0.193 0.000 0.224 68 G HA3 -0.258 3.586 3.960 -0.193 0.000 0.224 68 G C 0.427 175.346 174.900 0.032 0.000 0.990 68 G CA 0.055 45.173 45.100 0.030 0.000 0.639 68 G HN 0.389 nan 8.290 nan 0.000 0.514 69 S N 0.875 116.598 115.700 0.038 0.000 2.566 69 S HA 0.491 4.845 4.470 -0.193 0.000 0.280 69 S C 1.242 175.877 174.600 0.058 0.000 1.343 69 S CA 0.291 58.517 58.200 0.044 0.000 1.036 69 S CB 1.044 64.272 63.200 0.047 0.000 0.866 69 S HN 1.284 nan 8.310 nan 0.000 0.526 70 G N 1.012 109.848 108.800 0.059 0.000 2.651 70 G HA2 0.398 4.242 3.960 -0.193 0.000 0.260 70 G HA3 0.398 4.242 3.960 -0.193 0.000 0.260 70 G C -0.592 174.389 174.900 0.135 0.000 1.216 70 G CA -0.523 44.626 45.100 0.082 0.000 0.913 70 G HN 0.592 nan 8.290 nan 0.000 0.535 71 T N 0.809 115.491 114.554 0.213 0.000 2.743 71 T HA 0.550 4.785 4.350 -0.193 0.000 0.292 71 T C 0.562 175.393 174.700 0.218 0.000 0.972 71 T CA -0.029 62.218 62.100 0.246 0.000 0.967 71 T CB 1.129 70.204 68.868 0.344 0.000 0.926 71 T HN 0.804 nan 8.240 nan 0.000 0.459 72 A N 3.996 126.918 122.820 0.169 0.000 2.425 72 A HA 0.708 4.912 4.320 -0.193 0.000 0.249 72 A C -0.231 177.461 177.584 0.179 0.000 1.084 72 A CA -0.339 51.786 52.037 0.148 0.000 0.781 72 A CB -0.242 18.820 19.000 0.103 0.000 1.019 72 A HN 0.816 nan 8.150 nan 0.000 0.490 73 L N -1.085 120.245 121.223 0.178 0.000 2.892 73 L HA 1.018 5.243 4.340 -0.193 0.000 0.269 73 L C -0.213 176.769 176.870 0.186 0.000 1.058 73 L CA -0.026 54.944 54.840 0.216 0.000 0.923 73 L CB 1.034 43.249 42.059 0.261 0.000 1.518 73 L HN 1.320 nan 8.230 nan 0.000 0.402 74 G N -1.424 107.508 108.800 0.220 0.000 2.673 74 G HA2 0.663 4.508 3.960 -0.193 0.000 0.292 74 G HA3 0.663 4.508 3.960 -0.193 0.000 0.292 74 G C -2.499 172.564 174.900 0.273 0.000 1.450 74 G CA -0.022 45.162 45.100 0.140 0.000 0.837 74 G HN 1.600 nan 8.290 nan 0.000 0.505 75 W N -0.451 120.877 121.300 0.047 0.000 3.074 75 W HA 0.798 5.344 4.660 -0.190 0.000 0.332 75 W C -1.140 175.431 176.519 0.086 0.000 1.253 75 W CA -1.246 56.092 57.345 -0.011 0.000 1.180 75 W CB 1.018 30.376 29.460 -0.170 0.000 1.445 75 W HN 0.610 nan 8.180 nan 0.000 0.573 76 T N 1.837 116.541 114.554 0.250 0.000 2.876 76 T HA 0.624 4.858 4.350 -0.193 0.000 0.289 76 T C -1.414 173.344 174.700 0.097 0.000 1.014 76 T CA -0.654 61.516 62.100 0.116 0.000 0.986 76 T CB 1.856 70.736 68.868 0.019 0.000 1.021 76 T HN 0.444 nan 8.240 nan 0.000 0.458 77 V N 2.147 122.022 119.914 -0.065 0.000 2.487 77 V HA 0.744 4.749 4.120 -0.193 0.000 0.298 77 V C 0.005 175.700 176.094 -0.664 0.000 1.028 77 V CA -0.966 61.078 62.300 -0.427 0.000 0.860 77 V CB 1.506 32.801 31.823 -0.881 0.000 0.991 77 V HN 1.109 nan 8.190 nan 0.000 0.427 78 A N 3.895 126.441 122.820 -0.457 0.000 2.274 78 A HA 0.553 4.758 4.320 -0.193 0.000 0.309 78 A C -0.430 176.930 177.584 -0.373 0.000 1.226 78 A CA -0.469 51.367 52.037 -0.335 0.000 0.853 78 A CB 0.228 19.160 19.000 -0.115 0.000 1.146 78 A HN 0.955 nan 8.150 nan 0.000 0.518 79 W N 2.497 123.739 121.300 -0.097 0.000 2.564 79 W HA 0.282 4.827 4.660 -0.193 0.000 0.447 79 W C 0.822 177.385 176.519 0.072 0.000 0.701 79 W CA 0.062 57.279 57.345 -0.215 0.000 2.223 79 W CB 0.066 29.339 29.460 -0.312 0.000 0.990 79 W HN 0.608 nan 8.180 nan 0.000 0.698 80 K N 2.225 122.831 120.400 0.343 0.000 2.443 80 K HA 0.261 4.465 4.320 -0.193 0.000 0.252 80 K C -0.321 176.437 176.600 0.264 0.000 0.933 80 K CA -0.527 55.925 56.287 0.275 0.000 0.792 80 K CB 1.009 33.574 32.500 0.108 0.000 1.185 80 K HN 0.115 nan 8.250 nan 0.000 0.425 81 N N 1.308 120.087 118.700 0.132 0.000 3.566 81 N HA 0.168 4.792 4.740 -0.193 0.000 0.354 81 N C -0.134 175.297 175.510 -0.132 0.000 1.632 81 N CA -0.713 52.307 53.050 -0.051 0.000 0.690 81 N CB 0.138 38.490 38.487 -0.225 0.000 2.273 81 N HN 0.504 nan 8.380 nan 0.000 0.643 82 N N -1.608 116.884 118.700 -0.347 0.000 2.336 82 N HA 0.096 4.721 4.740 -0.193 0.000 0.189 82 N C -0.142 174.972 175.510 -0.661 0.000 1.113 82 N CA 0.430 53.158 53.050 -0.537 0.000 0.858 82 N CB 0.268 38.279 38.487 -0.794 0.000 0.970 82 N HN 0.409 nan 8.380 nan 0.000 0.471 83 Y N 0.415 120.697 120.300 -0.029 0.000 2.444 83 Y HA 0.257 4.691 4.550 -0.193 0.000 0.252 83 Y C 0.508 176.413 175.900 0.008 0.000 1.091 83 Y CA -0.220 57.871 58.100 -0.015 0.000 1.276 83 Y CB 0.613 39.055 38.460 -0.030 0.000 1.170 83 Y HN -0.065 nan 8.280 nan 0.000 0.517 84 R N -0.636 119.940 120.500 0.127 0.000 2.709 84 R HA 0.458 4.683 4.340 -0.193 0.000 0.270 84 R C -1.994 174.366 176.300 0.100 0.000 1.038 84 R CA -0.912 55.257 56.100 0.116 0.000 0.872 84 R CB 0.948 31.343 30.300 0.159 0.000 1.259 84 R HN -0.137 nan 8.270 nan 0.000 0.473 85 N N 0.195 118.897 118.700 0.003 0.000 2.533 85 N HA 0.390 5.014 4.740 -0.193 0.000 0.289 85 N C -0.832 174.514 175.510 -0.273 0.000 1.103 85 N CA -0.279 52.688 53.050 -0.139 0.000 0.877 85 N CB 2.249 40.564 38.487 -0.287 0.000 1.419 85 N HN 0.767 nan 8.380 nan 0.000 0.517 86 A N 2.257 125.020 122.820 -0.095 0.000 2.275 86 A HA 0.148 4.352 4.320 -0.193 0.000 0.212 86 A C -0.002 177.577 177.584 -0.007 0.000 1.201 86 A CA 0.080 52.074 52.037 -0.072 0.000 0.843 86 A CB -0.523 18.447 19.000 -0.050 0.000 0.873 86 A HN 0.801 nan 8.150 nan 0.000 0.492 87 H N 0.480 119.603 119.070 0.088 0.000 2.677 87 H HA -0.151 4.289 4.556 -0.193 0.000 0.321 87 H C 0.008 175.368 175.328 0.053 0.000 1.171 87 H CA 0.919 57.002 56.048 0.057 0.000 1.139 87 H CB -2.177 27.601 29.762 0.027 0.000 1.515 87 H HN 0.785 nan 8.280 nan 0.000 0.423 88 S N -1.840 113.972 115.700 0.187 0.000 2.611 88 S HA 0.907 5.261 4.470 -0.193 0.000 0.268 88 S C -0.765 173.973 174.600 0.230 0.000 1.156 88 S CA -0.544 57.760 58.200 0.173 0.000 0.817 88 S CB 2.884 66.159 63.200 0.125 0.000 1.122 88 S HN 0.948 nan 8.310 nan 0.000 0.466 89 A N 0.592 123.506 122.820 0.158 0.000 2.520 89 A HA 0.837 5.042 4.320 -0.193 0.000 0.298 89 A C -0.661 176.926 177.584 0.005 0.000 1.051 89 A CA -0.692 51.351 52.037 0.009 0.000 0.690 89 A CB 1.705 20.675 19.000 -0.051 0.000 1.281 89 A HN 0.812 nan 8.150 nan 0.000 0.402 90 T N 2.054 116.547 114.554 -0.102 0.000 2.829 90 T HA 0.725 4.960 4.350 -0.193 0.000 0.280 90 T C -0.027 174.454 174.700 -0.365 0.000 0.999 90 T CA -0.118 61.809 62.100 -0.287 0.000 0.983 90 T CB 1.422 69.977 68.868 -0.521 0.000 0.968 90 T HN 0.991 nan 8.240 nan 0.000 0.446 91 T N 0.091 114.428 114.554 -0.361 0.000 2.856 91 T HA 0.618 4.853 4.350 -0.193 0.000 0.283 91 T C -0.983 173.496 174.700 -0.369 0.000 1.008 91 T CA -0.910 61.038 62.100 -0.253 0.000 0.997 91 T CB 1.256 70.042 68.868 -0.137 0.000 0.992 91 T HN 0.548 nan 8.240 nan 0.000 0.454 92 W N 1.596 122.537 121.300 -0.597 0.000 2.475 92 W HA 0.580 5.127 4.660 -0.187 0.000 0.317 92 W C 0.057 176.257 176.519 -0.532 0.000 1.046 92 W CA -0.857 56.095 57.345 -0.655 0.000 1.215 92 W CB 2.130 30.814 29.460 -1.293 0.000 1.335 92 W HN 0.696 nan 8.180 nan 0.000 0.471 93 S N 2.047 117.717 115.700 -0.050 0.000 2.561 93 S HA 0.879 5.234 4.470 -0.193 0.000 0.303 93 S C -0.167 174.465 174.600 0.053 0.000 1.110 93 S CA -0.068 58.124 58.200 -0.014 0.000 1.034 93 S CB 1.354 64.548 63.200 -0.010 0.000 1.010 93 S HN 0.757 nan 8.310 nan 0.000 0.482 94 G N 2.716 111.568 108.800 0.087 0.000 2.428 94 G HA2 0.532 4.376 3.960 -0.193 0.000 0.305 94 G HA3 0.532 4.376 3.960 -0.193 0.000 0.305 94 G C -2.274 172.717 174.900 0.152 0.000 1.260 94 G CA -0.755 44.425 45.100 0.134 0.000 0.853 94 G HN 0.841 nan 8.290 nan 0.000 0.480 95 Q N -1.126 118.774 119.800 0.167 0.000 2.345 95 Q HA 0.593 4.818 4.340 -0.193 0.000 0.275 95 Q C -1.850 174.265 176.000 0.190 0.000 1.063 95 Q CA -1.054 54.851 55.803 0.169 0.000 0.819 95 Q CB 2.782 31.594 28.738 0.123 0.000 1.356 95 Q HN 0.718 nan 8.270 nan 0.000 0.418 96 Y N 1.672 122.011 120.300 0.064 0.000 2.304 96 Y HA 0.532 4.966 4.550 -0.193 0.000 0.328 96 Y C -1.325 174.621 175.900 0.077 0.000 1.123 96 Y CA -0.536 57.585 58.100 0.035 0.000 1.218 96 Y CB 1.313 39.771 38.460 -0.004 0.000 1.207 96 Y HN 0.501 nan 8.280 nan 0.000 0.495 97 V N 7.229 126.813 119.914 -0.551 0.000 2.409 97 V HA 0.510 4.515 4.120 -0.193 0.000 0.290 97 V C 0.542 176.210 176.094 -0.710 0.000 1.017 97 V CA -0.455 61.584 62.300 -0.436 0.000 0.841 97 V CB 0.885 32.624 31.823 -0.140 0.000 1.003 97 V HN 1.081 nan 8.190 nan 0.000 0.426 98 G N 2.496 110.901 108.800 -0.658 0.000 2.588 98 G HA2 0.755 4.600 3.960 -0.193 0.000 0.281 98 G HA3 0.755 4.600 3.960 -0.193 0.000 0.281 98 G C 0.255 175.095 174.900 -0.100 0.000 1.236 98 G CA 0.243 45.129 45.100 -0.357 0.000 0.969 98 G HN 1.539 nan 8.290 nan 0.000 0.504 99 G N -2.224 106.578 108.800 0.003 0.000 2.343 99 G HA2 0.427 4.272 3.960 -0.193 0.000 0.562 99 G HA3 0.427 4.272 3.960 -0.193 0.000 0.562 99 G C 0.840 175.757 174.900 0.028 0.000 1.269 99 G CA 0.430 45.538 45.100 0.014 0.000 1.011 99 G HN 1.615 nan 8.290 nan 0.000 0.498 100 A N -1.019 121.814 122.820 0.021 0.000 1.969 100 A HA 0.254 4.459 4.320 -0.193 0.000 0.218 100 A C 1.155 178.752 177.584 0.021 0.000 1.169 100 A CA 2.225 54.273 52.037 0.019 0.000 0.635 100 A CB -0.176 18.832 19.000 0.013 0.000 0.810 100 A HN 0.551 nan 8.150 nan 0.000 0.445 101 E N 0.421 120.638 120.200 0.028 0.000 2.884 101 E HA 0.476 4.710 4.350 -0.193 0.000 0.221 101 E C -0.299 176.341 176.600 0.066 0.000 1.137 101 E CA -0.130 56.295 56.400 0.042 0.000 1.160 101 E CB 0.184 29.906 29.700 0.037 0.000 1.385 101 E HN 0.449 nan 8.360 nan 0.000 0.442 102 A N 2.707 125.580 122.820 0.089 0.000 2.483 102 A HA 0.363 4.567 4.320 -0.193 0.000 0.238 102 A C 0.635 178.395 177.584 0.293 0.000 1.070 102 A CA 0.092 52.219 52.037 0.150 0.000 0.770 102 A CB 0.284 19.447 19.000 0.270 0.000 1.008 102 A HN 0.555 nan 8.150 nan 0.000 0.497 103 R N 0.701 121.348 120.500 0.245 0.000 2.710 103 R HA 0.699 4.923 4.340 -0.193 0.000 0.270 103 R C -1.846 174.569 176.300 0.193 0.000 1.021 103 R CA -0.869 55.434 56.100 0.338 0.000 0.889 103 R CB 1.171 31.603 30.300 0.220 0.000 1.243 103 R HN 0.436 nan 8.270 nan 0.000 0.464 104 I N 1.881 122.576 120.570 0.208 0.000 2.382 104 I HA 0.290 4.345 4.170 -0.193 0.000 0.285 104 I C -0.871 175.444 176.117 0.330 0.000 1.007 104 I CA -0.860 60.546 61.300 0.177 0.000 1.142 104 I CB 1.761 39.763 38.000 0.004 0.000 1.289 104 I HN 0.597 nan 8.210 nan 0.000 0.453 105 N N 4.701 123.550 118.700 0.249 0.000 2.422 105 N HA 0.467 5.091 4.740 -0.193 0.000 0.266 105 N C -0.396 175.273 175.510 0.264 0.000 1.007 105 N CA -0.404 52.788 53.050 0.236 0.000 0.941 105 N CB 1.501 40.075 38.487 0.145 0.000 1.115 105 N HN 0.620 nan 8.380 nan 0.000 0.492 106 T N -0.895 113.858 114.554 0.331 0.000 2.901 106 T HA 0.429 4.663 4.350 -0.193 0.000 0.293 106 T C -0.840 174.016 174.700 0.260 0.000 1.084 106 T CA -0.957 61.336 62.100 0.323 0.000 1.008 106 T CB 1.802 70.978 68.868 0.515 0.000 1.170 106 T HN 0.264 nan 8.240 nan 0.000 0.509 107 Q N 0.774 120.666 119.800 0.153 0.000 2.377 107 Q HA 0.552 4.776 4.340 -0.193 0.000 0.271 107 Q C -1.170 174.824 176.000 -0.010 0.000 1.077 107 Q CA -0.974 54.830 55.803 0.001 0.000 0.820 107 Q CB 2.511 31.216 28.738 -0.055 0.000 1.347 107 Q HN 0.840 nan 8.270 nan 0.000 0.444 108 W N 1.954 123.164 121.300 -0.149 0.000 2.950 108 W HA 0.722 5.265 4.660 -0.194 0.000 0.340 108 W C -2.081 174.258 176.519 -0.300 0.000 1.139 108 W CA -1.037 56.074 57.345 -0.391 0.000 1.188 108 W CB 0.720 29.696 29.460 -0.808 0.000 1.426 108 W HN 0.430 nan 8.180 nan 0.000 0.531 109 L N 3.568 124.816 121.223 0.043 0.000 2.356 109 L HA 0.540 4.764 4.340 -0.193 0.000 0.277 109 L C -0.632 176.277 176.870 0.064 0.000 0.996 109 L CA -0.959 53.907 54.840 0.044 0.000 0.822 109 L CB 2.177 44.211 42.059 -0.043 0.000 1.256 109 L HN 0.453 nan 8.230 nan 0.000 0.413 110 L N 2.991 124.304 121.223 0.149 0.000 2.319 110 L HA 0.595 4.819 4.340 -0.193 0.000 0.281 110 L C -0.834 176.047 176.870 0.017 0.000 1.005 110 L CA 0.045 54.900 54.840 0.026 0.000 0.828 110 L CB 1.715 43.764 42.059 -0.017 0.000 1.227 110 L HN 0.549 nan 8.230 nan 0.000 0.415 111 T N 2.722 117.277 114.554 0.000 0.000 2.797 111 T HA 0.438 4.673 4.350 -0.193 0.000 0.279 111 T C -0.349 174.353 174.700 0.003 0.000 0.991 111 T CA -0.331 61.764 62.100 -0.008 0.000 0.979 111 T CB 1.625 70.486 68.868 -0.013 0.000 0.943 111 T HN 0.593 nan 8.240 nan 0.000 0.444 112 S N 1.386 117.074 115.700 -0.020 0.000 2.549 112 S HA 0.659 5.013 4.470 -0.193 0.000 0.297 112 S C 0.636 175.224 174.600 -0.019 0.000 1.115 112 S CA -0.874 57.320 58.200 -0.011 0.000 1.059 112 S CB 1.474 64.650 63.200 -0.040 0.000 1.046 112 S HN 0.898 nan 8.310 nan 0.000 0.506 113 G N 1.978 110.781 108.800 0.005 0.000 2.361 113 G HA2 0.462 4.307 3.960 -0.193 0.000 0.260 113 G HA3 0.462 4.307 3.960 -0.193 0.000 0.260 113 G C 0.058 174.927 174.900 -0.053 0.000 1.261 113 G CA -0.209 44.879 45.100 -0.020 0.000 0.897 113 G HN 0.698 nan 8.290 nan 0.000 0.499 114 T N -0.991 113.525 114.554 -0.063 0.000 2.865 114 T HA 0.731 4.966 4.350 -0.193 0.000 0.294 114 T C 0.481 175.145 174.700 -0.060 0.000 1.119 114 T CA -0.275 61.778 62.100 -0.079 0.000 1.007 114 T CB 1.476 70.274 68.868 -0.117 0.000 1.225 114 T HN 0.743 nan 8.240 nan 0.000 0.515 115 T N -0.714 113.808 114.554 -0.053 0.000 2.813 115 T HA 0.320 4.554 4.350 -0.193 0.000 0.297 115 T C 1.109 175.798 174.700 -0.018 0.000 1.036 115 T CA -0.443 61.639 62.100 -0.030 0.000 1.044 115 T CB 0.412 69.269 68.868 -0.018 0.000 0.993 115 T HN 0.730 nan 8.240 nan 0.000 0.535 116 E N 0.655 120.854 120.200 -0.001 0.000 2.118 116 E HA -0.119 4.115 4.350 -0.193 0.000 0.195 116 E C 2.429 179.055 176.600 0.043 0.000 0.992 116 E CA 1.188 57.598 56.400 0.015 0.000 0.804 116 E CB -0.428 29.282 29.700 0.016 0.000 0.741 116 E HN 0.789 nan 8.360 nan 0.000 0.458 117 A N 1.373 124.223 122.820 0.051 0.000 1.972 117 A HA -0.136 4.068 4.320 -0.193 0.000 0.219 117 A C 1.593 179.270 177.584 0.154 0.000 1.169 117 A CA 1.179 53.274 52.037 0.098 0.000 0.635 117 A CB -0.100 18.950 19.000 0.082 0.000 0.810 117 A HN 0.117 nan 8.150 nan 0.000 0.446 118 N N -0.290 118.439 118.700 0.048 0.000 2.251 118 N HA 0.261 4.886 4.740 -0.193 0.000 0.217 118 N C 1.256 176.606 175.510 -0.267 0.000 1.124 118 N CA 0.719 53.708 53.050 -0.101 0.000 0.843 118 N CB 0.250 38.640 38.487 -0.161 0.000 1.024 118 N HN 0.434 nan 8.380 nan 0.000 0.501 119 A N 1.045 123.830 122.820 -0.058 0.000 2.070 119 A HA -0.124 4.080 4.320 -0.193 0.000 0.220 119 A C 1.925 179.480 177.584 -0.050 0.000 1.159 119 A CA 0.688 52.692 52.037 -0.056 0.000 0.656 119 A CB -0.845 18.160 19.000 0.010 0.000 0.800 119 A HN 0.627 nan 8.150 nan 0.000 0.453 120 W N 1.222 122.518 121.300 -0.006 0.000 2.392 120 W HA -0.122 4.534 4.660 -0.007 0.000 0.279 120 W C 1.010 177.525 176.519 -0.007 0.000 1.225 120 W CA 1.283 58.623 57.345 -0.007 0.000 1.233 120 W CB -0.556 28.900 29.460 -0.007 0.000 1.122 120 W HN 0.494 nan 8.180 nan 0.000 0.561 121 K N 1.790 121.660 120.400 -0.883 0.000 2.576 121 K HA 0.211 4.416 4.320 -0.193 0.000 0.209 121 K C 1.247 177.607 176.600 -0.401 0.000 1.049 121 K CA 0.651 56.462 56.287 -0.792 0.000 1.140 121 K CB -0.120 31.467 32.500 -1.522 0.000 0.871 121 K HN 0.011 nan 8.250 nan 0.000 0.479 122 S N -0.261 115.291 115.700 -0.245 0.000 2.446 122 S HA 0.002 4.356 4.470 -0.193 0.000 0.225 122 S C 0.489 175.037 174.600 -0.086 0.000 1.016 122 S CA 0.147 58.258 58.200 -0.149 0.000 0.943 122 S CB -0.085 63.055 63.200 -0.100 0.000 0.786 122 S HN 0.237 nan 8.310 nan 0.000 0.508 123 T N 2.572 117.090 114.554 -0.060 0.000 2.847 123 T HA 0.577 4.811 4.350 -0.193 0.000 0.291 123 T C -0.663 174.031 174.700 -0.010 0.000 0.998 123 T CA -0.600 61.485 62.100 -0.025 0.000 0.967 123 T CB 1.434 70.291 68.868 -0.019 0.000 0.954 123 T HN 0.186 nan 8.240 nan 0.000 0.441 124 L N 2.799 124.038 121.223 0.028 0.000 2.379 124 L HA 0.797 5.021 4.340 -0.193 0.000 0.269 124 L C -0.018 176.848 176.870 -0.007 0.000 1.084 124 L CA -0.967 53.905 54.840 0.053 0.000 0.802 124 L CB 1.368 43.532 42.059 0.176 0.000 1.175 124 L HN 0.333 nan 8.230 nan 0.000 0.448 125 V N 1.232 121.003 119.914 -0.238 0.000 2.823 125 V HA 0.991 4.995 4.120 -0.193 0.000 0.312 125 V C -0.175 175.287 176.094 -1.054 0.000 1.072 125 V CA 0.163 62.139 62.300 -0.541 0.000 0.937 125 V CB 1.862 33.500 31.823 -0.308 0.000 1.013 125 V HN 0.884 nan 8.190 nan 0.000 0.430 126 G N 3.680 111.413 108.800 -1.778 0.000 2.561 126 G HA2 0.663 4.507 3.960 -0.193 0.000 0.310 126 G HA3 0.663 4.507 3.960 -0.193 0.000 0.310 126 G C -1.668 172.440 174.900 -1.321 0.000 1.292 126 G CA -0.139 43.991 45.100 -1.617 0.000 0.811 126 G HN 1.536 nan 8.290 nan 0.000 0.482 127 H N -1.491 117.239 119.070 -0.566 0.000 2.961 127 H HA 0.846 5.286 4.556 -0.194 0.000 0.371 127 H C -1.861 173.626 175.328 0.264 0.000 1.190 127 H CA -0.928 55.041 56.048 -0.132 0.000 1.138 127 H CB 2.860 32.572 29.762 -0.083 0.000 1.816 127 H HN 0.415 nan 8.280 nan 0.000 0.551 128 D N 0.602 121.289 120.400 0.479 0.000 2.756 128 D HA 0.395 4.920 4.640 -0.193 0.000 0.226 128 D C -0.944 175.482 176.300 0.210 0.000 1.186 128 D CA -0.419 53.778 54.000 0.328 0.000 0.845 128 D CB 2.923 43.903 40.800 0.301 0.000 1.610 128 D HN 0.672 nan 8.370 nan 0.000 0.465 129 T N 1.889 116.466 114.554 0.039 0.000 2.824 129 T HA 0.552 4.786 4.350 -0.193 0.000 0.282 129 T C -0.665 174.012 174.700 -0.039 0.000 0.993 129 T CA -0.387 61.775 62.100 0.103 0.000 0.967 129 T CB 0.426 69.376 68.868 0.138 0.000 0.960 129 T HN 0.086 nan 8.240 nan 0.000 0.441 130 F N 2.185 122.328 119.950 0.321 0.000 2.495 130 F HA 0.616 5.027 4.527 -0.193 0.000 0.327 130 F C 1.021 177.100 175.800 0.466 0.000 1.103 130 F CA -0.769 57.452 58.000 0.367 0.000 0.949 130 F CB 2.009 41.217 39.000 0.346 0.000 1.142 130 F HN 0.530 nan 8.300 nan 0.000 0.457 131 T N -1.596 113.326 114.554 0.614 0.000 2.907 131 T HA 0.426 4.660 4.350 -0.193 0.000 0.290 131 T C 0.441 175.305 174.700 0.272 0.000 1.066 131 T CA -1.012 61.367 62.100 0.465 0.000 1.012 131 T CB 2.150 71.174 68.868 0.260 0.000 1.184 131 T HN 0.575 nan 8.240 nan 0.000 0.522 132 K N -0.076 120.299 120.400 -0.042 0.000 2.365 132 K HA 0.221 4.426 4.320 -0.193 0.000 0.197 132 K C 0.695 177.315 176.600 0.033 0.000 1.042 132 K CA 0.319 56.446 56.287 -0.267 0.000 0.987 132 K CB 0.080 32.327 32.500 -0.421 0.000 0.779 132 K HN 0.600 nan 8.250 nan 0.000 0.484 133 V N -0.932 119.017 119.914 0.058 0.000 2.667 133 V HA 0.350 4.354 4.120 -0.193 0.000 0.308 133 V C -0.031 175.986 176.094 -0.129 0.000 1.048 133 V CA -1.460 60.818 62.300 -0.037 0.000 0.928 133 V CB 1.784 33.571 31.823 -0.059 0.000 1.004 133 V HN -0.030 nan 8.190 nan 0.000 0.444 134 K N 0.000 120.117 120.400 -0.472 0.000 2.780 134 K HA 0.000 4.204 4.320 -0.193 0.000 0.191 134 K CA 0.000 55.988 56.287 -0.498 0.000 0.838 134 K CB 0.000 32.156 32.500 -0.574 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543