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 1vwa_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKP 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.615 177.584 0.052 0.000 1.274 13 A CA 0.000 52.123 52.037 0.143 0.000 0.836 13 A CB 0.000 19.062 19.000 0.103 0.000 0.831 14 E N 3.075 123.316 120.200 0.068 0.000 2.114 14 E HA -0.399 nan 4.350 nan 0.000 0.199 14 E C 1.471 177.960 176.600 -0.186 0.000 1.008 14 E CA 2.748 59.068 56.400 -0.133 0.000 0.810 14 E CB -0.584 29.129 29.700 0.021 0.000 0.739 14 E HN 0.790 9.262 8.360 0.186 0.000 0.456 15 A N 1.018 123.786 122.820 -0.087 0.000 1.892 15 A HA -0.239 nan 4.320 nan 0.000 0.218 15 A C 2.326 179.848 177.584 -0.104 0.000 1.188 15 A CA 2.332 54.321 52.037 -0.081 0.000 0.631 15 A CB -1.084 17.897 19.000 -0.031 0.000 0.822 15 A HN 0.143 8.273 8.150 -0.033 0.000 0.447 16 G N -2.659 106.085 108.800 -0.093 0.000 2.443 16 G HA2 -0.241 nan 3.960 nan 0.000 0.219 16 G HA3 -0.241 nan 3.960 nan 0.000 0.219 16 G C 1.229 176.006 174.900 -0.205 0.000 1.131 16 G CA 1.528 46.594 45.100 -0.055 0.000 0.775 16 G HN -0.411 7.837 8.290 -0.069 0.000 0.547 17 I N -0.282 120.025 120.570 -0.438 0.000 2.500 17 I HA -0.210 nan 4.170 nan 0.000 0.252 17 I C -0.451 175.607 176.117 -0.099 0.000 1.142 17 I CA 1.853 62.917 61.300 -0.394 0.000 1.451 17 I CB 0.257 37.857 38.000 -0.666 0.000 1.093 17 I HN -0.652 7.268 8.210 -0.428 0.032 0.430 18 T N 2.128 116.572 114.554 -0.182 0.000 2.853 18 T HA -0.078 nan 4.350 nan 0.000 0.298 18 T C -1.004 173.620 174.700 -0.126 0.000 0.978 18 T CA 2.350 64.348 62.100 -0.171 0.000 1.152 18 T CB -0.324 68.441 68.868 -0.172 0.000 0.914 18 T HN -0.679 7.290 8.240 -0.206 0.147 0.539 19 G N 5.220 113.933 108.800 -0.144 0.000 2.345 19 G HA2 -0.066 nan 3.960 nan 0.000 0.285 19 G HA3 -0.066 nan 3.960 nan 0.000 0.285 19 G C -2.562 172.209 174.900 -0.214 0.000 1.297 19 G CA 0.519 45.490 45.100 -0.216 0.000 0.875 19 G HN -0.305 7.878 8.290 -0.178 0.000 0.506 20 T N 2.371 116.765 114.554 -0.268 0.000 2.795 20 T HA 0.810 nan 4.350 nan 0.000 0.282 20 T C -1.324 173.230 174.700 -0.243 0.000 0.980 20 T CA 0.392 62.391 62.100 -0.168 0.000 1.012 20 T CB 0.938 69.749 68.868 -0.095 0.000 0.936 20 T HN 0.083 8.025 8.240 -0.298 0.120 0.457 21 W N 4.135 125.346 121.300 -0.148 0.000 2.962 21 W HA 0.789 nan 4.660 nan 0.000 0.341 21 W C -1.739 174.871 176.519 0.151 0.000 1.155 21 W CA -1.233 56.057 57.345 -0.091 0.000 1.165 21 W CB 4.214 33.665 29.460 -0.015 0.000 1.435 21 W HN 0.364 8.642 8.180 0.163 0.000 0.546 22 Y N -4.122 116.519 120.300 0.568 0.000 2.562 22 Y HA 0.618 nan 4.550 nan 0.000 0.345 22 Y C -2.615 173.544 175.900 0.431 0.000 1.045 22 Y CA -2.528 55.837 58.100 0.443 0.000 1.028 22 Y CB 1.905 40.498 38.460 0.223 0.000 1.297 22 Y HN 0.774 8.945 8.280 -0.180 0.000 0.463 23 N N 0.192 119.164 118.700 0.454 0.000 2.592 23 N HA 0.470 nan 4.740 nan 0.000 0.292 23 N C 1.787 177.391 175.510 0.156 0.000 1.260 23 N CA -2.325 50.766 53.050 0.067 0.000 0.910 23 N CB 1.691 39.949 38.487 -0.381 0.000 1.257 23 N HN -0.351 8.301 8.380 0.453 0.000 0.569 24 Q N -0.854 118.989 119.800 0.072 0.000 2.234 24 Q HA -0.187 nan 4.340 nan 0.000 0.206 24 Q C 0.564 176.609 176.000 0.076 0.000 0.980 24 Q CA 2.509 58.365 55.803 0.088 0.000 0.869 24 Q CB -0.717 28.062 28.738 0.069 0.000 0.912 24 Q HN 0.312 8.579 8.270 -0.005 0.000 0.436 25 L N -3.619 117.650 121.223 0.078 0.000 2.592 25 L HA 0.143 nan 4.340 nan 0.000 0.227 25 L C 0.418 177.335 176.870 0.077 0.000 1.127 25 L CA -0.185 54.697 54.840 0.072 0.000 0.884 25 L CB 0.200 42.303 42.059 0.074 0.000 1.065 25 L HN -0.489 8.023 8.230 0.081 -0.234 0.457 26 G N -2.726 106.134 108.800 0.101 0.000 2.141 26 G HA2 -0.340 nan 3.960 nan 0.000 0.231 26 G HA3 -0.340 nan 3.960 nan 0.000 0.231 26 G C -0.364 174.608 174.900 0.121 0.000 0.984 26 G CA -0.313 44.841 45.100 0.089 0.000 0.660 26 G HN -0.350 7.925 8.290 0.123 0.089 0.525 27 S N 1.650 117.454 115.700 0.174 0.000 2.592 27 S HA 0.263 nan 4.470 nan 0.000 0.271 27 S C -0.717 173.967 174.600 0.139 0.000 1.326 27 S CA 0.976 59.271 58.200 0.158 0.000 1.024 27 S CB 1.125 64.492 63.200 0.279 0.000 0.921 27 S HN -0.631 8.024 8.310 0.194 -0.229 0.527 28 T N 3.797 118.331 114.554 -0.033 0.000 2.823 28 T HA 0.684 nan 4.350 nan 0.000 0.279 28 T C -1.987 172.575 174.700 -0.230 0.000 0.998 28 T CA -0.470 61.622 62.100 -0.013 0.000 0.994 28 T CB 1.518 70.386 68.868 0.000 0.000 0.960 28 T HN 0.724 8.793 8.240 -0.107 0.107 0.448 29 F N 6.620 126.396 119.950 -0.289 0.000 2.529 29 F HA 0.899 nan 4.527 nan 0.000 0.320 29 F C -3.073 172.603 175.800 -0.207 0.000 1.118 29 F CA -2.536 55.221 58.000 -0.404 0.000 0.915 29 F CB 3.176 41.846 39.000 -0.551 0.000 1.161 29 F HN -0.029 8.360 8.300 0.149 0.000 0.445 30 I N 6.573 126.931 120.570 -0.353 0.000 2.404 30 I HA 0.756 nan 4.170 nan 0.000 0.293 30 I C -2.396 173.400 176.117 -0.535 0.000 0.992 30 I CA -1.831 59.247 61.300 -0.371 0.000 1.149 30 I CB 1.240 39.126 38.000 -0.191 0.000 1.315 30 I HN 0.563 8.644 8.210 -0.215 0.000 0.446 31 V N 7.471 127.035 119.914 -0.584 0.000 2.971 31 V HA 0.632 nan 4.120 nan 0.000 0.309 31 V C -2.292 173.587 176.094 -0.358 0.000 1.130 31 V CA -1.505 60.452 62.300 -0.573 0.000 0.964 31 V CB 4.651 35.881 31.823 -0.987 0.000 1.029 31 V HN 0.418 8.324 8.190 -0.473 0.000 0.427 32 T N 8.896 123.290 114.554 -0.266 0.000 2.812 32 T HA 0.575 nan 4.350 nan 0.000 0.282 32 T C -1.962 172.617 174.700 -0.200 0.000 0.990 32 T CA -1.277 60.704 62.100 -0.198 0.000 0.960 32 T CB 1.970 70.759 68.868 -0.131 0.000 0.948 32 T HN 0.358 8.451 8.240 -0.247 0.000 0.438 33 A N 6.695 129.375 122.820 -0.234 0.000 2.269 33 A HA 0.525 nan 4.320 nan 0.000 0.302 33 A C -0.558 176.996 177.584 -0.050 0.000 1.266 33 A CA -1.483 50.396 52.037 -0.263 0.000 0.894 33 A CB 0.723 19.374 19.000 -0.582 0.000 1.147 33 A HN 0.351 8.365 8.150 -0.228 0.000 0.537 34 G N 1.931 110.779 108.800 0.081 0.000 2.476 34 G HA2 -0.014 nan 3.960 nan 0.000 0.286 34 G HA3 -0.014 nan 3.960 nan 0.000 0.286 34 G C -0.272 174.724 174.900 0.159 0.000 1.177 34 G CA -1.159 43.995 45.100 0.090 0.000 0.870 34 G HN 0.297 8.663 8.290 0.127 0.000 0.528 35 A N 0.372 123.246 122.820 0.091 0.000 2.168 35 A HA -0.091 nan 4.320 nan 0.000 0.215 35 A C -0.029 177.575 177.584 0.034 0.000 1.152 35 A CA 2.050 54.137 52.037 0.082 0.000 0.716 35 A CB -0.471 18.556 19.000 0.044 0.000 0.794 35 A HN 0.394 8.578 8.150 0.056 0.000 0.465 36 D N -4.551 115.860 120.400 0.019 0.000 2.328 36 D HA -0.028 nan 4.640 nan 0.000 0.221 36 D C 0.689 176.932 176.300 -0.096 0.000 1.072 36 D CA -0.728 53.255 54.000 -0.029 0.000 0.850 36 D CB -0.391 40.404 40.800 -0.009 0.000 0.922 36 D HN -0.301 8.043 8.370 0.043 0.052 0.516 37 G N -1.376 107.327 108.800 -0.162 0.000 2.179 37 G HA2 -0.393 nan 3.960 nan 0.000 0.220 37 G HA3 -0.393 nan 3.960 nan 0.000 0.220 37 G C -1.755 173.159 174.900 0.023 0.000 0.990 37 G CA -0.062 44.804 45.100 -0.390 0.000 0.646 37 G HN -0.244 7.963 8.290 -0.042 0.059 0.517 38 A N -0.740 122.184 122.820 0.173 0.000 2.304 38 A HA 0.804 nan 4.320 nan 0.000 0.301 38 A C -1.970 175.723 177.584 0.182 0.000 1.132 38 A CA -0.980 51.153 52.037 0.161 0.000 0.819 38 A CB 1.464 20.513 19.000 0.081 0.000 1.094 38 A HN -0.667 7.727 8.150 0.167 -0.145 0.492 39 L N 1.474 122.766 121.223 0.114 0.000 2.386 39 L HA 0.728 nan 4.340 nan 0.000 0.271 39 L C -1.180 175.686 176.870 -0.008 0.000 0.993 39 L CA -0.844 54.004 54.840 0.013 0.000 0.819 39 L CB 3.200 45.261 42.059 0.004 0.000 1.294 39 L HN 0.227 8.452 8.230 0.119 0.076 0.414 40 T N -0.852 113.663 114.554 -0.065 0.000 2.889 40 T HA 0.720 nan 4.350 nan 0.000 0.315 40 T C -1.638 172.998 174.700 -0.106 0.000 1.291 40 T CA -1.492 60.577 62.100 -0.053 0.000 1.028 40 T CB 3.671 72.520 68.868 -0.033 0.000 1.235 40 T HN -0.005 8.168 8.240 -0.113 0.000 0.491 41 G N 0.520 109.273 108.800 -0.080 0.000 2.399 41 G HA2 0.362 nan 3.960 nan 0.000 0.256 41 G HA3 0.362 nan 3.960 nan 0.000 0.256 41 G C -2.770 172.110 174.900 -0.033 0.000 1.236 41 G CA 1.193 46.231 45.100 -0.103 0.000 0.914 41 G HN -0.358 7.909 8.290 -0.038 0.000 0.482 42 T N -3.009 111.533 114.554 -0.020 0.000 2.903 42 T HA 0.815 nan 4.350 nan 0.000 0.299 42 T C -2.550 172.229 174.700 0.132 0.000 1.093 42 T CA -1.918 60.223 62.100 0.068 0.000 1.002 42 T CB 3.533 72.426 68.868 0.041 0.000 1.127 42 T HN -0.206 7.986 8.240 -0.080 0.000 0.488 43 Y N 1.016 121.392 120.300 0.128 0.000 2.364 43 Y HA 0.600 nan 4.550 nan 0.000 0.340 43 Y C -2.565 173.514 175.900 0.298 0.000 0.975 43 Y CA -1.708 56.510 58.100 0.196 0.000 1.089 43 Y CB 3.361 41.916 38.460 0.160 0.000 1.192 43 Y HN 0.464 8.938 8.280 0.323 0.000 0.454 44 E N 5.263 125.462 120.200 -0.002 0.000 2.314 44 E HA 0.423 nan 4.350 nan 0.000 0.272 44 E C -1.549 175.145 176.600 0.156 0.000 0.884 44 E CA -2.502 54.007 56.400 0.182 0.000 0.753 44 E CB 4.384 34.134 29.700 0.083 0.000 1.213 44 E HN 0.893 8.993 8.360 -0.435 0.000 0.432 45 S N 3.643 119.493 115.700 0.250 0.000 2.655 45 S HA 0.271 nan 4.470 nan 0.000 0.265 45 S C 0.612 175.276 174.600 0.107 0.000 1.240 45 S CA 0.002 58.313 58.200 0.184 0.000 0.986 45 S CB 1.091 64.387 63.200 0.161 0.000 0.985 45 S HN 0.465 8.967 8.310 0.320 0.000 0.562 46 A N 0.866 123.736 122.820 0.082 0.000 2.216 46 A HA -0.128 nan 4.320 nan 0.000 0.214 46 A C 1.125 178.730 177.584 0.035 0.000 1.160 46 A CA 2.105 54.174 52.037 0.052 0.000 0.725 46 A CB -0.592 18.433 19.000 0.043 0.000 0.784 46 A HN 0.677 8.879 8.150 0.087 0.000 0.472 47 V N -5.944 113.994 119.914 0.040 0.000 2.594 47 V HA -0.053 nan 4.120 nan 0.000 0.253 47 V C 1.130 177.234 176.094 0.018 0.000 1.069 47 V CA 0.767 63.082 62.300 0.025 0.000 1.082 47 V CB -0.725 31.114 31.823 0.028 0.000 0.680 47 V HN 0.087 8.254 8.190 0.054 0.055 0.469 48 G N 1.642 110.459 108.800 0.029 0.000 2.553 48 G HA2 -0.448 nan 3.960 nan 0.000 0.242 48 G HA3 -0.448 nan 3.960 nan 0.000 0.242 48 G C -1.478 173.425 174.900 0.005 0.000 1.277 48 G CA -0.356 44.755 45.100 0.017 0.000 0.910 48 G HN -0.355 7.962 8.290 0.049 0.002 0.576 49 N N -1.214 117.478 118.700 -0.013 0.000 5.488 49 N HA -0.329 nan 4.740 nan 0.000 0.373 49 N C 0.769 176.248 175.510 -0.052 0.000 1.258 49 N CA 0.456 53.483 53.050 -0.038 0.000 2.561 49 N CB 0.152 38.609 38.487 -0.050 0.000 0.565 49 N HN -0.027 8.347 8.380 -0.011 0.000 0.714 50 A N 0.416 123.183 122.820 -0.087 0.000 1.884 50 A HA -0.298 nan 4.320 nan 0.000 0.219 50 A C 0.517 178.008 177.584 -0.156 0.000 1.197 50 A CA 2.868 54.837 52.037 -0.114 0.000 0.637 50 A CB -0.029 18.877 19.000 -0.156 0.000 0.827 50 A HN 0.481 8.578 8.150 -0.089 0.000 0.450 51 E N -2.833 117.223 120.200 -0.241 0.000 2.751 51 E HA 0.189 nan 4.350 nan 0.000 0.219 51 E C -1.298 175.252 176.600 -0.084 0.000 1.060 51 E CA -0.741 55.511 56.400 -0.246 0.000 0.893 51 E CB -0.402 28.961 29.700 -0.562 0.000 1.300 51 E HN -0.266 8.296 8.360 -0.237 -0.344 0.433 52 S N 0.778 116.473 115.700 -0.009 0.000 2.911 52 S HA 0.125 nan 4.470 nan 0.000 0.261 52 S C -1.029 173.731 174.600 0.268 0.000 1.021 52 S CA 0.286 58.634 58.200 0.246 0.000 1.222 52 S CB 1.953 65.288 63.200 0.225 0.000 1.171 52 S HN -0.180 8.009 8.310 -0.032 0.102 0.669 53 R N 2.742 123.237 120.500 -0.008 0.000 2.234 53 R HA -0.026 nan 4.340 nan 0.000 0.324 53 R C -1.700 174.556 176.300 -0.074 0.000 1.054 53 R CA 0.314 56.447 56.100 0.054 0.000 0.912 53 R CB 0.829 31.131 30.300 0.004 0.000 1.030 53 R HN -0.261 7.854 8.270 -0.110 0.089 0.455 54 Y N 2.025 122.415 120.300 0.151 0.000 2.536 54 Y HA 0.197 nan 4.550 nan 0.000 0.347 54 Y C -0.779 175.148 175.900 0.045 0.000 1.000 54 Y CA -1.608 56.544 58.100 0.087 0.000 1.051 54 Y CB 3.631 42.112 38.460 0.035 0.000 1.259 54 Y HN 0.264 8.824 8.280 0.467 0.000 0.468 55 V N 1.838 121.844 119.914 0.153 0.000 2.614 55 V HA 0.292 nan 4.120 nan 0.000 0.291 55 V C -1.051 175.085 176.094 0.070 0.000 1.049 55 V CA 1.004 63.355 62.300 0.085 0.000 1.038 55 V CB -0.610 31.244 31.823 0.052 0.000 0.980 55 V HN 0.737 9.022 8.190 0.158 0.000 0.481 56 L N 3.074 124.340 121.223 0.071 0.000 2.354 56 L HA 0.950 nan 4.340 nan 0.000 0.269 56 L C -1.692 175.220 176.870 0.071 0.000 1.005 56 L CA -1.556 53.337 54.840 0.089 0.000 0.819 56 L CB 2.901 45.032 42.059 0.120 0.000 1.311 56 L HN -0.093 8.173 8.230 0.060 0.000 0.423 57 T N 1.767 116.385 114.554 0.107 0.000 2.909 57 T HA 0.749 nan 4.350 nan 0.000 0.299 57 T C -1.628 173.169 174.700 0.162 0.000 1.073 57 T CA -1.308 60.848 62.100 0.094 0.000 0.999 57 T CB 3.072 71.980 68.868 0.067 0.000 1.098 57 T HN -0.074 8.254 8.240 0.148 0.000 0.477 58 G N 2.842 111.733 108.800 0.151 0.000 2.554 58 G HA2 0.717 nan 3.960 nan 0.000 0.306 58 G HA3 0.717 nan 3.960 nan 0.000 0.306 58 G C -3.013 171.993 174.900 0.177 0.000 1.320 58 G CA 0.615 45.841 45.100 0.210 0.000 0.800 58 G HN 0.158 8.513 8.290 0.109 0.000 0.481 59 R N -3.028 117.596 120.500 0.207 0.000 2.707 59 R HA 0.995 nan 4.340 nan 0.000 0.272 59 R C -2.049 174.413 176.300 0.270 0.000 1.011 59 R CA -1.724 54.492 56.100 0.194 0.000 0.893 59 R CB 4.760 35.120 30.300 0.099 0.000 1.233 59 R HN -0.012 8.402 8.270 0.240 0.000 0.464 60 Y N -2.039 118.292 120.300 0.051 0.000 2.644 60 Y HA 0.589 nan 4.550 nan 0.000 0.338 60 Y C -2.028 173.897 175.900 0.042 0.000 1.119 60 Y CA -2.567 55.564 58.100 0.052 0.000 1.060 60 Y CB 2.013 40.489 38.460 0.027 0.000 1.294 60 Y HN 0.142 8.467 8.280 0.074 0.000 0.472 61 D N 1.335 121.738 120.400 0.005 0.000 2.352 61 D HA 0.018 nan 4.640 nan 0.000 0.245 61 D C 0.162 176.338 176.300 -0.206 0.000 1.224 61 D CA -0.539 53.402 54.000 -0.099 0.000 0.879 61 D CB 0.010 40.835 40.800 0.041 0.000 1.057 61 D HN -0.309 8.182 8.370 0.202 0.000 0.491 62 S N 5.539 120.957 115.700 -0.469 0.000 2.522 62 S HA -0.161 nan 4.470 nan 0.000 0.227 62 S C 0.308 174.877 174.600 -0.052 0.000 0.986 62 S CA 1.138 59.138 58.200 -0.334 0.000 0.929 62 S CB 0.446 63.407 63.200 -0.398 0.000 0.769 62 S HN 0.243 8.265 8.310 -0.479 0.000 0.529 63 A N 2.651 125.449 122.820 -0.036 0.000 3.064 63 A HA 0.499 nan 4.320 nan 0.000 0.339 63 A C -2.994 174.610 177.584 0.034 0.000 1.078 63 A CA -2.189 49.854 52.037 0.010 0.000 0.869 63 A CB 0.242 19.239 19.000 -0.005 0.000 1.067 63 A HN -0.746 7.481 8.150 -0.073 -0.121 0.480 64 P HA -0.038 nan 4.420 nan 0.000 0.272 64 P C -1.230 176.107 177.300 0.063 0.000 1.230 64 P CA -0.262 62.887 63.100 0.083 0.000 0.788 64 P CB 0.850 32.627 31.700 0.129 0.000 0.949 65 A N 2.715 125.569 122.820 0.056 0.000 2.425 65 A HA 0.053 nan 4.320 nan 0.000 0.242 65 A C 0.516 178.128 177.584 0.047 0.000 1.077 65 A CA 0.277 52.341 52.037 0.044 0.000 0.781 65 A CB 0.694 19.718 19.000 0.038 0.000 1.020 65 A HN 0.326 8.514 8.150 0.063 0.000 0.494 66 T N 1.712 116.289 114.554 0.039 0.000 4.128 66 T HA -0.029 nan 4.350 nan 0.000 0.196 66 T C -0.217 174.504 174.700 0.034 0.000 0.785 66 T CA 0.586 62.709 62.100 0.038 0.000 2.485 66 T CB -0.099 68.787 68.868 0.031 0.000 1.654 66 T HN 0.198 8.458 8.240 0.033 0.000 0.306 67 D N 0.175 120.591 120.400 0.027 0.000 3.565 67 D HA -0.220 nan 4.640 nan 0.000 0.257 67 D C -0.192 176.122 176.300 0.022 0.000 1.938 67 D CA 1.108 55.122 54.000 0.023 0.000 1.130 67 D CB -0.661 40.152 40.800 0.023 0.000 0.859 67 D HN 0.203 8.588 8.370 0.025 0.000 1.039 68 G N -1.144 107.667 108.800 0.018 0.000 4.098 68 G HA2 0.059 nan 3.960 nan 0.000 0.300 68 G HA3 0.059 nan 3.960 nan 0.000 0.300 68 G C -1.075 173.834 174.900 0.014 0.000 1.187 68 G CA -0.489 44.619 45.100 0.013 0.000 0.964 68 G HN 0.047 8.348 8.290 0.017 0.000 0.559 69 S N 2.566 118.281 115.700 0.025 0.000 2.580 69 S HA 0.002 nan 4.470 nan 0.000 0.274 69 S C 0.300 174.924 174.600 0.039 0.000 1.329 69 S CA 0.729 58.949 58.200 0.032 0.000 1.036 69 S CB 1.108 64.332 63.200 0.039 0.000 0.919 69 S HN -0.845 7.403 8.310 0.029 0.080 0.515 70 G N 1.054 109.880 108.800 0.044 0.000 2.588 70 G HA2 0.155 nan 3.960 nan 0.000 0.281 70 G HA3 0.155 nan 3.960 nan 0.000 0.281 70 G C -1.173 173.800 174.900 0.120 0.000 1.236 70 G CA -0.537 44.599 45.100 0.061 0.000 0.969 70 G HN 0.019 8.333 8.290 0.040 0.000 0.504 71 T N 3.133 117.805 114.554 0.198 0.000 2.756 71 T HA 0.210 nan 4.350 nan 0.000 0.290 71 T C -0.646 174.188 174.700 0.223 0.000 0.985 71 T CA -0.188 62.055 62.100 0.239 0.000 0.955 71 T CB 0.854 69.936 68.868 0.356 0.000 0.930 71 T HN 0.184 8.452 8.240 0.225 0.107 0.451 72 A N 7.434 130.358 122.820 0.173 0.000 2.440 72 A HA 0.704 nan 4.320 nan 0.000 0.251 72 A C -1.994 175.706 177.584 0.192 0.000 1.089 72 A CA 0.245 52.376 52.037 0.157 0.000 0.779 72 A CB 0.405 19.471 19.000 0.110 0.000 1.022 72 A HN 0.564 8.804 8.150 0.150 0.000 0.492 73 L N -2.651 118.694 121.223 0.203 0.000 2.600 73 L HA 0.964 nan 4.340 nan 0.000 0.257 73 L C -1.511 175.504 176.870 0.241 0.000 1.048 73 L CA -0.899 54.089 54.840 0.248 0.000 0.869 73 L CB 2.795 45.020 42.059 0.277 0.000 1.482 73 L HN 0.285 8.626 8.230 0.185 0.000 0.408 74 G N -3.313 105.657 108.800 0.283 0.000 2.673 74 G HA2 0.784 nan 3.960 nan 0.000 0.292 74 G HA3 0.784 nan 3.960 nan 0.000 0.292 74 G C -3.154 171.966 174.900 0.366 0.000 1.450 74 G CA 0.582 45.815 45.100 0.221 0.000 0.837 74 G HN -0.093 8.380 8.290 0.306 0.000 0.505 75 W N -2.565 118.787 121.300 0.087 0.000 3.066 75 W HA 0.742 nan 4.660 nan 0.000 0.330 75 W C -2.623 173.967 176.519 0.117 0.000 1.253 75 W CA -1.478 55.903 57.345 0.060 0.000 1.187 75 W CB 1.421 30.869 29.460 -0.020 0.000 1.434 75 W HN 0.097 8.199 8.180 -0.130 0.000 0.572 76 T N 1.022 115.721 114.554 0.243 0.000 2.863 76 T HA 0.716 nan 4.350 nan 0.000 0.285 76 T C -1.788 172.983 174.700 0.119 0.000 1.009 76 T CA -0.511 61.658 62.100 0.115 0.000 0.989 76 T CB 2.231 71.128 68.868 0.048 0.000 1.004 76 T HN 0.334 8.753 8.240 0.300 0.000 0.455 77 V N 3.288 123.177 119.914 -0.042 0.000 2.588 77 V HA 0.672 nan 4.120 nan 0.000 0.304 77 V C -1.976 173.787 176.094 -0.550 0.000 1.042 77 V CA -1.124 60.977 62.300 -0.331 0.000 0.877 77 V CB 2.952 34.353 31.823 -0.704 0.000 0.996 77 V HN 0.351 8.512 8.190 -0.049 0.000 0.425 78 A N 4.803 127.380 122.820 -0.405 0.000 2.276 78 A HA 0.595 nan 4.320 nan 0.000 0.316 78 A C -0.099 177.273 177.584 -0.353 0.000 1.229 78 A CA -1.991 49.864 52.037 -0.303 0.000 0.851 78 A CB 1.550 20.500 19.000 -0.082 0.000 1.165 78 A HN 0.507 8.493 8.150 -0.275 0.000 0.513 79 W N 5.566 126.825 121.300 -0.067 0.000 1.395 79 W HA -0.098 nan 4.660 nan 0.000 0.451 79 W C -1.490 175.085 176.519 0.093 0.000 0.619 79 W CA -1.139 56.098 57.345 -0.179 0.000 2.212 79 W CB -0.759 28.530 29.460 -0.284 0.000 1.537 79 W HN 0.876 9.003 8.180 -0.087 0.000 0.275 80 K N 1.267 121.880 120.400 0.354 0.000 2.541 80 K HA 0.465 nan 4.320 nan 0.000 0.250 80 K C -1.867 174.914 176.600 0.303 0.000 0.950 80 K CA -0.860 55.608 56.287 0.301 0.000 0.805 80 K CB 2.377 34.962 32.500 0.141 0.000 1.166 80 K HN -0.203 8.139 8.250 0.287 0.080 0.430 81 N N 5.191 124.000 118.700 0.182 0.000 3.294 81 N HA 0.237 nan 4.740 nan 0.000 0.355 81 N C -0.417 175.070 175.510 -0.039 0.000 1.497 81 N CA -1.476 51.571 53.050 -0.005 0.000 0.707 81 N CB 0.741 39.080 38.487 -0.246 0.000 1.732 81 N HN 0.619 9.133 8.380 0.224 0.000 0.640 82 N N -1.337 117.282 118.700 -0.136 0.000 2.521 82 N HA -0.024 nan 4.740 nan 0.000 0.188 82 N C -0.066 175.093 175.510 -0.585 0.000 1.146 82 N CA 2.226 55.048 53.050 -0.379 0.000 0.893 82 N CB 0.272 38.432 38.487 -0.545 0.000 0.975 82 N HN 0.220 8.553 8.380 -0.078 0.000 0.451 83 Y N -2.943 117.335 120.300 -0.037 0.000 2.526 83 Y HA 0.103 nan 4.550 nan 0.000 0.265 83 Y C -0.424 175.483 175.900 0.011 0.000 1.092 83 Y CA 0.965 59.055 58.100 -0.017 0.000 1.277 83 Y CB 2.015 40.457 38.460 -0.030 0.000 1.228 83 Y HN -0.375 8.206 8.280 0.088 -0.248 0.507 84 R N -2.659 117.944 120.500 0.172 0.000 2.740 84 R HA 0.292 nan 4.340 nan 0.000 0.273 84 R C -2.400 173.989 176.300 0.149 0.000 0.998 84 R CA -1.706 54.490 56.100 0.160 0.000 0.900 84 R CB 3.287 33.726 30.300 0.231 0.000 1.223 84 R HN -0.208 8.414 8.270 0.157 -0.259 0.466 85 N N 1.067 119.798 118.700 0.052 0.000 2.581 85 N HA 0.271 nan 4.740 nan 0.000 0.279 85 N C -0.395 174.987 175.510 -0.213 0.000 1.124 85 N CA 0.304 53.322 53.050 -0.054 0.000 0.833 85 N CB 0.731 39.114 38.487 -0.173 0.000 1.338 85 N HN 0.180 8.572 8.380 0.020 0.000 0.533 86 A N 5.312 128.107 122.820 -0.043 0.000 2.235 86 A HA -0.020 nan 4.320 nan 0.000 0.208 86 A C 0.216 177.784 177.584 -0.027 0.000 1.172 86 A CA 0.623 52.628 52.037 -0.053 0.000 0.786 86 A CB 0.330 19.328 19.000 -0.003 0.000 0.804 86 A HN 0.862 9.084 8.150 0.119 0.000 0.479 87 H N -2.183 116.952 119.070 0.108 0.000 2.677 87 H HA -0.422 nan 4.556 nan 0.000 0.321 87 H C -1.855 173.518 175.328 0.075 0.000 1.171 87 H CA 0.566 56.660 56.048 0.076 0.000 1.139 87 H CB -2.937 26.851 29.762 0.044 0.000 1.515 87 H HN -0.254 8.122 8.280 -0.172 -0.198 0.423 88 S N -5.363 110.458 115.700 0.202 0.000 2.567 88 S HA 0.670 nan 4.470 nan 0.000 0.270 88 S C -2.805 171.950 174.600 0.258 0.000 1.152 88 S CA -0.384 57.935 58.200 0.199 0.000 0.835 88 S CB 4.138 67.433 63.200 0.159 0.000 1.115 88 S HN -0.261 8.173 8.310 0.207 0.000 0.459 89 A N -0.804 122.110 122.820 0.156 0.000 2.374 89 A HA 0.729 nan 4.320 nan 0.000 0.305 89 A C -2.199 175.398 177.584 0.022 0.000 1.053 89 A CA -0.781 51.268 52.037 0.020 0.000 0.726 89 A CB 3.181 22.166 19.000 -0.025 0.000 1.229 89 A HN 0.286 8.507 8.150 0.118 0.000 0.431 90 T N 4.940 119.466 114.554 -0.047 0.000 2.824 90 T HA 0.691 nan 4.350 nan 0.000 0.280 90 T C -0.889 173.633 174.700 -0.297 0.000 0.995 90 T CA -0.924 61.038 62.100 -0.230 0.000 1.009 90 T CB 1.369 69.949 68.868 -0.479 0.000 0.955 90 T HN 0.204 8.336 8.240 -0.179 0.000 0.452 91 T N 1.514 115.885 114.554 -0.304 0.000 2.823 91 T HA 0.744 nan 4.350 nan 0.000 0.279 91 T C -1.165 173.342 174.700 -0.323 0.000 0.998 91 T CA -2.580 59.395 62.100 -0.209 0.000 0.994 91 T CB 1.554 70.358 68.868 -0.107 0.000 0.960 91 T HN 0.209 8.286 8.240 -0.273 0.000 0.448 92 W N 3.208 124.138 121.300 -0.617 0.000 2.573 92 W HA 0.593 nan 4.660 nan 0.000 0.326 92 W C -1.579 174.641 176.519 -0.497 0.000 1.049 92 W CA -1.467 55.496 57.345 -0.637 0.000 1.220 92 W CB 2.658 31.318 29.460 -1.334 0.000 1.373 92 W HN 0.471 8.490 8.180 -0.268 0.000 0.507 93 S N 2.048 117.726 115.700 -0.037 0.000 2.561 93 S HA 0.782 nan 4.470 nan 0.000 0.303 93 S C -1.311 173.328 174.600 0.065 0.000 1.110 93 S CA -1.291 56.912 58.200 0.005 0.000 1.034 93 S CB 1.358 64.558 63.200 0.000 0.000 1.010 93 S HN 0.590 8.905 8.310 0.008 0.000 0.482 94 G N 3.725 112.591 108.800 0.109 0.000 2.500 94 G HA2 0.590 nan 3.960 nan 0.000 0.299 94 G HA3 0.590 nan 3.960 nan 0.000 0.299 94 G C -3.529 171.467 174.900 0.159 0.000 1.242 94 G CA 0.875 46.059 45.100 0.139 0.000 0.859 94 G HN 0.386 8.749 8.290 0.121 0.000 0.481 95 Q N -2.997 116.904 119.800 0.168 0.000 2.379 95 Q HA 0.712 nan 4.340 nan 0.000 0.278 95 Q C -2.390 173.730 176.000 0.200 0.000 1.068 95 Q CA -2.212 53.696 55.803 0.175 0.000 0.816 95 Q CB 4.428 33.242 28.738 0.126 0.000 1.387 95 Q HN 0.129 8.501 8.270 0.170 0.000 0.413 96 Y N 3.224 123.581 120.300 0.096 0.000 2.327 96 Y HA 0.383 nan 4.550 nan 0.000 0.336 96 Y C -2.422 173.544 175.900 0.111 0.000 1.035 96 Y CA -0.858 57.295 58.100 0.088 0.000 1.165 96 Y CB 1.149 39.647 38.460 0.063 0.000 1.181 96 Y HN 0.461 8.821 8.280 0.310 0.106 0.494 97 V N 9.591 129.268 119.914 -0.395 0.000 2.349 97 V HA 0.376 nan 4.120 nan 0.000 0.284 97 V C -1.245 174.485 176.094 -0.607 0.000 1.014 97 V CA -1.048 61.038 62.300 -0.357 0.000 0.826 97 V CB 1.208 32.965 31.823 -0.111 0.000 1.009 97 V HN 0.523 8.557 8.190 -0.259 0.000 0.431 98 G N 4.099 112.446 108.800 -0.754 0.000 2.477 98 G HA2 0.329 nan 3.960 nan 0.000 0.304 98 G HA3 0.329 nan 3.960 nan 0.000 0.304 98 G C -1.247 173.560 174.900 -0.156 0.000 1.175 98 G CA -0.339 44.458 45.100 -0.506 0.000 0.907 98 G HN 0.216 8.173 8.290 -0.555 0.000 0.509 99 G N -0.755 108.014 108.800 -0.051 0.000 2.452 99 G HA2 -0.167 nan 3.960 nan 0.000 0.224 99 G HA3 -0.167 nan 3.960 nan 0.000 0.224 99 G C -0.848 174.053 174.900 0.002 0.000 1.208 99 G CA 0.272 45.362 45.100 -0.016 0.000 0.946 99 G HN -0.323 7.959 8.290 -0.014 0.000 0.481 100 A N -0.410 122.411 122.820 0.002 0.000 1.841 100 A HA 0.005 nan 4.320 nan 0.000 0.214 100 A C 0.544 178.128 177.584 -0.000 0.000 1.195 100 A CA 1.436 53.474 52.037 0.002 0.000 0.611 100 A CB 0.313 19.316 19.000 0.004 0.000 0.835 100 A HN 0.026 8.176 8.150 0.001 0.000 0.443 101 E N 0.313 120.517 120.200 0.008 0.000 1.963 101 E HA 0.013 nan 4.350 nan 0.000 0.274 101 E C -1.727 174.890 176.600 0.029 0.000 1.061 101 E CA -1.097 55.313 56.400 0.017 0.000 0.847 101 E CB -0.458 29.261 29.700 0.032 0.000 1.083 101 E HN 0.145 8.511 8.360 0.009 0.000 0.402 102 A N 5.243 128.082 122.820 0.032 0.000 2.440 102 A HA 0.054 nan 4.320 nan 0.000 0.251 102 A C -1.047 176.700 177.584 0.271 0.000 1.089 102 A CA 0.206 52.309 52.037 0.111 0.000 0.779 102 A CB 0.999 20.103 19.000 0.173 0.000 1.022 102 A HN 0.169 8.313 8.150 -0.010 0.000 0.492 103 R N -0.288 120.401 120.500 0.315 0.000 2.673 103 R HA 0.724 nan 4.340 nan 0.000 0.281 103 R C -2.064 174.456 176.300 0.367 0.000 0.991 103 R CA -1.955 54.381 56.100 0.393 0.000 0.896 103 R CB 4.343 34.767 30.300 0.207 0.000 1.201 103 R HN 0.459 8.807 8.270 0.130 0.000 0.457 104 I N 2.434 123.214 120.570 0.351 0.000 2.382 104 I HA 0.338 nan 4.170 nan 0.000 0.286 104 I C -1.659 174.660 176.117 0.337 0.000 1.002 104 I CA -0.993 60.452 61.300 0.242 0.000 1.135 104 I CB 1.813 39.815 38.000 0.004 0.000 1.288 104 I HN 0.375 8.866 8.210 0.468 0.000 0.448 105 N N 9.024 127.877 118.700 0.255 0.000 2.408 105 N HA 0.674 nan 4.740 nan 0.000 0.280 105 N C -1.399 174.257 175.510 0.243 0.000 1.002 105 N CA -0.935 52.252 53.050 0.228 0.000 0.907 105 N CB 2.379 40.954 38.487 0.147 0.000 1.161 105 N HN 0.270 8.779 8.380 0.215 0.000 0.488 106 T N -0.510 114.217 114.554 0.287 0.000 2.887 106 T HA 0.744 nan 4.350 nan 0.000 0.292 106 T C -1.216 173.617 174.700 0.222 0.000 1.087 106 T CA -1.900 60.371 62.100 0.285 0.000 1.009 106 T CB 3.231 72.376 68.868 0.463 0.000 1.203 106 T HN 0.588 9.008 8.240 0.300 0.000 0.518 107 Q N 0.183 120.061 119.800 0.130 0.000 2.394 107 Q HA 0.813 nan 4.340 nan 0.000 0.273 107 Q C -1.671 174.312 176.000 -0.029 0.000 1.089 107 Q CA -1.202 54.597 55.803 -0.006 0.000 0.812 107 Q CB 4.791 33.490 28.738 -0.065 0.000 1.353 107 Q HN 0.157 8.495 8.270 0.112 0.000 0.438 108 W N -1.496 119.671 121.300 -0.223 0.000 2.950 108 W HA 0.868 nan 4.660 nan 0.000 0.340 108 W C -2.556 173.751 176.519 -0.352 0.000 1.139 108 W CA -2.398 54.669 57.345 -0.464 0.000 1.188 108 W CB 3.116 32.007 29.460 -0.949 0.000 1.426 108 W HN 0.749 8.566 8.180 -0.606 0.000 0.531 109 L N 0.431 121.669 121.223 0.024 0.000 2.333 109 L HA 0.586 nan 4.340 nan 0.000 0.280 109 L C -1.833 175.079 176.870 0.069 0.000 1.004 109 L CA -1.249 53.620 54.840 0.049 0.000 0.820 109 L CB 1.930 43.964 42.059 -0.040 0.000 1.247 109 L HN 0.288 8.461 8.230 -0.096 0.000 0.416 110 L N 5.650 126.957 121.223 0.139 0.000 2.283 110 L HA 0.593 nan 4.340 nan 0.000 0.281 110 L C -1.464 175.412 176.870 0.009 0.000 1.033 110 L CA -1.541 53.307 54.840 0.013 0.000 0.848 110 L CB 1.117 43.152 42.059 -0.039 0.000 1.226 110 L HN 0.426 8.783 8.230 0.213 0.000 0.429 111 T N 10.440 124.996 114.554 0.002 0.000 2.845 111 T HA 0.366 nan 4.350 nan 0.000 0.288 111 T C -0.821 173.887 174.700 0.013 0.000 0.980 111 T CA -0.169 61.930 62.100 -0.002 0.000 1.071 111 T CB 1.102 69.967 68.868 -0.005 0.000 0.941 111 T HN 0.637 8.877 8.240 -0.000 0.000 0.487 112 S N 5.190 120.889 115.700 -0.002 0.000 2.608 112 S HA 0.553 nan 4.470 nan 0.000 0.291 112 S C -0.247 174.359 174.600 0.010 0.000 1.146 112 S CA -0.537 57.671 58.200 0.013 0.000 1.043 112 S CB 1.700 64.892 63.200 -0.013 0.000 1.037 112 S HN -0.170 8.125 8.310 -0.024 0.000 0.520 113 G N 1.278 110.096 108.800 0.031 0.000 2.364 113 G HA2 0.016 nan 3.960 nan 0.000 0.267 113 G HA3 0.016 nan 3.960 nan 0.000 0.267 113 G C -1.315 173.571 174.900 -0.023 0.000 1.233 113 G CA 0.423 45.524 45.100 0.002 0.000 0.885 113 G HN -0.114 8.217 8.290 0.068 0.000 0.490 114 T N -0.525 114.010 114.554 -0.031 0.000 2.864 114 T HA 0.329 nan 4.350 nan 0.000 0.289 114 T C -0.186 174.497 174.700 -0.029 0.000 1.082 114 T CA -0.942 61.135 62.100 -0.039 0.000 1.009 114 T CB 1.296 70.130 68.868 -0.058 0.000 1.234 114 T HN 0.110 8.334 8.240 -0.026 0.000 0.526 115 T N -2.003 112.537 114.554 -0.024 0.000 2.766 115 T HA 0.108 nan 4.350 nan 0.000 0.295 115 T C 1.516 176.219 174.700 0.004 0.000 1.024 115 T CA -0.740 61.354 62.100 -0.010 0.000 1.018 115 T CB 1.378 70.244 68.868 -0.004 0.000 1.002 115 T HN 0.127 8.350 8.240 -0.028 0.000 0.532 116 E N 0.827 121.035 120.200 0.015 0.000 2.085 116 E HA -0.318 nan 4.350 nan 0.000 0.194 116 E C 2.317 178.951 176.600 0.056 0.000 0.994 116 E CA 2.637 59.054 56.400 0.029 0.000 0.801 116 E CB -0.336 29.379 29.700 0.026 0.000 0.743 116 E HN 0.485 8.851 8.360 0.011 0.000 0.453 117 A N -1.363 121.491 122.820 0.057 0.000 1.978 117 A HA -0.182 nan 4.320 nan 0.000 0.220 117 A C 0.868 178.533 177.584 0.136 0.000 1.170 117 A CA 2.397 54.490 52.037 0.093 0.000 0.636 117 A CB -0.599 18.443 19.000 0.069 0.000 0.810 117 A HN 0.234 8.408 8.150 0.040 0.000 0.448 118 N N -3.560 115.174 118.700 0.055 0.000 2.251 118 N HA 0.163 nan 4.740 nan 0.000 0.217 118 N C 0.536 175.967 175.510 -0.131 0.000 1.124 118 N CA -0.783 52.246 53.050 -0.035 0.000 0.843 118 N CB 0.261 38.703 38.487 -0.075 0.000 1.024 118 N HN -0.644 7.649 8.380 0.028 0.104 0.501 119 A N 1.496 124.309 122.820 -0.011 0.000 1.972 119 A HA -0.167 nan 4.320 nan 0.000 0.219 119 A C 1.328 178.890 177.584 -0.037 0.000 1.169 119 A CA 3.398 55.424 52.037 -0.018 0.000 0.635 119 A CB -0.742 18.283 19.000 0.042 0.000 0.810 119 A HN -0.432 7.677 8.150 0.057 0.075 0.446 120 W N -4.295 117.001 121.300 -0.006 0.000 2.421 120 W HA -0.189 nan 4.660 nan 0.000 0.270 120 W C 0.329 176.843 176.519 -0.009 0.000 1.233 120 W CA 1.134 58.474 57.345 -0.008 0.000 1.226 120 W CB -0.681 28.774 29.460 -0.008 0.000 1.121 120 W HN -0.133 8.175 8.180 0.241 0.017 0.579 121 K N -0.681 119.162 120.400 -0.928 0.000 2.832 121 K HA 0.246 nan 4.320 nan 0.000 0.211 121 K C 0.751 177.120 176.600 -0.386 0.000 1.112 121 K CA -0.546 55.275 56.287 -0.777 0.000 1.108 121 K CB -0.340 31.436 32.500 -1.206 0.000 0.899 121 K HN -0.691 6.931 8.250 -0.996 0.030 0.464 122 S N 0.083 115.641 115.700 -0.237 0.000 2.446 122 S HA -0.088 nan 4.470 nan 0.000 0.225 122 S C -0.421 174.123 174.600 -0.093 0.000 1.016 122 S CA 2.252 60.368 58.200 -0.140 0.000 0.943 122 S CB 0.945 64.091 63.200 -0.090 0.000 0.786 122 S HN -0.245 7.880 8.310 -0.206 0.061 0.508 123 T N 3.203 117.708 114.554 -0.082 0.000 2.797 123 T HA 0.400 nan 4.350 nan 0.000 0.279 123 T C -1.104 173.570 174.700 -0.044 0.000 0.991 123 T CA -0.586 61.485 62.100 -0.047 0.000 0.979 123 T CB 1.524 70.371 68.868 -0.035 0.000 0.943 123 T HN -0.499 7.685 8.240 -0.094 0.000 0.444 124 L N 4.845 126.068 121.223 -0.000 0.000 2.344 124 L HA 0.543 nan 4.340 nan 0.000 0.272 124 L C -1.315 175.531 176.870 -0.040 0.000 1.035 124 L CA -0.738 54.112 54.840 0.017 0.000 0.807 124 L CB 2.245 44.387 42.059 0.139 0.000 1.237 124 L HN 0.235 8.479 8.230 0.024 0.000 0.442 125 V N 0.673 120.424 119.914 -0.273 0.000 2.962 125 V HA 0.732 nan 4.120 nan 0.000 0.313 125 V C -1.769 173.681 176.094 -1.073 0.000 1.099 125 V CA -1.997 59.965 62.300 -0.563 0.000 0.971 125 V CB 3.419 35.053 31.823 -0.315 0.000 1.028 125 V HN -0.010 8.035 8.190 -0.241 0.000 0.430 126 G N 3.611 111.449 108.800 -1.602 0.000 2.427 126 G HA2 0.234 nan 3.960 nan 0.000 0.306 126 G HA3 0.234 nan 3.960 nan 0.000 0.306 126 G C -3.668 170.447 174.900 -1.308 0.000 1.280 126 G CA 0.697 44.839 45.100 -1.596 0.000 0.837 126 G HN -0.084 7.346 8.290 -1.435 0.000 0.482 127 H N -4.571 114.108 119.070 -0.652 0.000 3.046 127 H HA 0.596 nan 4.556 nan 0.000 0.363 127 H C -1.993 173.434 175.328 0.165 0.000 1.203 127 H CA -1.559 54.371 56.048 -0.197 0.000 1.169 127 H CB 3.485 33.163 29.762 -0.141 0.000 1.851 127 H HN 0.000 7.734 8.280 -0.910 0.000 0.546 128 D N 0.359 120.959 120.400 0.333 0.000 2.819 128 D HA 0.396 nan 4.640 nan 0.000 0.232 128 D C -1.728 174.600 176.300 0.047 0.000 1.160 128 D CA -0.366 53.743 54.000 0.182 0.000 0.858 128 D CB 4.191 45.125 40.800 0.223 0.000 1.610 128 D HN -0.149 8.445 8.370 0.373 0.000 0.481 129 T N 3.640 118.141 114.554 -0.088 0.000 2.786 129 T HA 0.699 nan 4.350 nan 0.000 0.283 129 T C -1.430 173.196 174.700 -0.124 0.000 0.992 129 T CA -0.576 61.523 62.100 -0.002 0.000 0.954 129 T CB 1.423 70.350 68.868 0.098 0.000 0.934 129 T HN 0.529 9.062 8.240 -0.109 -0.359 0.440 130 F N 6.158 126.258 119.950 0.251 0.000 2.420 130 F HA 0.497 nan 4.527 nan 0.000 0.342 130 F C -0.542 175.455 175.800 0.329 0.000 1.113 130 F CA -1.523 56.650 58.000 0.289 0.000 1.059 130 F CB 1.971 41.133 39.000 0.270 0.000 1.128 130 F HN 0.735 9.274 8.300 0.398 0.000 0.475 131 T N 6.241 120.926 114.554 0.218 0.000 2.824 131 T HA 0.411 nan 4.350 nan 0.000 0.280 131 T C -1.546 172.814 174.700 -0.567 0.000 0.995 131 T CA -0.768 61.270 62.100 -0.103 0.000 1.009 131 T CB 1.412 70.192 68.868 -0.147 0.000 0.955 131 T HN 0.915 9.209 8.240 0.090 0.000 0.452 132 K N 6.304 126.351 120.400 -0.588 0.000 2.174 132 K HA 0.388 nan 4.320 nan 0.000 0.275 132 K C -0.982 175.261 176.600 -0.594 0.000 1.015 132 K CA 0.156 55.799 56.287 -1.073 0.000 0.933 132 K CB 0.911 32.477 32.500 -1.557 0.000 1.025 132 K HN -0.018 8.016 8.250 -0.361 0.000 0.463 133 V N 5.418 125.065 119.914 -0.445 0.000 3.539 133 V HA 0.257 nan 4.120 nan 0.000 0.262 133 V C -0.979 175.035 176.094 -0.133 0.000 1.381 133 V CA 0.107 62.342 62.300 -0.109 0.000 1.060 133 V CB 1.771 33.725 31.823 0.218 0.000 0.842 133 V HN 0.683 8.526 8.190 -0.579 0.000 0.445 134 K N -1.198 119.068 120.400 -0.223 0.000 2.568 134 K HA 0.474 nan 4.320 nan 0.000 0.273 134 K C -2.774 173.685 176.600 -0.235 0.000 0.951 134 K CA -2.243 53.940 56.287 -0.174 0.000 0.854 134 K CB 2.144 34.574 32.500 -0.117 0.000 1.424 134 K HN -0.589 7.452 8.250 -0.348 0.000 0.427 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.001 63.100 -0.164 0.000 0.800 135 P CB 0.000 31.624 31.700 -0.127 0.000 0.726