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 1slg_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 0.000 177.595 177.584 0.018 0.000 1.274 13 A CA 0.000 52.110 52.037 0.122 0.000 0.836 13 A CB 0.000 19.050 19.000 0.083 0.000 0.831 14 E N 2.887 123.111 120.200 0.040 0.000 2.114 14 E HA -0.413 nan 4.350 nan 0.000 0.199 14 E C 1.454 177.945 176.600 -0.182 0.000 1.008 14 E CA 2.856 59.178 56.400 -0.130 0.000 0.810 14 E CB -0.664 29.046 29.700 0.015 0.000 0.739 14 E HN 0.809 9.262 8.360 0.155 0.000 0.456 15 A N 0.561 123.325 122.820 -0.093 0.000 1.917 15 A HA -0.258 nan 4.320 nan 0.000 0.219 15 A C 1.903 179.421 177.584 -0.110 0.000 1.182 15 A CA 2.190 54.175 52.037 -0.086 0.000 0.633 15 A CB -1.044 17.933 19.000 -0.038 0.000 0.819 15 A HN 0.069 8.192 8.150 -0.044 0.000 0.448 16 G N -3.284 105.441 108.800 -0.125 0.000 2.418 16 G HA2 -0.280 nan 3.960 nan 0.000 0.217 16 G HA3 -0.280 nan 3.960 nan 0.000 0.217 16 G C 1.521 176.245 174.900 -0.294 0.000 1.158 16 G CA 1.640 46.664 45.100 -0.128 0.000 0.771 16 G HN -0.553 7.656 8.290 -0.109 0.015 0.545 17 I N 0.821 121.084 120.570 -0.513 0.000 2.500 17 I HA -0.240 nan 4.170 nan 0.000 0.252 17 I C -0.214 175.847 176.117 -0.094 0.000 1.142 17 I CA 1.961 63.018 61.300 -0.404 0.000 1.451 17 I CB 0.295 37.892 38.000 -0.672 0.000 1.093 17 I HN -0.763 7.143 8.210 -0.507 0.000 0.430 18 T N 2.418 116.864 114.554 -0.179 0.000 2.867 18 T HA -0.130 nan 4.350 nan 0.000 0.297 18 T C -0.855 173.782 174.700 -0.104 0.000 0.989 18 T CA 2.693 64.700 62.100 -0.156 0.000 1.159 18 T CB -0.584 68.186 68.868 -0.163 0.000 0.928 18 T HN -0.529 7.484 8.240 -0.217 0.097 0.538 19 G N 5.136 113.862 108.800 -0.123 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 -2.614 172.164 174.900 -0.205 0.000 1.297 19 G CA 0.563 45.543 45.100 -0.201 0.000 0.875 19 G HN -0.344 7.852 8.290 -0.157 0.000 0.506 20 T N 2.539 116.933 114.554 -0.267 0.000 2.795 20 T HA 0.790 nan 4.350 nan 0.000 0.282 20 T C -1.394 173.148 174.700 -0.262 0.000 0.980 20 T CA 0.623 62.620 62.100 -0.171 0.000 1.012 20 T CB 0.825 69.632 68.868 -0.103 0.000 0.936 20 T HN -0.091 7.851 8.240 -0.311 0.112 0.457 21 W N 4.470 125.690 121.300 -0.134 0.000 2.962 21 W HA 0.783 nan 4.660 nan 0.000 0.341 21 W C -1.686 174.918 176.519 0.141 0.000 1.155 21 W CA -1.401 55.892 57.345 -0.087 0.000 1.165 21 W CB 4.167 33.663 29.460 0.060 0.000 1.435 21 W HN 0.812 9.099 8.180 0.178 0.000 0.546 22 Y N -3.837 116.795 120.300 0.553 0.000 2.504 22 Y HA 0.623 nan 4.550 nan 0.000 0.344 22 Y C -2.336 173.774 175.900 0.351 0.000 1.023 22 Y CA -2.689 55.653 58.100 0.403 0.000 1.020 22 Y CB 1.783 40.361 38.460 0.197 0.000 1.282 22 Y HN 0.767 8.909 8.280 -0.231 0.000 0.454 23 N N 1.272 120.174 118.700 0.337 0.000 2.491 23 N HA 0.425 nan 4.740 nan 0.000 0.279 23 N C 1.825 177.397 175.510 0.103 0.000 1.236 23 N CA -2.135 50.866 53.050 -0.082 0.000 0.982 23 N CB 1.318 39.454 38.487 -0.585 0.000 1.194 23 N HN 0.009 8.608 8.380 0.365 0.000 0.582 24 Q N -0.937 118.887 119.800 0.040 0.000 2.291 24 Q HA -0.176 nan 4.340 nan 0.000 0.206 24 Q C 0.512 176.549 176.000 0.062 0.000 0.976 24 Q CA 2.471 58.318 55.803 0.073 0.000 0.875 24 Q CB -0.746 28.030 28.738 0.064 0.000 0.927 24 Q HN 0.284 8.532 8.270 -0.036 0.000 0.450 25 L N -3.193 118.068 121.223 0.064 0.000 2.592 25 L HA 0.189 nan 4.340 nan 0.000 0.227 25 L C 0.234 177.144 176.870 0.068 0.000 1.127 25 L CA -0.361 54.517 54.840 0.062 0.000 0.884 25 L CB -0.033 42.068 42.059 0.069 0.000 1.065 25 L HN -0.521 7.981 8.230 0.062 -0.235 0.457 26 G N -2.569 106.280 108.800 0.083 0.000 2.157 26 G HA2 -0.369 nan 3.960 nan 0.000 0.239 26 G HA3 -0.369 nan 3.960 nan 0.000 0.239 26 G C -0.005 174.956 174.900 0.102 0.000 0.982 26 G CA -0.105 45.037 45.100 0.070 0.000 0.650 26 G HN -0.213 8.035 8.290 0.100 0.102 0.527 27 S N 1.899 117.687 115.700 0.145 0.000 2.592 27 S HA 0.242 nan 4.470 nan 0.000 0.271 27 S C -0.617 174.058 174.600 0.125 0.000 1.326 27 S CA 1.386 59.663 58.200 0.128 0.000 1.024 27 S CB 1.127 64.460 63.200 0.222 0.000 0.921 27 S HN -0.576 8.015 8.310 0.160 -0.186 0.527 28 T N 4.463 119.004 114.554 -0.022 0.000 2.794 28 T HA 0.603 nan 4.350 nan 0.000 0.280 28 T C -2.026 172.562 174.700 -0.188 0.000 0.987 28 T CA -0.250 61.852 62.100 0.003 0.000 0.993 28 T CB 1.167 70.039 68.868 0.008 0.000 0.939 28 T HN 0.652 8.837 8.240 -0.092 0.000 0.449 29 F N 7.308 127.117 119.950 -0.236 0.000 2.507 29 F HA 0.821 nan 4.527 nan 0.000 0.328 29 F C -2.930 172.763 175.800 -0.179 0.000 1.136 29 F CA -2.502 55.282 58.000 -0.360 0.000 0.930 29 F CB 2.845 41.515 39.000 -0.550 0.000 1.166 29 F HN 0.479 8.895 8.300 0.193 0.000 0.436 30 I N 7.937 128.259 120.570 -0.413 0.000 2.354 30 I HA 0.703 nan 4.170 nan 0.000 0.292 30 I C -2.325 173.432 176.117 -0.599 0.000 0.989 30 I CA -1.855 59.206 61.300 -0.398 0.000 1.188 30 I CB 0.222 38.095 38.000 -0.212 0.000 1.342 30 I HN 0.680 8.717 8.210 -0.289 0.000 0.457 31 V N 7.861 127.389 119.914 -0.643 0.000 3.007 31 V HA 0.669 nan 4.120 nan 0.000 0.311 31 V C -2.243 173.624 176.094 -0.378 0.000 1.120 31 V CA -1.804 60.113 62.300 -0.638 0.000 0.980 31 V CB 4.714 35.877 31.823 -1.099 0.000 1.033 31 V HN 0.596 8.487 8.190 -0.497 0.000 0.429 32 T N 8.363 122.748 114.554 -0.281 0.000 2.812 32 T HA 0.599 nan 4.350 nan 0.000 0.282 32 T C -1.917 172.662 174.700 -0.201 0.000 0.990 32 T CA -1.230 60.747 62.100 -0.204 0.000 0.960 32 T CB 2.074 70.861 68.868 -0.136 0.000 0.948 32 T HN 0.491 8.573 8.240 -0.263 0.000 0.438 33 A N 6.866 129.547 122.820 -0.233 0.000 2.269 33 A HA 0.585 nan 4.320 nan 0.000 0.302 33 A C -0.677 176.887 177.584 -0.033 0.000 1.266 33 A CA -1.544 50.340 52.037 -0.255 0.000 0.894 33 A CB 0.817 19.460 19.000 -0.596 0.000 1.147 33 A HN 0.477 8.493 8.150 -0.223 0.000 0.537 34 G N 1.576 110.436 108.800 0.100 0.000 2.504 34 G HA2 0.130 nan 3.960 nan 0.000 0.288 34 G HA3 0.130 nan 3.960 nan 0.000 0.288 34 G C -0.297 174.701 174.900 0.163 0.000 1.182 34 G CA -1.248 43.911 45.100 0.098 0.000 0.894 34 G HN 0.386 8.763 8.290 0.146 0.000 0.521 35 A N 0.131 123.005 122.820 0.089 0.000 2.168 35 A HA -0.166 nan 4.320 nan 0.000 0.215 35 A C -0.011 177.585 177.584 0.019 0.000 1.152 35 A CA 2.321 54.402 52.037 0.073 0.000 0.716 35 A CB -0.580 18.443 19.000 0.039 0.000 0.794 35 A HN 0.482 8.666 8.150 0.056 0.000 0.465 36 D N -4.212 116.193 120.400 0.009 0.000 2.336 36 D HA -0.061 nan 4.640 nan 0.000 0.229 36 D C 0.670 176.917 176.300 -0.087 0.000 1.061 36 D CA -0.701 53.281 54.000 -0.030 0.000 0.875 36 D CB -0.702 40.093 40.800 -0.009 0.000 0.904 36 D HN -0.242 8.112 8.370 0.032 0.035 0.525 37 G N -1.756 106.949 108.800 -0.158 0.000 2.175 37 G HA2 -0.445 nan 3.960 nan 0.000 0.244 37 G HA3 -0.445 nan 3.960 nan 0.000 0.244 37 G C -1.438 173.461 174.900 -0.003 0.000 0.982 37 G CA -0.015 44.848 45.100 -0.394 0.000 0.641 37 G HN -0.311 7.866 8.290 -0.069 0.072 0.527 38 A N -0.670 122.239 122.820 0.147 0.000 2.316 38 A HA 0.679 nan 4.320 nan 0.000 0.284 38 A C -1.890 175.815 177.584 0.200 0.000 1.115 38 A CA -0.674 51.456 52.037 0.154 0.000 0.812 38 A CB 1.215 20.264 19.000 0.081 0.000 1.064 38 A HN -0.541 7.883 8.150 0.134 -0.194 0.489 39 L N 1.589 122.891 121.223 0.132 0.000 2.365 39 L HA 0.736 nan 4.340 nan 0.000 0.273 39 L C -1.070 175.801 176.870 0.001 0.000 1.000 39 L CA -1.178 53.680 54.840 0.030 0.000 0.819 39 L CB 3.064 45.149 42.059 0.043 0.000 1.284 39 L HN 0.069 8.299 8.230 0.132 0.079 0.418 40 T N -0.035 114.481 114.554 -0.064 0.000 2.900 40 T HA 0.775 nan 4.350 nan 0.000 0.303 40 T C -1.545 173.081 174.700 -0.122 0.000 1.142 40 T CA -1.955 60.111 62.100 -0.057 0.000 1.007 40 T CB 3.716 72.562 68.868 -0.036 0.000 1.156 40 T HN 0.166 8.340 8.240 -0.111 0.000 0.490 41 G N 0.196 108.938 108.800 -0.097 0.000 2.367 41 G HA2 0.351 nan 3.960 nan 0.000 0.272 41 G HA3 0.351 nan 3.960 nan 0.000 0.272 41 G C -2.728 172.140 174.900 -0.054 0.000 1.271 41 G CA 1.144 46.162 45.100 -0.136 0.000 0.893 41 G HN -0.359 7.903 8.290 -0.047 0.000 0.485 42 T N -3.090 111.434 114.554 -0.051 0.000 2.903 42 T HA 0.843 nan 4.350 nan 0.000 0.299 42 T C -2.586 172.191 174.700 0.128 0.000 1.093 42 T CA -1.989 60.145 62.100 0.058 0.000 1.002 42 T CB 3.542 72.430 68.868 0.034 0.000 1.127 42 T HN -0.051 8.110 8.240 -0.132 0.000 0.488 43 Y N 1.427 121.812 120.300 0.142 0.000 2.376 43 Y HA 0.596 nan 4.550 nan 0.000 0.340 43 Y C -2.559 173.543 175.900 0.338 0.000 0.965 43 Y CA -1.944 56.296 58.100 0.233 0.000 1.078 43 Y CB 3.463 42.063 38.460 0.233 0.000 1.193 43 Y HN 0.688 9.184 8.280 0.359 0.000 0.452 44 E N 5.837 126.082 120.200 0.075 0.000 2.266 44 E HA 0.465 nan 4.350 nan 0.000 0.268 44 E C -1.059 175.651 176.600 0.184 0.000 0.879 44 E CA -2.136 54.390 56.400 0.210 0.000 0.762 44 E CB 4.543 34.300 29.700 0.096 0.000 1.199 44 E HN 0.864 9.005 8.360 -0.365 0.000 0.422 45 S N 3.366 119.233 115.700 0.278 0.000 2.589 45 S HA 0.023 nan 4.470 nan 0.000 0.265 45 S C 0.783 175.449 174.600 0.110 0.000 1.342 45 S CA 0.661 58.976 58.200 0.191 0.000 1.005 45 S CB 0.432 63.725 63.200 0.155 0.000 0.909 45 S HN 0.452 8.980 8.310 0.362 0.000 0.555 46 A N 1.448 124.317 122.820 0.082 0.000 2.225 46 A HA -0.142 nan 4.320 nan 0.000 0.215 46 A C 0.976 178.581 177.584 0.035 0.000 1.164 46 A CA 2.148 54.215 52.037 0.050 0.000 0.710 46 A CB -0.505 18.517 19.000 0.037 0.000 0.780 46 A HN 0.641 8.844 8.150 0.087 0.000 0.473 47 V N -6.637 113.302 119.914 0.041 0.000 2.759 47 V HA -0.038 nan 4.120 nan 0.000 0.256 47 V C 0.906 177.010 176.094 0.017 0.000 1.080 47 V CA 0.484 62.799 62.300 0.025 0.000 1.101 47 V CB -0.924 30.915 31.823 0.027 0.000 0.698 47 V HN 0.039 8.200 8.190 0.057 0.063 0.477 48 G N 1.505 110.321 108.800 0.027 0.000 2.828 48 G HA2 -0.423 nan 3.960 nan 0.000 0.463 48 G HA3 -0.423 nan 3.960 nan 0.000 0.463 48 G C -1.724 173.176 174.900 -0.000 0.000 1.394 48 G CA -0.541 44.568 45.100 0.014 0.000 0.862 48 G HN -0.521 7.784 8.290 0.046 0.012 0.540 49 N N -2.742 115.950 118.700 -0.012 0.000 6.190 49 N HA -0.345 nan 4.740 nan 0.000 0.396 49 N C 0.886 176.368 175.510 -0.047 0.000 1.008 49 N CA 0.532 53.562 53.050 -0.034 0.000 2.116 49 N CB -0.418 38.042 38.487 -0.046 0.000 0.691 49 N HN -0.109 8.267 8.380 -0.008 0.000 0.575 50 A N -0.783 121.989 122.820 -0.081 0.000 1.883 50 A HA -0.372 nan 4.320 nan 0.000 0.222 50 A C 0.956 178.446 177.584 -0.157 0.000 1.339 50 A CA 3.005 54.969 52.037 -0.122 0.000 0.692 50 A CB -0.192 18.692 19.000 -0.194 0.000 0.845 50 A HN 0.428 8.531 8.150 -0.077 0.000 0.467 51 E N -4.042 116.024 120.200 -0.224 0.000 3.312 51 E HA 0.221 nan 4.350 nan 0.000 0.215 51 E C -1.364 175.205 176.600 -0.052 0.000 1.160 51 E CA -0.883 55.390 56.400 -0.212 0.000 1.267 51 E CB -0.240 29.175 29.700 -0.475 0.000 1.361 51 E HN -0.417 8.071 8.360 -0.210 -0.254 0.433 52 S N -1.354 114.350 115.700 0.007 0.000 2.780 52 S HA 0.130 nan 4.470 nan 0.000 0.248 52 S C -0.452 174.274 174.600 0.210 0.000 1.036 52 S CA 0.095 58.434 58.200 0.231 0.000 1.061 52 S CB 1.448 64.772 63.200 0.208 0.000 1.037 52 S HN -0.559 7.645 8.310 -0.019 0.095 0.584 53 R N 1.931 122.406 120.500 -0.042 0.000 2.221 53 R HA 0.017 nan 4.340 nan 0.000 0.327 53 R C -0.919 175.291 176.300 -0.149 0.000 1.033 53 R CA 0.258 56.374 56.100 0.026 0.000 0.887 53 R CB 0.877 31.180 30.300 0.005 0.000 1.057 53 R HN -0.263 7.935 8.270 -0.118 0.002 0.455 54 Y N 3.606 124.023 120.300 0.195 0.000 2.524 54 Y HA 0.089 nan 4.550 nan 0.000 0.344 54 Y C -1.030 174.914 175.900 0.074 0.000 1.012 54 Y CA -1.264 56.911 58.100 0.126 0.000 1.068 54 Y CB 3.404 41.916 38.460 0.086 0.000 1.249 54 Y HN 0.600 9.189 8.280 0.516 0.000 0.468 55 V N 1.931 121.947 119.914 0.170 0.000 2.614 55 V HA 0.227 nan 4.120 nan 0.000 0.291 55 V C -0.998 175.149 176.094 0.088 0.000 1.049 55 V CA 1.091 63.449 62.300 0.096 0.000 1.038 55 V CB -0.679 31.180 31.823 0.060 0.000 0.980 55 V HN 0.706 9.001 8.190 0.175 0.000 0.481 56 L N 4.096 125.371 121.223 0.087 0.000 2.342 56 L HA 0.940 nan 4.340 nan 0.000 0.271 56 L C -1.650 175.274 176.870 0.090 0.000 1.008 56 L CA -1.669 53.240 54.840 0.116 0.000 0.818 56 L CB 2.748 44.903 42.059 0.161 0.000 1.296 56 L HN 0.118 8.387 8.230 0.066 0.000 0.427 57 T N 2.124 116.755 114.554 0.128 0.000 2.900 57 T HA 0.738 nan 4.350 nan 0.000 0.295 57 T C -1.598 173.213 174.700 0.186 0.000 1.044 57 T CA -1.276 60.892 62.100 0.112 0.000 0.995 57 T CB 3.019 71.933 68.868 0.076 0.000 1.072 57 T HN -0.133 8.203 8.240 0.161 0.000 0.473 58 G N 2.965 111.870 108.800 0.176 0.000 2.554 58 G HA2 0.719 nan 3.960 nan 0.000 0.306 58 G HA3 0.719 nan 3.960 nan 0.000 0.306 58 G C -2.927 172.085 174.900 0.186 0.000 1.320 58 G CA 0.546 45.783 45.100 0.228 0.000 0.800 58 G HN -0.101 8.266 8.290 0.129 0.000 0.481 59 R N -2.673 117.954 120.500 0.211 0.000 2.698 59 R HA 0.999 nan 4.340 nan 0.000 0.275 59 R C -1.989 174.475 176.300 0.272 0.000 1.001 59 R CA -2.059 54.154 56.100 0.189 0.000 0.896 59 R CB 4.666 35.024 30.300 0.096 0.000 1.218 59 R HN -0.003 8.412 8.270 0.242 0.000 0.462 60 Y N -2.037 118.294 120.300 0.051 0.000 2.644 60 Y HA 0.606 nan 4.550 nan 0.000 0.338 60 Y C -1.915 174.009 175.900 0.041 0.000 1.119 60 Y CA -2.887 55.245 58.100 0.053 0.000 1.060 60 Y CB 1.998 40.478 38.460 0.032 0.000 1.294 60 Y HN 0.396 8.711 8.280 0.057 0.000 0.472 61 D N 1.359 121.762 120.400 0.004 0.000 2.344 61 D HA -0.015 nan 4.640 nan 0.000 0.253 61 D C 0.071 176.239 176.300 -0.219 0.000 1.255 61 D CA -0.243 53.694 54.000 -0.104 0.000 0.894 61 D CB -0.008 40.816 40.800 0.041 0.000 1.067 61 D HN -0.195 8.302 8.370 0.211 0.000 0.492 62 S N 5.434 120.854 115.700 -0.467 0.000 2.562 62 S HA -0.121 nan 4.470 nan 0.000 0.221 62 S C 0.227 174.789 174.600 -0.064 0.000 0.975 62 S CA 0.810 58.809 58.200 -0.335 0.000 0.918 62 S CB 0.511 63.468 63.200 -0.406 0.000 0.772 62 S HN 0.259 8.291 8.310 -0.464 0.000 0.531 63 A N 2.438 125.233 122.820 -0.043 0.000 3.159 63 A HA 0.485 nan 4.320 nan 0.000 0.330 63 A C -3.017 174.585 177.584 0.029 0.000 1.032 63 A CA -1.934 50.106 52.037 0.005 0.000 0.841 63 A CB 0.266 19.259 19.000 -0.010 0.000 1.093 63 A HN -0.620 7.670 8.150 -0.073 -0.183 0.478 64 P HA -0.034 nan 4.420 nan 0.000 0.270 64 P C -1.242 176.094 177.300 0.060 0.000 1.223 64 P CA -0.302 62.845 63.100 0.078 0.000 0.785 64 P CB 0.852 32.626 31.700 0.123 0.000 0.923 65 A N 2.099 124.952 122.820 0.055 0.000 2.445 65 A HA 0.047 nan 4.320 nan 0.000 0.242 65 A C 0.609 178.222 177.584 0.048 0.000 1.075 65 A CA 0.310 52.373 52.037 0.043 0.000 0.777 65 A CB 0.734 19.757 19.000 0.038 0.000 1.013 65 A HN 0.313 8.500 8.150 0.061 0.000 0.493 66 T N 2.010 116.588 114.554 0.040 0.000 4.128 66 T HA -0.048 nan 4.350 nan 0.000 0.196 66 T C -0.091 174.632 174.700 0.038 0.000 0.785 66 T CA 0.562 62.686 62.100 0.041 0.000 2.485 66 T CB -0.135 68.753 68.868 0.033 0.000 1.654 66 T HN 0.208 8.468 8.240 0.034 0.000 0.306 67 D N 0.384 120.802 120.400 0.030 0.000 3.395 67 D HA -0.220 nan 4.640 nan 0.000 0.238 67 D C -0.117 176.198 176.300 0.026 0.000 1.741 67 D CA 1.167 55.182 54.000 0.026 0.000 1.135 67 D CB -0.706 40.109 40.800 0.025 0.000 0.767 67 D HN 0.223 8.610 8.370 0.028 0.000 0.934 68 G N -0.951 107.862 108.800 0.022 0.000 4.222 68 G HA2 0.070 nan 3.960 nan 0.000 0.301 68 G HA3 0.070 nan 3.960 nan 0.000 0.301 68 G C -1.201 173.710 174.900 0.018 0.000 1.171 68 G CA -0.509 44.602 45.100 0.017 0.000 0.937 68 G HN 0.043 8.345 8.290 0.020 0.000 0.557 69 S N 2.400 118.116 115.700 0.028 0.000 2.580 69 S HA -0.003 nan 4.470 nan 0.000 0.274 69 S C 0.349 174.973 174.600 0.041 0.000 1.329 69 S CA 0.592 58.812 58.200 0.034 0.000 1.036 69 S CB 1.102 64.327 63.200 0.041 0.000 0.919 69 S HN -0.840 7.413 8.310 0.033 0.077 0.515 70 G N 0.892 109.718 108.800 0.043 0.000 2.580 70 G HA2 0.157 nan 3.960 nan 0.000 0.278 70 G HA3 0.157 nan 3.960 nan 0.000 0.278 70 G C -1.161 173.808 174.900 0.116 0.000 1.212 70 G CA -0.595 44.539 45.100 0.058 0.000 0.939 70 G HN 0.026 8.339 8.290 0.038 0.000 0.513 71 T N 3.529 118.197 114.554 0.191 0.000 2.743 71 T HA 0.195 nan 4.350 nan 0.000 0.292 71 T C -0.727 174.103 174.700 0.218 0.000 0.972 71 T CA -0.034 62.209 62.100 0.238 0.000 0.967 71 T CB 0.681 69.765 68.868 0.359 0.000 0.926 71 T HN 0.141 8.507 8.240 0.211 0.000 0.459 72 A N 7.601 130.522 122.820 0.169 0.000 2.425 72 A HA 0.802 nan 4.320 nan 0.000 0.249 72 A C -1.944 175.757 177.584 0.194 0.000 1.084 72 A CA 0.066 52.195 52.037 0.153 0.000 0.781 72 A CB 0.578 19.642 19.000 0.107 0.000 1.019 72 A HN 0.650 8.888 8.150 0.148 0.000 0.490 73 L N -3.394 117.947 121.223 0.197 0.000 2.720 73 L HA 1.052 nan 4.340 nan 0.000 0.261 73 L C -1.647 175.358 176.870 0.225 0.000 1.046 73 L CA -1.553 53.433 54.840 0.244 0.000 0.886 73 L CB 2.542 44.766 42.059 0.275 0.000 1.493 73 L HN 0.361 8.694 8.230 0.172 0.000 0.407 74 G N -3.245 105.716 108.800 0.268 0.000 2.720 74 G HA2 0.737 nan 3.960 nan 0.000 0.295 74 G HA3 0.737 nan 3.960 nan 0.000 0.295 74 G C -3.255 171.853 174.900 0.346 0.000 1.437 74 G CA 0.735 45.950 45.100 0.191 0.000 0.886 74 G HN -0.149 8.322 8.290 0.302 0.000 0.509 75 W N -1.833 119.520 121.300 0.087 0.000 3.074 75 W HA 0.799 nan 4.660 nan 0.000 0.332 75 W C -2.587 174.019 176.519 0.146 0.000 1.253 75 W CA -1.925 55.464 57.345 0.073 0.000 1.180 75 W CB 1.665 31.130 29.460 0.008 0.000 1.445 75 W HN 0.216 8.282 8.180 -0.191 0.000 0.573 76 T N 0.921 115.622 114.554 0.246 0.000 2.841 76 T HA 0.691 nan 4.350 nan 0.000 0.283 76 T C -1.782 172.989 174.700 0.118 0.000 1.000 76 T CA -0.388 61.781 62.100 0.115 0.000 0.977 76 T CB 2.122 71.016 68.868 0.042 0.000 0.979 76 T HN 0.517 8.943 8.240 0.311 0.000 0.446 77 V N 3.776 123.658 119.914 -0.053 0.000 2.495 77 V HA 0.686 nan 4.120 nan 0.000 0.298 77 V C -1.942 173.791 176.094 -0.603 0.000 1.031 77 V CA -1.419 60.661 62.300 -0.367 0.000 0.871 77 V CB 2.852 34.235 31.823 -0.733 0.000 0.988 77 V HN 0.723 8.868 8.190 -0.075 0.000 0.432 78 A N 4.693 127.261 122.820 -0.420 0.000 2.276 78 A HA 0.561 nan 4.320 nan 0.000 0.316 78 A C -0.041 177.334 177.584 -0.347 0.000 1.229 78 A CA -2.002 49.846 52.037 -0.315 0.000 0.851 78 A CB 1.544 20.492 19.000 -0.087 0.000 1.165 78 A HN 0.484 8.471 8.150 -0.273 0.000 0.513 79 W N 5.494 126.743 121.300 -0.086 0.000 1.303 79 W HA -0.144 nan 4.660 nan 0.000 0.478 79 W C -1.471 175.079 176.519 0.052 0.000 0.604 79 W CA -1.008 56.202 57.345 -0.225 0.000 2.319 79 W CB -0.796 28.480 29.460 -0.307 0.000 1.443 79 W HN 0.715 8.824 8.180 -0.118 0.000 0.249 80 K N 1.174 121.791 120.400 0.361 0.000 2.541 80 K HA 0.429 nan 4.320 nan 0.000 0.250 80 K C -1.868 174.928 176.600 0.326 0.000 0.950 80 K CA -0.812 55.662 56.287 0.311 0.000 0.805 80 K CB 2.234 34.824 32.500 0.150 0.000 1.166 80 K HN -0.347 8.023 8.250 0.319 0.072 0.430 81 N N 5.591 124.425 118.700 0.223 0.000 3.369 81 N HA 0.227 nan 4.740 nan 0.000 0.362 81 N C -0.468 175.019 175.510 -0.039 0.000 1.523 81 N CA -1.574 51.486 53.050 0.016 0.000 0.684 81 N CB 0.774 39.115 38.487 -0.244 0.000 1.796 81 N HN 0.714 9.252 8.380 0.264 0.000 0.641 82 N N -1.295 117.304 118.700 -0.169 0.000 2.461 82 N HA 0.014 nan 4.740 nan 0.000 0.188 82 N C -0.331 174.790 175.510 -0.647 0.000 1.134 82 N CA 2.089 54.888 53.050 -0.419 0.000 0.878 82 N CB 0.129 38.256 38.487 -0.599 0.000 0.972 82 N HN 0.205 8.514 8.380 -0.118 0.000 0.456 83 Y N -2.717 117.570 120.300 -0.022 0.000 2.512 83 Y HA 0.119 nan 4.550 nan 0.000 0.268 83 Y C -0.540 175.373 175.900 0.023 0.000 1.102 83 Y CA 0.952 59.048 58.100 -0.006 0.000 1.261 83 Y CB 2.198 40.646 38.460 -0.021 0.000 1.250 83 Y HN -0.381 8.169 8.280 0.065 -0.231 0.506 84 R N -2.833 117.781 120.500 0.190 0.000 2.739 84 R HA 0.292 nan 4.340 nan 0.000 0.271 84 R C -2.472 173.924 176.300 0.160 0.000 1.010 84 R CA -1.731 54.473 56.100 0.173 0.000 0.897 84 R CB 3.606 34.053 30.300 0.245 0.000 1.236 84 R HN -0.071 8.572 8.270 0.172 -0.270 0.466 85 N N 0.649 119.381 118.700 0.055 0.000 2.558 85 N HA 0.274 nan 4.740 nan 0.000 0.285 85 N C -0.656 174.720 175.510 -0.223 0.000 1.112 85 N CA 0.469 53.483 53.050 -0.059 0.000 0.857 85 N CB 1.001 39.381 38.487 -0.178 0.000 1.376 85 N HN 0.177 8.570 8.380 0.021 0.000 0.526 86 A N 5.450 128.226 122.820 -0.074 0.000 2.251 86 A HA 0.052 nan 4.320 nan 0.000 0.209 86 A C 0.284 177.834 177.584 -0.057 0.000 1.187 86 A CA 0.221 52.204 52.037 -0.090 0.000 0.823 86 A CB 0.391 19.365 19.000 -0.043 0.000 0.846 86 A HN 0.907 9.111 8.150 0.090 0.000 0.486 87 H N -1.455 117.674 119.070 0.099 0.000 2.604 87 H HA -0.438 nan 4.556 nan 0.000 0.321 87 H C -1.742 173.626 175.328 0.067 0.000 1.132 87 H CA 0.659 56.749 56.048 0.070 0.000 1.129 87 H CB -2.963 26.823 29.762 0.040 0.000 1.526 87 H HN 0.121 8.529 8.280 -0.225 -0.264 0.415 88 S N -5.009 110.808 115.700 0.194 0.000 2.565 88 S HA 0.772 nan 4.470 nan 0.000 0.269 88 S C -2.731 172.013 174.600 0.239 0.000 1.153 88 S CA -0.539 57.776 58.200 0.192 0.000 0.835 88 S CB 4.206 67.505 63.200 0.164 0.000 1.122 88 S HN -0.237 8.192 8.310 0.200 0.000 0.462 89 A N -1.084 121.823 122.820 0.145 0.000 2.422 89 A HA 0.726 nan 4.320 nan 0.000 0.302 89 A C -2.322 175.255 177.584 -0.012 0.000 1.041 89 A CA -0.648 51.377 52.037 -0.019 0.000 0.708 89 A CB 3.350 22.321 19.000 -0.048 0.000 1.257 89 A HN 0.421 8.641 8.150 0.116 0.000 0.414 90 T N 4.099 118.579 114.554 -0.122 0.000 2.855 90 T HA 0.748 nan 4.350 nan 0.000 0.281 90 T C -1.089 173.414 174.700 -0.328 0.000 1.007 90 T CA -1.107 60.826 62.100 -0.279 0.000 1.009 90 T CB 1.948 70.486 68.868 -0.550 0.000 0.983 90 T HN 0.316 8.367 8.240 -0.316 0.000 0.455 91 T N 0.971 115.333 114.554 -0.320 0.000 2.807 91 T HA 0.760 nan 4.350 nan 0.000 0.279 91 T C -1.264 173.255 174.700 -0.301 0.000 0.993 91 T CA -2.479 59.494 62.100 -0.212 0.000 0.970 91 T CB 1.638 70.442 68.868 -0.108 0.000 0.950 91 T HN 0.243 8.312 8.240 -0.284 0.000 0.441 92 W N 3.435 124.360 121.300 -0.625 0.000 2.520 92 W HA 0.622 nan 4.660 nan 0.000 0.323 92 W C -1.550 174.653 176.519 -0.527 0.000 1.062 92 W CA -1.572 55.379 57.345 -0.658 0.000 1.215 92 W CB 2.837 31.469 29.460 -1.379 0.000 1.340 92 W HN 0.851 8.875 8.180 -0.260 0.000 0.516 93 S N 1.676 117.345 115.700 -0.052 0.000 2.594 93 S HA 0.777 nan 4.470 nan 0.000 0.296 93 S C -1.371 173.257 174.600 0.047 0.000 1.124 93 S CA -1.215 56.979 58.200 -0.010 0.000 1.011 93 S CB 1.425 64.623 63.200 -0.004 0.000 1.016 93 S HN 0.644 8.960 8.310 0.011 0.000 0.485 94 G N 3.608 112.459 108.800 0.085 0.000 2.510 94 G HA2 0.590 nan 3.960 nan 0.000 0.277 94 G HA3 0.590 nan 3.960 nan 0.000 0.277 94 G C -3.531 171.450 174.900 0.136 0.000 1.223 94 G CA 0.940 46.110 45.100 0.117 0.000 0.887 94 G HN 0.360 8.707 8.290 0.094 0.000 0.485 95 Q N -3.101 116.786 119.800 0.145 0.000 2.340 95 Q HA 0.666 nan 4.340 nan 0.000 0.276 95 Q C -2.355 173.741 176.000 0.160 0.000 1.048 95 Q CA -2.040 53.854 55.803 0.151 0.000 0.832 95 Q CB 4.341 33.145 28.738 0.110 0.000 1.373 95 Q HN 0.261 8.619 8.270 0.148 0.000 0.409 96 Y N 3.734 124.076 120.300 0.070 0.000 2.359 96 Y HA 0.307 nan 4.550 nan 0.000 0.334 96 Y C -2.431 173.526 175.900 0.095 0.000 1.058 96 Y CA -0.367 57.767 58.100 0.057 0.000 1.244 96 Y CB 0.964 39.441 38.460 0.029 0.000 1.187 96 Y HN 0.633 8.990 8.280 0.290 0.097 0.510 97 V N 9.546 129.153 119.914 -0.512 0.000 2.407 97 V HA 0.379 nan 4.120 nan 0.000 0.291 97 V C -1.149 174.546 176.094 -0.665 0.000 1.018 97 V CA -1.113 60.933 62.300 -0.423 0.000 0.842 97 V CB 1.810 33.547 31.823 -0.144 0.000 0.996 97 V HN 0.423 8.383 8.190 -0.384 0.000 0.426 98 G N 4.220 112.641 108.800 -0.632 0.000 2.504 98 G HA2 0.497 nan 3.960 nan 0.000 0.288 98 G HA3 0.497 nan 3.960 nan 0.000 0.288 98 G C -0.741 174.101 174.900 -0.095 0.000 1.182 98 G CA -0.686 44.219 45.100 -0.326 0.000 0.894 98 G HN 0.376 8.400 8.290 -0.443 0.000 0.521 99 G N -1.478 107.314 108.800 -0.014 0.000 2.368 99 G HA2 -0.113 nan 3.960 nan 0.000 0.269 99 G HA3 -0.113 nan 3.960 nan 0.000 0.269 99 G C -1.269 173.641 174.900 0.016 0.000 1.291 99 G CA -0.141 44.961 45.100 0.003 0.000 0.903 99 G HN -0.217 8.088 8.290 0.025 0.000 0.483 100 A N -0.666 122.161 122.820 0.012 0.000 1.855 100 A HA -0.054 nan 4.320 nan 0.000 0.215 100 A C 0.514 178.102 177.584 0.008 0.000 1.191 100 A CA 1.311 53.354 52.037 0.010 0.000 0.613 100 A CB 0.210 19.216 19.000 0.010 0.000 0.829 100 A HN 0.086 8.242 8.150 0.010 0.000 0.442 101 E N -0.198 120.011 120.200 0.014 0.000 1.986 101 E HA 0.047 nan 4.350 nan 0.000 0.264 101 E C -1.596 175.025 176.600 0.034 0.000 1.023 101 E CA -1.291 55.122 56.400 0.022 0.000 0.834 101 E CB -0.324 29.397 29.700 0.035 0.000 1.111 101 E HN -0.047 8.322 8.360 0.015 0.000 0.417 102 A N 4.599 127.442 122.820 0.038 0.000 2.425 102 A HA 0.082 nan 4.320 nan 0.000 0.249 102 A C -1.008 176.736 177.584 0.267 0.000 1.084 102 A CA 0.152 52.258 52.037 0.114 0.000 0.781 102 A CB 1.097 20.230 19.000 0.220 0.000 1.019 102 A HN 0.263 8.413 8.150 -0.000 0.000 0.490 103 R N -1.314 119.375 120.500 0.315 0.000 2.698 103 R HA 0.732 nan 4.340 nan 0.000 0.275 103 R C -2.053 174.445 176.300 0.329 0.000 1.001 103 R CA -2.076 54.257 56.100 0.388 0.000 0.896 103 R CB 4.519 34.938 30.300 0.198 0.000 1.218 103 R HN 0.225 8.572 8.270 0.129 0.000 0.462 104 I N 1.952 122.702 120.570 0.300 0.000 2.362 104 I HA 0.341 nan 4.170 nan 0.000 0.289 104 I C -1.489 174.805 176.117 0.296 0.000 0.994 104 I CA -1.013 60.391 61.300 0.174 0.000 1.158 104 I CB 1.693 39.650 38.000 -0.072 0.000 1.315 104 I HN 0.570 8.939 8.210 0.442 0.107 0.451 105 N N 9.017 127.851 118.700 0.223 0.000 2.419 105 N HA 0.656 nan 4.740 nan 0.000 0.277 105 N C -1.355 174.295 175.510 0.234 0.000 1.006 105 N CA -0.944 52.236 53.050 0.218 0.000 0.923 105 N CB 2.074 40.644 38.487 0.137 0.000 1.140 105 N HN 0.391 8.876 8.380 0.176 0.000 0.488 106 T N -0.655 114.074 114.554 0.293 0.000 2.901 106 T HA 0.745 nan 4.350 nan 0.000 0.293 106 T C -1.147 173.695 174.700 0.236 0.000 1.084 106 T CA -1.894 60.378 62.100 0.286 0.000 1.008 106 T CB 3.146 72.286 68.868 0.454 0.000 1.170 106 T HN 0.605 9.036 8.240 0.319 0.000 0.509 107 Q N 0.347 120.232 119.800 0.141 0.000 2.377 107 Q HA 0.823 nan 4.340 nan 0.000 0.271 107 Q C -1.563 174.436 176.000 -0.001 0.000 1.077 107 Q CA -1.246 54.562 55.803 0.009 0.000 0.820 107 Q CB 4.547 33.252 28.738 -0.056 0.000 1.347 107 Q HN 0.335 8.676 8.270 0.118 0.000 0.444 108 W N -1.696 119.495 121.300 -0.183 0.000 2.962 108 W HA 0.884 nan 4.660 nan 0.000 0.341 108 W C -2.663 173.660 176.519 -0.327 0.000 1.155 108 W CA -2.355 54.739 57.345 -0.418 0.000 1.165 108 W CB 3.279 32.211 29.460 -0.881 0.000 1.435 108 W HN 0.789 8.627 8.180 -0.569 0.000 0.546 109 L N -0.216 121.039 121.223 0.054 0.000 2.356 109 L HA 0.674 nan 4.340 nan 0.000 0.277 109 L C -1.963 174.950 176.870 0.072 0.000 0.996 109 L CA -1.193 53.681 54.840 0.056 0.000 0.822 109 L CB 2.555 44.595 42.059 -0.032 0.000 1.256 109 L HN 0.478 8.664 8.230 -0.074 0.000 0.413 110 L N 5.090 126.398 121.223 0.142 0.000 2.295 110 L HA 0.577 nan 4.340 nan 0.000 0.281 110 L C -1.743 175.138 176.870 0.018 0.000 1.018 110 L CA -1.268 53.588 54.840 0.025 0.000 0.841 110 L CB 2.231 44.284 42.059 -0.010 0.000 1.218 110 L HN 0.640 8.884 8.230 0.197 0.105 0.424 111 T N 9.226 123.784 114.554 0.008 0.000 2.795 111 T HA 0.461 nan 4.350 nan 0.000 0.282 111 T C -1.091 173.620 174.700 0.017 0.000 0.980 111 T CA -0.510 61.592 62.100 0.003 0.000 1.012 111 T CB 1.399 70.266 68.868 -0.001 0.000 0.936 111 T HN 0.824 9.067 8.240 0.004 0.000 0.457 112 S N 5.784 121.484 115.700 0.001 0.000 2.578 112 S HA 0.498 nan 4.470 nan 0.000 0.283 112 S C -0.131 174.476 174.600 0.012 0.000 1.195 112 S CA -0.373 57.835 58.200 0.014 0.000 1.050 112 S CB 1.508 64.700 63.200 -0.012 0.000 1.012 112 S HN 0.069 8.368 8.310 -0.019 0.000 0.511 113 G N 2.084 110.905 108.800 0.035 0.000 2.343 113 G HA2 -0.058 nan 3.960 nan 0.000 0.254 113 G HA3 -0.058 nan 3.960 nan 0.000 0.254 113 G C -1.259 173.631 174.900 -0.017 0.000 1.277 113 G CA 0.614 45.719 45.100 0.008 0.000 0.909 113 G HN 0.230 8.565 8.290 0.074 0.000 0.502 114 T N -0.511 114.026 114.554 -0.028 0.000 2.888 114 T HA 0.318 nan 4.350 nan 0.000 0.288 114 T C -0.026 174.656 174.700 -0.030 0.000 1.063 114 T CA -1.421 60.656 62.100 -0.039 0.000 1.010 114 T CB 1.945 70.777 68.868 -0.060 0.000 1.214 114 T HN 0.016 8.242 8.240 -0.023 0.000 0.533 115 T N -3.120 111.418 114.554 -0.027 0.000 2.788 115 T HA 0.226 nan 4.350 nan 0.000 0.287 115 T C 1.545 176.245 174.700 0.000 0.000 1.007 115 T CA -0.780 61.312 62.100 -0.013 0.000 1.005 115 T CB 1.399 70.262 68.868 -0.008 0.000 1.012 115 T HN -0.042 8.178 8.240 -0.032 0.000 0.530 116 E N 2.295 122.502 120.200 0.012 0.000 2.070 116 E HA -0.432 nan 4.350 nan 0.000 0.197 116 E C 1.961 178.594 176.600 0.056 0.000 1.004 116 E CA 2.923 59.341 56.400 0.029 0.000 0.805 116 E CB -0.192 29.524 29.700 0.027 0.000 0.744 116 E HN 0.629 8.993 8.360 0.008 0.000 0.451 117 A N -1.929 120.925 122.820 0.057 0.000 1.978 117 A HA -0.175 nan 4.320 nan 0.000 0.220 117 A C 0.814 178.476 177.584 0.130 0.000 1.170 117 A CA 2.365 54.459 52.037 0.096 0.000 0.636 117 A CB -0.596 18.448 19.000 0.073 0.000 0.810 117 A HN 0.262 8.435 8.150 0.039 0.000 0.448 118 N N -3.720 115.003 118.700 0.037 0.000 2.235 118 N HA 0.143 nan 4.740 nan 0.000 0.209 118 N C 0.694 176.112 175.510 -0.153 0.000 1.122 118 N CA -0.503 52.499 53.050 -0.080 0.000 0.845 118 N CB 0.377 38.792 38.487 -0.121 0.000 1.004 118 N HN -0.615 7.652 8.380 0.016 0.123 0.499 119 A N 1.557 124.367 122.820 -0.016 0.000 1.972 119 A HA -0.168 nan 4.320 nan 0.000 0.219 119 A C 1.254 178.837 177.584 -0.001 0.000 1.169 119 A CA 3.410 55.442 52.037 -0.009 0.000 0.635 119 A CB -0.790 18.238 19.000 0.046 0.000 0.810 119 A HN -0.342 7.661 8.150 0.050 0.178 0.446 120 W N -4.542 116.755 121.300 -0.005 0.000 2.421 120 W HA -0.196 nan 4.660 nan 0.000 0.270 120 W C 0.294 176.808 176.519 -0.008 0.000 1.233 120 W CA 1.107 58.448 57.345 -0.007 0.000 1.226 120 W CB -0.692 28.764 29.460 -0.008 0.000 1.121 120 W HN -0.162 8.175 8.180 0.280 0.011 0.579 121 K N -0.924 119.035 120.400 -0.736 0.000 2.832 121 K HA 0.251 nan 4.320 nan 0.000 0.211 121 K C 0.690 177.084 176.600 -0.344 0.000 1.112 121 K CA -0.606 55.280 56.287 -0.669 0.000 1.108 121 K CB -0.292 31.533 32.500 -1.125 0.000 0.899 121 K HN -0.581 7.146 8.250 -0.814 0.034 0.464 122 S N 0.045 115.623 115.700 -0.204 0.000 2.496 122 S HA -0.078 nan 4.470 nan 0.000 0.224 122 S C -0.801 173.754 174.600 -0.075 0.000 0.996 122 S CA 2.121 60.248 58.200 -0.121 0.000 0.927 122 S CB 1.008 64.164 63.200 -0.075 0.000 0.774 122 S HN -0.242 7.902 8.310 -0.164 0.067 0.524 123 T N 3.435 117.952 114.554 -0.062 0.000 2.809 123 T HA 0.408 nan 4.350 nan 0.000 0.284 123 T C -1.121 173.564 174.700 -0.026 0.000 0.992 123 T CA -0.697 61.385 62.100 -0.030 0.000 0.957 123 T CB 1.738 70.594 68.868 -0.020 0.000 0.942 123 T HN -0.555 7.641 8.240 -0.073 0.000 0.439 124 L N 5.570 126.801 121.223 0.013 0.000 2.357 124 L HA 0.467 nan 4.340 nan 0.000 0.273 124 L C -1.304 175.548 176.870 -0.030 0.000 1.080 124 L CA -0.557 54.303 54.840 0.033 0.000 0.803 124 L CB 1.783 43.936 42.059 0.157 0.000 1.174 124 L HN 0.433 8.683 8.230 0.032 0.000 0.443 125 V N 1.760 121.519 119.914 -0.259 0.000 2.876 125 V HA 0.732 nan 4.120 nan 0.000 0.312 125 V C -1.734 173.748 176.094 -1.020 0.000 1.085 125 V CA -1.983 60.004 62.300 -0.522 0.000 0.945 125 V CB 3.332 34.978 31.823 -0.295 0.000 1.017 125 V HN -0.005 8.049 8.190 -0.228 0.000 0.428 126 G N 4.382 112.186 108.800 -1.660 0.000 2.561 126 G HA2 0.326 nan 3.960 nan 0.000 0.310 126 G HA3 0.326 nan 3.960 nan 0.000 0.310 126 G C -3.655 170.462 174.900 -1.306 0.000 1.292 126 G CA 0.446 44.570 45.100 -1.626 0.000 0.811 126 G HN 0.080 7.451 8.290 -1.531 0.000 0.482 127 H N -4.700 113.993 119.070 -0.629 0.000 3.046 127 H HA 0.601 nan 4.556 nan 0.000 0.363 127 H C -1.920 173.517 175.328 0.182 0.000 1.203 127 H CA -1.734 54.206 56.048 -0.179 0.000 1.169 127 H CB 3.486 33.174 29.762 -0.124 0.000 1.851 127 H HN 0.015 7.726 8.280 -0.948 0.000 0.546 128 D N 0.714 121.346 120.400 0.386 0.000 2.738 128 D HA 0.392 nan 4.640 nan 0.000 0.237 128 D C -1.671 174.705 176.300 0.127 0.000 1.123 128 D CA -0.561 53.579 54.000 0.233 0.000 0.856 128 D CB 4.251 45.194 40.800 0.239 0.000 1.552 128 D HN -0.105 8.526 8.370 0.434 0.000 0.480 129 T N 3.210 117.750 114.554 -0.024 0.000 2.792 129 T HA 0.697 nan 4.350 nan 0.000 0.280 129 T C -1.456 173.208 174.700 -0.061 0.000 0.990 129 T CA -0.603 61.534 62.100 0.062 0.000 0.960 129 T CB 1.463 70.406 68.868 0.125 0.000 0.939 129 T HN 0.368 8.889 8.240 -0.075 -0.326 0.439 130 F N 5.788 125.884 119.950 0.243 0.000 2.436 130 F HA 0.500 nan 4.527 nan 0.000 0.340 130 F C -0.509 175.501 175.800 0.349 0.000 1.113 130 F CA -1.461 56.711 58.000 0.288 0.000 1.022 130 F CB 2.374 41.519 39.000 0.242 0.000 1.128 130 F HN 0.709 9.286 8.300 0.461 0.000 0.466 131 T N 6.029 120.740 114.554 0.262 0.000 2.823 131 T HA 0.461 nan 4.350 nan 0.000 0.279 131 T C -1.702 172.659 174.700 -0.565 0.000 0.998 131 T CA -0.825 61.243 62.100 -0.054 0.000 0.994 131 T CB 1.654 70.502 68.868 -0.033 0.000 0.960 131 T HN 0.796 9.113 8.240 0.128 0.000 0.448 132 K N 5.448 125.453 120.400 -0.659 0.000 2.144 132 K HA 0.485 nan 4.320 nan 0.000 0.270 132 K C -0.942 175.286 176.600 -0.620 0.000 1.005 132 K CA -0.209 55.391 56.287 -1.144 0.000 0.932 132 K CB 1.075 32.617 32.500 -1.597 0.000 1.021 132 K HN -0.072 7.937 8.250 -0.402 0.000 0.462 133 V N 5.323 124.953 119.914 -0.474 0.000 3.480 133 V HA 0.244 nan 4.120 nan 0.000 0.263 133 V C -0.877 175.143 176.094 -0.123 0.000 1.442 133 V CA 0.163 62.394 62.300 -0.116 0.000 1.053 133 V CB 1.808 33.753 31.823 0.203 0.000 0.846 133 V HN 0.615 8.428 8.190 -0.629 0.000 0.440 134 K N -1.373 118.896 120.400 -0.218 0.000 2.587 134 K HA 0.461 nan 4.320 nan 0.000 0.276 134 K C -2.712 173.751 176.600 -0.228 0.000 0.956 134 K CA -2.038 54.147 56.287 -0.169 0.000 0.857 134 K CB 2.462 34.892 32.500 -0.117 0.000 1.431 134 K HN -0.536 7.504 8.250 -0.350 0.000 0.420 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.007 63.100 -0.156 0.000 0.800 135 P CB 0.000 31.629 31.700 -0.119 0.000 0.726