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 1str_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 0.000 177.589 177.584 0.008 0.000 1.274 13 A CA 0.000 52.094 52.037 0.095 0.000 0.836 13 A CB 0.000 19.047 19.000 0.078 0.000 0.831 14 E N 5.692 125.920 120.200 0.046 0.000 2.233 14 E HA -0.523 nan 4.350 nan 0.000 0.210 14 E C 1.216 177.706 176.600 -0.183 0.000 1.046 14 E CA 2.779 59.106 56.400 -0.122 0.000 0.844 14 E CB -0.975 28.743 29.700 0.030 0.000 0.741 14 E HN 0.822 9.286 8.360 0.173 0.000 0.465 15 A N -0.957 121.805 122.820 -0.097 0.000 1.908 15 A HA -0.225 nan 4.320 nan 0.000 0.218 15 A C 2.202 179.719 177.584 -0.111 0.000 1.181 15 A CA 2.403 54.387 52.037 -0.089 0.000 0.627 15 A CB -1.131 17.844 19.000 -0.041 0.000 0.818 15 A HN 0.092 8.186 8.150 -0.047 0.027 0.445 16 G N -3.399 105.330 108.800 -0.120 0.000 2.422 16 G HA2 -0.257 nan 3.960 nan 0.000 0.218 16 G HA3 -0.257 nan 3.960 nan 0.000 0.218 16 G C 1.618 176.382 174.900 -0.227 0.000 1.146 16 G CA 1.493 46.533 45.100 -0.099 0.000 0.769 16 G HN -0.228 8.002 8.290 -0.101 0.000 0.547 17 I N 1.471 121.766 120.570 -0.459 0.000 2.406 17 I HA -0.261 nan 4.170 nan 0.000 0.249 17 I C -0.199 175.881 176.117 -0.062 0.000 1.122 17 I CA 2.338 63.426 61.300 -0.354 0.000 1.431 17 I CB 0.416 38.032 38.000 -0.639 0.000 1.087 17 I HN -0.761 7.146 8.210 -0.455 0.029 0.424 18 T N 2.146 116.595 114.554 -0.175 0.000 2.908 18 T HA -0.187 nan 4.350 nan 0.000 0.301 18 T C -0.800 173.833 174.700 -0.112 0.000 1.019 18 T CA 2.993 65.000 62.100 -0.156 0.000 1.152 18 T CB -0.584 68.185 68.868 -0.165 0.000 0.966 18 T HN -0.595 7.511 8.240 -0.224 0.000 0.540 19 G N 5.395 114.114 108.800 -0.136 0.000 2.352 19 G HA2 -0.089 nan 3.960 nan 0.000 0.283 19 G HA3 -0.089 nan 3.960 nan 0.000 0.283 19 G C -2.726 172.040 174.900 -0.223 0.000 1.308 19 G CA 0.524 45.493 45.100 -0.217 0.000 0.892 19 G HN -0.322 7.870 8.290 -0.163 0.000 0.504 20 T N 2.474 116.851 114.554 -0.294 0.000 2.771 20 T HA 0.825 nan 4.350 nan 0.000 0.281 20 T C -1.396 173.146 174.700 -0.264 0.000 0.982 20 T CA 0.332 62.327 62.100 -0.176 0.000 0.978 20 T CB 0.929 69.739 68.868 -0.098 0.000 0.930 20 T HN 0.040 7.957 8.240 -0.347 0.115 0.447 21 W N 5.404 126.634 121.300 -0.115 0.000 2.799 21 W HA 0.801 nan 4.660 nan 0.000 0.349 21 W C -1.472 175.152 176.519 0.175 0.000 1.100 21 W CA -1.723 55.597 57.345 -0.040 0.000 1.174 21 W CB 3.714 33.244 29.460 0.116 0.000 1.427 21 W HN 1.011 9.317 8.180 0.210 0.000 0.547 22 Y N -4.096 116.545 120.300 0.568 0.000 2.534 22 Y HA 0.608 nan 4.550 nan 0.000 0.345 22 Y C -2.389 173.695 175.900 0.306 0.000 1.031 22 Y CA -2.774 55.558 58.100 0.387 0.000 1.022 22 Y CB 1.840 40.412 38.460 0.187 0.000 1.292 22 Y HN 0.620 8.802 8.280 -0.163 0.000 0.459 23 N N 1.054 119.909 118.700 0.258 0.000 2.502 23 N HA 0.438 nan 4.740 nan 0.000 0.280 23 N C 1.699 177.243 175.510 0.057 0.000 1.223 23 N CA -2.239 50.719 53.050 -0.153 0.000 0.966 23 N CB 1.623 39.725 38.487 -0.642 0.000 1.203 23 N HN -0.088 8.470 8.380 0.296 0.000 0.565 24 Q N -0.625 119.184 119.800 0.014 0.000 2.297 24 Q HA -0.192 nan 4.340 nan 0.000 0.208 24 Q C 0.398 176.428 176.000 0.049 0.000 0.981 24 Q CA 2.494 58.332 55.803 0.058 0.000 0.876 24 Q CB -0.757 28.012 28.738 0.052 0.000 0.921 24 Q HN 0.288 8.521 8.270 -0.060 0.000 0.446 25 L N -3.399 117.852 121.223 0.047 0.000 2.607 25 L HA 0.204 nan 4.340 nan 0.000 0.228 25 L C 0.329 177.231 176.870 0.053 0.000 1.123 25 L CA -0.381 54.489 54.840 0.049 0.000 0.890 25 L CB 0.075 42.169 42.059 0.057 0.000 1.103 25 L HN -0.620 7.842 8.230 0.040 -0.209 0.468 26 G N -2.291 106.548 108.800 0.064 0.000 2.141 26 G HA2 -0.379 nan 3.960 nan 0.000 0.242 26 G HA3 -0.379 nan 3.960 nan 0.000 0.242 26 G C -0.370 174.580 174.900 0.084 0.000 0.982 26 G CA -0.087 45.046 45.100 0.054 0.000 0.662 26 G HN -0.149 8.058 8.290 0.077 0.129 0.527 27 S N 1.781 117.553 115.700 0.120 0.000 2.584 27 S HA 0.258 nan 4.470 nan 0.000 0.273 27 S C -0.671 173.980 174.600 0.086 0.000 1.311 27 S CA 0.504 58.763 58.200 0.098 0.000 1.034 27 S CB 1.312 64.637 63.200 0.207 0.000 0.939 27 S HN -0.363 8.310 8.310 0.129 -0.286 0.513 28 T N 5.514 120.046 114.554 -0.036 0.000 2.795 28 T HA 0.575 nan 4.350 nan 0.000 0.282 28 T C -1.958 172.652 174.700 -0.150 0.000 0.980 28 T CA 0.099 62.204 62.100 0.008 0.000 1.012 28 T CB 1.012 69.891 68.868 0.017 0.000 0.936 28 T HN 0.662 8.769 8.240 -0.064 0.095 0.457 29 F N 7.735 127.576 119.950 -0.182 0.000 2.539 29 F HA 0.761 nan 4.527 nan 0.000 0.328 29 F C -2.936 172.781 175.800 -0.138 0.000 1.148 29 F CA -2.409 55.417 58.000 -0.289 0.000 0.940 29 F CB 2.741 41.474 39.000 -0.445 0.000 1.194 29 F HN 0.293 8.722 8.300 0.215 0.000 0.438 30 I N 8.398 128.728 120.570 -0.399 0.000 2.330 30 I HA 0.681 nan 4.170 nan 0.000 0.289 30 I C -2.366 173.406 176.117 -0.574 0.000 1.001 30 I CA -1.732 59.341 61.300 -0.378 0.000 1.193 30 I CB -0.084 37.799 38.000 -0.196 0.000 1.345 30 I HN 0.884 8.929 8.210 -0.275 0.000 0.461 31 V N 8.373 127.906 119.914 -0.635 0.000 2.962 31 V HA 0.703 nan 4.120 nan 0.000 0.313 31 V C -2.263 173.609 176.094 -0.370 0.000 1.099 31 V CA -1.966 59.964 62.300 -0.617 0.000 0.971 31 V CB 4.673 35.881 31.823 -1.024 0.000 1.028 31 V HN 0.589 8.478 8.190 -0.502 0.000 0.430 32 T N 8.217 122.603 114.554 -0.280 0.000 2.848 32 T HA 0.665 nan 4.350 nan 0.000 0.285 32 T C -2.102 172.474 174.700 -0.206 0.000 0.995 32 T CA -1.197 60.779 62.100 -0.207 0.000 0.970 32 T CB 2.588 71.372 68.868 -0.140 0.000 0.976 32 T HN 0.605 8.687 8.240 -0.264 0.000 0.441 33 A N 6.205 128.884 122.820 -0.234 0.000 2.260 33 A HA 0.712 nan 4.320 nan 0.000 0.314 33 A C -0.837 176.720 177.584 -0.045 0.000 1.257 33 A CA -1.710 50.171 52.037 -0.260 0.000 0.871 33 A CB 1.085 19.699 19.000 -0.644 0.000 1.166 33 A HN 0.416 8.431 8.150 -0.224 0.000 0.522 34 G N 1.291 110.144 108.800 0.090 0.000 2.451 34 G HA2 0.209 nan 3.960 nan 0.000 0.303 34 G HA3 0.209 nan 3.960 nan 0.000 0.303 34 G C 0.009 175.003 174.900 0.157 0.000 1.166 34 G CA -1.325 43.830 45.100 0.090 0.000 0.884 34 G HN 0.343 8.716 8.290 0.140 0.000 0.514 35 A N 0.764 123.638 122.820 0.089 0.000 2.125 35 A HA -0.198 nan 4.320 nan 0.000 0.219 35 A C -0.018 177.578 177.584 0.021 0.000 1.156 35 A CA 2.515 54.594 52.037 0.071 0.000 0.671 35 A CB -0.726 18.296 19.000 0.037 0.000 0.794 35 A HN 0.513 8.696 8.150 0.055 0.000 0.459 36 D N -4.962 115.446 120.400 0.013 0.000 2.340 36 D HA -0.040 nan 4.640 nan 0.000 0.220 36 D C 0.679 176.935 176.300 -0.073 0.000 1.039 36 D CA -0.724 53.261 54.000 -0.025 0.000 0.866 36 D CB -0.477 40.320 40.800 -0.005 0.000 0.913 36 D HN -0.273 8.075 8.370 0.037 0.044 0.523 37 G N -1.518 107.212 108.800 -0.116 0.000 2.176 37 G HA2 -0.427 nan 3.960 nan 0.000 0.232 37 G HA3 -0.427 nan 3.960 nan 0.000 0.232 37 G C -1.420 173.512 174.900 0.054 0.000 0.986 37 G CA -0.057 44.854 45.100 -0.315 0.000 0.643 37 G HN -0.249 7.954 8.290 -0.022 0.074 0.522 38 A N -0.365 122.544 122.820 0.147 0.000 2.340 38 A HA 0.643 nan 4.320 nan 0.000 0.268 38 A C -1.871 175.820 177.584 0.179 0.000 1.100 38 A CA -0.362 51.763 52.037 0.147 0.000 0.803 38 A CB 1.099 20.145 19.000 0.077 0.000 1.043 38 A HN -0.495 7.943 8.150 0.129 -0.211 0.488 39 L N 1.801 123.095 121.223 0.119 0.000 2.362 39 L HA 0.717 nan 4.340 nan 0.000 0.275 39 L C -1.215 175.650 176.870 -0.008 0.000 0.998 39 L CA -0.994 53.858 54.840 0.020 0.000 0.820 39 L CB 3.175 45.257 42.059 0.038 0.000 1.270 39 L HN 0.266 8.499 8.230 0.117 0.068 0.415 40 T N 0.733 115.243 114.554 -0.074 0.000 2.900 40 T HA 0.761 nan 4.350 nan 0.000 0.303 40 T C -1.616 173.005 174.700 -0.132 0.000 1.142 40 T CA -1.772 60.289 62.100 -0.065 0.000 1.007 40 T CB 3.672 72.515 68.868 -0.042 0.000 1.156 40 T HN 0.158 8.324 8.240 -0.124 0.000 0.490 41 G N 0.452 109.190 108.800 -0.103 0.000 2.367 41 G HA2 0.359 nan 3.960 nan 0.000 0.272 41 G HA3 0.359 nan 3.960 nan 0.000 0.272 41 G C -2.813 172.054 174.900 -0.054 0.000 1.271 41 G CA 1.161 46.178 45.100 -0.138 0.000 0.893 41 G HN -0.356 7.903 8.290 -0.052 0.000 0.485 42 T N -3.048 111.476 114.554 -0.050 0.000 2.909 42 T HA 0.835 nan 4.350 nan 0.000 0.299 42 T C -2.626 172.154 174.700 0.133 0.000 1.073 42 T CA -1.852 60.285 62.100 0.062 0.000 0.999 42 T CB 3.513 72.405 68.868 0.040 0.000 1.098 42 T HN 0.035 8.194 8.240 -0.135 0.000 0.477 43 Y N 1.548 121.936 120.300 0.147 0.000 2.393 43 Y HA 0.702 nan 4.550 nan 0.000 0.341 43 Y C -2.823 173.275 175.900 0.330 0.000 0.988 43 Y CA -1.869 56.377 58.100 0.243 0.000 1.078 43 Y CB 3.561 42.167 38.460 0.243 0.000 1.203 43 Y HN 0.502 8.996 8.280 0.358 0.000 0.453 44 E N 5.598 125.847 120.200 0.081 0.000 2.331 44 E HA 0.449 nan 4.350 nan 0.000 0.275 44 E C -2.230 174.466 176.600 0.159 0.000 0.895 44 E CA -2.098 54.435 56.400 0.222 0.000 0.753 44 E CB 4.590 34.356 29.700 0.112 0.000 1.216 44 E HN 0.753 8.853 8.360 -0.433 0.000 0.434 45 S N 3.407 119.261 115.700 0.257 0.000 2.661 45 S HA 0.253 nan 4.470 nan 0.000 0.265 45 S C 0.774 175.436 174.600 0.103 0.000 1.225 45 S CA -1.544 56.767 58.200 0.184 0.000 0.986 45 S CB 1.048 64.349 63.200 0.169 0.000 1.008 45 S HN 0.432 8.933 8.310 0.318 0.000 0.565 46 A N 1.254 124.118 122.820 0.073 0.000 2.178 46 A HA -0.052 nan 4.320 nan 0.000 0.218 46 A C 0.604 178.207 177.584 0.031 0.000 1.157 46 A CA 2.131 54.194 52.037 0.043 0.000 0.689 46 A CB -0.641 18.377 19.000 0.030 0.000 0.787 46 A HN 0.474 8.670 8.150 0.077 0.000 0.465 47 V N -7.594 112.343 119.914 0.038 0.000 2.759 47 V HA -0.144 nan 4.120 nan 0.000 0.256 47 V C 0.603 176.707 176.094 0.018 0.000 1.080 47 V CA 0.106 62.420 62.300 0.024 0.000 1.101 47 V CB -1.336 30.504 31.823 0.028 0.000 0.698 47 V HN -0.536 7.631 8.190 0.053 0.056 0.477 48 G N 1.611 110.429 108.800 0.029 0.000 2.527 48 G HA2 -0.439 nan 3.960 nan 0.000 0.268 48 G HA3 -0.439 nan 3.960 nan 0.000 0.268 48 G C -1.711 173.194 174.900 0.008 0.000 1.175 48 G CA 0.001 45.112 45.100 0.018 0.000 0.962 48 G HN -0.457 7.831 8.290 0.047 0.029 0.560 49 N N -0.564 118.129 118.700 -0.012 0.000 6.420 49 N HA -0.293 nan 4.740 nan 0.000 0.404 49 N C 1.026 176.510 175.510 -0.044 0.000 0.965 49 N CA 0.344 53.373 53.050 -0.035 0.000 1.925 49 N CB 0.164 38.621 38.487 -0.050 0.000 0.731 49 N HN -0.095 8.279 8.380 -0.010 0.000 0.511 50 A N -0.096 122.675 122.820 -0.081 0.000 1.858 50 A HA -0.164 nan 4.320 nan 0.000 0.216 50 A C 0.180 177.697 177.584 -0.112 0.000 1.190 50 A CA 2.631 54.614 52.037 -0.090 0.000 0.617 50 A CB 0.223 19.148 19.000 -0.126 0.000 0.827 50 A HN 0.465 8.557 8.150 -0.097 0.000 0.443 51 E N -2.899 117.175 120.200 -0.209 0.000 2.593 51 E HA 0.242 nan 4.350 nan 0.000 0.232 51 E C -1.476 175.091 176.600 -0.055 0.000 1.026 51 E CA -0.257 56.039 56.400 -0.173 0.000 0.772 51 E CB 0.849 30.370 29.700 -0.298 0.000 1.310 51 E HN -0.513 7.982 8.360 -0.244 -0.281 0.413 52 S N 1.000 116.714 115.700 0.023 0.000 2.847 52 S HA 0.157 nan 4.470 nan 0.000 0.254 52 S C -0.502 174.263 174.600 0.276 0.000 1.039 52 S CA 0.015 58.362 58.200 0.244 0.000 1.113 52 S CB 1.969 65.285 63.200 0.194 0.000 1.092 52 S HN -0.171 8.064 8.310 0.007 0.079 0.620 53 R N 1.954 122.459 120.500 0.008 0.000 2.221 53 R HA 0.065 nan 4.340 nan 0.000 0.327 53 R C -0.968 175.242 176.300 -0.150 0.000 1.033 53 R CA 0.076 56.209 56.100 0.055 0.000 0.887 53 R CB 0.968 31.282 30.300 0.023 0.000 1.057 53 R HN -0.810 7.362 8.270 -0.074 0.054 0.455 54 Y N 3.720 124.140 120.300 0.200 0.000 2.524 54 Y HA 0.107 nan 4.550 nan 0.000 0.344 54 Y C -1.115 174.829 175.900 0.073 0.000 1.012 54 Y CA -1.252 56.920 58.100 0.121 0.000 1.068 54 Y CB 3.213 41.712 38.460 0.066 0.000 1.249 54 Y HN 0.528 9.129 8.280 0.535 0.000 0.468 55 V N 1.776 121.791 119.914 0.167 0.000 2.686 55 V HA 0.326 nan 4.120 nan 0.000 0.295 55 V C -1.089 175.058 176.094 0.088 0.000 1.055 55 V CA 1.182 63.540 62.300 0.096 0.000 1.050 55 V CB -0.329 31.529 31.823 0.058 0.000 0.984 55 V HN 0.716 9.007 8.190 0.168 0.000 0.482 56 L N 3.138 124.411 121.223 0.083 0.000 2.370 56 L HA 0.917 nan 4.340 nan 0.000 0.266 56 L C -1.840 175.082 176.870 0.086 0.000 1.002 56 L CA -1.396 53.511 54.840 0.111 0.000 0.818 56 L CB 3.252 45.407 42.059 0.160 0.000 1.325 56 L HN 0.124 8.391 8.230 0.061 0.000 0.418 57 T N 2.458 117.088 114.554 0.127 0.000 2.952 57 T HA 0.687 nan 4.350 nan 0.000 0.305 57 T C -1.655 173.151 174.700 0.177 0.000 1.064 57 T CA -0.807 61.358 62.100 0.108 0.000 1.008 57 T CB 2.939 71.851 68.868 0.073 0.000 1.078 57 T HN -0.120 8.223 8.240 0.172 0.000 0.459 58 G N 3.924 112.824 108.800 0.168 0.000 2.619 58 G HA2 0.760 nan 3.960 nan 0.000 0.305 58 G HA3 0.760 nan 3.960 nan 0.000 0.305 58 G C -3.016 171.992 174.900 0.179 0.000 1.330 58 G CA 0.363 45.595 45.100 0.220 0.000 0.789 58 G HN 0.218 8.580 8.290 0.121 0.000 0.487 59 R N -2.839 117.784 120.500 0.205 0.000 2.771 59 R HA 1.009 nan 4.340 nan 0.000 0.274 59 R C -1.926 174.536 176.300 0.270 0.000 0.987 59 R CA -2.222 53.991 56.100 0.190 0.000 0.908 59 R CB 4.576 34.936 30.300 0.101 0.000 1.213 59 R HN -0.090 8.321 8.270 0.235 0.000 0.468 60 Y N -1.811 118.519 120.300 0.050 0.000 2.644 60 Y HA 0.602 nan 4.550 nan 0.000 0.338 60 Y C -2.052 173.871 175.900 0.039 0.000 1.119 60 Y CA -2.682 55.448 58.100 0.051 0.000 1.060 60 Y CB 2.158 40.635 38.460 0.028 0.000 1.294 60 Y HN 0.221 8.553 8.280 0.087 0.000 0.472 61 D N 1.031 121.388 120.400 -0.071 0.000 2.352 61 D HA 0.045 nan 4.640 nan 0.000 0.245 61 D C 0.154 176.282 176.300 -0.288 0.000 1.224 61 D CA -0.895 53.010 54.000 -0.158 0.000 0.879 61 D CB 0.041 40.845 40.800 0.007 0.000 1.057 61 D HN -0.264 8.202 8.370 0.160 0.000 0.491 62 S N 5.357 120.748 115.700 -0.515 0.000 2.561 62 S HA -0.155 nan 4.470 nan 0.000 0.225 62 S C 0.356 174.910 174.600 -0.077 0.000 0.977 62 S CA 1.020 59.008 58.200 -0.354 0.000 0.926 62 S CB 0.366 63.353 63.200 -0.356 0.000 0.769 62 S HN 0.336 8.346 8.310 -0.499 0.000 0.533 63 A N 2.276 125.063 122.820 -0.056 0.000 3.204 63 A HA 0.489 nan 4.320 nan 0.000 0.327 63 A C -2.949 174.648 177.584 0.021 0.000 0.998 63 A CA -1.969 50.066 52.037 -0.004 0.000 0.891 63 A CB 0.236 19.226 19.000 -0.017 0.000 1.061 63 A HN -0.676 7.576 8.150 -0.089 -0.155 0.478 64 P HA -0.004 nan 4.420 nan 0.000 0.272 64 P C -1.138 176.197 177.300 0.057 0.000 1.240 64 P CA -0.462 62.681 63.100 0.071 0.000 0.791 64 P CB 0.834 32.604 31.700 0.118 0.000 0.978 65 A N 0.495 123.347 122.820 0.053 0.000 2.425 65 A HA -0.029 nan 4.320 nan 0.000 0.242 65 A C 0.543 178.155 177.584 0.047 0.000 1.077 65 A CA 0.075 52.137 52.037 0.042 0.000 0.781 65 A CB 0.614 19.636 19.000 0.037 0.000 1.020 65 A HN 0.178 8.364 8.150 0.060 0.000 0.494 66 T N 1.464 116.041 114.554 0.039 0.000 4.971 66 T HA -0.057 nan 4.350 nan 0.000 0.217 66 T C -0.040 174.682 174.700 0.037 0.000 0.770 66 T CA 0.324 62.448 62.100 0.040 0.000 2.187 66 T CB -0.295 68.592 68.868 0.032 0.000 1.552 66 T HN -0.082 8.178 8.240 0.033 0.000 0.277 67 D N 0.368 120.786 120.400 0.030 0.000 3.395 67 D HA -0.218 nan 4.640 nan 0.000 0.238 67 D C -0.135 176.181 176.300 0.027 0.000 1.741 67 D CA 1.103 55.119 54.000 0.026 0.000 1.135 67 D CB -0.650 40.165 40.800 0.024 0.000 0.767 67 D HN 0.228 8.614 8.370 0.027 0.000 0.934 68 G N -1.251 107.562 108.800 0.022 0.000 4.044 68 G HA2 0.041 nan 3.960 nan 0.000 0.297 68 G HA3 0.041 nan 3.960 nan 0.000 0.297 68 G C -1.114 173.797 174.900 0.017 0.000 1.101 68 G CA -0.522 44.588 45.100 0.018 0.000 0.884 68 G HN 0.048 8.350 8.290 0.020 0.000 0.538 69 S N 2.353 118.069 115.700 0.027 0.000 2.576 69 S HA 0.005 nan 4.470 nan 0.000 0.276 69 S C 0.391 175.015 174.600 0.041 0.000 1.339 69 S CA 0.585 58.804 58.200 0.033 0.000 1.039 69 S CB 1.058 64.281 63.200 0.039 0.000 0.902 69 S HN -0.842 7.398 8.310 0.032 0.089 0.516 70 G N 1.254 110.079 108.800 0.041 0.000 2.580 70 G HA2 0.137 nan 3.960 nan 0.000 0.278 70 G HA3 0.137 nan 3.960 nan 0.000 0.278 70 G C -1.169 173.802 174.900 0.117 0.000 1.212 70 G CA -0.513 44.620 45.100 0.055 0.000 0.939 70 G HN -0.102 8.210 8.290 0.037 0.000 0.513 71 T N 3.052 117.725 114.554 0.198 0.000 2.767 71 T HA 0.206 nan 4.350 nan 0.000 0.284 71 T C -0.765 174.064 174.700 0.216 0.000 0.973 71 T CA -0.058 62.186 62.100 0.239 0.000 0.996 71 T CB 1.143 70.230 68.868 0.365 0.000 0.927 71 T HN 0.058 8.432 8.240 0.224 0.000 0.456 72 A N 6.703 129.624 122.820 0.167 0.000 2.388 72 A HA 0.850 nan 4.320 nan 0.000 0.257 72 A C -2.040 175.657 177.584 0.189 0.000 1.095 72 A CA -0.190 51.937 52.037 0.150 0.000 0.791 72 A CB 0.625 19.687 19.000 0.103 0.000 1.029 72 A HN 0.504 8.740 8.150 0.145 0.000 0.489 73 L N -3.260 118.081 121.223 0.198 0.000 2.630 73 L HA 0.972 nan 4.340 nan 0.000 0.258 73 L C -1.352 175.658 176.870 0.233 0.000 1.072 73 L CA -1.462 53.526 54.840 0.248 0.000 0.885 73 L CB 2.361 44.590 42.059 0.285 0.000 1.502 73 L HN 0.190 8.525 8.230 0.175 0.000 0.406 74 G N -3.318 105.652 108.800 0.283 0.000 2.703 74 G HA2 0.731 nan 3.960 nan 0.000 0.294 74 G HA3 0.731 nan 3.960 nan 0.000 0.294 74 G C -3.180 171.942 174.900 0.371 0.000 1.451 74 G CA 0.753 45.982 45.100 0.215 0.000 0.869 74 G HN -0.138 8.342 8.290 0.317 0.000 0.516 75 W N -1.942 119.420 121.300 0.103 0.000 3.137 75 W HA 0.768 nan 4.660 nan 0.000 0.324 75 W C -2.607 174.003 176.519 0.151 0.000 1.253 75 W CA -1.802 55.594 57.345 0.085 0.000 1.183 75 W CB 1.618 31.095 29.460 0.028 0.000 1.424 75 W HN 0.251 8.353 8.180 -0.130 0.000 0.566 76 T N 1.325 116.033 114.554 0.257 0.000 2.887 76 T HA 0.748 nan 4.350 nan 0.000 0.288 76 T C -1.837 172.931 174.700 0.112 0.000 1.021 76 T CA -0.567 61.604 62.100 0.119 0.000 1.000 76 T CB 2.414 71.308 68.868 0.044 0.000 1.034 76 T HN 0.406 8.830 8.240 0.307 0.000 0.467 77 V N 3.192 123.067 119.914 -0.066 0.000 2.577 77 V HA 0.624 nan 4.120 nan 0.000 0.303 77 V C -2.045 173.713 176.094 -0.560 0.000 1.042 77 V CA -0.821 61.282 62.300 -0.330 0.000 0.872 77 V CB 3.305 34.721 31.823 -0.679 0.000 0.998 77 V HN 0.581 8.705 8.190 -0.111 0.000 0.423 78 A N 5.140 127.730 122.820 -0.383 0.000 2.276 78 A HA 0.575 nan 4.320 nan 0.000 0.316 78 A C -0.043 177.346 177.584 -0.324 0.000 1.229 78 A CA -2.036 49.837 52.037 -0.273 0.000 0.851 78 A CB 1.458 20.416 19.000 -0.070 0.000 1.165 78 A HN 0.536 8.537 8.150 -0.248 0.000 0.513 79 W N 5.487 126.732 121.300 -0.092 0.000 1.435 79 W HA -0.139 nan 4.660 nan 0.000 0.471 79 W C -1.424 175.126 176.519 0.052 0.000 0.590 79 W CA -0.957 56.245 57.345 -0.239 0.000 2.419 79 W CB -0.847 28.420 29.460 -0.322 0.000 1.251 79 W HN 0.669 8.791 8.180 -0.095 0.000 0.338 80 K N 0.693 121.325 120.400 0.388 0.000 2.482 80 K HA 0.531 nan 4.320 nan 0.000 0.251 80 K C -2.116 174.691 176.600 0.344 0.000 0.936 80 K CA -0.876 55.612 56.287 0.335 0.000 0.791 80 K CB 2.664 35.255 32.500 0.152 0.000 1.213 80 K HN -0.311 8.083 8.250 0.354 0.069 0.428 81 N N 5.037 123.850 118.700 0.188 0.000 3.479 81 N HA 0.224 nan 4.740 nan 0.000 0.336 81 N C -0.727 174.723 175.510 -0.099 0.000 1.623 81 N CA -1.340 51.690 53.050 -0.033 0.000 0.759 81 N CB 0.947 39.245 38.487 -0.315 0.000 2.016 81 N HN 0.552 9.054 8.380 0.204 0.000 0.637 82 N N -1.419 117.117 118.700 -0.274 0.000 2.461 82 N HA 0.028 nan 4.740 nan 0.000 0.188 82 N C 0.039 175.075 175.510 -0.790 0.000 1.134 82 N CA 2.110 54.849 53.050 -0.519 0.000 0.878 82 N CB 0.183 38.279 38.487 -0.652 0.000 0.972 82 N HN 0.161 8.396 8.380 -0.242 0.000 0.456 83 Y N -2.460 117.826 120.300 -0.024 0.000 2.526 83 Y HA 0.108 nan 4.550 nan 0.000 0.265 83 Y C -0.430 175.485 175.900 0.025 0.000 1.092 83 Y CA 1.038 59.135 58.100 -0.004 0.000 1.277 83 Y CB 1.797 40.248 38.460 -0.016 0.000 1.228 83 Y HN -0.191 8.301 8.280 -0.114 -0.280 0.507 84 R N -3.110 117.495 120.500 0.175 0.000 2.764 84 R HA 0.281 nan 4.340 nan 0.000 0.270 84 R C -2.409 173.977 176.300 0.143 0.000 1.014 84 R CA -1.584 54.611 56.100 0.157 0.000 0.904 84 R CB 3.075 33.504 30.300 0.215 0.000 1.236 84 R HN -0.349 8.244 8.270 0.156 -0.230 0.466 85 N N 0.159 118.883 118.700 0.041 0.000 2.571 85 N HA 0.249 nan 4.740 nan 0.000 0.286 85 N C -0.905 174.466 175.510 -0.233 0.000 1.138 85 N CA 0.288 53.295 53.050 -0.071 0.000 0.859 85 N CB 1.185 39.558 38.487 -0.190 0.000 1.414 85 N HN 0.244 8.631 8.380 0.012 0.000 0.529 86 A N 2.035 124.803 122.820 -0.086 0.000 2.251 86 A HA 0.080 nan 4.320 nan 0.000 0.209 86 A C 0.493 178.038 177.584 -0.065 0.000 1.187 86 A CA 0.196 52.181 52.037 -0.088 0.000 0.823 86 A CB 0.694 19.670 19.000 -0.041 0.000 0.846 86 A HN 0.816 9.007 8.150 0.068 0.000 0.486 87 H N -1.685 117.443 119.070 0.096 0.000 2.677 87 H HA -0.431 nan 4.556 nan 0.000 0.321 87 H C -1.786 173.581 175.328 0.066 0.000 1.171 87 H CA 0.655 56.744 56.048 0.068 0.000 1.139 87 H CB -2.921 26.865 29.762 0.039 0.000 1.515 87 H HN 0.133 8.540 8.280 -0.220 -0.259 0.423 88 S N -5.255 110.556 115.700 0.185 0.000 2.588 88 S HA 0.765 nan 4.470 nan 0.000 0.269 88 S C -2.696 172.037 174.600 0.221 0.000 1.157 88 S CA -0.511 57.794 58.200 0.176 0.000 0.824 88 S CB 4.208 67.493 63.200 0.141 0.000 1.126 88 S HN -0.258 8.167 8.310 0.191 0.000 0.464 89 A N -1.679 121.225 122.820 0.139 0.000 2.486 89 A HA 0.728 nan 4.320 nan 0.000 0.300 89 A C -2.436 175.142 177.584 -0.011 0.000 1.048 89 A CA -0.457 51.571 52.037 -0.015 0.000 0.696 89 A CB 3.459 22.428 19.000 -0.051 0.000 1.278 89 A HN 0.197 8.413 8.150 0.110 0.000 0.405 90 T N 3.115 117.593 114.554 -0.127 0.000 2.856 90 T HA 0.740 nan 4.350 nan 0.000 0.283 90 T C -1.328 173.184 174.700 -0.313 0.000 1.008 90 T CA -0.918 61.026 62.100 -0.261 0.000 0.997 90 T CB 2.347 70.911 68.868 -0.507 0.000 0.992 90 T HN 0.328 8.393 8.240 -0.291 0.000 0.454 91 T N 0.899 115.257 114.554 -0.326 0.000 2.824 91 T HA 0.762 nan 4.350 nan 0.000 0.282 91 T C -1.363 173.141 174.700 -0.327 0.000 0.993 91 T CA -2.216 59.755 62.100 -0.215 0.000 0.967 91 T CB 1.683 70.482 68.868 -0.114 0.000 0.960 91 T HN 0.049 8.109 8.240 -0.301 0.000 0.441 92 W N 3.421 124.356 121.300 -0.608 0.000 2.573 92 W HA 0.641 nan 4.660 nan 0.000 0.326 92 W C -1.618 174.578 176.519 -0.538 0.000 1.049 92 W CA -1.602 55.349 57.345 -0.656 0.000 1.220 92 W CB 2.861 31.478 29.460 -1.404 0.000 1.373 92 W HN 0.789 8.808 8.180 -0.269 0.000 0.507 93 S N 1.623 117.283 115.700 -0.068 0.000 2.594 93 S HA 0.758 nan 4.470 nan 0.000 0.296 93 S C -1.305 173.321 174.600 0.043 0.000 1.124 93 S CA -1.320 56.870 58.200 -0.016 0.000 1.011 93 S CB 1.457 64.650 63.200 -0.011 0.000 1.016 93 S HN 0.591 8.893 8.310 -0.014 0.000 0.485 94 G N 3.595 112.447 108.800 0.088 0.000 2.529 94 G HA2 0.556 nan 3.960 nan 0.000 0.238 94 G HA3 0.556 nan 3.960 nan 0.000 0.238 94 G C -3.482 171.499 174.900 0.136 0.000 1.207 94 G CA 0.936 46.106 45.100 0.116 0.000 0.928 94 G HN 0.211 8.562 8.290 0.102 0.000 0.495 95 Q N -2.968 116.917 119.800 0.143 0.000 2.340 95 Q HA 0.671 nan 4.340 nan 0.000 0.276 95 Q C -2.442 173.649 176.000 0.153 0.000 1.048 95 Q CA -1.937 53.955 55.803 0.149 0.000 0.832 95 Q CB 4.370 33.172 28.738 0.107 0.000 1.373 95 Q HN 0.115 8.472 8.270 0.145 0.000 0.409 96 Y N 3.300 123.638 120.300 0.064 0.000 2.336 96 Y HA 0.403 nan 4.550 nan 0.000 0.335 96 Y C -2.496 173.457 175.900 0.088 0.000 1.046 96 Y CA -0.703 57.425 58.100 0.047 0.000 1.198 96 Y CB 1.181 39.654 38.460 0.023 0.000 1.182 96 Y HN 0.455 8.907 8.280 0.287 0.000 0.502 97 V N 9.613 129.165 119.914 -0.604 0.000 2.376 97 V HA 0.374 nan 4.120 nan 0.000 0.287 97 V C -1.123 174.539 176.094 -0.720 0.000 1.015 97 V CA -0.911 61.096 62.300 -0.488 0.000 0.834 97 V CB 1.915 33.638 31.823 -0.167 0.000 1.001 97 V HN 0.489 8.398 8.190 -0.468 0.000 0.428 98 G N 4.210 112.590 108.800 -0.701 0.000 2.557 98 G HA2 0.483 nan 3.960 nan 0.000 0.292 98 G HA3 0.483 nan 3.960 nan 0.000 0.292 98 G C -0.786 174.059 174.900 -0.092 0.000 1.237 98 G CA -0.794 44.116 45.100 -0.316 0.000 0.978 98 G HN 0.363 8.360 8.290 -0.490 0.000 0.498 99 G N -1.803 106.996 108.800 -0.002 0.000 2.291 99 G HA2 -0.159 nan 3.960 nan 0.000 0.249 99 G HA3 -0.159 nan 3.960 nan 0.000 0.249 99 G C -1.204 173.706 174.900 0.017 0.000 1.340 99 G CA -0.475 44.629 45.100 0.007 0.000 1.017 99 G HN -0.189 8.125 8.290 0.039 0.000 0.470 100 A N 0.031 122.859 122.820 0.013 0.000 1.845 100 A HA -0.103 nan 4.320 nan 0.000 0.215 100 A C 0.333 177.924 177.584 0.012 0.000 1.195 100 A CA 1.476 53.521 52.037 0.013 0.000 0.616 100 A CB 0.213 19.221 19.000 0.013 0.000 0.832 100 A HN 0.084 8.241 8.150 0.011 0.000 0.443 101 E N -0.421 119.790 120.200 0.018 0.000 2.073 101 E HA 0.072 nan 4.350 nan 0.000 0.269 101 E C -1.726 174.899 176.600 0.041 0.000 0.917 101 E CA -1.311 55.104 56.400 0.025 0.000 0.757 101 E CB 0.668 30.391 29.700 0.038 0.000 1.111 101 E HN -0.098 8.273 8.360 0.018 0.000 0.410 102 A N 5.070 127.922 122.820 0.054 0.000 2.388 102 A HA 0.165 nan 4.320 nan 0.000 0.257 102 A C -1.044 176.717 177.584 0.295 0.000 1.095 102 A CA -0.017 52.098 52.037 0.131 0.000 0.791 102 A CB 1.110 20.254 19.000 0.239 0.000 1.029 102 A HN 0.366 8.525 8.150 0.015 0.000 0.489 103 R N -1.482 119.194 120.500 0.295 0.000 2.771 103 R HA 0.769 nan 4.340 nan 0.000 0.274 103 R C -2.098 174.352 176.300 0.251 0.000 0.987 103 R CA -2.166 54.156 56.100 0.369 0.000 0.908 103 R CB 4.652 35.072 30.300 0.200 0.000 1.213 103 R HN 0.209 8.534 8.270 0.092 0.000 0.468 104 I N 1.486 122.187 120.570 0.218 0.000 2.410 104 I HA 0.320 nan 4.170 nan 0.000 0.286 104 I C -1.690 174.583 176.117 0.261 0.000 1.009 104 I CA -0.997 60.369 61.300 0.109 0.000 1.111 104 I CB 2.077 39.985 38.000 -0.154 0.000 1.262 104 I HN 0.183 8.602 8.210 0.347 0.000 0.443 105 N N 9.012 127.835 118.700 0.204 0.000 2.421 105 N HA 0.667 nan 4.740 nan 0.000 0.285 105 N C -1.320 174.330 175.510 0.233 0.000 1.027 105 N CA -0.807 52.370 53.050 0.211 0.000 0.918 105 N CB 2.331 40.898 38.487 0.133 0.000 1.152 105 N HN 0.353 8.827 8.380 0.158 0.000 0.485 106 T N -0.946 113.783 114.554 0.293 0.000 2.838 106 T HA 0.715 nan 4.350 nan 0.000 0.292 106 T C -1.244 173.593 174.700 0.229 0.000 1.113 106 T CA -1.674 60.594 62.100 0.280 0.000 1.008 106 T CB 3.327 72.458 68.868 0.437 0.000 1.259 106 T HN 0.697 9.131 8.240 0.324 0.000 0.520 107 Q N -0.287 119.593 119.800 0.133 0.000 2.372 107 Q HA 0.792 nan 4.340 nan 0.000 0.273 107 Q C -1.703 174.264 176.000 -0.055 0.000 1.078 107 Q CA -0.883 54.906 55.803 -0.023 0.000 0.806 107 Q CB 4.695 33.386 28.738 -0.079 0.000 1.332 107 Q HN 0.124 8.464 8.270 0.117 0.000 0.435 108 W N -1.692 119.470 121.300 -0.230 0.000 2.962 108 W HA 0.887 nan 4.660 nan 0.000 0.341 108 W C -2.666 173.641 176.519 -0.352 0.000 1.155 108 W CA -2.327 54.730 57.345 -0.479 0.000 1.165 108 W CB 3.325 32.178 29.460 -1.011 0.000 1.435 108 W HN 0.658 8.420 8.180 -0.696 0.000 0.546 109 L N 0.013 121.256 121.223 0.033 0.000 2.404 109 L HA 0.560 nan 4.340 nan 0.000 0.272 109 L C -1.836 175.069 176.870 0.058 0.000 0.980 109 L CA -1.085 53.778 54.840 0.038 0.000 0.836 109 L CB 1.795 43.826 42.059 -0.048 0.000 1.238 109 L HN 0.369 8.544 8.230 -0.091 0.000 0.408 110 L N 6.682 127.998 121.223 0.155 0.000 2.262 110 L HA 0.599 nan 4.340 nan 0.000 0.288 110 L C -1.822 175.062 176.870 0.023 0.000 1.035 110 L CA -1.341 53.526 54.840 0.044 0.000 0.820 110 L CB 1.913 43.979 42.059 0.012 0.000 1.204 110 L HN 0.708 9.080 8.230 0.236 0.000 0.424 111 T N 10.664 125.223 114.554 0.009 0.000 2.794 111 T HA 0.457 nan 4.350 nan 0.000 0.280 111 T C -0.989 173.719 174.700 0.014 0.000 0.987 111 T CA -0.584 61.516 62.100 0.000 0.000 0.993 111 T CB 1.436 70.301 68.868 -0.005 0.000 0.939 111 T HN 0.882 9.126 8.240 0.007 0.000 0.449 112 S N 5.792 121.491 115.700 -0.002 0.000 2.608 112 S HA 0.556 nan 4.470 nan 0.000 0.291 112 S C -0.228 174.379 174.600 0.010 0.000 1.146 112 S CA -0.443 57.766 58.200 0.014 0.000 1.043 112 S CB 1.789 64.984 63.200 -0.009 0.000 1.037 112 S HN 0.250 8.546 8.310 -0.023 0.000 0.520 113 G N 1.471 110.291 108.800 0.032 0.000 2.354 113 G HA2 -0.018 nan 3.960 nan 0.000 0.266 113 G HA3 -0.018 nan 3.960 nan 0.000 0.266 113 G C -1.251 173.638 174.900 -0.018 0.000 1.242 113 G CA 0.514 45.617 45.100 0.006 0.000 0.923 113 G HN -0.010 8.323 8.290 0.071 0.000 0.476 114 T N -0.093 114.445 114.554 -0.027 0.000 2.858 114 T HA 0.360 nan 4.350 nan 0.000 0.285 114 T C -0.257 174.428 174.700 -0.025 0.000 1.052 114 T CA -0.941 61.138 62.100 -0.035 0.000 1.009 114 T CB 1.429 70.264 68.868 -0.054 0.000 1.241 114 T HN 0.083 8.309 8.240 -0.023 0.000 0.542 115 T N -2.395 112.148 114.554 -0.019 0.000 2.816 115 T HA 0.178 nan 4.350 nan 0.000 0.282 115 T C 1.472 176.177 174.700 0.008 0.000 0.993 115 T CA -1.075 61.021 62.100 -0.006 0.000 0.994 115 T CB 1.639 70.507 68.868 -0.000 0.000 1.025 115 T HN 0.085 8.312 8.240 -0.022 0.000 0.529 116 E N 0.757 120.968 120.200 0.018 0.000 2.118 116 E HA -0.332 nan 4.350 nan 0.000 0.195 116 E C 2.246 178.884 176.600 0.063 0.000 0.992 116 E CA 2.834 59.254 56.400 0.034 0.000 0.804 116 E CB -0.264 29.454 29.700 0.029 0.000 0.741 116 E HN 0.518 8.885 8.360 0.012 0.000 0.458 117 A N -1.968 120.891 122.820 0.064 0.000 2.015 117 A HA -0.139 nan 4.320 nan 0.000 0.219 117 A C 0.754 178.434 177.584 0.161 0.000 1.163 117 A CA 2.284 54.384 52.037 0.104 0.000 0.646 117 A CB -0.499 18.548 19.000 0.078 0.000 0.806 117 A HN 0.224 8.382 8.150 0.045 0.019 0.448 118 N N -4.033 114.712 118.700 0.075 0.000 2.203 118 N HA 0.151 nan 4.740 nan 0.000 0.207 118 N C 0.635 176.073 175.510 -0.120 0.000 1.130 118 N CA -0.492 52.547 53.050 -0.018 0.000 0.861 118 N CB 0.580 39.026 38.487 -0.069 0.000 1.005 118 N HN -0.595 7.683 8.380 0.041 0.127 0.507 119 A N 1.495 124.315 122.820 -0.000 0.000 2.019 119 A HA -0.149 nan 4.320 nan 0.000 0.219 119 A C 1.273 178.843 177.584 -0.023 0.000 1.164 119 A CA 3.327 55.355 52.037 -0.015 0.000 0.644 119 A CB -0.770 18.252 19.000 0.037 0.000 0.805 119 A HN -0.335 7.676 8.150 0.064 0.178 0.449 120 W N -4.677 116.620 121.300 -0.005 0.000 2.421 120 W HA -0.180 nan 4.660 nan 0.000 0.270 120 W C 0.222 176.736 176.519 -0.007 0.000 1.233 120 W CA 0.866 58.207 57.345 -0.007 0.000 1.226 120 W CB -0.708 28.748 29.460 -0.007 0.000 1.121 120 W HN -0.227 8.101 8.180 0.279 0.019 0.579 121 K N -0.972 118.895 120.400 -0.888 0.000 2.861 121 K HA 0.264 nan 4.320 nan 0.000 0.210 121 K C 0.570 176.922 176.600 -0.414 0.000 1.112 121 K CA -0.591 55.200 56.287 -0.828 0.000 1.076 121 K CB -0.192 31.470 32.500 -1.396 0.000 0.853 121 K HN -0.553 7.141 8.250 -0.855 0.044 0.463 122 S N -0.364 115.188 115.700 -0.247 0.000 2.496 122 S HA -0.058 nan 4.470 nan 0.000 0.224 122 S C -0.714 173.831 174.600 -0.092 0.000 0.996 122 S CA 1.946 60.060 58.200 -0.144 0.000 0.927 122 S CB 0.937 64.083 63.200 -0.090 0.000 0.774 122 S HN -0.289 7.841 8.310 -0.206 0.057 0.524 123 T N 3.316 117.819 114.554 -0.085 0.000 2.786 123 T HA 0.410 nan 4.350 nan 0.000 0.283 123 T C -0.980 173.695 174.700 -0.043 0.000 0.992 123 T CA -0.262 61.810 62.100 -0.047 0.000 0.954 123 T CB 1.456 70.302 68.868 -0.037 0.000 0.934 123 T HN -0.576 7.601 8.240 -0.104 0.000 0.440 124 L N 7.433 128.658 121.223 0.003 0.000 2.343 124 L HA 0.461 nan 4.340 nan 0.000 0.275 124 L C -1.290 175.555 176.870 -0.041 0.000 1.056 124 L CA -0.717 54.135 54.840 0.020 0.000 0.804 124 L CB 2.328 44.475 42.059 0.146 0.000 1.203 124 L HN 0.555 8.804 8.230 0.032 0.000 0.440 125 V N 0.931 120.686 119.914 -0.266 0.000 2.823 125 V HA 0.659 nan 4.120 nan 0.000 0.312 125 V C -1.419 174.059 176.094 -1.027 0.000 1.072 125 V CA -2.103 59.871 62.300 -0.543 0.000 0.937 125 V CB 3.200 34.837 31.823 -0.310 0.000 1.013 125 V HN 0.037 8.089 8.190 -0.231 0.000 0.430 126 G N 3.871 111.700 108.800 -1.619 0.000 2.554 126 G HA2 0.297 nan 3.960 nan 0.000 0.306 126 G HA3 0.297 nan 3.960 nan 0.000 0.306 126 G C -3.618 170.573 174.900 -1.181 0.000 1.320 126 G CA 0.518 44.703 45.100 -1.525 0.000 0.800 126 G HN 0.031 7.413 8.290 -1.514 0.000 0.481 127 H N -4.527 114.206 119.070 -0.562 0.000 2.974 127 H HA 0.584 nan 4.556 nan 0.000 0.366 127 H C -1.852 173.590 175.328 0.189 0.000 1.155 127 H CA -1.873 54.080 56.048 -0.157 0.000 1.186 127 H CB 3.451 33.146 29.762 -0.111 0.000 1.799 127 H HN 0.026 7.826 8.280 -0.799 0.000 0.541 128 D N 1.301 121.944 120.400 0.405 0.000 2.738 128 D HA 0.402 nan 4.640 nan 0.000 0.237 128 D C -1.722 174.683 176.300 0.175 0.000 1.123 128 D CA -0.538 53.630 54.000 0.280 0.000 0.856 128 D CB 4.170 45.202 40.800 0.386 0.000 1.552 128 D HN -0.145 8.488 8.370 0.438 0.000 0.480 129 T N 3.299 117.849 114.554 -0.006 0.000 2.812 129 T HA 0.712 nan 4.350 nan 0.000 0.282 129 T C -1.602 173.064 174.700 -0.057 0.000 0.990 129 T CA -0.539 61.611 62.100 0.084 0.000 0.960 129 T CB 1.662 70.606 68.868 0.127 0.000 0.948 129 T HN 0.254 8.760 8.240 -0.078 -0.312 0.438 130 F N 5.461 125.543 119.950 0.221 0.000 2.469 130 F HA 0.569 nan 4.527 nan 0.000 0.332 130 F C -0.791 175.211 175.800 0.336 0.000 1.103 130 F CA -1.551 56.609 58.000 0.266 0.000 0.979 130 F CB 2.977 42.105 39.000 0.213 0.000 1.137 130 F HN 0.432 9.021 8.300 0.483 0.000 0.463 131 T N 5.101 119.815 114.554 0.266 0.000 2.856 131 T HA 0.467 nan 4.350 nan 0.000 0.283 131 T C -1.711 172.676 174.700 -0.523 0.000 1.008 131 T CA -0.868 61.209 62.100 -0.038 0.000 0.997 131 T CB 2.044 70.875 68.868 -0.061 0.000 0.992 131 T HN 0.624 8.922 8.240 0.097 0.000 0.454 132 K N 5.552 125.597 120.400 -0.592 0.000 2.174 132 K HA 0.415 nan 4.320 nan 0.000 0.275 132 K C -0.916 175.340 176.600 -0.573 0.000 1.015 132 K CA -0.023 55.642 56.287 -1.035 0.000 0.933 132 K CB 0.917 32.547 32.500 -1.450 0.000 1.025 132 K HN 0.025 8.068 8.250 -0.346 0.000 0.463 133 V N 6.048 125.698 119.914 -0.439 0.000 3.539 133 V HA 0.224 nan 4.120 nan 0.000 0.262 133 V C -0.692 175.330 176.094 -0.120 0.000 1.381 133 V CA 0.258 62.500 62.300 -0.098 0.000 1.060 133 V CB 1.857 33.818 31.823 0.230 0.000 0.842 133 V HN 0.589 8.427 8.190 -0.586 0.000 0.445 134 K N -1.232 119.040 120.400 -0.213 0.000 2.551 134 K HA 0.496 nan 4.320 nan 0.000 0.269 134 K C -2.608 173.851 176.600 -0.234 0.000 0.949 134 K CA -2.325 53.861 56.287 -0.169 0.000 0.849 134 K CB 2.907 35.338 32.500 -0.115 0.000 1.411 134 K HN -0.579 7.469 8.250 -0.337 0.000 0.432 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.002 63.100 -0.163 0.000 0.800 135 P CB 0.000 31.626 31.700 -0.123 0.000 0.726