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 1hy2_1_C 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 0.000 177.600 177.584 0.026 0.000 1.274 13 A CA 0.000 52.103 52.037 0.110 0.000 0.836 13 A CB 0.000 19.066 19.000 0.109 0.000 0.831 14 E N 1.969 122.197 120.200 0.046 0.000 2.268 14 E HA -0.029 4.322 4.350 0.002 0.000 0.195 14 E C 1.515 178.050 176.600 -0.108 0.000 0.995 14 E CA 1.216 57.569 56.400 -0.078 0.000 0.836 14 E CB -0.003 29.718 29.700 0.035 0.000 0.763 14 E HN 0.840 nan 8.360 nan 0.000 0.491 15 A N 1.763 124.556 122.820 -0.045 0.000 1.933 15 A HA -0.036 4.286 4.320 0.002 0.000 0.218 15 A C 2.465 180.015 177.584 -0.058 0.000 1.175 15 A CA 1.571 53.585 52.037 -0.038 0.000 0.628 15 A CB -1.083 17.917 19.000 -0.001 0.000 0.814 15 A HN 0.432 nan 8.150 nan 0.000 0.444 16 G N -0.381 108.372 108.800 -0.078 0.000 2.403 16 G HA2 -0.051 3.910 3.960 0.002 0.000 0.216 16 G HA3 -0.051 3.910 3.960 0.002 0.000 0.216 16 G C 1.499 176.241 174.900 -0.264 0.000 1.154 16 G CA 0.990 46.037 45.100 -0.089 0.000 0.784 16 G HN 0.465 nan 8.290 nan 0.000 0.538 17 I N 0.847 121.149 120.570 -0.447 0.000 2.400 17 I HA -0.021 4.150 4.170 0.002 0.000 0.248 17 I C 1.053 177.140 176.117 -0.049 0.000 1.109 17 I CA 0.321 61.397 61.300 -0.373 0.000 1.425 17 I CB -0.606 37.017 38.000 -0.627 0.000 1.094 17 I HN -0.064 nan 8.210 nan 0.000 0.425 18 T N 1.996 116.469 114.554 -0.135 0.000 2.905 18 T HA 0.356 4.708 4.350 0.002 0.000 0.299 18 T C 0.312 174.975 174.700 -0.062 0.000 1.024 18 T CA 0.892 62.939 62.100 -0.089 0.000 1.151 18 T CB 0.482 69.290 68.868 -0.099 0.000 0.987 18 T HN 0.702 nan 8.240 nan 0.000 0.535 19 G N 2.444 111.196 108.800 -0.081 0.000 2.320 19 G HA2 0.256 4.218 3.960 0.002 0.000 0.274 19 G HA3 0.256 4.218 3.960 0.002 0.000 0.274 19 G C -0.916 173.803 174.900 -0.302 0.000 1.324 19 G CA -0.918 44.060 45.100 -0.204 0.000 0.957 19 G HN 0.704 nan 8.290 nan 0.000 0.481 20 T N 0.599 114.851 114.554 -0.503 0.000 2.795 20 T HA 0.613 4.964 4.350 0.002 0.000 0.282 20 T C -1.168 172.928 174.700 -1.008 0.000 0.980 20 T CA 0.215 61.929 62.100 -0.644 0.000 1.012 20 T CB 0.967 69.517 68.868 -0.529 0.000 0.936 20 T HN 0.461 nan 8.240 nan 0.000 0.457 21 W N 2.028 122.690 121.300 -1.063 0.000 2.819 21 W HA 0.621 5.281 4.660 0.000 0.000 0.337 21 W C -1.199 174.863 176.519 -0.761 0.000 1.077 21 W CA -0.904 55.910 57.345 -0.885 0.000 1.226 21 W CB 1.240 29.982 29.460 -1.196 0.000 1.419 21 W HN 0.580 nan 8.180 nan 0.000 0.502 22 Y N 2.669 123.092 120.300 0.205 0.000 2.446 22 Y HA 0.344 4.894 4.550 0.001 0.000 0.345 22 Y C 0.532 176.586 175.900 0.256 0.000 0.984 22 Y CA -1.217 57.000 58.100 0.195 0.000 1.058 22 Y CB 1.293 39.786 38.460 0.056 0.000 1.220 22 Y HN 0.438 nan 8.280 nan 0.000 0.455 23 N N 0.456 119.307 118.700 0.252 0.000 2.643 23 N HA 0.203 4.944 4.740 0.002 0.000 0.305 23 N C 0.365 175.893 175.510 0.031 0.000 1.283 23 N CA -0.480 52.510 53.050 -0.100 0.000 0.946 23 N CB 0.559 38.734 38.487 -0.520 0.000 1.149 23 N HN 0.572 nan 8.380 nan 0.000 0.600 24 Q N -0.941 118.858 119.800 -0.002 0.000 2.137 24 Q HA 0.272 4.613 4.340 0.002 0.000 0.198 24 Q C 1.448 177.481 176.000 0.055 0.000 0.960 24 Q CA 1.034 56.865 55.803 0.046 0.000 0.847 24 Q CB -0.434 28.340 28.738 0.060 0.000 0.915 24 Q HN 0.558 nan 8.270 nan 0.000 0.448 25 L N -1.058 120.203 121.223 0.063 0.000 2.549 25 L HA 0.104 4.445 4.340 0.002 0.000 0.229 25 L C 1.375 178.293 176.870 0.079 0.000 1.158 25 L CA 1.414 56.298 54.840 0.074 0.000 0.842 25 L CB -0.517 41.597 42.059 0.091 0.000 0.952 25 L HN 0.385 nan 8.230 nan 0.000 0.452 26 G N -1.660 107.194 108.800 0.091 0.000 2.176 26 G HA2 -0.266 3.695 3.960 0.002 0.000 0.232 26 G HA3 -0.266 3.695 3.960 0.002 0.000 0.232 26 G C 0.489 175.465 174.900 0.127 0.000 0.986 26 G CA 0.279 45.437 45.100 0.096 0.000 0.643 26 G HN 0.517 nan 8.290 nan 0.000 0.522 27 S N -0.326 115.462 115.700 0.147 0.000 2.614 27 S HA 0.747 5.218 4.470 0.002 0.000 0.265 27 S C 0.024 174.673 174.600 0.081 0.000 1.303 27 S CA 0.680 58.949 58.200 0.115 0.000 1.000 27 S CB 2.084 65.404 63.200 0.201 0.000 0.935 27 S HN 0.694 nan 8.310 nan 0.000 0.551 28 T N 2.050 116.541 114.554 -0.105 0.000 2.909 28 T HA 0.658 5.010 4.350 0.002 0.000 0.299 28 T C -1.226 173.298 174.700 -0.293 0.000 1.073 28 T CA -0.530 61.470 62.100 -0.167 0.000 0.999 28 T CB 0.972 69.776 68.868 -0.106 0.000 1.098 28 T HN 0.769 nan 8.240 nan 0.000 0.477 29 F N 1.342 121.052 119.950 -0.399 0.000 2.588 29 F HA 0.777 5.304 4.527 0.000 0.000 0.314 29 F C -1.975 173.641 175.800 -0.307 0.000 1.134 29 F CA -1.493 56.271 58.000 -0.394 0.000 0.961 29 F CB 0.734 39.448 39.000 -0.476 0.000 1.239 29 F HN 0.418 nan 8.300 nan 0.000 0.448 30 I N 5.540 126.092 120.570 -0.031 0.000 2.339 30 I HA 0.637 4.809 4.170 0.002 0.000 0.290 30 I C -0.822 175.297 176.117 0.004 0.000 0.994 30 I CA -1.242 60.002 61.300 -0.095 0.000 1.191 30 I CB 1.588 39.523 38.000 -0.107 0.000 1.343 30 I HN 0.684 nan 8.210 nan 0.000 0.458 31 V N 5.309 125.219 119.914 -0.006 0.000 2.962 31 V HA 0.607 4.729 4.120 0.002 0.000 0.313 31 V C -0.520 175.524 176.094 -0.083 0.000 1.099 31 V CA -0.032 62.238 62.300 -0.049 0.000 0.971 31 V CB 2.736 34.519 31.823 -0.066 0.000 1.028 31 V HN 0.779 nan 8.190 nan 0.000 0.430 32 T N 4.809 119.302 114.554 -0.100 0.000 2.812 32 T HA 0.713 5.064 4.350 0.002 0.000 0.282 32 T C -0.444 174.190 174.700 -0.110 0.000 0.990 32 T CA 0.032 62.077 62.100 -0.091 0.000 0.960 32 T CB 1.383 70.216 68.868 -0.059 0.000 0.948 32 T HN 1.103 nan 8.240 nan 0.000 0.438 33 A N 2.797 125.530 122.820 -0.145 0.000 2.253 33 A HA 0.729 5.050 4.320 0.002 0.000 0.316 33 A C 0.791 178.399 177.584 0.039 0.000 1.327 33 A CA -0.639 51.294 52.037 -0.173 0.000 0.917 33 A CB 0.112 18.779 19.000 -0.554 0.000 1.162 33 A HN 0.938 nan 8.150 nan 0.000 0.535 34 G N 0.688 109.575 108.800 0.144 0.000 2.527 34 G HA2 0.454 4.416 3.960 0.002 0.000 0.248 34 G HA3 0.454 4.416 3.960 0.002 0.000 0.248 34 G C 1.051 176.055 174.900 0.173 0.000 1.231 34 G CA 0.108 45.282 45.100 0.122 0.000 0.838 34 G HN 1.327 nan 8.290 nan 0.000 0.570 35 A N 0.681 123.558 122.820 0.095 0.000 2.178 35 A HA -0.038 4.283 4.320 0.002 0.000 0.218 35 A C 1.819 179.416 177.584 0.022 0.000 1.157 35 A CA 1.851 53.932 52.037 0.073 0.000 0.689 35 A CB -0.139 18.886 19.000 0.040 0.000 0.787 35 A HN 0.674 nan 8.150 nan 0.000 0.465 36 D N -2.453 117.956 120.400 0.015 0.000 2.339 36 D HA 0.247 4.888 4.640 0.002 0.000 0.217 36 D C 1.132 177.376 176.300 -0.093 0.000 1.050 36 D CA 0.927 54.909 54.000 -0.030 0.000 0.856 36 D CB -0.368 40.426 40.800 -0.010 0.000 0.922 36 D HN 0.732 nan 8.370 nan 0.000 0.518 37 G N -0.263 108.454 108.800 -0.138 0.000 2.163 37 G HA2 -0.053 3.908 3.960 0.002 0.000 0.213 37 G HA3 -0.053 3.908 3.960 0.002 0.000 0.213 37 G C 0.362 175.255 174.900 -0.012 0.000 0.991 37 G CA 0.029 44.903 45.100 -0.377 0.000 0.653 37 G HN 0.766 nan 8.290 nan 0.000 0.518 38 A N 0.063 122.961 122.820 0.130 0.000 2.304 38 A HA 0.858 5.180 4.320 0.002 0.000 0.301 38 A C 0.056 177.751 177.584 0.185 0.000 1.132 38 A CA -0.268 51.852 52.037 0.138 0.000 0.819 38 A CB 0.775 19.815 19.000 0.067 0.000 1.094 38 A HN 0.795 nan 8.150 nan 0.000 0.492 39 L N 1.216 122.504 121.223 0.107 0.000 2.362 39 L HA 0.669 5.011 4.340 0.002 0.000 0.275 39 L C 0.044 176.890 176.870 -0.039 0.000 0.998 39 L CA -0.354 54.487 54.840 0.001 0.000 0.820 39 L CB 2.217 44.254 42.059 -0.038 0.000 1.270 39 L HN 0.793 nan 8.230 nan 0.000 0.415 40 T N 1.405 115.914 114.554 -0.075 0.000 2.916 40 T HA 0.867 5.219 4.350 0.002 0.000 0.305 40 T C -0.421 174.221 174.700 -0.096 0.000 1.119 40 T CA 0.186 62.244 62.100 -0.070 0.000 1.008 40 T CB 1.986 70.833 68.868 -0.035 0.000 1.129 40 T HN 0.944 nan 8.240 nan 0.000 0.480 41 G N 1.782 110.528 108.800 -0.090 0.000 2.399 41 G HA2 0.490 4.452 3.960 0.002 0.000 0.256 41 G HA3 0.490 4.452 3.960 0.002 0.000 0.256 41 G C -1.274 173.597 174.900 -0.049 0.000 1.236 41 G CA -0.251 44.804 45.100 -0.076 0.000 0.914 41 G HN 0.887 nan 8.290 nan 0.000 0.482 42 T N -0.342 114.200 114.554 -0.021 0.000 2.909 42 T HA 0.587 4.939 4.350 0.002 0.000 0.299 42 T C -1.930 172.832 174.700 0.102 0.000 1.073 42 T CA -0.244 61.879 62.100 0.039 0.000 0.999 42 T CB 2.121 71.007 68.868 0.030 0.000 1.098 42 T HN 0.614 nan 8.240 nan 0.000 0.477 43 Y N 2.639 122.972 120.300 0.055 0.000 2.341 43 Y HA 0.547 5.096 4.550 -0.001 0.000 0.338 43 Y C 0.085 176.145 175.900 0.266 0.000 0.965 43 Y CA -0.620 57.564 58.100 0.140 0.000 1.108 43 Y CB 0.898 39.411 38.460 0.088 0.000 1.180 43 Y HN 0.802 nan 8.280 nan 0.000 0.458 44 E N 2.003 122.222 120.200 0.033 0.000 2.450 44 E HA 0.647 4.999 4.350 0.002 0.000 0.272 44 E C -0.958 175.690 176.600 0.079 0.000 0.967 44 E CA -1.178 55.308 56.400 0.144 0.000 0.818 44 E CB 1.442 31.182 29.700 0.066 0.000 1.401 44 E HN 0.481 nan 8.360 nan 0.000 0.450 45 S N -0.190 115.585 115.700 0.125 0.000 2.623 45 S HA 0.584 5.056 4.470 0.002 0.000 0.278 45 S C 1.282 175.924 174.600 0.071 0.000 1.148 45 S CA -0.152 58.112 58.200 0.107 0.000 1.028 45 S CB 0.781 64.046 63.200 0.109 0.000 1.145 45 S HN 0.752 nan 8.310 nan 0.000 0.523 46 A N 0.522 123.384 122.820 0.070 0.000 1.829 46 A HA -0.043 4.279 4.320 0.002 0.000 0.216 46 A C 2.388 180.000 177.584 0.047 0.000 1.207 46 A CA 1.928 54.003 52.037 0.063 0.000 0.622 46 A CB -1.705 17.322 19.000 0.045 0.000 0.846 46 A HN 1.247 nan 8.150 nan 0.000 0.447 47 V N 0.029 119.961 119.914 0.029 0.000 2.380 47 V HA 0.059 4.181 4.120 0.002 0.000 0.251 47 V C 1.412 177.513 176.094 0.011 0.000 1.063 47 V CA 2.480 64.789 62.300 0.014 0.000 1.055 47 V CB -1.344 30.481 31.823 0.003 0.000 0.657 47 V HN 2.004 nan 8.190 nan 0.000 0.455 48 G N 2.174 110.984 108.800 0.015 0.000 2.462 48 G HA2 -0.230 3.732 3.960 0.002 0.000 0.283 48 G HA3 -0.230 3.732 3.960 0.002 0.000 0.283 48 G C -0.312 174.577 174.900 -0.019 0.000 1.043 48 G CA 0.383 45.486 45.100 0.006 0.000 1.300 48 G HN 1.127 nan 8.290 nan 0.000 0.518 49 N N -0.190 118.486 118.700 -0.041 0.000 2.272 49 N HA 0.687 5.428 4.740 0.002 0.000 0.305 49 N C 1.335 176.760 175.510 -0.143 0.000 1.103 49 N CA -0.304 52.696 53.050 -0.083 0.000 0.791 49 N CB 1.645 40.076 38.487 -0.093 0.000 1.356 49 N HN 0.783 nan 8.380 nan 0.000 0.486 50 A N 1.306 124.023 122.820 -0.172 0.000 2.038 50 A HA -0.308 4.014 4.320 0.002 0.000 0.224 50 A C 1.625 178.932 177.584 -0.461 0.000 1.190 50 A CA 2.120 54.018 52.037 -0.230 0.000 0.668 50 A CB -0.730 18.162 19.000 -0.180 0.000 0.820 50 A HN 0.823 nan 8.150 nan 0.000 0.474 51 E N -0.177 119.664 120.200 -0.599 0.000 2.152 51 E HA -0.057 4.294 4.350 0.002 0.000 0.192 51 E C 2.045 178.495 176.600 -0.250 0.000 0.983 51 E CA 1.254 57.290 56.400 -0.607 0.000 0.818 51 E CB -0.143 29.291 29.700 -0.443 0.000 0.758 51 E HN 0.788 nan 8.360 nan 0.000 0.467 52 S N 0.326 115.944 115.700 -0.137 0.000 2.572 52 S HA 0.114 4.585 4.470 0.002 0.000 0.228 52 S C 0.519 175.157 174.600 0.064 0.000 0.963 52 S CA -0.712 57.524 58.200 0.059 0.000 0.939 52 S CB -0.235 63.044 63.200 0.131 0.000 0.804 52 S HN 0.153 nan 8.310 nan 0.000 0.480 53 R N 0.101 120.504 120.500 -0.163 0.000 2.297 53 R HA 0.598 4.940 4.340 0.002 0.000 0.308 53 R C -1.670 174.458 176.300 -0.287 0.000 1.029 53 R CA -0.550 55.510 56.100 -0.067 0.000 0.929 53 R CB 0.370 30.642 30.300 -0.047 0.000 1.046 53 R HN 0.274 nan 8.270 nan 0.000 0.461 54 Y N 1.168 121.570 120.300 0.171 0.000 2.477 54 Y HA 0.286 4.837 4.550 0.001 0.000 0.347 54 Y C -0.058 175.859 175.900 0.028 0.000 0.981 54 Y CA -1.219 56.940 58.100 0.098 0.000 1.033 54 Y CB 2.165 40.666 38.460 0.067 0.000 1.245 54 Y HN 0.290 nan 8.280 nan 0.000 0.455 55 V N 4.574 124.563 119.914 0.125 0.000 2.655 55 V HA 0.196 4.317 4.120 0.002 0.000 0.300 55 V C -0.260 175.834 176.094 -0.000 0.000 1.044 55 V CA -0.091 62.235 62.300 0.043 0.000 1.095 55 V CB 0.479 32.315 31.823 0.021 0.000 0.952 55 V HN 0.561 nan 8.190 nan 0.000 0.485 56 L N 3.178 124.384 121.223 -0.029 0.000 2.401 56 L HA 0.978 5.319 4.340 0.002 0.000 0.266 56 L C -0.556 176.284 176.870 -0.051 0.000 0.991 56 L CA -0.154 54.653 54.840 -0.056 0.000 0.818 56 L CB 2.325 44.291 42.059 -0.156 0.000 1.321 56 L HN 0.534 nan 8.230 nan 0.000 0.413 57 T N 1.205 115.763 114.554 0.006 0.000 2.933 57 T HA 0.917 5.269 4.350 0.002 0.000 0.305 57 T C -0.474 174.279 174.700 0.090 0.000 1.092 57 T CA 0.179 62.290 62.100 0.019 0.000 1.008 57 T CB 1.364 70.240 68.868 0.014 0.000 1.102 57 T HN 1.361 nan 8.240 nan 0.000 0.469 58 G N 2.803 111.656 108.800 0.089 0.000 2.561 58 G HA2 0.701 4.663 3.960 0.002 0.000 0.310 58 G HA3 0.701 4.663 3.960 0.002 0.000 0.310 58 G C -1.983 172.996 174.900 0.131 0.000 1.292 58 G CA -0.755 44.433 45.100 0.148 0.000 0.811 58 G HN 0.699 nan 8.290 nan 0.000 0.482 59 R N -1.147 119.451 120.500 0.163 0.000 2.774 59 R HA 0.633 4.975 4.340 0.002 0.000 0.272 59 R C -1.636 174.811 176.300 0.245 0.000 1.000 59 R CA -0.664 55.533 56.100 0.161 0.000 0.906 59 R CB 1.774 32.120 30.300 0.076 0.000 1.227 59 R HN 0.907 nan 8.270 nan 0.000 0.468 60 Y N -2.241 118.079 120.300 0.034 0.000 2.625 60 Y HA 0.407 4.959 4.550 0.003 0.000 0.338 60 Y C -0.898 175.021 175.900 0.033 0.000 1.123 60 Y CA -1.590 56.534 58.100 0.040 0.000 1.046 60 Y CB 1.033 39.508 38.460 0.026 0.000 1.299 60 Y HN 0.431 nan 8.280 nan 0.000 0.464 61 D N 1.582 121.965 120.400 -0.029 0.000 2.348 61 D HA 0.113 4.754 4.640 0.002 0.000 0.259 61 D C 0.847 177.007 176.300 -0.234 0.000 1.296 61 D CA 0.683 54.616 54.000 -0.113 0.000 0.931 61 D CB 0.827 41.648 40.800 0.035 0.000 1.067 61 D HN 0.695 nan 8.370 nan 0.000 0.503 62 S N 2.397 117.813 115.700 -0.473 0.000 2.561 62 S HA 0.113 4.585 4.470 0.002 0.000 0.225 62 S C 0.905 175.462 174.600 -0.072 0.000 0.977 62 S CA 0.051 58.028 58.200 -0.372 0.000 0.926 62 S CB 0.266 63.219 63.200 -0.411 0.000 0.769 62 S HN 0.449 nan 8.310 nan 0.000 0.533 63 A N 2.587 125.380 122.820 -0.045 0.000 3.216 63 A HA 0.565 4.887 4.320 0.002 0.000 0.321 63 A C -2.455 175.145 177.584 0.027 0.000 1.042 63 A CA -1.338 50.702 52.037 0.005 0.000 0.838 63 A CB 0.432 19.426 19.000 -0.010 0.000 1.136 63 A HN 0.384 nan 8.150 nan 0.000 0.483 64 P HA 0.379 nan 4.420 nan 0.000 0.272 64 P C 0.251 177.586 177.300 0.060 0.000 1.240 64 P CA 0.006 63.151 63.100 0.074 0.000 0.791 64 P CB 0.870 32.643 31.700 0.122 0.000 0.978 65 A N 1.157 124.009 122.820 0.054 0.000 2.477 65 A HA 0.309 4.630 4.320 0.002 0.000 0.246 65 A C 1.137 178.750 177.584 0.048 0.000 1.078 65 A CA 0.108 52.170 52.037 0.043 0.000 0.770 65 A CB -0.611 18.412 19.000 0.037 0.000 1.011 65 A HN 0.622 nan 8.150 nan 0.000 0.494 66 T N -1.001 113.578 114.554 0.041 0.000 3.284 66 T HA 0.276 4.627 4.350 0.002 0.000 0.249 66 T C -0.173 174.547 174.700 0.034 0.000 0.944 66 T CA 0.281 62.406 62.100 0.042 0.000 0.919 66 T CB -0.578 68.312 68.868 0.038 0.000 1.089 66 T HN 0.653 nan 8.240 nan 0.000 0.576 67 D N -0.610 119.810 120.400 0.032 0.000 2.462 67 D HA 0.352 4.993 4.640 0.002 0.000 0.221 67 D C 1.550 177.865 176.300 0.025 0.000 1.173 67 D CA -0.089 53.927 54.000 0.026 0.000 0.831 67 D CB -0.260 40.554 40.800 0.023 0.000 1.001 67 D HN 0.448 nan 8.370 nan 0.000 0.499 68 G N -0.457 108.360 108.800 0.028 0.000 2.176 68 G HA2 -0.271 3.690 3.960 0.002 0.000 0.232 68 G HA3 -0.271 3.690 3.960 0.002 0.000 0.232 68 G C 0.468 175.381 174.900 0.022 0.000 0.986 68 G CA 0.094 45.208 45.100 0.023 0.000 0.643 68 G HN 0.391 nan 8.290 nan 0.000 0.522 69 S N 0.463 116.181 115.700 0.029 0.000 2.600 69 S HA 0.558 5.030 4.470 0.002 0.000 0.265 69 S C 1.186 175.809 174.600 0.039 0.000 1.325 69 S CA 0.170 58.389 58.200 0.032 0.000 1.002 69 S CB 1.191 64.414 63.200 0.037 0.000 0.921 69 S HN 1.244 nan 8.310 nan 0.000 0.554 70 G N 0.427 109.250 108.800 0.039 0.000 2.621 70 G HA2 0.429 4.391 3.960 0.002 0.000 0.271 70 G HA3 0.429 4.391 3.960 0.002 0.000 0.271 70 G C -0.721 174.243 174.900 0.107 0.000 1.236 70 G CA -0.475 44.653 45.100 0.047 0.000 0.958 70 G HN 0.572 nan 8.290 nan 0.000 0.512 71 T N 0.761 115.421 114.554 0.177 0.000 2.756 71 T HA 0.554 4.906 4.350 0.002 0.000 0.290 71 T C 0.533 175.363 174.700 0.217 0.000 0.985 71 T CA -0.029 62.213 62.100 0.237 0.000 0.955 71 T CB 1.121 70.213 68.868 0.373 0.000 0.930 71 T HN 0.804 nan 8.240 nan 0.000 0.451 72 A N 4.523 127.444 122.820 0.169 0.000 2.425 72 A HA 0.766 5.088 4.320 0.002 0.000 0.249 72 A C 0.094 177.792 177.584 0.190 0.000 1.084 72 A CA -0.415 51.712 52.037 0.150 0.000 0.781 72 A CB -0.113 18.948 19.000 0.102 0.000 1.019 72 A HN 0.977 nan 8.150 nan 0.000 0.490 73 L N -0.789 120.546 121.223 0.186 0.000 2.892 73 L HA 1.008 5.349 4.340 0.002 0.000 0.269 73 L C -0.328 176.660 176.870 0.197 0.000 1.058 73 L CA -0.563 54.413 54.840 0.226 0.000 0.923 73 L CB 1.547 43.765 42.059 0.265 0.000 1.518 73 L HN 1.265 nan 8.230 nan 0.000 0.402 74 G N -0.568 108.377 108.800 0.242 0.000 2.579 74 G HA2 0.592 4.554 3.960 0.002 0.000 0.292 74 G HA3 0.592 4.554 3.960 0.002 0.000 0.292 74 G C -2.503 172.570 174.900 0.289 0.000 1.484 74 G CA -0.107 45.086 45.100 0.154 0.000 0.813 74 G HN 1.374 nan 8.290 nan 0.000 0.515 75 W N -0.509 120.807 121.300 0.027 0.000 3.025 75 W HA 0.820 5.480 4.660 -0.000 0.000 0.343 75 W C -1.030 175.522 176.519 0.055 0.000 1.246 75 W CA -1.225 56.103 57.345 -0.028 0.000 1.178 75 W CB 1.032 30.380 29.460 -0.188 0.000 1.463 75 W HN 0.618 nan 8.180 nan 0.000 0.578 76 T N 1.596 116.277 114.554 0.212 0.000 2.893 76 T HA 0.647 4.998 4.350 0.002 0.000 0.291 76 T C -1.559 173.175 174.700 0.057 0.000 1.028 76 T CA -0.672 61.475 62.100 0.077 0.000 0.995 76 T CB 1.918 70.784 68.868 -0.003 0.000 1.051 76 T HN 0.459 nan 8.240 nan 0.000 0.470 77 V N 2.009 121.855 119.914 -0.113 0.000 2.482 77 V HA 0.708 4.830 4.120 0.002 0.000 0.295 77 V C -0.243 175.420 176.094 -0.719 0.000 1.026 77 V CA -0.943 61.098 62.300 -0.431 0.000 0.856 77 V CB 1.553 32.925 31.823 -0.751 0.000 1.001 77 V HN 1.117 nan 8.190 nan 0.000 0.424 78 A N 4.205 126.727 122.820 -0.496 0.000 2.274 78 A HA 0.580 4.902 4.320 0.002 0.000 0.309 78 A C -0.510 176.806 177.584 -0.448 0.000 1.226 78 A CA -0.439 51.364 52.037 -0.389 0.000 0.853 78 A CB 0.223 19.136 19.000 -0.144 0.000 1.146 78 A HN 0.927 nan 8.150 nan 0.000 0.518 79 W N 2.743 123.947 121.300 -0.159 0.000 1.303 79 W HA 0.329 4.999 4.660 0.017 0.000 0.478 79 W C 0.772 177.273 176.519 -0.029 0.000 0.604 79 W CA 0.098 57.246 57.345 -0.329 0.000 2.319 79 W CB -0.005 29.212 29.460 -0.405 0.000 1.443 79 W HN 0.619 nan 8.180 nan 0.000 0.249 80 K N 2.839 123.434 120.400 0.325 0.000 2.507 80 K HA 0.263 4.585 4.320 0.002 0.000 0.251 80 K C -0.609 176.182 176.600 0.319 0.000 0.943 80 K CA -0.558 55.906 56.287 0.294 0.000 0.794 80 K CB 0.971 33.531 32.500 0.100 0.000 1.188 80 K HN 0.198 nan 8.250 nan 0.000 0.428 81 N N 1.429 120.261 118.700 0.220 0.000 3.387 81 N HA 0.234 4.975 4.740 0.002 0.000 0.322 81 N C -0.186 175.336 175.510 0.020 0.000 1.588 81 N CA -0.756 52.329 53.050 0.059 0.000 0.778 81 N CB 0.053 38.458 38.487 -0.138 0.000 1.883 81 N HN 0.391 nan 8.380 nan 0.000 0.628 82 N N -1.128 117.533 118.700 -0.065 0.000 2.550 82 N HA -0.005 4.737 4.740 0.002 0.000 0.186 82 N C 0.033 175.268 175.510 -0.459 0.000 1.110 82 N CA 0.879 53.756 53.050 -0.289 0.000 0.912 82 N CB -0.232 37.977 38.487 -0.463 0.000 0.968 82 N HN 0.503 nan 8.380 nan 0.000 0.448 83 Y N -0.285 120.004 120.300 -0.020 0.000 2.535 83 Y HA 0.346 4.898 4.550 0.004 0.000 0.264 83 Y C 0.742 176.661 175.900 0.031 0.000 1.087 83 Y CA -0.165 57.935 58.100 -0.000 0.000 1.285 83 Y CB 0.644 39.095 38.460 -0.015 0.000 1.200 83 Y HN -0.190 nan 8.280 nan 0.000 0.514 84 R N -0.271 120.352 120.500 0.205 0.000 2.781 84 R HA 0.428 4.770 4.340 0.002 0.000 0.269 84 R C -1.664 174.729 176.300 0.155 0.000 1.025 84 R CA -0.995 55.209 56.100 0.174 0.000 0.914 84 R CB 1.302 31.733 30.300 0.219 0.000 1.236 84 R HN -0.183 nan 8.270 nan 0.000 0.465 85 N N -0.038 118.692 118.700 0.050 0.000 2.572 85 N HA 0.277 5.018 4.740 0.002 0.000 0.287 85 N C -1.126 174.225 175.510 -0.265 0.000 1.136 85 N CA -0.246 52.735 53.050 -0.115 0.000 0.900 85 N CB 2.130 40.446 38.487 -0.285 0.000 1.484 85 N HN 0.731 nan 8.380 nan 0.000 0.526 86 A N 2.234 124.988 122.820 -0.109 0.000 2.275 86 A HA 0.145 4.466 4.320 0.002 0.000 0.212 86 A C 0.054 177.639 177.584 0.001 0.000 1.201 86 A CA 0.085 52.092 52.037 -0.050 0.000 0.843 86 A CB -0.558 18.426 19.000 -0.028 0.000 0.873 86 A HN 0.794 nan 8.150 nan 0.000 0.492 87 H N 0.556 119.682 119.070 0.093 0.000 2.591 87 H HA -0.152 4.405 4.556 0.002 0.000 0.325 87 H C 0.038 175.404 175.328 0.064 0.000 1.096 87 H CA 1.008 57.095 56.048 0.066 0.000 1.108 87 H CB -2.037 27.749 29.762 0.039 0.000 1.590 87 H HN 0.835 nan 8.280 nan 0.000 0.399 88 S N -1.654 114.140 115.700 0.157 0.000 2.615 88 S HA 0.872 5.343 4.470 0.002 0.000 0.268 88 S C -0.930 173.784 174.600 0.190 0.000 1.146 88 S CA -0.542 57.755 58.200 0.160 0.000 0.818 88 S CB 2.717 66.004 63.200 0.145 0.000 1.111 88 S HN 1.001 nan 8.310 nan 0.000 0.465 89 A N 0.603 123.492 122.820 0.115 0.000 2.520 89 A HA 0.869 5.191 4.320 0.002 0.000 0.298 89 A C -0.666 176.898 177.584 -0.033 0.000 1.051 89 A CA -0.724 51.286 52.037 -0.045 0.000 0.690 89 A CB 1.793 20.741 19.000 -0.088 0.000 1.281 89 A HN 0.895 nan 8.150 nan 0.000 0.402 90 T N 1.913 116.373 114.554 -0.157 0.000 2.841 90 T HA 0.721 5.072 4.350 0.002 0.000 0.283 90 T C -0.137 174.321 174.700 -0.404 0.000 1.000 90 T CA -0.112 61.804 62.100 -0.308 0.000 0.977 90 T CB 1.465 70.022 68.868 -0.518 0.000 0.979 90 T HN 1.056 nan 8.240 nan 0.000 0.446 91 T N 0.130 114.447 114.554 -0.395 0.000 2.841 91 T HA 0.637 4.988 4.350 0.002 0.000 0.283 91 T C -1.066 173.394 174.700 -0.399 0.000 1.000 91 T CA -0.864 61.067 62.100 -0.282 0.000 0.977 91 T CB 1.245 70.023 68.868 -0.150 0.000 0.979 91 T HN 0.542 nan 8.240 nan 0.000 0.446 92 W N 1.709 122.648 121.300 -0.602 0.000 2.529 92 W HA 0.589 5.248 4.660 -0.002 0.000 0.321 92 W C -0.014 176.185 176.519 -0.534 0.000 1.047 92 W CA -0.821 56.134 57.345 -0.649 0.000 1.216 92 W CB 2.265 30.857 29.460 -1.448 0.000 1.357 92 W HN 0.720 nan 8.180 nan 0.000 0.489 93 S N 1.958 117.626 115.700 -0.054 0.000 2.561 93 S HA 0.874 5.346 4.470 0.002 0.000 0.303 93 S C -0.136 174.497 174.600 0.055 0.000 1.110 93 S CA -0.002 58.190 58.200 -0.014 0.000 1.034 93 S CB 1.352 64.545 63.200 -0.012 0.000 1.010 93 S HN 0.763 nan 8.310 nan 0.000 0.482 94 G N 2.757 111.610 108.800 0.088 0.000 2.435 94 G HA2 0.511 4.472 3.960 0.002 0.000 0.296 94 G HA3 0.511 4.472 3.960 0.002 0.000 0.296 94 G C -2.080 172.905 174.900 0.143 0.000 1.240 94 G CA -0.588 44.589 45.100 0.128 0.000 0.872 94 G HN 0.894 nan 8.290 nan 0.000 0.480 95 Q N -1.282 118.611 119.800 0.154 0.000 2.379 95 Q HA 0.635 4.976 4.340 0.002 0.000 0.278 95 Q C -1.914 174.187 176.000 0.168 0.000 1.068 95 Q CA -1.065 54.831 55.803 0.156 0.000 0.816 95 Q CB 2.652 31.458 28.738 0.114 0.000 1.387 95 Q HN 0.810 nan 8.270 nan 0.000 0.413 96 Y N 1.544 121.875 120.300 0.052 0.000 2.308 96 Y HA 0.585 5.136 4.550 0.002 0.000 0.329 96 Y C -1.491 174.451 175.900 0.071 0.000 1.111 96 Y CA -0.575 57.536 58.100 0.017 0.000 1.179 96 Y CB 1.493 39.938 38.460 -0.025 0.000 1.201 96 Y HN 0.487 nan 8.280 nan 0.000 0.483 97 V N 7.038 126.540 119.914 -0.687 0.000 2.443 97 V HA 0.530 4.651 4.120 0.002 0.000 0.293 97 V C 0.531 176.172 176.094 -0.755 0.000 1.021 97 V CA -0.472 61.485 62.300 -0.572 0.000 0.848 97 V CB 0.952 32.663 31.823 -0.187 0.000 0.998 97 V HN 1.101 nan 8.190 nan 0.000 0.424 98 G N 2.431 110.796 108.800 -0.724 0.000 2.563 98 G HA2 0.752 4.713 3.960 0.002 0.000 0.283 98 G HA3 0.752 4.713 3.960 0.002 0.000 0.283 98 G C 0.252 175.117 174.900 -0.059 0.000 1.309 98 G CA 0.220 45.160 45.100 -0.268 0.000 1.022 98 G HN 1.591 nan 8.290 nan 0.000 0.501 99 G N -2.639 106.184 108.800 0.038 0.000 2.353 99 G HA2 0.438 4.400 3.960 0.002 0.000 0.615 99 G HA3 0.438 4.400 3.960 0.002 0.000 0.615 99 G C 0.900 175.826 174.900 0.043 0.000 1.280 99 G CA 0.449 45.569 45.100 0.033 0.000 1.000 99 G HN 1.660 nan 8.290 nan 0.000 0.516 100 A N -0.610 122.228 122.820 0.031 0.000 1.958 100 A HA 0.065 4.386 4.320 0.002 0.000 0.221 100 A C 1.215 178.817 177.584 0.029 0.000 1.178 100 A CA 2.456 54.508 52.037 0.025 0.000 0.642 100 A CB -0.318 18.693 19.000 0.018 0.000 0.816 100 A HN 0.717 nan 8.150 nan 0.000 0.453 101 E N -0.147 120.077 120.200 0.039 0.000 2.969 101 E HA 0.503 4.855 4.350 0.002 0.000 0.213 101 E C -0.383 176.270 176.600 0.090 0.000 1.107 101 E CA -0.364 56.069 56.400 0.056 0.000 1.007 101 E CB 0.859 30.589 29.700 0.051 0.000 1.326 101 E HN 0.525 nan 8.360 nan 0.000 0.432 102 A N 3.179 126.071 122.820 0.121 0.000 2.466 102 A HA 0.419 4.740 4.320 0.002 0.000 0.238 102 A C 0.408 178.217 177.584 0.376 0.000 1.074 102 A CA 0.102 52.269 52.037 0.216 0.000 0.774 102 A CB 0.304 19.522 19.000 0.362 0.000 1.015 102 A HN 0.686 nan 8.150 nan 0.000 0.498 103 R N 0.124 120.860 120.500 0.394 0.000 2.690 103 R HA 0.654 4.996 4.340 0.002 0.000 0.269 103 R C -2.000 174.441 176.300 0.235 0.000 1.037 103 R CA -0.831 55.548 56.100 0.465 0.000 0.877 103 R CB 1.009 31.482 30.300 0.288 0.000 1.255 103 R HN 0.435 nan 8.270 nan 0.000 0.467 104 I N 1.933 122.618 120.570 0.192 0.000 2.411 104 I HA 0.296 4.467 4.170 0.002 0.000 0.284 104 I C -0.861 175.449 176.117 0.322 0.000 1.012 104 I CA -0.830 60.544 61.300 0.123 0.000 1.119 104 I CB 1.891 39.808 38.000 -0.138 0.000 1.261 104 I HN 0.600 nan 8.210 nan 0.000 0.448 105 N N 4.563 123.413 118.700 0.250 0.000 2.426 105 N HA 0.524 5.265 4.740 0.002 0.000 0.275 105 N C -0.408 175.270 175.510 0.279 0.000 1.019 105 N CA -0.393 52.811 53.050 0.256 0.000 0.941 105 N CB 1.615 40.197 38.487 0.159 0.000 1.123 105 N HN 0.615 nan 8.380 nan 0.000 0.486 106 T N -0.862 113.905 114.554 0.355 0.000 2.865 106 T HA 0.441 4.792 4.350 0.002 0.000 0.294 106 T C -1.101 173.776 174.700 0.295 0.000 1.119 106 T CA -0.910 61.397 62.100 0.345 0.000 1.007 106 T CB 1.896 71.078 68.868 0.523 0.000 1.225 106 T HN 0.297 nan 8.240 nan 0.000 0.515 107 Q N 0.513 120.427 119.800 0.190 0.000 2.397 107 Q HA 0.536 4.877 4.340 0.002 0.000 0.275 107 Q C -1.349 174.648 176.000 -0.005 0.000 1.090 107 Q CA -0.965 54.849 55.803 0.019 0.000 0.809 107 Q CB 2.757 31.473 28.738 -0.038 0.000 1.362 107 Q HN 0.861 nan 8.270 nan 0.000 0.431 108 W N 1.821 123.008 121.300 -0.188 0.000 3.029 108 W HA 0.766 5.425 4.660 -0.003 0.000 0.339 108 W C -2.046 174.270 176.519 -0.338 0.000 1.198 108 W CA -1.043 56.043 57.345 -0.432 0.000 1.148 108 W CB 0.808 29.715 29.460 -0.922 0.000 1.451 108 W HN 0.442 nan 8.180 nan 0.000 0.564 109 L N 3.214 124.468 121.223 0.053 0.000 2.409 109 L HA 0.419 4.760 4.340 0.002 0.000 0.272 109 L C -1.047 175.866 176.870 0.072 0.000 0.980 109 L CA -0.976 53.889 54.840 0.042 0.000 0.826 109 L CB 1.966 43.992 42.059 -0.056 0.000 1.268 109 L HN 0.288 nan 8.230 nan 0.000 0.407 110 L N 3.142 124.462 121.223 0.160 0.000 2.316 110 L HA 0.609 4.950 4.340 0.002 0.000 0.280 110 L C -0.489 176.394 176.870 0.022 0.000 1.006 110 L CA 0.310 55.180 54.840 0.051 0.000 0.836 110 L CB 1.642 43.721 42.059 0.034 0.000 1.221 110 L HN 0.466 nan 8.230 nan 0.000 0.418 111 T N 3.200 117.755 114.554 0.001 0.000 2.797 111 T HA 0.606 4.958 4.350 0.002 0.000 0.279 111 T C -0.217 174.487 174.700 0.007 0.000 0.991 111 T CA -0.434 61.660 62.100 -0.009 0.000 0.979 111 T CB 1.257 70.115 68.868 -0.017 0.000 0.943 111 T HN 0.643 nan 8.240 nan 0.000 0.444 112 S N 1.337 117.032 115.700 -0.008 0.000 2.549 112 S HA 0.655 5.126 4.470 0.002 0.000 0.297 112 S C 0.684 175.288 174.600 0.007 0.000 1.115 112 S CA -0.922 57.284 58.200 0.010 0.000 1.059 112 S CB 1.461 64.654 63.200 -0.012 0.000 1.046 112 S HN 0.911 nan 8.310 nan 0.000 0.506 113 G N 1.999 110.820 108.800 0.036 0.000 2.361 113 G HA2 0.449 4.411 3.960 0.002 0.000 0.260 113 G HA3 0.449 4.411 3.960 0.002 0.000 0.260 113 G C 0.102 174.996 174.900 -0.011 0.000 1.261 113 G CA -0.202 44.908 45.100 0.017 0.000 0.897 113 G HN 0.699 nan 8.290 nan 0.000 0.499 114 T N -0.815 113.727 114.554 -0.021 0.000 2.887 114 T HA 0.742 5.094 4.350 0.002 0.000 0.292 114 T C 0.559 175.248 174.700 -0.018 0.000 1.087 114 T CA -0.181 61.901 62.100 -0.030 0.000 1.009 114 T CB 1.557 70.395 68.868 -0.050 0.000 1.203 114 T HN 0.755 nan 8.240 nan 0.000 0.518 115 T N -0.711 113.836 114.554 -0.012 0.000 2.754 115 T HA 0.334 4.685 4.350 0.002 0.000 0.286 115 T C 1.082 175.793 174.700 0.018 0.000 0.997 115 T CA -0.573 61.528 62.100 0.002 0.000 0.982 115 T CB 0.445 69.317 68.868 0.007 0.000 1.027 115 T HN 0.649 nan 8.240 nan 0.000 0.529 116 E N 0.461 120.677 120.200 0.027 0.000 2.110 116 E HA -0.114 4.238 4.350 0.002 0.000 0.193 116 E C 2.430 179.077 176.600 0.078 0.000 0.988 116 E CA 1.289 57.715 56.400 0.044 0.000 0.804 116 E CB -0.591 29.130 29.700 0.035 0.000 0.745 116 E HN 0.819 nan 8.360 nan 0.000 0.458 117 A N 1.329 124.197 122.820 0.081 0.000 1.972 117 A HA -0.160 4.162 4.320 0.002 0.000 0.219 117 A C 1.621 179.340 177.584 0.226 0.000 1.169 117 A CA 1.388 53.501 52.037 0.126 0.000 0.635 117 A CB -0.481 18.575 19.000 0.093 0.000 0.810 117 A HN 0.257 nan 8.150 nan 0.000 0.446 118 N N -0.589 118.190 118.700 0.132 0.000 2.236 118 N HA 0.299 5.041 4.740 0.002 0.000 0.196 118 N C 1.464 176.912 175.510 -0.104 0.000 1.114 118 N CA 0.344 53.418 53.050 0.040 0.000 0.859 118 N CB 0.157 38.622 38.487 -0.035 0.000 0.982 118 N HN 0.439 nan 8.380 nan 0.000 0.493 119 A N 2.018 124.854 122.820 0.027 0.000 1.986 119 A HA -0.168 4.153 4.320 0.002 0.000 0.220 119 A C 1.886 179.455 177.584 -0.025 0.000 1.171 119 A CA 1.057 53.093 52.037 -0.002 0.000 0.640 119 A CB -0.913 18.120 19.000 0.054 0.000 0.811 119 A HN 0.731 nan 8.150 nan 0.000 0.451 120 W N 1.245 122.542 121.300 -0.006 0.000 2.421 120 W HA -0.116 4.547 4.660 0.005 0.000 0.270 120 W C 0.661 177.175 176.519 -0.008 0.000 1.233 120 W CA 1.245 58.586 57.345 -0.007 0.000 1.226 120 W CB -0.493 28.962 29.460 -0.008 0.000 1.121 120 W HN 0.504 nan 8.180 nan 0.000 0.579 121 K N 1.181 120.911 120.400 -1.117 0.000 2.861 121 K HA 0.293 4.615 4.320 0.002 0.000 0.210 121 K C 1.044 177.345 176.600 -0.499 0.000 1.112 121 K CA 0.483 56.152 56.287 -1.030 0.000 1.076 121 K CB 0.046 31.591 32.500 -1.592 0.000 0.853 121 K HN -0.033 nan 8.250 nan 0.000 0.463 122 S N -0.746 114.772 115.700 -0.303 0.000 2.528 122 S HA 0.025 4.496 4.470 0.002 0.000 0.219 122 S C 0.388 174.919 174.600 -0.116 0.000 0.985 122 S CA -0.161 57.934 58.200 -0.175 0.000 0.914 122 S CB -0.051 63.083 63.200 -0.110 0.000 0.776 122 S HN 0.208 nan 8.310 nan 0.000 0.526 123 T N 2.521 117.007 114.554 -0.114 0.000 2.812 123 T HA 0.614 4.965 4.350 0.002 0.000 0.282 123 T C -0.665 173.997 174.700 -0.064 0.000 0.990 123 T CA -0.583 61.477 62.100 -0.068 0.000 0.960 123 T CB 1.565 70.401 68.868 -0.053 0.000 0.948 123 T HN 0.173 nan 8.240 nan 0.000 0.438 124 L N 2.694 123.908 121.223 -0.014 0.000 2.344 124 L HA 0.843 5.184 4.340 0.002 0.000 0.272 124 L C -0.276 176.546 176.870 -0.080 0.000 1.035 124 L CA -1.049 53.789 54.840 -0.004 0.000 0.807 124 L CB 1.692 43.827 42.059 0.126 0.000 1.237 124 L HN 0.347 nan 8.230 nan 0.000 0.442 125 V N 1.116 120.848 119.914 -0.303 0.000 2.789 125 V HA 0.969 5.091 4.120 0.002 0.000 0.311 125 V C -0.322 175.144 176.094 -1.048 0.000 1.073 125 V CA 0.157 62.091 62.300 -0.611 0.000 0.921 125 V CB 1.756 33.367 31.823 -0.352 0.000 1.009 125 V HN 0.848 nan 8.190 nan 0.000 0.426 126 G N 4.070 111.777 108.800 -1.822 0.000 2.706 126 G HA2 0.720 4.682 3.960 0.002 0.000 0.307 126 G HA3 0.720 4.682 3.960 0.002 0.000 0.307 126 G C -1.623 172.525 174.900 -1.254 0.000 1.307 126 G CA -0.211 43.925 45.100 -1.606 0.000 0.790 126 G HN 1.508 nan 8.290 nan 0.000 0.503 127 H N -1.537 117.237 119.070 -0.493 0.000 2.851 127 H HA 0.823 5.382 4.556 0.005 0.000 0.372 127 H C -1.899 173.602 175.328 0.289 0.000 1.158 127 H CA -0.959 55.037 56.048 -0.085 0.000 1.159 127 H CB 2.671 32.401 29.762 -0.054 0.000 1.757 127 H HN 0.318 nan 8.280 nan 0.000 0.546 128 D N 1.112 121.821 120.400 0.516 0.000 2.819 128 D HA 0.414 5.056 4.640 0.002 0.000 0.232 128 D C -0.821 175.653 176.300 0.289 0.000 1.160 128 D CA -0.441 53.793 54.000 0.390 0.000 0.858 128 D CB 2.705 43.817 40.800 0.520 0.000 1.610 128 D HN 0.660 nan 8.370 nan 0.000 0.481 129 T N 1.905 116.510 114.554 0.087 0.000 2.840 129 T HA 0.492 4.843 4.350 0.002 0.000 0.287 129 T C -0.669 174.065 174.700 0.058 0.000 0.991 129 T CA -0.436 61.768 62.100 0.174 0.000 0.964 129 T CB 0.306 69.282 68.868 0.179 0.000 0.954 129 T HN 0.061 nan 8.240 nan 0.000 0.438 130 F N 2.263 122.419 119.950 0.344 0.000 2.450 130 F HA 0.675 5.205 4.527 0.005 0.000 0.332 130 F C 1.113 177.233 175.800 0.534 0.000 1.093 130 F CA -0.738 57.506 58.000 0.407 0.000 1.003 130 F CB 1.893 41.135 39.000 0.403 0.000 1.151 130 F HN 0.508 nan 8.300 nan 0.000 0.474 131 T N -1.914 113.048 114.554 0.679 0.000 2.887 131 T HA 0.417 4.768 4.350 0.002 0.000 0.292 131 T C 0.317 175.146 174.700 0.214 0.000 1.087 131 T CA -1.060 61.340 62.100 0.499 0.000 1.009 131 T CB 2.025 71.056 68.868 0.272 0.000 1.203 131 T HN 0.564 nan 8.240 nan 0.000 0.518 132 K N -0.125 120.188 120.400 -0.146 0.000 2.459 132 K HA 0.286 4.607 4.320 0.002 0.000 0.193 132 K C -0.015 176.572 176.600 -0.021 0.000 1.030 132 K CA 0.220 56.282 56.287 -0.376 0.000 1.026 132 K CB 0.179 32.378 32.500 -0.501 0.000 0.809 132 K HN 0.359 nan 8.250 nan 0.000 0.504 133 V N 1.920 121.860 119.914 0.044 0.000 2.555 133 V HA 0.169 4.290 4.120 0.002 0.000 0.302 133 V C -0.017 175.984 176.094 -0.155 0.000 1.038 133 V CA -1.256 61.016 62.300 -0.047 0.000 0.887 133 V CB 1.786 33.576 31.823 -0.055 0.000 0.991 133 V HN 0.069 nan 8.190 nan 0.000 0.434 134 K N 4.375 124.465 120.400 -0.516 0.000 2.494 134 K HA 0.154 4.475 4.320 0.002 0.000 0.273 134 K C -1.901 174.568 176.600 -0.220 0.000 0.970 134 K CA -0.662 55.263 56.287 -0.603 0.000 0.963 134 K CB 0.193 32.319 32.500 -0.624 0.000 0.913 134 K HN 0.556 nan 8.250 nan 0.000 0.502 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 135 P CB 0.000 31.698 31.700 -0.003 0.000 0.726