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 3kyj_1_B DATA FIRST_RESID 0 DATA SEQUENCE GSPYNVMIVD DAAMMRLYIA SFIKTLPDFK VVAQAANGQE ALDKLAAQPN DATA SEQUENCE VDLILLDIEM PVMDGMEFLR HAKLKTRAKI CMLSSVAVSG SPHAARAREL DATA SEQUENCE GADGVVAKPS GTVXXXXXXK TGGELARTMR TLMAA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 0 G C 0.000 174.412 174.900 -0.813 0.000 0.946 0 G CA 0.000 44.865 45.100 -0.392 0.000 0.502 1 S N 1.736 117.103 115.700 -0.554 0.000 2.561 1 S HA 0.552 5.018 4.470 -0.007 0.000 0.292 1 S C -2.948 171.477 174.600 -0.292 0.000 1.107 1 S CA -0.626 57.268 58.200 -0.510 0.000 0.969 1 S CB 1.423 64.398 63.200 -0.374 0.000 1.150 1 S HN 0.542 nan 8.310 nan 0.000 0.451 2 P HA 0.420 nan 4.420 nan 0.000 0.276 2 P C -1.037 176.037 177.300 -0.375 0.000 1.252 2 P CA -0.420 62.475 63.100 -0.341 0.000 0.802 2 P CB 0.277 31.877 31.700 -0.167 0.000 1.035 3 Y N 0.183 120.310 120.300 -0.288 0.000 2.425 3 Y HA 0.104 4.650 4.550 -0.007 0.000 0.331 3 Y C 1.251 177.154 175.900 0.005 0.000 1.157 3 Y CA 0.163 58.161 58.100 -0.169 0.000 1.372 3 Y CB 0.101 38.390 38.460 -0.286 0.000 1.253 3 Y HN 0.212 nan 8.280 nan 0.000 0.536 4 N N 2.296 121.120 118.700 0.208 0.000 2.434 4 N HA 0.321 5.057 4.740 -0.007 0.000 0.272 4 N C -1.104 174.523 175.510 0.194 0.000 1.040 4 N CA -0.252 52.895 53.050 0.161 0.000 0.956 4 N CB 1.626 40.177 38.487 0.106 0.000 1.108 4 N HN 0.257 nan 8.380 nan 0.000 0.481 5 V N 2.775 122.799 119.914 0.183 0.000 2.513 5 V HA 0.446 4.561 4.120 -0.007 0.000 0.299 5 V C 0.176 176.337 176.094 0.113 0.000 1.035 5 V CA -0.823 61.574 62.300 0.162 0.000 0.889 5 V CB 1.949 33.870 31.823 0.164 0.000 0.988 5 V HN 0.598 nan 8.190 nan 0.000 0.440 6 M N 5.585 125.250 119.600 0.107 0.000 2.294 6 M HA 0.651 5.127 4.480 -0.007 0.000 0.335 6 M C -1.517 174.830 176.300 0.078 0.000 1.079 6 M CA -0.365 54.990 55.300 0.092 0.000 0.982 6 M CB 1.289 33.962 32.600 0.122 0.000 1.651 6 M HN 0.562 nan 8.290 nan 0.000 0.437 7 I N 5.433 126.033 120.570 0.050 0.000 2.339 7 I HA 0.419 4.585 4.170 -0.007 0.000 0.290 7 I C -1.037 175.084 176.117 0.006 0.000 0.994 7 I CA -0.882 60.439 61.300 0.036 0.000 1.191 7 I CB 1.712 39.732 38.000 0.034 0.000 1.343 7 I HN 0.391 nan 8.210 nan 0.000 0.458 8 V N 5.267 125.183 119.914 0.002 0.000 2.376 8 V HA 0.514 4.630 4.120 -0.007 0.000 0.287 8 V C -0.737 175.338 176.094 -0.032 0.000 1.015 8 V CA -0.358 61.911 62.300 -0.053 0.000 0.834 8 V CB 1.520 33.282 31.823 -0.102 0.000 1.001 8 V HN 0.703 nan 8.190 nan 0.000 0.428 9 D N 3.040 123.416 120.400 -0.039 0.000 2.878 9 D HA 0.134 4.769 4.640 -0.007 0.000 0.211 9 D C 0.228 176.509 176.300 -0.031 0.000 1.271 9 D CA -0.291 53.693 54.000 -0.026 0.000 0.845 9 D CB 2.564 43.358 40.800 -0.009 0.000 1.679 9 D HN 0.593 nan 8.370 nan 0.000 0.536 10 D N 1.295 121.677 120.400 -0.031 0.000 2.348 10 D HA -0.008 4.628 4.640 -0.007 0.000 0.216 10 D C 0.458 176.745 176.300 -0.021 0.000 0.970 10 D CA -0.059 53.924 54.000 -0.029 0.000 0.889 10 D CB 0.019 40.803 40.800 -0.027 0.000 0.912 10 D HN 0.291 nan 8.370 nan 0.000 0.524 11 A N 0.486 123.296 122.820 -0.017 0.000 2.343 11 A HA 0.583 4.899 4.320 -0.007 0.000 0.305 11 A C 1.484 179.066 177.584 -0.004 0.000 1.308 11 A CA 0.086 52.116 52.037 -0.012 0.000 0.949 11 A CB 0.769 19.760 19.000 -0.016 0.000 1.148 11 A HN 0.176 nan 8.150 nan 0.000 0.545 12 A N 3.302 126.121 122.820 -0.002 0.000 1.940 12 A HA -0.179 4.137 4.320 -0.007 0.000 0.219 12 A C 1.982 179.578 177.584 0.020 0.000 1.176 12 A CA 1.947 53.988 52.037 0.006 0.000 0.631 12 A CB -0.497 18.506 19.000 0.003 0.000 0.814 12 A HN 0.838 nan 8.150 nan 0.000 0.446 13 M N -2.250 117.359 119.600 0.015 0.000 2.175 13 M HA -0.123 4.353 4.480 -0.007 0.000 0.264 13 M C 2.350 178.681 176.300 0.053 0.000 1.063 13 M CA 1.770 57.086 55.300 0.026 0.000 1.119 13 M CB -0.382 32.216 32.600 -0.003 0.000 1.377 13 M HN 0.521 nan 8.290 nan 0.000 0.415 14 M N 0.507 120.126 119.600 0.031 0.000 2.200 14 M HA -0.076 4.400 4.480 -0.007 0.000 0.265 14 M C 2.019 178.376 176.300 0.095 0.000 1.066 14 M CA 1.780 57.114 55.300 0.057 0.000 1.127 14 M CB -0.326 32.283 32.600 0.015 0.000 1.379 14 M HN 0.028 nan 8.290 nan 0.000 0.420 15 R N -0.554 119.981 120.500 0.059 0.000 2.073 15 R HA -0.151 4.185 4.340 -0.007 0.000 0.234 15 R C 2.118 178.461 176.300 0.072 0.000 1.134 15 R CA 1.680 57.812 56.100 0.054 0.000 0.952 15 R CB -1.121 29.195 30.300 0.027 0.000 0.850 15 R HN 0.355 nan 8.270 nan 0.000 0.433 16 L N 0.038 121.309 121.223 0.080 0.000 2.056 16 L HA -0.170 4.166 4.340 -0.007 0.000 0.207 16 L C 2.130 179.071 176.870 0.117 0.000 1.078 16 L CA 1.618 56.507 54.840 0.082 0.000 0.749 16 L CB -0.722 41.381 42.059 0.075 0.000 0.901 16 L HN 0.086 nan 8.230 nan 0.000 0.433 17 Y N -0.080 120.235 120.300 0.025 0.000 2.145 17 Y HA -0.232 4.313 4.550 -0.008 0.000 0.286 17 Y C 2.372 178.312 175.900 0.066 0.000 1.145 17 Y CA 2.154 60.274 58.100 0.033 0.000 1.148 17 Y CB -0.190 38.274 38.460 0.006 0.000 0.981 17 Y HN 0.203 nan 8.280 nan 0.000 0.507 18 I N -0.307 120.354 120.570 0.152 0.000 2.252 18 I HA -0.303 3.863 4.170 -0.007 0.000 0.245 18 I C 2.629 178.791 176.117 0.076 0.000 1.102 18 I CA 1.110 62.472 61.300 0.103 0.000 1.385 18 I CB -0.732 37.335 38.000 0.113 0.000 1.064 18 I HN 0.314 nan 8.210 nan 0.000 0.414 19 A N 0.152 123.005 122.820 0.055 0.000 1.902 19 A HA -0.201 4.115 4.320 -0.007 0.000 0.217 19 A C 2.485 180.075 177.584 0.010 0.000 1.181 19 A CA 2.210 54.268 52.037 0.034 0.000 0.623 19 A CB -0.714 18.306 19.000 0.032 0.000 0.818 19 A HN 0.380 nan 8.150 nan 0.000 0.443 20 S N -1.221 114.477 115.700 -0.003 0.000 2.368 20 S HA -0.117 4.349 4.470 -0.007 0.000 0.225 20 S C 1.651 176.233 174.600 -0.030 0.000 1.030 20 S CA 1.412 59.596 58.200 -0.027 0.000 0.999 20 S CB -0.478 62.696 63.200 -0.042 0.000 0.844 20 S HN 0.623 nan 8.310 nan 0.000 0.459 21 F N 2.264 122.088 119.950 -0.210 0.000 2.134 21 F HA -0.011 4.511 4.527 -0.008 0.000 0.299 21 F C 1.819 177.561 175.800 -0.097 0.000 1.097 21 F CA 1.020 58.905 58.000 -0.192 0.000 1.264 21 F CB -0.424 38.420 39.000 -0.260 0.000 1.001 21 F HN 0.107 nan 8.300 nan 0.000 0.479 22 I N 0.139 120.611 120.570 -0.163 0.000 2.454 22 I HA -0.305 3.861 4.170 -0.007 0.000 0.254 22 I C 2.140 178.161 176.117 -0.160 0.000 1.156 22 I CA 1.222 62.401 61.300 -0.201 0.000 1.433 22 I CB -0.482 37.497 38.000 -0.036 0.000 1.082 22 I HN 0.098 nan 8.210 nan 0.000 0.432 23 K N 0.283 120.613 120.400 -0.115 0.000 2.211 23 K HA -0.184 4.132 4.320 -0.007 0.000 0.204 23 K C 1.909 178.437 176.600 -0.121 0.000 1.047 23 K CA 1.917 58.153 56.287 -0.085 0.000 0.935 23 K CB -0.256 32.211 32.500 -0.055 0.000 0.728 23 K HN 0.481 nan 8.250 nan 0.000 0.452 24 T N -1.687 112.737 114.554 -0.217 0.000 3.100 24 T HA 0.144 4.490 4.350 -0.007 0.000 0.253 24 T C 0.464 175.030 174.700 -0.223 0.000 1.118 24 T CA -0.143 61.831 62.100 -0.210 0.000 1.058 24 T CB -0.065 68.669 68.868 -0.223 0.000 0.953 24 T HN -0.070 nan 8.240 nan 0.000 0.515 25 L N 2.685 123.764 121.223 -0.240 0.000 2.275 25 L HA 0.382 4.718 4.340 -0.007 0.000 0.288 25 L C -1.322 175.542 176.870 -0.010 0.000 1.046 25 L CA -2.369 52.405 54.840 -0.109 0.000 0.805 25 L CB 1.539 43.569 42.059 -0.049 0.000 1.193 25 L HN -0.073 nan 8.230 nan 0.000 0.426 26 P HA -0.082 nan 4.420 nan 0.000 0.233 26 P C 0.245 177.519 177.300 -0.045 0.000 1.167 26 P CA 0.696 63.782 63.100 -0.023 0.000 0.770 26 P CB 0.227 31.910 31.700 -0.029 0.000 0.837 27 D N -1.441 118.946 120.400 -0.022 0.000 2.369 27 D HA 0.080 4.716 4.640 -0.007 0.000 0.211 27 D C -0.078 175.949 176.300 -0.454 0.000 1.077 27 D CA -0.243 53.627 54.000 -0.217 0.000 0.842 27 D CB -0.392 40.280 40.800 -0.213 0.000 0.947 27 D HN 0.139 nan 8.370 nan 0.000 0.509 28 F N 0.763 120.725 119.950 0.021 0.000 2.591 28 F HA 0.404 4.927 4.527 -0.006 0.000 0.309 28 F C 0.007 175.810 175.800 0.004 0.000 1.098 28 F CA -1.181 56.851 58.000 0.054 0.000 0.937 28 F CB 2.294 41.329 39.000 0.057 0.000 1.250 28 F HN -0.297 nan 8.300 nan 0.000 0.447 29 K N 0.630 121.145 120.400 0.192 0.000 2.443 29 K HA 0.851 5.167 4.320 -0.007 0.000 0.251 29 K C -1.882 174.788 176.600 0.117 0.000 0.972 29 K CA -0.992 55.360 56.287 0.108 0.000 0.833 29 K CB 2.342 34.871 32.500 0.048 0.000 1.317 29 K HN 0.358 nan 8.250 nan 0.000 0.441 30 V N 2.466 122.426 119.914 0.077 0.000 2.432 30 V HA 0.086 4.202 4.120 -0.007 0.000 0.275 30 V C 0.869 176.995 176.094 0.055 0.000 1.043 30 V CA -0.364 61.978 62.300 0.068 0.000 0.925 30 V CB 1.117 32.969 31.823 0.049 0.000 0.985 30 V HN 0.773 nan 8.190 nan 0.000 0.466 31 V N 1.573 121.524 119.914 0.061 0.000 3.604 31 V HA 0.808 4.924 4.120 -0.007 0.000 0.277 31 V C 0.470 176.589 176.094 0.041 0.000 1.399 31 V CA 0.606 62.934 62.300 0.048 0.000 1.034 31 V CB 0.226 32.081 31.823 0.054 0.000 0.824 31 V HN 0.943 nan 8.190 nan 0.000 0.439 32 A N 0.009 122.854 122.820 0.043 0.000 2.589 32 A HA 0.810 5.126 4.320 -0.007 0.000 0.296 32 A C -1.320 176.278 177.584 0.023 0.000 1.062 32 A CA -0.622 51.433 52.037 0.030 0.000 0.686 32 A CB 1.670 20.691 19.000 0.036 0.000 1.282 32 A HN 0.380 nan 8.150 nan 0.000 0.404 33 Q N -0.258 119.545 119.800 0.004 0.000 2.359 33 Q HA 0.749 5.085 4.340 -0.007 0.000 0.274 33 Q C -0.782 175.196 176.000 -0.036 0.000 1.074 33 Q CA -0.757 55.041 55.803 -0.008 0.000 0.810 33 Q CB 2.729 31.468 28.738 0.002 0.000 1.342 33 Q HN 1.428 nan 8.270 nan 0.000 0.427 34 A N 0.417 123.199 122.820 -0.062 0.000 2.549 34 A HA 0.776 5.092 4.320 -0.007 0.000 0.297 34 A C -0.555 176.969 177.584 -0.099 0.000 1.061 34 A CA -0.174 51.803 52.037 -0.101 0.000 0.690 34 A CB 1.500 20.392 19.000 -0.179 0.000 1.287 34 A HN 0.775 nan 8.150 nan 0.000 0.402 35 A N 1.244 124.010 122.820 -0.089 0.000 2.252 35 A HA 0.459 4.775 4.320 -0.007 0.000 0.213 35 A C 0.484 178.018 177.584 -0.084 0.000 1.188 35 A CA 1.163 53.158 52.037 -0.071 0.000 0.863 35 A CB -0.398 18.573 19.000 -0.048 0.000 0.893 35 A HN 1.465 nan 8.150 nan 0.000 0.495 36 N N -4.242 114.386 118.700 -0.120 0.000 2.927 36 N HA 0.410 5.146 4.740 -0.007 0.000 0.248 36 N C 0.814 176.209 175.510 -0.192 0.000 1.443 36 N CA -0.005 52.974 53.050 -0.118 0.000 0.870 36 N CB 0.288 38.731 38.487 -0.074 0.000 1.444 36 N HN -0.092 nan 8.380 nan 0.000 0.519 37 G N -0.623 108.085 108.800 -0.152 0.000 2.440 37 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.218 37 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.218 37 G C 1.078 175.883 174.900 -0.157 0.000 1.154 37 G CA 1.352 46.346 45.100 -0.176 0.000 0.767 37 G HN 0.659 nan 8.290 nan 0.000 0.552 38 Q N 0.452 120.199 119.800 -0.089 0.000 2.083 38 Q HA -0.012 4.324 4.340 -0.007 0.000 0.198 38 Q C 2.316 178.261 176.000 -0.093 0.000 0.969 38 Q CA 1.887 57.655 55.803 -0.059 0.000 0.838 38 Q CB -0.405 28.311 28.738 -0.036 0.000 0.900 38 Q HN 0.647 nan 8.270 nan 0.000 0.436 39 E N -0.894 119.235 120.200 -0.117 0.000 2.110 39 E HA -0.201 4.145 4.350 -0.007 0.000 0.193 39 E C 1.692 178.191 176.600 -0.168 0.000 0.988 39 E CA 1.012 57.342 56.400 -0.116 0.000 0.804 39 E CB -0.196 29.441 29.700 -0.105 0.000 0.745 39 E HN 0.450 nan 8.360 nan 0.000 0.458 40 A N 1.180 123.806 122.820 -0.323 0.000 1.902 40 A HA -0.151 4.165 4.320 -0.007 0.000 0.217 40 A C 2.214 179.664 177.584 -0.223 0.000 1.181 40 A CA 0.981 52.702 52.037 -0.527 0.000 0.623 40 A CB -0.678 17.454 19.000 -1.446 0.000 0.818 40 A HN 0.351 nan 8.150 nan 0.000 0.443 41 L N -0.469 120.703 121.223 -0.085 0.000 2.012 41 L HA -0.223 4.113 4.340 -0.007 0.000 0.210 41 L C 2.108 178.952 176.870 -0.043 0.000 1.073 41 L CA 1.723 56.600 54.840 0.062 0.000 0.748 41 L CB -0.530 41.550 42.059 0.034 0.000 0.891 41 L HN 0.366 nan 8.230 nan 0.000 0.431 42 D N -0.162 120.207 120.400 -0.051 0.000 2.117 42 D HA -0.183 4.453 4.640 -0.007 0.000 0.197 42 D C 2.186 178.471 176.300 -0.026 0.000 0.987 42 D CA 1.279 55.254 54.000 -0.042 0.000 0.829 42 D CB 0.002 40.778 40.800 -0.039 0.000 0.961 42 D HN 0.285 nan 8.370 nan 0.000 0.460 43 K N -0.197 120.189 120.400 -0.023 0.000 2.116 43 K HA -0.025 4.290 4.320 -0.007 0.000 0.203 43 K C 1.975 178.597 176.600 0.037 0.000 1.052 43 K CA 0.126 56.413 56.287 0.001 0.000 0.952 43 K CB -0.027 32.466 32.500 -0.011 0.000 0.729 43 K HN -0.002 nan 8.250 nan 0.000 0.446 44 L N 1.054 122.320 121.223 0.071 0.000 2.056 44 L HA -0.051 4.285 4.340 -0.007 0.000 0.207 44 L C 2.110 179.031 176.870 0.085 0.000 1.078 44 L CA 1.635 56.551 54.840 0.127 0.000 0.749 44 L CB -0.570 41.647 42.059 0.264 0.000 0.901 44 L HN 0.093 nan 8.230 nan 0.000 0.433 45 A N -0.904 121.912 122.820 -0.007 0.000 2.015 45 A HA 0.063 4.379 4.320 -0.007 0.000 0.219 45 A C 2.308 179.916 177.584 0.040 0.000 1.163 45 A CA 1.330 53.362 52.037 -0.008 0.000 0.646 45 A CB -0.818 18.111 19.000 -0.119 0.000 0.806 45 A HN 0.511 nan 8.150 nan 0.000 0.448 46 A N -1.271 121.565 122.820 0.026 0.000 2.081 46 A HA 0.126 4.442 4.320 -0.007 0.000 0.214 46 A C 1.138 178.746 177.584 0.039 0.000 1.158 46 A CA 0.430 52.484 52.037 0.029 0.000 0.724 46 A CB -0.020 18.990 19.000 0.016 0.000 0.826 46 A HN 0.556 nan 8.150 nan 0.000 0.463 47 Q N -0.003 119.829 119.800 0.053 0.000 2.788 47 Q HA 0.195 4.531 4.340 -0.007 0.000 0.261 47 Q C -2.176 173.867 176.000 0.072 0.000 1.029 47 Q CA -1.840 53.997 55.803 0.056 0.000 0.848 47 Q CB 1.396 30.167 28.738 0.054 0.000 1.185 47 Q HN 0.338 nan 8.270 nan 0.000 0.482 48 P HA -0.109 nan 4.420 nan 0.000 0.237 48 P C 0.203 177.540 177.300 0.062 0.000 1.178 48 P CA 0.836 63.980 63.100 0.073 0.000 0.766 48 P CB 0.224 31.960 31.700 0.061 0.000 0.876 49 N N -0.688 118.047 118.700 0.058 0.000 2.449 49 N HA 0.005 4.741 4.740 -0.007 0.000 0.191 49 N C 0.134 175.688 175.510 0.073 0.000 1.161 49 N CA -0.116 52.967 53.050 0.056 0.000 0.863 49 N CB -1.078 37.434 38.487 0.043 0.000 0.980 49 N HN -0.123 nan 8.380 nan 0.000 0.458 50 V N 1.397 121.361 119.914 0.083 0.000 2.529 50 V HA -0.033 4.083 4.120 -0.007 0.000 0.292 50 V C 0.636 176.790 176.094 0.100 0.000 1.028 50 V CA 0.257 62.617 62.300 0.100 0.000 1.074 50 V CB 0.872 32.761 31.823 0.110 0.000 0.958 50 V HN 0.303 nan 8.190 nan 0.000 0.481 51 D N 3.144 123.619 120.400 0.125 0.000 2.338 51 D HA 0.157 4.793 4.640 -0.007 0.000 0.208 51 D C 0.107 176.459 176.300 0.086 0.000 0.997 51 D CA 0.556 54.629 54.000 0.121 0.000 0.880 51 D CB 0.997 41.923 40.800 0.211 0.000 0.980 51 D HN 0.336 nan 8.370 nan 0.000 0.509 52 L N 0.812 122.102 121.223 0.113 0.000 2.493 52 L HA 0.417 4.753 4.340 -0.007 0.000 0.265 52 L C -1.815 175.115 176.870 0.099 0.000 0.954 52 L CA -0.532 54.364 54.840 0.092 0.000 0.844 52 L CB 2.237 44.369 42.059 0.123 0.000 1.302 52 L HN -0.237 nan 8.230 nan 0.000 0.405 53 I N 5.639 126.259 120.570 0.083 0.000 2.378 53 I HA 0.418 4.584 4.170 -0.007 0.000 0.291 53 I C -0.790 175.377 176.117 0.082 0.000 0.992 53 I CA -0.534 60.833 61.300 0.112 0.000 1.154 53 I CB 1.652 39.745 38.000 0.154 0.000 1.315 53 I HN 0.443 nan 8.210 nan 0.000 0.448 54 L N 7.164 128.432 121.223 0.075 0.000 2.265 54 L HA 0.503 4.839 4.340 -0.007 0.000 0.289 54 L C -0.856 176.050 176.870 0.060 0.000 1.033 54 L CA -0.603 54.265 54.840 0.047 0.000 0.814 54 L CB 1.389 43.464 42.059 0.027 0.000 1.203 54 L HN 0.400 nan 8.230 nan 0.000 0.423 55 L N 3.429 124.686 121.223 0.057 0.000 2.376 55 L HA 0.448 4.784 4.340 -0.007 0.000 0.275 55 L C -0.382 176.501 176.870 0.021 0.000 0.987 55 L CA -0.283 54.598 54.840 0.069 0.000 0.828 55 L CB 1.591 43.729 42.059 0.132 0.000 1.249 55 L HN 0.377 nan 8.230 nan 0.000 0.409 56 D N 3.865 124.267 120.400 0.004 0.000 2.472 56 D HA -0.072 4.564 4.640 -0.007 0.000 0.248 56 D C 1.177 177.453 176.300 -0.041 0.000 1.174 56 D CA 0.639 54.622 54.000 -0.028 0.000 0.883 56 D CB 0.677 41.462 40.800 -0.026 0.000 1.149 56 D HN 0.697 nan 8.370 nan 0.000 0.488 57 I N 3.041 123.552 120.570 -0.097 0.000 3.001 57 I HA -0.125 4.041 4.170 -0.007 0.000 0.268 57 I C 1.455 177.508 176.117 -0.107 0.000 1.267 57 I CA 0.675 61.895 61.300 -0.134 0.000 1.472 57 I CB 0.208 38.031 38.000 -0.297 0.000 1.089 57 I HN 0.471 nan 8.210 nan 0.000 0.468 58 E N 0.040 120.190 120.200 -0.083 0.000 2.447 58 E HA 0.034 4.380 4.350 -0.007 0.000 0.195 58 E C 0.740 177.330 176.600 -0.017 0.000 1.028 58 E CA -0.106 56.272 56.400 -0.038 0.000 0.876 58 E CB 0.285 29.968 29.700 -0.029 0.000 0.885 58 E HN 0.407 nan 8.360 nan 0.000 0.500 59 M N 3.038 122.628 119.600 -0.017 0.000 2.246 59 M HA 0.081 4.556 4.480 -0.007 0.000 0.350 59 M C -2.178 174.126 176.300 0.006 0.000 1.406 59 M CA -1.623 53.672 55.300 -0.007 0.000 1.089 59 M CB 0.430 33.025 32.600 -0.009 0.000 1.782 59 M HN -0.193 nan 8.290 nan 0.000 0.457 60 P HA 0.066 nan 4.420 nan 0.000 0.265 60 P C -0.737 176.579 177.300 0.027 0.000 1.193 60 P CA -0.322 62.787 63.100 0.015 0.000 0.765 60 P CB 0.039 31.745 31.700 0.010 0.000 0.823 61 V N 1.009 120.944 119.914 0.036 0.000 2.811 61 V HA 0.207 4.323 4.120 -0.007 0.000 0.302 61 V C 0.857 176.979 176.094 0.047 0.000 1.063 61 V CA -0.708 61.624 62.300 0.053 0.000 1.088 61 V CB -0.326 31.526 31.823 0.050 0.000 0.982 61 V HN 0.388 nan 8.190 nan 0.000 0.485 62 M N 2.293 121.930 119.600 0.062 0.000 2.219 62 M HA 0.128 4.604 4.480 -0.007 0.000 0.307 62 M C 0.941 177.264 176.300 0.040 0.000 1.116 62 M CA 0.289 55.619 55.300 0.049 0.000 1.181 62 M CB -0.155 32.485 32.600 0.066 0.000 1.410 62 M HN 0.769 nan 8.290 nan 0.000 0.454 63 D N 0.920 121.338 120.400 0.030 0.000 2.218 63 D HA -0.073 4.563 4.640 -0.007 0.000 0.204 63 D C 1.465 177.780 176.300 0.026 0.000 0.976 63 D CA 1.469 55.484 54.000 0.024 0.000 0.853 63 D CB 0.020 40.831 40.800 0.019 0.000 0.939 63 D HN 0.864 nan 8.370 nan 0.000 0.481 64 G N -1.027 107.792 108.800 0.031 0.000 3.575 64 G HA2 0.194 4.149 3.960 -0.007 0.000 0.273 64 G HA3 0.194 4.149 3.960 -0.007 0.000 0.273 64 G C 0.261 175.184 174.900 0.038 0.000 1.053 64 G CA -0.343 44.775 45.100 0.030 0.000 0.803 64 G HN 0.074 nan 8.290 nan 0.000 0.528 65 M N 0.223 119.851 119.600 0.047 0.000 2.206 65 M HA -0.238 4.238 4.480 -0.007 0.000 0.197 65 M C 1.069 177.410 176.300 0.069 0.000 0.375 65 M CA 0.409 55.744 55.300 0.058 0.000 0.410 65 M CB -0.982 31.642 32.600 0.039 0.000 1.204 65 M HN 0.245 nan 8.290 nan 0.000 0.932 66 E N 0.143 120.395 120.200 0.087 0.000 2.106 66 E HA -0.122 4.224 4.350 -0.007 0.000 0.192 66 E C 1.293 177.980 176.600 0.144 0.000 0.984 66 E CA 1.721 58.180 56.400 0.099 0.000 0.806 66 E CB -0.067 29.685 29.700 0.087 0.000 0.750 66 E HN 0.721 nan 8.360 nan 0.000 0.458 67 F N 0.553 120.524 119.950 0.035 0.000 2.060 67 F HA -0.106 4.420 4.527 -0.001 0.000 0.295 67 F C 1.937 177.779 175.800 0.071 0.000 1.120 67 F CA 0.895 58.919 58.000 0.041 0.000 1.205 67 F CB -0.520 38.489 39.000 0.015 0.000 0.986 67 F HN 0.051 nan 8.300 nan 0.000 0.470 68 L N 0.985 122.129 121.223 -0.132 0.000 2.046 68 L HA -0.141 4.195 4.340 -0.007 0.000 0.208 68 L C 2.559 179.320 176.870 -0.181 0.000 1.077 68 L CA 1.704 56.398 54.840 -0.243 0.000 0.747 68 L CB -0.861 41.169 42.059 -0.048 0.000 0.896 68 L HN 0.089 nan 8.230 nan 0.000 0.432 69 R N -1.702 118.755 120.500 -0.072 0.000 2.083 69 R HA -0.244 4.092 4.340 -0.007 0.000 0.237 69 R C 2.326 178.590 176.300 -0.060 0.000 1.137 69 R CA 1.777 57.849 56.100 -0.048 0.000 0.951 69 R CB -0.599 29.699 30.300 -0.002 0.000 0.851 69 R HN 0.551 nan 8.270 nan 0.000 0.434 70 H N 0.087 119.082 119.070 -0.125 0.000 2.321 70 H HA -0.058 4.494 4.556 -0.006 0.000 0.300 70 H C 1.874 177.099 175.328 -0.171 0.000 1.087 70 H CA 1.911 57.893 56.048 -0.110 0.000 1.319 70 H CB -0.039 29.690 29.762 -0.055 0.000 1.379 70 H HN 0.274 nan 8.280 nan 0.000 0.501 71 A N 0.425 123.129 122.820 -0.194 0.000 1.902 71 A HA -0.189 4.127 4.320 -0.007 0.000 0.217 71 A C 2.264 179.737 177.584 -0.185 0.000 1.181 71 A CA 1.998 53.888 52.037 -0.245 0.000 0.623 71 A CB -0.481 18.215 19.000 -0.507 0.000 0.818 71 A HN 0.399 nan 8.150 nan 0.000 0.443 72 K N -0.440 119.856 120.400 -0.174 0.000 2.103 72 K HA 0.131 4.447 4.320 -0.007 0.000 0.204 72 K C 1.550 178.081 176.600 -0.116 0.000 1.052 72 K CA 1.239 57.453 56.287 -0.121 0.000 0.945 72 K CB -0.254 32.188 32.500 -0.096 0.000 0.722 72 K HN 0.469 nan 8.250 nan 0.000 0.443 73 L N -0.817 120.321 121.223 -0.142 0.000 2.515 73 L HA 0.184 4.520 4.340 -0.007 0.000 0.223 73 L C 1.559 178.325 176.870 -0.174 0.000 1.079 73 L CA 0.358 55.121 54.840 -0.128 0.000 0.857 73 L CB 0.173 42.172 42.059 -0.100 0.000 1.050 73 L HN -0.036 nan 8.230 nan 0.000 0.476 74 K N -0.402 119.821 120.400 -0.296 0.000 2.402 74 K HA 0.146 4.462 4.320 -0.007 0.000 0.204 74 K C 0.440 176.871 176.600 -0.283 0.000 1.056 74 K CA 0.151 56.217 56.287 -0.368 0.000 1.069 74 K CB 1.090 33.162 32.500 -0.714 0.000 0.888 74 K HN 0.270 nan 8.250 nan 0.000 0.546 75 T N -2.605 111.827 114.554 -0.203 0.000 2.864 75 T HA 0.390 4.736 4.350 -0.007 0.000 0.289 75 T C 0.170 174.831 174.700 -0.064 0.000 1.082 75 T CA -0.919 61.126 62.100 -0.092 0.000 1.009 75 T CB 1.991 70.839 68.868 -0.033 0.000 1.234 75 T HN -0.058 nan 8.240 nan 0.000 0.526 76 R N 0.234 120.716 120.500 -0.029 0.000 2.586 76 R HA 0.507 4.843 4.340 -0.007 0.000 0.336 76 R C 0.689 176.984 176.300 -0.008 0.000 1.060 76 R CA -0.413 55.675 56.100 -0.021 0.000 1.079 76 R CB 0.348 30.642 30.300 -0.010 0.000 1.317 76 R HN 0.788 nan 8.270 nan 0.000 0.568 77 A N 1.805 124.623 122.820 -0.004 0.000 2.498 77 A HA 0.113 4.429 4.320 -0.007 0.000 0.239 77 A C 0.148 177.728 177.584 -0.007 0.000 1.068 77 A CA 0.044 52.087 52.037 0.011 0.000 0.766 77 A CB 0.371 19.388 19.000 0.029 0.000 1.003 77 A HN 0.005 nan 8.150 nan 0.000 0.497 78 K N 1.137 121.535 120.400 -0.003 0.000 2.237 78 K HA 0.413 4.729 4.320 -0.007 0.000 0.270 78 K C -0.604 175.996 176.600 -0.000 0.000 1.015 78 K CA 0.262 56.542 56.287 -0.011 0.000 0.949 78 K CB 0.784 33.271 32.500 -0.022 0.000 0.976 78 K HN 0.581 nan 8.250 nan 0.000 0.472 79 I N 1.451 122.017 120.570 -0.007 0.000 2.418 79 I HA 0.159 4.325 4.170 -0.007 0.000 0.287 79 I C -0.533 175.586 176.117 0.003 0.000 1.008 79 I CA -0.780 60.522 61.300 0.002 0.000 1.104 79 I CB 1.780 39.771 38.000 -0.015 0.000 1.264 79 I HN 0.412 nan 8.210 nan 0.000 0.438 80 C N 8.444 127.750 119.300 0.010 0.000 2.301 80 C HA 0.574 5.030 4.460 -0.007 0.000 0.323 80 C C 0.225 175.217 174.990 0.004 0.000 1.265 80 C CA -0.785 58.233 59.018 0.001 0.000 1.503 80 C CB 0.378 28.113 27.740 -0.008 0.000 2.195 80 C HN 0.655 nan 8.230 nan 0.000 0.477 81 M N 5.694 125.292 119.600 -0.005 0.000 2.243 81 M HA 0.360 4.836 4.480 -0.007 0.000 0.341 81 M C -0.340 175.940 176.300 -0.033 0.000 1.130 81 M CA 0.187 55.475 55.300 -0.019 0.000 1.162 81 M CB 0.510 33.089 32.600 -0.035 0.000 1.497 81 M HN 0.531 nan 8.290 nan 0.000 0.456 82 L N 2.250 123.445 121.223 -0.047 0.000 2.313 82 L HA 0.435 4.771 4.340 -0.007 0.000 0.283 82 L C 0.120 176.930 176.870 -0.100 0.000 1.013 82 L CA -0.539 54.270 54.840 -0.051 0.000 0.816 82 L CB 1.618 43.660 42.059 -0.029 0.000 1.236 82 L HN 0.799 nan 8.230 nan 0.000 0.419 83 S N 0.450 116.096 115.700 -0.090 0.000 2.501 83 S HA 0.359 4.825 4.470 -0.007 0.000 0.301 83 S C 0.455 175.038 174.600 -0.030 0.000 1.096 83 S CA -0.719 57.405 58.200 -0.127 0.000 1.063 83 S CB 1.921 65.091 63.200 -0.050 0.000 1.042 83 S HN 0.488 nan 8.310 nan 0.000 0.494 84 S N 0.858 116.551 115.700 -0.011 0.000 2.527 84 S HA 0.150 4.616 4.470 -0.007 0.000 0.222 84 S C 0.852 175.475 174.600 0.037 0.000 0.985 84 S CA 0.349 58.554 58.200 0.009 0.000 0.921 84 S CB -0.469 62.735 63.200 0.008 0.000 0.772 84 S HN 0.836 nan 8.310 nan 0.000 0.529 85 V N -1.866 118.104 119.914 0.093 0.000 3.113 85 V HA 0.917 5.033 4.120 -0.007 0.000 0.316 85 V C -0.054 176.082 176.094 0.071 0.000 1.125 85 V CA -1.782 60.560 62.300 0.070 0.000 1.026 85 V CB 0.961 32.823 31.823 0.064 0.000 1.080 85 V HN 0.071 nan 8.190 nan 0.000 0.444 86 A N 0.821 123.661 122.820 0.032 0.000 2.567 86 A HA 0.392 4.708 4.320 -0.007 0.000 0.240 86 A C 1.117 178.725 177.584 0.039 0.000 1.053 86 A CA 0.465 52.517 52.037 0.025 0.000 0.755 86 A CB 0.124 19.127 19.000 0.004 0.000 0.978 86 A HN 1.315 nan 8.150 nan 0.000 0.507 87 V N 2.842 122.785 119.914 0.049 0.000 2.358 87 V HA -0.104 4.012 4.120 -0.007 0.000 0.246 87 V C 1.748 177.851 176.094 0.016 0.000 1.047 87 V CA 2.029 64.364 62.300 0.059 0.000 1.035 87 V CB -0.709 31.150 31.823 0.059 0.000 0.658 87 V HN 0.888 nan 8.190 nan 0.000 0.452 88 S N 0.155 115.859 115.700 0.006 0.000 2.515 88 S HA 0.380 4.846 4.470 -0.007 0.000 0.285 88 S C 1.193 175.782 174.600 -0.019 0.000 1.265 88 S CA 0.627 58.824 58.200 -0.005 0.000 1.079 88 S CB 0.035 63.233 63.200 -0.003 0.000 0.877 88 S HN 1.117 nan 8.310 nan 0.000 0.493 89 G N 3.191 111.974 108.800 -0.028 0.000 2.175 89 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.244 89 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.244 89 G C 0.176 175.034 174.900 -0.071 0.000 0.982 89 G CA 0.305 45.381 45.100 -0.040 0.000 0.641 89 G HN 1.536 nan 8.290 nan 0.000 0.527 90 S N -0.142 115.499 115.700 -0.097 0.000 2.722 90 S HA 0.807 5.273 4.470 -0.007 0.000 0.292 90 S C -1.134 173.355 174.600 -0.185 0.000 1.135 90 S CA -0.501 57.575 58.200 -0.207 0.000 1.003 90 S CB 2.521 65.520 63.200 -0.334 0.000 1.067 90 S HN 0.088 nan 8.310 nan 0.000 0.546 91 P HA 0.205 nan 4.420 nan 0.000 0.257 91 P C 0.486 177.778 177.300 -0.013 0.000 1.281 91 P CA 0.286 63.319 63.100 -0.113 0.000 0.826 91 P CB -0.168 31.480 31.700 -0.087 0.000 1.237 92 H N 0.564 119.633 119.070 -0.001 0.000 2.395 92 H HA 0.113 4.666 4.556 -0.005 0.000 0.299 92 H C 2.032 177.361 175.328 0.001 0.000 1.070 92 H CA 1.265 57.314 56.048 0.000 0.000 1.356 92 H CB -0.805 28.956 29.762 -0.001 0.000 1.401 92 H HN 0.138 nan 8.280 nan 0.000 0.524 93 A N 0.912 123.802 122.820 0.117 0.000 1.930 93 A HA -0.038 4.278 4.320 -0.007 0.000 0.217 93 A C 2.630 180.242 177.584 0.047 0.000 1.175 93 A CA 1.631 53.707 52.037 0.064 0.000 0.627 93 A CB -0.714 18.310 19.000 0.040 0.000 0.815 93 A HN 0.419 nan 8.150 nan 0.000 0.443 94 A N -0.604 122.241 122.820 0.041 0.000 1.929 94 A HA -0.082 4.234 4.320 -0.007 0.000 0.216 94 A C 2.181 179.787 177.584 0.038 0.000 1.176 94 A CA 1.184 53.239 52.037 0.030 0.000 0.628 94 A CB -0.378 18.634 19.000 0.019 0.000 0.816 94 A HN 0.354 nan 8.150 nan 0.000 0.444 95 R N -0.107 120.430 120.500 0.061 0.000 2.096 95 R HA -0.044 4.292 4.340 -0.007 0.000 0.235 95 R C 2.361 178.687 176.300 0.044 0.000 1.127 95 R CA 1.346 57.484 56.100 0.063 0.000 0.968 95 R CB -1.152 29.215 30.300 0.110 0.000 0.861 95 R HN 0.530 nan 8.270 nan 0.000 0.440 96 A N 1.199 124.044 122.820 0.043 0.000 1.877 96 A HA -0.153 4.163 4.320 -0.007 0.000 0.216 96 A C 2.270 179.863 177.584 0.015 0.000 1.186 96 A CA 1.223 53.273 52.037 0.022 0.000 0.620 96 A CB -0.402 18.610 19.000 0.020 0.000 0.822 96 A HN 0.211 nan 8.150 nan 0.000 0.443 97 R N -0.751 119.759 120.500 0.016 0.000 2.091 97 R HA -0.167 4.169 4.340 -0.007 0.000 0.238 97 R C 2.307 178.611 176.300 0.007 0.000 1.136 97 R CA 1.581 57.686 56.100 0.009 0.000 0.959 97 R CB -0.299 30.006 30.300 0.010 0.000 0.856 97 R HN 0.778 nan 8.270 nan 0.000 0.437 98 E N 0.834 121.041 120.200 0.012 0.000 2.110 98 E HA -0.163 4.183 4.350 -0.007 0.000 0.193 98 E C 1.697 178.301 176.600 0.006 0.000 0.988 98 E CA 0.862 57.268 56.400 0.010 0.000 0.804 98 E CB 0.045 29.754 29.700 0.015 0.000 0.745 98 E HN 0.285 nan 8.360 nan 0.000 0.458 99 L N -0.603 120.625 121.223 0.008 0.000 2.551 99 L HA 0.065 4.401 4.340 -0.007 0.000 0.228 99 L C 1.493 178.359 176.870 -0.008 0.000 1.153 99 L CA 0.582 55.425 54.840 0.004 0.000 0.851 99 L CB 0.072 42.136 42.059 0.009 0.000 0.959 99 L HN 0.447 nan 8.230 nan 0.000 0.451 100 G N -0.455 108.340 108.800 -0.008 0.000 2.157 100 G HA2 -0.266 3.689 3.960 -0.007 0.000 0.248 100 G HA3 -0.266 3.689 3.960 -0.007 0.000 0.248 100 G C 0.410 175.299 174.900 -0.018 0.000 0.979 100 G CA -0.012 45.078 45.100 -0.016 0.000 0.650 100 G HN 0.508 nan 8.290 nan 0.000 0.529 101 A N 0.000 122.813 122.820 -0.011 0.000 2.386 101 A HA 0.554 4.870 4.320 -0.007 0.000 0.248 101 A C 1.139 178.718 177.584 -0.008 0.000 1.082 101 A CA 0.696 52.727 52.037 -0.010 0.000 0.789 101 A CB 0.345 19.343 19.000 -0.003 0.000 1.025 101 A HN 0.205 nan 8.150 nan 0.000 0.490 102 D N 0.433 120.828 120.400 -0.009 0.000 2.333 102 D HA 0.236 4.872 4.640 -0.007 0.000 0.208 102 D C 0.825 177.122 176.300 -0.004 0.000 0.984 102 D CA 1.537 55.532 54.000 -0.009 0.000 0.873 102 D CB 0.482 41.275 40.800 -0.013 0.000 0.935 102 D HN 0.738 nan 8.370 nan 0.000 0.521 103 G N -0.369 108.430 108.800 -0.003 0.000 2.495 103 G HA2 0.430 4.386 3.960 -0.007 0.000 0.294 103 G HA3 0.430 4.386 3.960 -0.007 0.000 0.294 103 G C -2.045 172.855 174.900 0.001 0.000 1.397 103 G CA -0.402 44.699 45.100 0.000 0.000 0.790 103 G HN 0.024 nan 8.290 nan 0.000 0.486 104 V N -1.042 118.874 119.914 0.004 0.000 3.012 104 V HA 0.856 4.972 4.120 -0.007 0.000 0.307 104 V C -1.367 174.730 176.094 0.004 0.000 1.166 104 V CA -0.533 61.769 62.300 0.004 0.000 0.974 104 V CB 1.817 33.651 31.823 0.019 0.000 1.040 104 V HN 1.535 nan 8.190 nan 0.000 0.428 105 V N 5.249 125.161 119.914 -0.003 0.000 3.048 105 V HA 0.900 5.016 4.120 -0.007 0.000 0.303 105 V C 0.127 176.218 176.094 -0.006 0.000 1.214 105 V CA -0.008 62.290 62.300 -0.003 0.000 0.984 105 V CB 2.207 34.023 31.823 -0.012 0.000 1.054 105 V HN 1.691 nan 8.190 nan 0.000 0.430 106 A N 4.777 127.597 122.820 -0.001 0.000 2.462 106 A HA 0.434 4.750 4.320 -0.007 0.000 0.243 106 A C 0.226 177.800 177.584 -0.018 0.000 1.076 106 A CA 0.009 52.044 52.037 -0.003 0.000 0.773 106 A CB -0.041 18.959 19.000 0.000 0.000 1.010 106 A HN 0.846 nan 8.150 nan 0.000 0.493 107 K N 2.687 123.075 120.400 -0.021 0.000 2.448 107 K HA 0.205 4.521 4.320 -0.007 0.000 0.278 107 K C -2.067 174.515 176.600 -0.031 0.000 1.009 107 K CA -0.837 55.437 56.287 -0.022 0.000 0.995 107 K CB 0.176 32.657 32.500 -0.030 0.000 0.917 107 K HN 0.590 nan 8.250 nan 0.000 0.481 108 P HA 0.062 nan 4.420 nan 0.000 0.274 108 P C -0.943 176.309 177.300 -0.079 0.000 1.246 108 P CA -0.449 62.651 63.100 -0.000 0.000 0.795 108 P CB 1.165 32.903 31.700 0.064 0.000 1.006 109 S N -1.951 113.688 115.700 -0.102 0.000 2.596 109 S HA 0.556 5.022 4.470 -0.007 0.000 0.270 109 S C 0.637 175.160 174.600 -0.129 0.000 1.155 109 S CA -0.343 57.688 58.200 -0.281 0.000 0.827 109 S CB 1.032 64.115 63.200 -0.195 0.000 1.130 109 S HN 0.499 nan 8.310 nan 0.000 0.467 110 G N 0.658 109.353 108.800 -0.175 0.000 3.124 110 G HA2 0.334 4.290 3.960 -0.007 0.000 0.212 110 G HA3 0.334 4.290 3.960 -0.007 0.000 0.212 110 G C 0.299 175.181 174.900 -0.029 0.000 1.181 110 G CA -0.004 45.086 45.100 -0.016 0.000 0.803 110 G HN 0.726 nan 8.290 nan 0.000 0.529 111 T N 0.317 114.837 114.554 -0.055 0.000 2.788 111 T HA 0.311 4.657 4.350 -0.007 0.000 0.287 111 T C 0.923 175.609 174.700 -0.023 0.000 1.007 111 T CA -0.092 61.982 62.100 -0.042 0.000 1.005 111 T CB 1.908 70.744 68.868 -0.053 0.000 1.012 111 T HN 0.233 nan 8.240 nan 0.000 0.530 120 T N -1.053 113.474 114.554 -0.045 0.000 2.736 120 T HA -0.236 4.110 4.350 -0.007 0.000 0.265 120 T C 1.284 175.790 174.700 -0.323 0.000 1.031 120 T CA 1.966 63.997 62.100 -0.115 0.000 1.155 120 T CB -0.425 68.359 68.868 -0.140 0.000 0.849 120 T HN 0.752 nan 8.240 nan 0.000 0.471 121 G N -0.965 107.533 108.800 -0.504 0.000 4.750 121 G HA2 0.497 4.452 3.960 -0.007 0.000 0.266 121 G HA3 0.497 4.452 3.960 -0.007 0.000 0.266 121 G C 1.011 175.734 174.900 -0.294 0.000 1.000 121 G CA 0.433 45.024 45.100 -0.848 0.000 0.776 121 G HN 0.617 nan 8.290 nan 0.000 0.357 122 G N 1.047 109.792 108.800 -0.091 0.000 2.446 122 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.217 122 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.217 122 G C 1.280 176.195 174.900 0.026 0.000 1.168 122 G CA 1.461 46.583 45.100 0.037 0.000 0.771 122 G HN 0.505 nan 8.290 nan 0.000 0.551 123 E N -0.282 119.908 120.200 -0.016 0.000 2.072 123 E HA -0.091 4.255 4.350 -0.007 0.000 0.191 123 E C 2.414 179.010 176.600 -0.008 0.000 0.985 123 E CA 0.753 57.149 56.400 -0.008 0.000 0.801 123 E CB -0.192 29.497 29.700 -0.018 0.000 0.750 123 E HN 0.302 nan 8.360 nan 0.000 0.452 124 L N 1.121 122.323 121.223 -0.035 0.000 2.012 124 L HA -0.134 4.202 4.340 -0.007 0.000 0.210 124 L C 2.309 179.190 176.870 0.019 0.000 1.073 124 L CA 2.398 57.224 54.840 -0.023 0.000 0.748 124 L CB -0.859 41.162 42.059 -0.063 0.000 0.891 124 L HN 0.170 nan 8.230 nan 0.000 0.431 125 A N -0.491 122.399 122.820 0.117 0.000 1.902 125 A HA -0.256 4.060 4.320 -0.007 0.000 0.217 125 A C 2.547 180.165 177.584 0.056 0.000 1.181 125 A CA 1.852 53.956 52.037 0.110 0.000 0.623 125 A CB -0.679 18.464 19.000 0.238 0.000 0.818 125 A HN 0.529 nan 8.150 nan 0.000 0.443 126 R N -0.937 119.601 120.500 0.063 0.000 2.081 126 R HA -0.114 4.222 4.340 -0.007 0.000 0.235 126 R C 2.161 178.483 176.300 0.036 0.000 1.131 126 R CA 2.030 58.163 56.100 0.055 0.000 0.960 126 R CB -0.513 29.814 30.300 0.045 0.000 0.856 126 R HN 0.502 nan 8.270 nan 0.000 0.436 127 T N 0.860 115.422 114.554 0.013 0.000 2.777 127 T HA -0.117 4.229 4.350 -0.007 0.000 0.266 127 T C 1.802 176.496 174.700 -0.011 0.000 1.040 127 T CA 1.538 63.638 62.100 0.001 0.000 1.141 127 T CB -0.070 68.792 68.868 -0.010 0.000 0.868 127 T HN 0.233 nan 8.240 nan 0.000 0.444 128 M N 0.548 120.114 119.600 -0.057 0.000 2.108 128 M HA -0.090 4.386 4.480 -0.007 0.000 0.261 128 M C 2.524 178.873 176.300 0.082 0.000 1.066 128 M CA 1.648 56.882 55.300 -0.110 0.000 1.107 128 M CB -0.400 31.911 32.600 -0.482 0.000 1.356 128 M HN 0.127 nan 8.290 nan 0.000 0.406 129 R N -0.661 119.929 120.500 0.149 0.000 2.092 129 R HA -0.067 4.269 4.340 -0.007 0.000 0.231 129 R C 2.225 178.589 176.300 0.108 0.000 1.119 129 R CA 1.676 57.919 56.100 0.238 0.000 0.970 129 R CB -0.579 29.856 30.300 0.224 0.000 0.864 129 R HN 0.334 nan 8.270 nan 0.000 0.440 130 T N 1.578 116.170 114.554 0.065 0.000 2.708 130 T HA -0.093 4.253 4.350 -0.007 0.000 0.266 130 T C 1.831 176.540 174.700 0.014 0.000 1.037 130 T CA 1.048 63.169 62.100 0.035 0.000 1.146 130 T CB -0.136 68.747 68.868 0.026 0.000 0.865 130 T HN 0.120 nan 8.240 nan 0.000 0.435 131 L N 0.311 121.538 121.223 0.006 0.000 2.083 131 L HA -0.085 4.251 4.340 -0.007 0.000 0.209 131 L C 2.689 179.526 176.870 -0.055 0.000 1.083 131 L CA 0.959 55.788 54.840 -0.018 0.000 0.752 131 L CB -0.472 41.576 42.059 -0.018 0.000 0.899 131 L HN 0.282 nan 8.230 nan 0.000 0.433 132 M N -0.942 118.602 119.600 -0.093 0.000 2.319 132 M HA -0.062 4.414 4.480 -0.007 0.000 0.265 132 M C 2.312 178.533 176.300 -0.131 0.000 1.068 132 M CA 1.433 56.575 55.300 -0.263 0.000 1.118 132 M CB -1.009 31.216 32.600 -0.624 0.000 1.395 132 M HN 0.250 nan 8.290 nan 0.000 0.435 133 A N 0.062 122.860 122.820 -0.036 0.000 2.178 133 A HA 0.441 4.757 4.320 -0.007 0.000 0.211 133 A C 1.462 179.050 177.584 0.006 0.000 1.157 133 A CA 0.561 52.604 52.037 0.010 0.000 0.780 133 A CB -0.471 18.550 19.000 0.035 0.000 0.828 133 A HN 0.375 nan 8.150 nan 0.000 0.476 134 A N 0.000 122.816 122.820 -0.006 0.000 2.254 134 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 134 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 134 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486