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 2uub_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.009 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 R N 0.711 121.220 120.500 0.015 0.000 2.404 3 R HA 0.276 4.615 4.340 -0.000 0.000 0.315 3 R C 0.277 176.597 176.300 0.033 0.000 1.032 3 R CA -0.142 55.972 56.100 0.025 0.000 0.992 3 R CB 0.094 30.408 30.300 0.024 0.000 0.959 3 R HN 0.640 nan 8.270 nan 0.000 0.428 4 I N 0.835 121.433 120.570 0.045 0.000 2.900 4 I HA 0.103 4.273 4.170 -0.000 0.000 0.251 4 I C 1.156 177.317 176.117 0.073 0.000 1.102 4 I CA 0.780 62.114 61.300 0.058 0.000 1.457 4 I CB -0.452 37.588 38.000 0.067 0.000 1.285 4 I HN 0.504 nan 8.210 nan 0.000 0.459 5 A N -0.196 122.675 122.820 0.085 0.000 2.637 5 A HA 0.645 4.965 4.320 -0.000 0.000 0.258 5 A C 0.466 178.099 177.584 0.081 0.000 1.250 5 A CA 0.035 52.130 52.037 0.097 0.000 0.931 5 A CB -0.571 18.505 19.000 0.127 0.000 1.488 5 A HN 0.297 nan 8.150 nan 0.000 0.464 6 G N 0.023 108.875 108.800 0.085 0.000 2.349 6 G HA2 0.365 4.324 3.960 -0.000 0.000 0.279 6 G HA3 0.365 4.324 3.960 -0.000 0.000 0.279 6 G C 0.767 175.701 174.900 0.057 0.000 0.739 6 G CA 1.002 46.142 45.100 0.068 0.000 1.132 6 G HN 2.271 nan 8.290 nan 0.000 0.306 7 V N -1.230 118.710 119.914 0.044 0.000 3.301 7 V HA -0.234 3.886 4.120 -0.000 0.000 0.170 7 V C 0.485 176.604 176.094 0.041 0.000 0.500 7 V CA 1.550 63.871 62.300 0.035 0.000 1.096 7 V CB -1.907 29.932 31.823 0.026 0.000 1.244 7 V HN 0.693 nan 8.190 nan 0.000 1.071 8 E N 1.388 121.620 120.200 0.054 0.000 2.338 8 E HA 0.615 4.965 4.350 -0.000 0.000 0.272 8 E C 0.038 176.665 176.600 0.044 0.000 1.029 8 E CA -0.168 56.270 56.400 0.063 0.000 0.872 8 E CB 1.482 31.235 29.700 0.088 0.000 1.015 8 E HN 0.854 nan 8.360 nan 0.000 0.417 9 I N 1.427 122.017 120.570 0.033 0.000 2.714 9 I HA 0.295 4.465 4.170 -0.000 0.000 0.276 9 I C -2.386 173.712 176.117 -0.033 0.000 1.196 9 I CA -1.967 59.336 61.300 0.004 0.000 1.068 9 I CB 0.875 38.876 38.000 0.001 0.000 1.291 9 I HN 0.094 nan 8.210 nan 0.000 0.530 10 P HA 0.728 nan 4.420 nan 0.000 0.281 10 P C -0.802 176.407 177.300 -0.152 0.000 1.264 10 P CA -0.640 62.351 63.100 -0.182 0.000 0.824 10 P CB 2.187 33.778 31.700 -0.183 0.000 1.092 11 R N 0.551 120.932 120.500 -0.198 0.000 2.825 11 R HA 0.213 4.553 4.340 -0.000 0.000 0.274 11 R C -0.353 175.879 176.300 -0.114 0.000 1.026 11 R CA -0.421 55.606 56.100 -0.121 0.000 0.867 11 R CB 0.127 30.380 30.300 -0.078 0.000 1.268 11 R HN 0.504 nan 8.270 nan 0.000 0.491 12 N N 0.507 119.163 118.700 -0.073 0.000 2.909 12 N HA -0.156 4.584 4.740 -0.000 0.000 0.242 12 N C -1.509 173.968 175.510 -0.054 0.000 0.975 12 N CA 1.925 54.942 53.050 -0.055 0.000 0.921 12 N CB -0.339 38.118 38.487 -0.050 0.000 1.112 12 N HN 0.613 nan 8.380 nan 0.000 0.581 13 K N 0.455 120.813 120.400 -0.071 0.000 2.435 13 K HA 0.429 4.749 4.320 -0.000 0.000 0.251 13 K C -0.136 176.442 176.600 -0.036 0.000 0.954 13 K CA -0.764 55.492 56.287 -0.052 0.000 0.820 13 K CB 1.645 34.099 32.500 -0.078 0.000 1.292 13 K HN 0.047 nan 8.250 nan 0.000 0.436 14 R N 0.528 121.021 120.500 -0.012 0.000 2.644 14 R HA -0.098 4.242 4.340 -0.000 0.000 0.265 14 R C 1.214 177.512 176.300 -0.003 0.000 0.985 14 R CA -0.156 55.942 56.100 -0.004 0.000 1.097 14 R CB -0.091 30.214 30.300 0.007 0.000 0.931 14 R HN 0.389 nan 8.270 nan 0.000 0.419 15 V N 2.145 122.058 119.914 -0.002 0.000 2.392 15 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 15 V C 1.630 177.735 176.094 0.019 0.000 1.059 15 V CA 2.275 64.577 62.300 0.003 0.000 1.051 15 V CB -0.842 30.983 31.823 0.003 0.000 0.658 15 V HN 0.853 nan 8.190 nan 0.000 0.455 16 D N 1.068 121.480 120.400 0.020 0.000 2.081 16 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 16 D C 2.016 178.349 176.300 0.055 0.000 0.986 16 D CA 1.614 55.631 54.000 0.028 0.000 0.837 16 D CB -1.251 39.560 40.800 0.018 0.000 0.985 16 D HN 0.235 nan 8.370 nan 0.000 0.448 17 V N 1.417 121.370 119.914 0.064 0.000 2.233 17 V HA -0.344 3.776 4.120 -0.000 0.000 0.252 17 V C 2.768 178.985 176.094 0.206 0.000 1.063 17 V CA 2.740 65.114 62.300 0.124 0.000 1.032 17 V CB -1.275 30.614 31.823 0.110 0.000 0.645 17 V HN 0.465 nan 8.190 nan 0.000 0.446 18 A N -0.671 122.197 122.820 0.080 0.000 1.917 18 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 18 A C 2.216 179.865 177.584 0.108 0.000 1.182 18 A CA 2.318 54.340 52.037 -0.025 0.000 0.633 18 A CB -0.702 18.242 19.000 -0.094 0.000 0.819 18 A HN 0.534 nan 8.150 nan 0.000 0.448 19 L N -0.843 120.439 121.223 0.098 0.000 2.187 19 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 19 L C 2.630 179.585 176.870 0.142 0.000 1.100 19 L CA 1.593 56.496 54.840 0.105 0.000 0.765 19 L CB -0.548 41.555 42.059 0.074 0.000 0.904 19 L HN 0.359 nan 8.230 nan 0.000 0.437 20 T N -1.528 113.133 114.554 0.178 0.000 2.929 20 T HA -0.178 4.172 4.350 -0.000 0.000 0.271 20 T C 1.277 176.054 174.700 0.128 0.000 1.085 20 T CA 0.950 63.122 62.100 0.119 0.000 1.125 20 T CB -0.231 68.680 68.868 0.073 0.000 0.874 20 T HN 0.261 nan 8.240 nan 0.000 0.494 21 Y N 0.805 121.118 120.300 0.021 0.000 2.632 21 Y HA 0.255 4.805 4.550 -0.000 0.000 0.301 21 Y C 0.990 176.922 175.900 0.055 0.000 1.172 21 Y CA -0.717 57.404 58.100 0.033 0.000 1.328 21 Y CB -0.786 37.690 38.460 0.027 0.000 1.016 21 Y HN 0.252 nan 8.280 nan 0.000 0.529 22 I N -0.948 119.737 120.570 0.192 0.000 2.662 22 I HA -0.083 4.087 4.170 -0.000 0.000 0.291 22 I C 1.361 177.577 176.117 0.166 0.000 1.046 22 I CA -0.540 60.857 61.300 0.162 0.000 1.361 22 I CB 0.615 38.696 38.000 0.136 0.000 1.429 22 I HN 0.008 nan 8.210 nan 0.000 0.558 23 Y N 4.376 124.695 120.300 0.031 0.000 2.194 23 Y HA -0.161 4.389 4.550 -0.000 0.000 0.239 23 Y C 2.146 178.036 175.900 -0.018 0.000 1.040 23 Y CA 1.581 59.683 58.100 0.004 0.000 1.036 23 Y CB -1.020 37.446 38.460 0.011 0.000 0.992 23 Y HN 0.614 nan 8.280 nan 0.000 0.486 24 G N 0.872 109.508 108.800 -0.273 0.000 2.842 24 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.203 24 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.203 24 G C 0.188 174.918 174.900 -0.283 0.000 1.172 24 G CA 0.293 45.166 45.100 -0.379 0.000 0.843 24 G HN 0.277 nan 8.290 nan 0.000 0.516 25 I N 0.797 121.257 120.570 -0.183 0.000 2.362 25 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 25 I C 0.798 176.816 176.117 -0.165 0.000 0.994 25 I CA -0.709 60.477 61.300 -0.189 0.000 1.158 25 I CB 1.739 39.706 38.000 -0.055 0.000 1.315 25 I HN 0.037 nan 8.210 nan 0.000 0.451 26 G N 4.011 112.680 108.800 -0.218 0.000 2.601 26 G HA2 0.270 4.230 3.960 -0.000 0.000 0.317 26 G HA3 0.270 4.230 3.960 -0.000 0.000 0.317 26 G C 0.509 175.336 174.900 -0.121 0.000 1.246 26 G CA -0.504 44.502 45.100 -0.157 0.000 1.012 26 G HN 0.654 nan 8.290 nan 0.000 0.494 27 K N -0.752 119.597 120.400 -0.085 0.000 2.160 27 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 27 K C 2.476 179.039 176.600 -0.061 0.000 1.047 27 K CA 1.750 58.004 56.287 -0.055 0.000 0.930 27 K CB -0.254 32.221 32.500 -0.042 0.000 0.720 27 K HN 0.434 nan 8.250 nan 0.000 0.450 28 A N 1.233 124.001 122.820 -0.086 0.000 1.840 28 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 28 A C 2.065 179.591 177.584 -0.096 0.000 1.198 28 A CA 1.275 53.264 52.037 -0.080 0.000 0.608 28 A CB -0.493 18.453 19.000 -0.090 0.000 0.839 28 A HN 0.284 nan 8.150 nan 0.000 0.443 29 R N -0.491 119.886 120.500 -0.205 0.000 2.127 29 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 29 R C 2.377 178.624 176.300 -0.089 0.000 1.134 29 R CA 1.063 56.971 56.100 -0.319 0.000 0.975 29 R CB -0.415 29.370 30.300 -0.859 0.000 0.865 29 R HN 0.557 nan 8.270 nan 0.000 0.447 30 A N 1.489 124.266 122.820 -0.071 0.000 1.832 30 A HA -0.213 4.107 4.320 -0.000 0.000 0.214 30 A C 2.005 179.590 177.584 0.002 0.000 1.200 30 A CA 1.505 53.540 52.037 -0.003 0.000 0.610 30 A CB -0.525 18.473 19.000 -0.003 0.000 0.842 30 A HN 0.236 nan 8.150 nan 0.000 0.444 31 K N -0.080 120.314 120.400 -0.010 0.000 2.173 31 K HA -0.266 4.054 4.320 -0.000 0.000 0.207 31 K C 1.974 178.569 176.600 -0.008 0.000 1.046 31 K CA 1.986 58.269 56.287 -0.008 0.000 0.929 31 K CB -0.160 32.335 32.500 -0.008 0.000 0.720 31 K HN 0.690 nan 8.250 nan 0.000 0.453 32 E N -0.110 120.094 120.200 0.007 0.000 1.999 32 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 32 E C 1.926 178.455 176.600 -0.119 0.000 0.995 32 E CA 1.018 57.422 56.400 0.007 0.000 0.825 32 E CB -0.275 29.495 29.700 0.116 0.000 0.777 32 E HN 0.379 nan 8.360 nan 0.000 0.459 33 A N 1.721 124.407 122.820 -0.224 0.000 1.915 33 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 33 A C 2.326 179.728 177.584 -0.303 0.000 1.198 33 A CA 1.944 53.598 52.037 -0.638 0.000 0.647 33 A CB -1.133 17.599 19.000 -0.447 0.000 0.825 33 A HN 0.417 nan 8.150 nan 0.000 0.456 34 L N -1.384 119.762 121.223 -0.128 0.000 2.081 34 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 34 L C 2.651 179.492 176.870 -0.049 0.000 1.080 34 L CA 2.019 56.822 54.840 -0.062 0.000 0.754 34 L CB -0.671 41.371 42.059 -0.027 0.000 0.893 34 L HN 0.563 nan 8.230 nan 0.000 0.433 35 E N 0.430 120.600 120.200 -0.050 0.000 2.006 35 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 35 E C 1.501 178.097 176.600 -0.008 0.000 0.993 35 E CA 0.923 57.311 56.400 -0.020 0.000 0.808 35 E CB 0.096 29.791 29.700 -0.007 0.000 0.764 35 E HN 0.279 nan 8.360 nan 0.000 0.449 36 K N 0.177 120.568 120.400 -0.015 0.000 2.795 36 K HA -0.023 4.297 4.320 -0.000 0.000 0.223 36 K C 0.159 176.813 176.600 0.089 0.000 0.965 36 K CA 0.535 56.865 56.287 0.071 0.000 1.092 36 K CB 0.154 32.788 32.500 0.224 0.000 0.900 36 K HN 0.096 nan 8.250 nan 0.000 0.483 37 T N -1.263 113.309 114.554 0.028 0.000 3.259 37 T HA 0.071 4.421 4.350 -0.000 0.000 0.287 37 T C 0.226 174.937 174.700 0.019 0.000 0.874 37 T CA 0.061 62.184 62.100 0.038 0.000 0.878 37 T CB 1.054 69.932 68.868 0.018 0.000 1.223 37 T HN 0.389 nan 8.240 nan 0.000 0.630 38 G N 2.567 111.374 108.800 0.011 0.000 2.331 38 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.254 38 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.254 38 G C -0.370 174.533 174.900 0.005 0.000 0.879 38 G CA 0.047 45.152 45.100 0.008 0.000 1.287 38 G HN 0.624 nan 8.290 nan 0.000 0.383 39 I N 0.859 121.429 120.570 0.001 0.000 2.571 39 I HA 0.158 4.328 4.170 -0.000 0.000 0.286 39 I C 0.294 176.411 176.117 -0.001 0.000 1.134 39 I CA -0.906 60.395 61.300 0.001 0.000 1.052 39 I CB 1.920 39.919 38.000 -0.000 0.000 1.237 39 I HN 0.470 nan 8.210 nan 0.000 0.435 40 N N 7.508 126.209 118.700 0.001 0.000 2.374 40 N HA 0.020 4.760 4.740 -0.000 0.000 0.269 40 N C -1.745 173.765 175.510 0.000 0.000 1.310 40 N CA -0.908 52.143 53.050 0.001 0.000 0.877 40 N CB 1.083 39.571 38.487 0.001 0.000 1.096 40 N HN 0.309 nan 8.380 nan 0.000 0.484 41 P HA -0.087 nan 4.420 nan 0.000 0.220 41 P C 0.495 177.797 177.300 0.002 0.000 1.148 41 P CA 0.757 63.858 63.100 0.001 0.000 0.803 41 P CB 0.208 31.908 31.700 0.001 0.000 0.782 42 A N -0.574 122.247 122.820 0.002 0.000 2.119 42 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 42 A C 1.102 178.686 177.584 -0.000 0.000 1.153 42 A CA 0.924 52.962 52.037 0.002 0.000 0.692 42 A CB -1.665 17.336 19.000 0.002 0.000 0.799 42 A HN 0.299 nan 8.150 nan 0.000 0.458 43 T N -0.727 113.827 114.554 -0.001 0.000 2.888 43 T HA 0.400 4.750 4.350 -0.000 0.000 0.301 43 T C 0.171 174.868 174.700 -0.006 0.000 1.001 43 T CA -0.602 61.496 62.100 -0.003 0.000 1.147 43 T CB 0.485 69.352 68.868 -0.002 0.000 0.931 43 T HN 0.255 nan 8.240 nan 0.000 0.541 44 R N 2.524 123.019 120.500 -0.008 0.000 2.679 44 R HA 0.237 4.577 4.340 -0.000 0.000 0.268 44 R C 1.531 177.822 176.300 -0.017 0.000 1.044 44 R CA -0.237 55.854 56.100 -0.015 0.000 1.105 44 R CB -0.020 30.271 30.300 -0.015 0.000 0.989 44 R HN 0.610 nan 8.270 nan 0.000 0.447 45 V N 3.735 123.634 119.914 -0.025 0.000 2.343 45 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 45 V C 1.975 178.057 176.094 -0.020 0.000 1.051 45 V CA 2.299 64.584 62.300 -0.025 0.000 1.036 45 V CB -0.650 31.149 31.823 -0.040 0.000 0.654 45 V HN 0.827 nan 8.190 nan 0.000 0.451 46 K N 0.106 120.492 120.400 -0.022 0.000 2.360 46 K HA -0.176 4.144 4.320 -0.000 0.000 0.201 46 K C 0.868 177.461 176.600 -0.011 0.000 1.046 46 K CA 1.780 58.056 56.287 -0.017 0.000 0.945 46 K CB -0.261 32.228 32.500 -0.018 0.000 0.750 46 K HN 0.408 nan 8.250 nan 0.000 0.464 47 D N 0.977 121.371 120.400 -0.010 0.000 2.340 47 D HA 0.142 4.782 4.640 -0.000 0.000 0.217 47 D C 0.569 176.867 176.300 -0.005 0.000 1.081 47 D CA -0.026 53.970 54.000 -0.007 0.000 0.842 47 D CB 0.207 41.003 40.800 -0.006 0.000 0.934 47 D HN 0.172 nan 8.370 nan 0.000 0.511 48 L N 0.519 121.739 121.223 -0.005 0.000 2.474 48 L HA 0.112 4.452 4.340 -0.000 0.000 0.259 48 L C 0.815 177.685 176.870 -0.000 0.000 1.232 48 L CA 0.379 55.218 54.840 -0.002 0.000 0.821 48 L CB 0.488 42.547 42.059 -0.001 0.000 1.108 48 L HN -0.200 nan 8.230 nan 0.000 0.495 49 T N -0.373 114.182 114.554 0.002 0.000 2.859 49 T HA 0.078 4.428 4.350 -0.000 0.000 0.281 49 T C 0.734 175.437 174.700 0.004 0.000 1.005 49 T CA -0.440 61.662 62.100 0.003 0.000 1.025 49 T CB 1.730 70.600 68.868 0.003 0.000 0.977 49 T HN 0.591 nan 8.240 nan 0.000 0.458 50 E N 2.778 122.980 120.200 0.004 0.000 2.187 50 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 50 E C 2.006 178.610 176.600 0.006 0.000 1.004 50 E CA 1.918 58.321 56.400 0.005 0.000 0.813 50 E CB -0.309 29.393 29.700 0.004 0.000 0.736 50 E HN 0.719 nan 8.360 nan 0.000 0.468 51 A N 0.652 123.476 122.820 0.006 0.000 1.845 51 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 51 A C 2.102 179.692 177.584 0.010 0.000 1.195 51 A CA 1.778 53.819 52.037 0.007 0.000 0.616 51 A CB -0.708 18.295 19.000 0.006 0.000 0.832 51 A HN 0.393 nan 8.150 nan 0.000 0.443 52 E N -0.349 119.857 120.200 0.010 0.000 2.038 52 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 52 E C 2.021 178.630 176.600 0.015 0.000 1.000 52 E CA 1.339 57.746 56.400 0.012 0.000 0.803 52 E CB -0.481 29.224 29.700 0.008 0.000 0.750 52 E HN 0.323 nan 8.360 nan 0.000 0.448 53 V N 1.295 121.216 119.914 0.013 0.000 2.231 53 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 53 V C 2.431 178.538 176.094 0.021 0.000 1.058 53 V CA 1.970 64.279 62.300 0.015 0.000 1.022 53 V CB -0.569 31.260 31.823 0.011 0.000 0.640 53 V HN 0.147 nan 8.190 nan 0.000 0.445 54 V N -0.214 119.710 119.914 0.017 0.000 2.255 54 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 54 V C 2.530 178.638 176.094 0.023 0.000 1.051 54 V CA 2.527 64.837 62.300 0.018 0.000 1.018 54 V CB -0.903 30.927 31.823 0.012 0.000 0.641 54 V HN 0.494 nan 8.190 nan 0.000 0.445 55 R N -0.412 120.102 120.500 0.023 0.000 2.117 55 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 55 R C 2.365 178.695 176.300 0.050 0.000 1.143 55 R CA 1.823 57.942 56.100 0.031 0.000 0.968 55 R CB -0.309 30.007 30.300 0.027 0.000 0.863 55 R HN 0.513 nan 8.270 nan 0.000 0.444 56 L N 0.377 121.626 121.223 0.044 0.000 2.005 56 L HA -0.190 4.151 4.340 -0.000 0.000 0.207 56 L C 2.786 179.698 176.870 0.070 0.000 1.072 56 L CA 1.498 56.369 54.840 0.051 0.000 0.744 56 L CB -0.393 41.687 42.059 0.035 0.000 0.895 56 L HN 0.236 nan 8.230 nan 0.000 0.433 57 R N -0.303 120.230 120.500 0.055 0.000 2.117 57 R HA -0.222 4.118 4.340 -0.000 0.000 0.243 57 R C 2.059 178.391 176.300 0.054 0.000 1.143 57 R CA 1.688 57.822 56.100 0.056 0.000 0.968 57 R CB -0.066 30.258 30.300 0.040 0.000 0.863 57 R HN 0.421 nan 8.270 nan 0.000 0.444 58 E N 0.099 120.325 120.200 0.044 0.000 2.000 58 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 58 E C 1.718 178.328 176.600 0.016 0.000 1.011 58 E CA 1.461 57.871 56.400 0.018 0.000 0.836 58 E CB -1.082 28.622 29.700 0.008 0.000 0.778 58 E HN 0.354 nan 8.360 nan 0.000 0.462 59 Y N 2.062 122.300 120.300 -0.103 0.000 1.977 59 Y HA -0.322 4.228 4.550 -0.000 0.000 0.264 59 Y C 2.499 178.234 175.900 -0.274 0.000 1.167 59 Y CA 1.720 59.704 58.100 -0.194 0.000 1.102 59 Y CB -0.890 37.462 38.460 -0.179 0.000 0.948 59 Y HN -0.150 nan 8.280 nan 0.000 0.489 60 V N 0.907 120.932 119.914 0.185 0.000 2.218 60 V HA -0.410 3.710 4.120 -0.000 0.000 0.251 60 V C 2.333 178.492 176.094 0.108 0.000 1.057 60 V CA 2.559 64.950 62.300 0.151 0.000 1.022 60 V CB -0.966 30.988 31.823 0.218 0.000 0.645 60 V HN 0.493 nan 8.190 nan 0.000 0.451 61 E N -0.127 120.125 120.200 0.087 0.000 2.171 61 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 61 E C 1.768 178.376 176.600 0.014 0.000 0.997 61 E CA 1.661 58.100 56.400 0.065 0.000 0.810 61 E CB -0.367 29.360 29.700 0.046 0.000 0.738 61 E HN 0.708 nan 8.360 nan 0.000 0.467 62 N N -0.640 118.025 118.700 -0.058 0.000 2.236 62 N HA 0.029 4.769 4.740 -0.000 0.000 0.196 62 N C 0.800 176.182 175.510 -0.213 0.000 1.114 62 N CA 0.152 53.133 53.050 -0.114 0.000 0.859 62 N CB 0.579 38.990 38.487 -0.128 0.000 0.982 62 N HN -0.012 nan 8.380 nan 0.000 0.493 63 T N -0.679 113.674 114.554 -0.335 0.000 3.023 63 T HA 0.125 4.475 4.350 -0.000 0.000 0.249 63 T C -0.140 174.317 174.700 -0.405 0.000 1.050 63 T CA 0.325 62.087 62.100 -0.562 0.000 1.088 63 T CB 0.461 68.701 68.868 -1.048 0.000 0.946 63 T HN 0.166 nan 8.240 nan 0.000 0.480 64 W N 1.721 123.058 121.300 0.062 0.000 2.950 64 W HA 0.572 5.232 4.660 -0.000 0.000 0.340 64 W C -0.357 176.181 176.519 0.032 0.000 1.139 64 W CA -1.722 55.650 57.345 0.044 0.000 1.188 64 W CB 1.232 30.723 29.460 0.051 0.000 1.426 64 W HN -0.180 nan 8.180 nan 0.000 0.531 65 K N 2.222 122.782 120.400 0.266 0.000 2.258 65 K HA 0.546 4.866 4.320 -0.000 0.000 0.284 65 K C -0.359 176.325 176.600 0.140 0.000 1.051 65 K CA 0.094 56.475 56.287 0.157 0.000 0.923 65 K CB 0.480 33.044 32.500 0.107 0.000 1.046 65 K HN 0.455 nan 8.250 nan 0.000 0.474 66 L N 1.379 122.690 121.223 0.146 0.000 2.563 66 L HA 0.375 4.715 4.340 -0.000 0.000 0.255 66 L C -0.048 176.965 176.870 0.238 0.000 1.444 66 L CA -1.293 53.637 54.840 0.150 0.000 1.526 66 L CB 0.048 42.207 42.059 0.166 0.000 1.929 66 L HN 0.590 nan 8.230 nan 0.000 0.563 67 E N 1.112 121.499 120.200 0.311 0.000 3.375 67 E HA -0.245 4.105 4.350 -0.000 0.000 0.315 67 E C 0.999 177.699 176.600 0.167 0.000 0.905 67 E CA 1.298 57.864 56.400 0.277 0.000 1.015 67 E CB -0.164 29.625 29.700 0.147 0.000 1.061 67 E HN 0.805 nan 8.360 nan 0.000 0.491 68 G N 3.497 112.330 108.800 0.055 0.000 4.116 68 G HA2 -0.530 3.430 3.960 -0.000 0.000 0.257 68 G HA3 -0.530 3.430 3.960 -0.000 0.000 0.257 68 G C 1.183 176.126 174.900 0.073 0.000 1.857 68 G CA 1.286 46.402 45.100 0.025 0.000 1.973 68 G HN 0.689 nan 8.290 nan 0.000 0.865 69 E N 0.300 120.552 120.200 0.087 0.000 2.097 69 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 69 E C 2.609 179.270 176.600 0.102 0.000 1.000 69 E CA 1.402 57.850 56.400 0.081 0.000 0.804 69 E CB -0.206 29.541 29.700 0.077 0.000 0.740 69 E HN 0.599 nan 8.360 nan 0.000 0.454 70 L N 0.289 121.608 121.223 0.160 0.000 1.988 70 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 70 L C 2.727 179.720 176.870 0.204 0.000 1.071 70 L CA 1.365 56.305 54.840 0.167 0.000 0.744 70 L CB -0.290 41.873 42.059 0.173 0.000 0.893 70 L HN 0.164 nan 8.230 nan 0.000 0.433 71 R N -0.250 120.434 120.500 0.307 0.000 2.136 71 R HA -0.271 4.069 4.340 -0.000 0.000 0.242 71 R C 2.204 178.550 176.300 0.078 0.000 1.131 71 R CA 1.866 58.072 56.100 0.176 0.000 0.937 71 R CB -0.790 29.499 30.300 -0.019 0.000 0.863 71 R HN 0.497 nan 8.270 nan 0.000 0.435 72 A N 0.777 123.629 122.820 0.053 0.000 1.978 72 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 72 A C 2.060 179.661 177.584 0.027 0.000 1.170 72 A CA 1.597 53.651 52.037 0.027 0.000 0.636 72 A CB -0.437 18.577 19.000 0.023 0.000 0.810 72 A HN 0.483 nan 8.150 nan 0.000 0.448 73 E N -0.192 120.034 120.200 0.043 0.000 2.028 73 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 73 E C 1.944 178.555 176.600 0.019 0.000 0.984 73 E CA 1.413 57.831 56.400 0.031 0.000 0.800 73 E CB -0.109 29.614 29.700 0.038 0.000 0.758 73 E HN 0.326 nan 8.360 nan 0.000 0.448 74 V N 1.616 121.550 119.914 0.033 0.000 2.287 74 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 74 V C 2.530 178.615 176.094 -0.015 0.000 1.053 74 V CA 1.925 64.234 62.300 0.015 0.000 1.027 74 V CB -0.965 30.885 31.823 0.046 0.000 0.646 74 V HN 0.424 nan 8.190 nan 0.000 0.447 75 A N 0.062 122.878 122.820 -0.007 0.000 1.908 75 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 75 A C 2.457 180.016 177.584 -0.042 0.000 1.181 75 A CA 2.330 54.347 52.037 -0.033 0.000 0.627 75 A CB -0.876 18.113 19.000 -0.019 0.000 0.818 75 A HN 0.601 nan 8.150 nan 0.000 0.445 76 A N 0.323 123.130 122.820 -0.022 0.000 1.883 76 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 76 A C 2.000 179.566 177.584 -0.031 0.000 1.186 76 A CA 1.836 53.861 52.037 -0.020 0.000 0.624 76 A CB -0.734 18.263 19.000 -0.006 0.000 0.822 76 A HN 0.584 nan 8.150 nan 0.000 0.444 77 N N 0.235 118.916 118.700 -0.031 0.000 2.018 77 N HA -0.159 4.581 4.740 -0.000 0.000 0.196 77 N C 1.757 177.225 175.510 -0.071 0.000 1.043 77 N CA 1.858 54.886 53.050 -0.036 0.000 0.856 77 N CB -0.542 37.929 38.487 -0.027 0.000 1.042 77 N HN 0.566 nan 8.380 nan 0.000 0.423 78 I N 1.409 121.900 120.570 -0.130 0.000 2.248 78 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 78 I C 2.514 178.528 176.117 -0.172 0.000 1.107 78 I CA 1.152 62.295 61.300 -0.260 0.000 1.373 78 I CB -0.232 37.528 38.000 -0.401 0.000 1.055 78 I HN 0.195 nan 8.210 nan 0.000 0.418 79 K N 1.042 121.380 120.400 -0.103 0.000 2.148 79 K HA -0.188 4.132 4.320 -0.000 0.000 0.204 79 K C 2.345 178.923 176.600 -0.037 0.000 1.050 79 K CA 0.999 57.250 56.287 -0.061 0.000 0.942 79 K CB -0.007 32.468 32.500 -0.041 0.000 0.724 79 K HN 0.189 nan 8.250 nan 0.000 0.446 80 R N 0.807 121.286 120.500 -0.034 0.000 2.070 80 R HA -0.080 4.260 4.340 -0.000 0.000 0.233 80 R C 2.381 178.677 176.300 -0.005 0.000 1.137 80 R CA 1.298 57.389 56.100 -0.014 0.000 0.945 80 R CB -0.378 29.916 30.300 -0.010 0.000 0.845 80 R HN 0.219 nan 8.270 nan 0.000 0.430 81 L N 0.370 121.588 121.223 -0.008 0.000 2.129 81 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 81 L C 2.561 179.448 176.870 0.027 0.000 1.087 81 L CA 1.503 56.355 54.840 0.020 0.000 0.757 81 L CB -0.297 41.790 42.059 0.047 0.000 0.896 81 L HN 0.391 nan 8.230 nan 0.000 0.434 82 M N -1.238 118.368 119.600 0.009 0.000 2.216 82 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 82 M C 1.783 178.091 176.300 0.013 0.000 1.080 82 M CA 1.199 56.509 55.300 0.016 0.000 1.153 82 M CB -0.496 32.107 32.600 0.005 0.000 1.356 82 M HN 0.127 nan 8.290 nan 0.000 0.432 83 D N 1.674 122.078 120.400 0.006 0.000 2.106 83 D HA -0.077 4.562 4.640 -0.000 0.000 0.191 83 D C 0.952 177.260 176.300 0.013 0.000 0.997 83 D CA 1.026 55.031 54.000 0.007 0.000 0.834 83 D CB -0.572 40.230 40.800 0.003 0.000 0.956 83 D HN 0.443 nan 8.370 nan 0.000 0.448 84 I N -0.881 119.699 120.570 0.016 0.000 2.452 84 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 84 I C 1.174 177.309 176.117 0.029 0.000 1.079 84 I CA -0.454 60.859 61.300 0.021 0.000 1.387 84 I CB 1.050 39.063 38.000 0.022 0.000 1.404 84 I HN -0.188 nan 8.210 nan 0.000 0.522 85 G N 6.797 115.616 108.800 0.031 0.000 3.297 85 G HA2 0.030 3.990 3.960 -0.000 0.000 0.225 85 G HA3 0.030 3.990 3.960 -0.000 0.000 0.225 85 G C 0.634 175.569 174.900 0.058 0.000 1.171 85 G CA -0.094 45.030 45.100 0.040 0.000 1.652 85 G HN 0.975 nan 8.290 nan 0.000 0.564 86 C N -1.526 117.811 119.300 0.060 0.000 2.595 86 C HA 0.444 4.904 4.460 -0.000 0.000 0.384 86 C C 1.662 176.723 174.990 0.117 0.000 1.289 86 C CA -1.354 57.716 59.018 0.087 0.000 2.372 86 C CB 0.347 28.132 27.740 0.074 0.000 2.593 86 C HN 0.522 nan 8.230 nan 0.000 0.639 87 Y N 1.774 122.083 120.300 0.015 0.000 2.128 87 Y HA -0.104 4.446 4.550 -0.000 0.000 0.284 87 Y C 2.834 178.740 175.900 0.009 0.000 1.154 87 Y CA 2.494 60.599 58.100 0.009 0.000 1.149 87 Y CB -0.588 37.873 38.460 0.002 0.000 0.976 87 Y HN 0.850 nan 8.280 nan 0.000 0.505 88 R N -0.241 120.214 120.500 -0.075 0.000 2.133 88 R HA -0.199 4.141 4.340 -0.000 0.000 0.247 88 R C 2.402 178.635 176.300 -0.112 0.000 1.151 88 R CA 1.539 57.543 56.100 -0.159 0.000 0.971 88 R CB -0.920 29.382 30.300 0.003 0.000 0.866 88 R HN 0.584 nan 8.270 nan 0.000 0.447 89 G N 0.458 109.254 108.800 -0.006 0.000 2.408 89 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 89 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 89 G C 1.450 176.350 174.900 -0.001 0.000 1.150 89 G CA 0.236 45.370 45.100 0.058 0.000 0.776 89 G HN 0.225 nan 8.290 nan 0.000 0.542 90 L N 0.052 121.230 121.223 -0.075 0.000 2.042 90 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 90 L C 3.204 179.991 176.870 -0.138 0.000 1.076 90 L CA 0.938 55.730 54.840 -0.081 0.000 0.749 90 L CB -0.172 41.853 42.059 -0.057 0.000 0.893 90 L HN 0.124 nan 8.230 nan 0.000 0.432 91 R N -1.028 119.299 120.500 -0.288 0.000 2.075 91 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 91 R C 2.130 178.309 176.300 -0.202 0.000 1.126 91 R CA 1.125 57.048 56.100 -0.294 0.000 0.963 91 R CB -1.193 28.843 30.300 -0.440 0.000 0.858 91 R HN 0.495 nan 8.270 nan 0.000 0.435 92 H N 0.649 119.654 119.070 -0.109 0.000 2.352 92 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 92 H C 2.189 177.486 175.328 -0.052 0.000 1.097 92 H CA 1.613 57.621 56.048 -0.067 0.000 1.311 92 H CB -0.071 29.658 29.762 -0.055 0.000 1.377 92 H HN 0.168 nan 8.280 nan 0.000 0.504 93 R N 0.869 121.413 120.500 0.072 0.000 2.091 93 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 93 R C 1.841 178.146 176.300 0.009 0.000 1.136 93 R CA 1.218 57.337 56.100 0.032 0.000 0.959 93 R CB 0.176 30.486 30.300 0.017 0.000 0.856 93 R HN 0.160 nan 8.270 nan 0.000 0.437 94 R N -0.619 119.871 120.500 -0.016 0.000 2.297 94 R HA 0.097 4.437 4.340 -0.000 0.000 0.197 94 R C 0.925 177.212 176.300 -0.023 0.000 0.943 94 R CA 0.792 56.880 56.100 -0.020 0.000 1.038 94 R CB 0.072 30.354 30.300 -0.031 0.000 0.957 94 R HN 0.503 nan 8.270 nan 0.000 0.484 95 G N 1.867 110.653 108.800 -0.024 0.000 2.246 95 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.273 95 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.273 95 G C -0.119 174.754 174.900 -0.045 0.000 1.055 95 G CA 0.192 45.280 45.100 -0.020 0.000 0.851 95 G HN 0.203 nan 8.290 nan 0.000 0.500 96 L N -0.839 120.334 121.223 -0.083 0.000 2.319 96 L HA 0.568 4.908 4.340 -0.000 0.000 0.267 96 L C -1.881 174.913 176.870 -0.128 0.000 1.011 96 L CA -2.825 51.964 54.840 -0.085 0.000 0.818 96 L CB 1.675 43.690 42.059 -0.075 0.000 1.316 96 L HN -0.160 nan 8.230 nan 0.000 0.432 97 P HA -0.092 nan 4.420 nan 0.000 0.268 97 P C 0.109 177.314 177.300 -0.159 0.000 1.189 97 P CA 0.204 63.243 63.100 -0.101 0.000 0.771 97 P CB 0.624 32.292 31.700 -0.054 0.000 0.822 98 V N 2.507 122.321 119.914 -0.166 0.000 3.484 98 V HA 0.099 4.219 4.120 -0.000 0.000 0.252 98 V C 1.274 177.313 176.094 -0.092 0.000 1.282 98 V CA 0.771 62.948 62.300 -0.205 0.000 1.104 98 V CB -0.279 31.363 31.823 -0.301 0.000 0.868 98 V HN 0.439 nan 8.190 nan 0.000 0.457 99 R N 1.588 122.056 120.500 -0.053 0.000 3.541 99 R HA 0.367 4.707 4.340 -0.000 0.000 0.277 99 R C 1.090 177.392 176.300 0.004 0.000 1.539 99 R CA 0.469 56.560 56.100 -0.015 0.000 1.338 99 R CB -0.171 30.122 30.300 -0.013 0.000 1.343 99 R HN 0.426 nan 8.270 nan 0.000 0.623 100 G N 1.933 110.746 108.800 0.021 0.000 2.372 100 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.297 100 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.297 100 G C -0.345 174.568 174.900 0.022 0.000 1.005 100 G CA 0.221 45.346 45.100 0.042 0.000 1.173 100 G HN 0.395 nan 8.290 nan 0.000 0.511 101 Q N -1.023 118.784 119.800 0.011 0.000 2.297 101 Q HA 0.673 5.013 4.340 -0.000 0.000 0.269 101 Q C 0.715 176.720 176.000 0.009 0.000 1.051 101 Q CA -0.997 54.809 55.803 0.005 0.000 0.869 101 Q CB 1.063 29.798 28.738 -0.005 0.000 1.346 101 Q HN 0.702 nan 8.270 nan 0.000 0.457 102 R N -0.717 119.786 120.500 0.006 0.000 2.643 102 R HA 0.256 4.596 4.340 -0.000 0.000 0.270 102 R C 0.163 176.465 176.300 0.003 0.000 1.061 102 R CA 0.392 56.496 56.100 0.007 0.000 1.107 102 R CB 0.071 30.373 30.300 0.004 0.000 0.999 102 R HN 0.799 nan 8.270 nan 0.000 0.460 103 T N -2.198 112.359 114.554 0.006 0.000 3.043 103 T HA 0.143 4.493 4.350 -0.000 0.000 0.272 103 T C 1.509 176.210 174.700 0.002 0.000 0.990 103 T CA -0.475 61.626 62.100 0.002 0.000 0.897 103 T CB 0.048 68.918 68.868 0.004 0.000 1.111 103 T HN 0.664 nan 8.240 nan 0.000 0.529 104 R N 2.044 122.546 120.500 0.003 0.000 2.120 104 R HA 0.001 4.341 4.340 -0.000 0.000 0.234 104 R C 0.793 177.093 176.300 0.001 0.000 1.123 104 R CA 1.739 57.841 56.100 0.002 0.000 0.975 104 R CB -0.127 30.175 30.300 0.003 0.000 0.866 104 R HN 0.650 nan 8.270 nan 0.000 0.446 105 T N -3.204 111.349 114.554 -0.000 0.000 2.716 105 T HA 0.361 4.711 4.350 -0.000 0.000 0.286 105 T C -0.294 174.405 174.700 -0.003 0.000 1.052 105 T CA -0.795 61.304 62.100 -0.001 0.000 1.024 105 T CB 1.064 69.931 68.868 -0.001 0.000 1.349 105 T HN 0.246 nan 8.240 nan 0.000 0.525 106 N N 0.846 119.544 118.700 -0.003 0.000 1.177 106 N HA -0.279 4.461 4.740 -0.000 0.000 0.103 106 N C 1.147 176.654 175.510 -0.006 0.000 0.767 106 N CA 2.325 55.372 53.050 -0.005 0.000 0.829 106 N CB -1.684 36.800 38.487 -0.005 0.000 0.988 106 N HN 2.243 nan 8.380 nan 0.000 0.668 107 A N -2.109 120.707 122.820 -0.008 0.000 2.860 107 A HA -0.285 4.035 4.320 -0.000 0.000 0.267 107 A C 1.408 178.985 177.584 -0.011 0.000 1.421 107 A CA 1.951 53.981 52.037 -0.011 0.000 0.831 107 A CB -1.176 17.816 19.000 -0.012 0.000 1.041 107 A HN 0.505 nan 8.150 nan 0.000 0.623 108 R N -0.781 119.714 120.500 -0.008 0.000 2.093 108 R HA -0.016 4.324 4.340 -0.000 0.000 0.224 108 R C 2.059 178.355 176.300 -0.007 0.000 1.101 108 R CA 1.672 57.767 56.100 -0.007 0.000 0.979 108 R CB -1.390 28.906 30.300 -0.006 0.000 0.877 108 R HN 0.663 nan 8.270 nan 0.000 0.441 109 T N 1.076 115.626 114.554 -0.008 0.000 2.759 109 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 109 T C 1.914 176.610 174.700 -0.007 0.000 1.042 109 T CA 1.738 63.834 62.100 -0.007 0.000 1.140 109 T CB -0.090 68.774 68.868 -0.007 0.000 0.864 109 T HN 0.097 nan 8.240 nan 0.000 0.455 110 R N 0.784 121.277 120.500 -0.012 0.000 2.100 110 R HA 0.174 4.514 4.340 -0.000 0.000 0.220 110 R C 2.212 178.505 176.300 -0.012 0.000 1.091 110 R CA 1.089 57.180 56.100 -0.015 0.000 0.986 110 R CB 0.045 30.327 30.300 -0.029 0.000 0.888 110 R HN 0.261 nan 8.270 nan 0.000 0.444 111 K N -0.794 119.599 120.400 -0.012 0.000 2.243 111 K HA 0.198 4.518 4.320 -0.000 0.000 0.201 111 K C 0.765 177.361 176.600 -0.006 0.000 1.051 111 K CA 0.620 56.901 56.287 -0.009 0.000 0.970 111 K CB 0.247 32.742 32.500 -0.009 0.000 0.755 111 K HN 0.346 nan 8.250 nan 0.000 0.465 112 G N 1.705 110.502 108.800 -0.005 0.000 2.508 112 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 112 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 112 G C -2.690 172.208 174.900 -0.004 0.000 1.287 112 G CA -0.642 44.456 45.100 -0.004 0.000 0.916 112 G HN 0.047 nan 8.290 nan 0.000 0.574 113 P HA 0.322 nan 4.420 nan 0.000 0.272 113 P C -0.195 177.103 177.300 -0.003 0.000 1.223 113 P CA -0.141 62.957 63.100 -0.003 0.000 0.784 113 P CB 0.432 32.131 31.700 -0.003 0.000 0.923 114 R N 1.835 122.334 120.500 -0.003 0.000 2.449 114 R HA 0.092 4.432 4.340 -0.000 0.000 0.296 114 R C 0.225 176.524 176.300 -0.002 0.000 1.047 114 R CA 0.086 56.184 56.100 -0.002 0.000 1.018 114 R CB -0.041 30.258 30.300 -0.002 0.000 0.962 114 R HN 0.320 nan 8.270 nan 0.000 0.428 115 K N 2.282 122.681 120.400 -0.002 0.000 2.319 115 K HA 0.117 4.437 4.320 -0.000 0.000 0.237 115 K C -0.486 176.113 176.600 -0.001 0.000 1.113 115 K CA -0.074 56.212 56.287 -0.001 0.000 1.072 115 K CB 1.076 33.575 32.500 -0.001 0.000 1.734 115 K HN 0.439 nan 8.250 nan 0.000 0.429 116 T N 0.824 115.378 114.554 -0.001 0.000 2.932 116 T HA 0.176 4.526 4.350 -0.000 0.000 0.312 116 T C 0.846 175.546 174.700 -0.000 0.000 1.071 116 T CA -0.356 61.744 62.100 -0.001 0.000 1.128 116 T CB 0.546 69.414 68.868 -0.001 0.000 0.984 116 T HN 0.302 nan 8.240 nan 0.000 0.549 117 V N -0.800 119.113 119.914 -0.000 0.000 5.994 117 V HA 1.018 5.138 4.120 -0.000 0.000 0.290 117 V C -0.716 175.378 176.094 0.000 0.000 1.597 117 V CA -0.837 61.463 62.300 0.000 0.000 0.696 117 V CB 1.118 32.941 31.823 0.000 0.000 1.436 117 V HN 0.963 nan 8.190 nan 0.000 0.409 118 A N 0.260 123.080 122.820 0.000 0.000 2.768 118 A HA 0.843 5.163 4.320 -0.000 0.000 0.299 118 A C 0.066 177.650 177.584 0.000 0.000 1.171 118 A CA 0.138 52.175 52.037 0.000 0.000 0.759 118 A CB 0.196 19.196 19.000 0.000 0.000 1.267 118 A HN 1.700 nan 8.150 nan 0.000 0.421 119 G N 0.452 109.252 108.800 0.000 0.000 2.553 119 G HA2 0.405 4.365 3.960 -0.000 0.000 0.278 119 G HA3 0.405 4.365 3.960 -0.000 0.000 0.278 119 G C 0.323 175.223 174.900 0.000 0.000 1.349 119 G CA -0.635 44.465 45.100 0.000 0.000 1.037 119 G HN 0.807 nan 8.290 nan 0.000 0.508 120 K N 0.030 120.430 120.400 0.000 0.000 2.320 120 K HA -0.038 4.282 4.320 -0.000 0.000 0.269 120 K C 0.574 177.174 176.600 0.000 0.000 1.182 120 K CA 0.663 56.950 56.287 0.000 0.000 1.190 120 K CB -0.338 32.162 32.500 0.000 0.000 0.850 120 K HN 0.356 nan 8.250 nan 0.000 0.467 121 K N 3.612 124.012 120.400 0.000 0.000 2.862 121 K HA 0.035 4.355 4.320 -0.000 0.000 0.229 121 K C -0.058 176.542 176.600 -0.000 0.000 1.107 121 K CA -0.112 56.175 56.287 -0.000 0.000 1.222 121 K CB 0.214 32.714 32.500 -0.000 0.000 1.067 121 K HN 0.229 nan 8.250 nan 0.000 0.464 122 K N 1.135 121.535 120.400 -0.000 0.000 3.257 122 K HA 0.318 4.638 4.320 -0.000 0.000 0.196 122 K C -1.716 174.884 176.600 -0.000 0.000 1.089 122 K CA -0.261 56.026 56.287 -0.000 0.000 0.959 122 K CB 1.113 33.612 32.500 -0.000 0.000 0.719 122 K HN 0.128 nan 8.250 nan 0.000 0.446 123 A N 0.823 123.643 122.820 -0.000 0.000 2.547 123 A HA 0.501 4.821 4.320 -0.000 0.000 0.298 123 A C -2.869 174.714 177.584 -0.000 0.000 1.062 123 A CA -1.054 50.983 52.037 -0.000 0.000 0.748 123 A CB 0.700 19.700 19.000 -0.000 0.000 1.288 123 A HN 0.136 nan 8.150 nan 0.000 0.396 124 P HA 0.201 nan 4.420 nan 0.000 0.263 124 P C 0.837 178.137 177.300 -0.000 0.000 1.345 124 P CA -0.191 62.908 63.100 -0.000 0.000 1.119 124 P CB 0.474 32.174 31.700 -0.000 0.000 1.363 125 R N 2.885 123.385 120.500 -0.000 0.000 2.193 125 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 125 R C 0.523 176.822 176.300 -0.000 0.000 1.110 125 R CA 0.716 56.816 56.100 -0.000 0.000 0.988 125 R CB -1.042 29.258 30.300 -0.000 0.000 0.871 125 R HN 0.232 nan 8.270 nan 0.000 0.458 126 K N 0.000 120.400 120.400 -0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 126 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543