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 3oi4_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKT 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 0.000 177.603 177.584 0.031 0.000 1.274 2 A CA 0.000 52.053 52.037 0.026 0.000 0.836 2 A CB 0.000 19.015 19.000 0.025 0.000 0.831 3 R N 2.826 123.343 120.500 0.029 0.000 2.488 3 R HA 0.113 4.453 4.340 -0.000 0.000 0.306 3 R C 0.988 177.312 176.300 0.039 0.000 1.271 3 R CA -0.165 55.955 56.100 0.033 0.000 1.022 3 R CB -0.575 29.741 30.300 0.027 0.000 1.054 3 R HN 0.699 nan 8.270 nan 0.000 0.500 4 I N 1.230 121.829 120.570 0.049 0.000 2.102 4 I HA -0.133 4.037 4.170 -0.000 0.000 0.228 4 I C 1.490 177.645 176.117 0.064 0.000 1.057 4 I CA 1.063 62.398 61.300 0.059 0.000 1.334 4 I CB -1.210 36.833 38.000 0.071 0.000 1.096 4 I HN 0.383 nan 8.210 nan 0.000 0.396 5 A N 0.215 123.081 122.820 0.076 0.000 2.251 5 A HA 0.458 4.778 4.320 -0.000 0.000 0.278 5 A C 1.646 179.266 177.584 0.059 0.000 1.206 5 A CA 0.253 52.338 52.037 0.079 0.000 0.822 5 A CB -0.680 18.380 19.000 0.099 0.000 1.187 5 A HN 0.517 nan 8.150 nan 0.000 0.504 6 G N -1.664 107.169 108.800 0.056 0.000 2.513 6 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.219 6 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.219 6 G C 0.725 175.645 174.900 0.033 0.000 1.160 6 G CA 1.914 47.038 45.100 0.039 0.000 0.767 6 G HN 1.012 nan 8.290 nan 0.000 0.571 7 V N -0.487 119.449 119.914 0.036 0.000 3.392 7 V HA 0.221 4.341 4.120 -0.000 0.000 0.294 7 V C -0.205 175.911 176.094 0.037 0.000 1.561 7 V CA -0.213 62.104 62.300 0.029 0.000 1.056 7 V CB 0.702 32.536 31.823 0.018 0.000 0.882 7 V HN 0.279 nan 8.190 nan 0.000 0.440 8 E N 1.345 121.577 120.200 0.053 0.000 2.073 8 E HA 0.560 4.910 4.350 -0.000 0.000 0.269 8 E C -1.319 175.328 176.600 0.077 0.000 0.917 8 E CA -0.400 56.040 56.400 0.066 0.000 0.757 8 E CB 1.845 31.598 29.700 0.087 0.000 1.111 8 E HN 0.233 nan 8.360 nan 0.000 0.410 9 I N 5.212 125.824 120.570 0.070 0.000 2.382 9 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 9 I C -2.156 174.020 176.117 0.098 0.000 1.002 9 I CA -2.093 59.252 61.300 0.076 0.000 1.135 9 I CB 1.349 39.382 38.000 0.055 0.000 1.288 9 I HN 0.297 nan 8.210 nan 0.000 0.448 10 P HA 0.533 nan 4.420 nan 0.000 0.296 10 P C -0.695 176.677 177.300 0.120 0.000 1.306 10 P CA -0.640 62.572 63.100 0.187 0.000 0.818 10 P CB 1.650 33.472 31.700 0.203 0.000 0.969 11 R N 1.422 121.994 120.500 0.120 0.000 3.029 11 R HA 0.320 4.660 4.340 -0.000 0.000 0.239 11 R C 0.416 176.757 176.300 0.068 0.000 1.351 11 R CA -0.949 55.197 56.100 0.076 0.000 1.052 11 R CB 0.593 30.929 30.300 0.060 0.000 1.354 11 R HN 0.356 nan 8.270 nan 0.000 0.499 12 N N 1.130 119.859 118.700 0.047 0.000 2.666 12 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 12 N C -1.205 174.326 175.510 0.035 0.000 1.063 12 N CA 1.530 54.602 53.050 0.037 0.000 0.750 12 N CB -0.602 37.907 38.487 0.037 0.000 0.992 12 N HN 0.360 nan 8.380 nan 0.000 0.542 13 K N -0.420 119.998 120.400 0.029 0.000 2.533 13 K HA 0.347 4.667 4.320 -0.000 0.000 0.272 13 K C -0.061 176.538 176.600 -0.003 0.000 0.985 13 K CA -0.977 55.317 56.287 0.012 0.000 0.876 13 K CB 2.159 34.664 32.500 0.009 0.000 1.452 13 K HN 0.053 nan 8.250 nan 0.000 0.439 14 R N -0.010 120.481 120.500 -0.014 0.000 2.924 14 R HA -0.021 4.319 4.340 -0.000 0.000 0.272 14 R C 1.122 177.408 176.300 -0.023 0.000 1.012 14 R CA 0.057 56.147 56.100 -0.016 0.000 1.171 14 R CB -0.349 29.939 30.300 -0.019 0.000 1.086 14 R HN 0.518 nan 8.270 nan 0.000 0.489 15 V N -1.982 117.924 119.914 -0.014 0.000 2.951 15 V HA -0.154 3.966 4.120 -0.000 0.000 0.255 15 V C 1.462 177.547 176.094 -0.015 0.000 1.088 15 V CA 1.557 63.852 62.300 -0.007 0.000 1.109 15 V CB -0.826 31.001 31.823 0.006 0.000 0.724 15 V HN 0.852 nan 8.190 nan 0.000 0.471 16 D N 1.772 122.158 120.400 -0.024 0.000 2.097 16 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 16 D C 1.928 178.189 176.300 -0.065 0.000 0.989 16 D CA 1.968 55.951 54.000 -0.029 0.000 0.827 16 D CB -0.993 39.791 40.800 -0.026 0.000 0.966 16 D HN 0.392 nan 8.370 nan 0.000 0.456 17 V N 0.616 120.466 119.914 -0.106 0.000 2.788 17 V HA 0.023 4.143 4.120 -0.000 0.000 0.251 17 V C 2.612 178.524 176.094 -0.304 0.000 1.068 17 V CA 1.087 63.264 62.300 -0.206 0.000 1.090 17 V CB -0.663 31.026 31.823 -0.223 0.000 0.710 17 V HN 0.373 nan 8.190 nan 0.000 0.467 18 A N 0.584 123.295 122.820 -0.181 0.000 1.859 18 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 18 A C 2.119 179.663 177.584 -0.068 0.000 1.198 18 A CA 1.805 53.770 52.037 -0.120 0.000 0.629 18 A CB -0.662 18.325 19.000 -0.022 0.000 0.830 18 A HN 0.377 nan 8.150 nan 0.000 0.446 19 L N 0.197 121.406 121.223 -0.025 0.000 2.187 19 L HA -0.158 4.182 4.340 -0.000 0.000 0.213 19 L C 2.630 179.505 176.870 0.007 0.000 1.100 19 L CA 2.335 57.192 54.840 0.028 0.000 0.765 19 L CB -2.171 39.923 42.059 0.059 0.000 0.904 19 L HN 0.447 nan 8.230 nan 0.000 0.437 20 T N -1.317 113.189 114.554 -0.079 0.000 2.699 20 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 20 T C 1.242 175.971 174.700 0.048 0.000 1.036 20 T CA 1.126 63.177 62.100 -0.082 0.000 1.147 20 T CB -0.486 68.262 68.868 -0.199 0.000 0.862 20 T HN 0.328 nan 8.240 nan 0.000 0.446 21 Y N 1.522 121.835 120.300 0.021 0.000 3.127 21 Y HA 0.354 4.904 4.550 -0.000 0.000 0.387 21 Y C 0.231 176.156 175.900 0.043 0.000 1.029 21 Y CA -0.693 57.424 58.100 0.028 0.000 1.905 21 Y CB -0.852 37.626 38.460 0.029 0.000 2.007 21 Y HN 0.187 nan 8.280 nan 0.000 0.435 22 I N -0.918 119.761 120.570 0.181 0.000 2.752 22 I HA 0.098 4.268 4.170 -0.000 0.000 0.295 22 I C -1.096 175.095 176.117 0.123 0.000 1.219 22 I CA -1.277 60.113 61.300 0.150 0.000 1.030 22 I CB 2.133 40.212 38.000 0.131 0.000 1.259 22 I HN -0.098 nan 8.210 nan 0.000 0.423 23 Y N 4.105 124.427 120.300 0.038 0.000 2.531 23 Y HA 0.485 5.035 4.550 -0.000 0.000 0.347 23 Y C 0.976 176.870 175.900 -0.011 0.000 1.024 23 Y CA 1.311 59.417 58.100 0.009 0.000 1.306 23 Y CB 0.516 38.981 38.460 0.009 0.000 1.149 23 Y HN 0.781 nan 8.280 nan 0.000 0.527 24 G N 4.415 113.067 108.800 -0.247 0.000 2.296 24 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.188 24 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.188 24 G C -0.721 173.991 174.900 -0.314 0.000 1.000 24 G CA -0.078 44.880 45.100 -0.237 0.000 0.672 24 G HN 0.502 nan 8.290 nan 0.000 0.483 25 I N 0.864 121.325 120.570 -0.181 0.000 2.569 25 I HA 0.730 4.900 4.170 -0.000 0.000 0.290 25 I C 0.781 176.837 176.117 -0.102 0.000 1.088 25 I CA 0.170 61.388 61.300 -0.138 0.000 1.047 25 I CB 1.909 39.919 38.000 0.017 0.000 1.237 25 I HN 0.257 nan 8.210 nan 0.000 0.421 26 G N 3.160 111.893 108.800 -0.111 0.000 3.407 26 G HA2 0.285 4.245 3.960 -0.000 0.000 0.187 26 G HA3 0.285 4.245 3.960 -0.000 0.000 0.187 26 G C 0.457 175.323 174.900 -0.057 0.000 1.262 26 G CA -0.090 44.961 45.100 -0.081 0.000 0.808 26 G HN 0.403 nan 8.290 nan 0.000 0.687 27 K N -0.277 120.091 120.400 -0.053 0.000 2.098 27 K HA 0.343 4.663 4.320 -0.000 0.000 0.203 27 K C 2.518 179.103 176.600 -0.024 0.000 1.051 27 K CA 1.465 57.730 56.287 -0.037 0.000 0.957 27 K CB -0.476 32.003 32.500 -0.034 0.000 0.738 27 K HN 0.331 nan 8.250 nan 0.000 0.447 28 A N 1.005 123.805 122.820 -0.034 0.000 1.824 28 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 28 A C 1.976 179.565 177.584 0.009 0.000 1.209 28 A CA 1.625 53.650 52.037 -0.019 0.000 0.614 28 A CB -0.659 18.317 19.000 -0.040 0.000 0.852 28 A HN 0.279 nan 8.150 nan 0.000 0.447 29 R N -0.278 120.207 120.500 -0.025 0.000 2.316 29 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 29 R C 2.145 178.541 176.300 0.161 0.000 1.137 29 R CA 0.771 56.902 56.100 0.051 0.000 1.012 29 R CB -0.444 29.733 30.300 -0.204 0.000 0.859 29 R HN 0.571 nan 8.270 nan 0.000 0.474 30 A N 1.194 124.061 122.820 0.079 0.000 1.872 30 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 30 A C 1.669 179.303 177.584 0.082 0.000 1.187 30 A CA 1.082 53.167 52.037 0.079 0.000 0.614 30 A CB -0.001 19.012 19.000 0.022 0.000 0.826 30 A HN 0.147 nan 8.150 nan 0.000 0.442 31 K N -0.572 119.865 120.400 0.061 0.000 2.437 31 K HA 0.076 4.396 4.320 -0.000 0.000 0.198 31 K C 1.312 177.956 176.600 0.072 0.000 1.024 31 K CA 0.237 56.554 56.287 0.050 0.000 1.148 31 K CB 0.344 32.860 32.500 0.025 0.000 0.860 31 K HN 0.494 nan 8.250 nan 0.000 0.515 32 E N 0.300 120.578 120.200 0.130 0.000 2.389 32 E HA 0.057 4.407 4.350 -0.000 0.000 0.199 32 E C 0.517 177.270 176.600 0.254 0.000 0.978 32 E CA 0.168 56.679 56.400 0.185 0.000 0.912 32 E CB 0.501 30.345 29.700 0.240 0.000 0.907 32 E HN 0.175 nan 8.360 nan 0.000 0.494 33 A N 1.119 124.106 122.820 0.278 0.000 2.579 33 A HA 0.311 4.631 4.320 -0.000 0.000 0.273 33 A C 1.220 178.840 177.584 0.060 0.000 1.363 33 A CA -0.128 52.081 52.037 0.286 0.000 0.953 33 A CB -0.216 19.011 19.000 0.377 0.000 1.034 33 A HN 0.224 nan 8.150 nan 0.000 0.536 34 L N -1.737 119.485 121.223 -0.002 0.000 2.758 34 L HA 0.116 4.456 4.340 -0.000 0.000 0.234 34 L C 2.089 178.906 176.870 -0.088 0.000 1.049 34 L CA 0.741 55.557 54.840 -0.041 0.000 0.908 34 L CB 0.020 42.077 42.059 -0.005 0.000 1.362 34 L HN 0.596 nan 8.230 nan 0.000 0.499 35 E N 0.178 120.330 120.200 -0.080 0.000 2.511 35 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 35 E C 1.113 177.611 176.600 -0.170 0.000 1.066 35 E CA 0.556 56.903 56.400 -0.088 0.000 0.871 35 E CB 0.284 29.961 29.700 -0.038 0.000 0.863 35 E HN 0.188 nan 8.360 nan 0.000 0.520 36 K N 0.124 120.324 120.400 -0.334 0.000 2.491 36 K HA 0.067 4.387 4.320 -0.000 0.000 0.211 36 K C 1.704 177.922 176.600 -0.636 0.000 1.210 36 K CA 1.120 57.069 56.287 -0.563 0.000 1.003 36 K CB 1.214 33.156 32.500 -0.929 0.000 1.009 36 K HN 0.268 nan 8.250 nan 0.000 0.577 37 T N -2.452 111.814 114.554 -0.480 0.000 3.034 37 T HA 0.167 4.517 4.350 -0.000 0.000 0.248 37 T C 0.997 175.610 174.700 -0.144 0.000 1.040 37 T CA 0.760 62.701 62.100 -0.265 0.000 1.107 37 T CB 0.267 69.050 68.868 -0.141 0.000 0.932 37 T HN 0.198 nan 8.240 nan 0.000 0.474 38 G N 1.702 110.425 108.800 -0.128 0.000 2.587 38 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.274 38 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.274 38 G C -0.473 174.397 174.900 -0.050 0.000 1.046 38 G CA -0.060 44.993 45.100 -0.079 0.000 1.308 38 G HN 0.811 nan 8.290 nan 0.000 0.529 39 I N -0.006 120.542 120.570 -0.038 0.000 2.827 39 I HA 0.318 4.488 4.170 -0.000 0.000 0.298 39 I C -0.323 175.784 176.117 -0.016 0.000 1.235 39 I CA -1.342 59.945 61.300 -0.021 0.000 1.021 39 I CB 2.253 40.245 38.000 -0.013 0.000 1.259 39 I HN 0.235 nan 8.210 nan 0.000 0.427 40 N N 5.609 124.301 118.700 -0.012 0.000 2.430 40 N HA 0.322 5.062 4.740 -0.000 0.000 0.265 40 N C -2.088 173.418 175.510 -0.007 0.000 1.100 40 N CA -1.985 51.059 53.050 -0.009 0.000 0.961 40 N CB 1.154 39.636 38.487 -0.009 0.000 1.075 40 N HN 0.261 nan 8.380 nan 0.000 0.478 41 P HA 0.103 nan 4.420 nan 0.000 0.258 41 P C -0.252 177.043 177.300 -0.008 0.000 1.319 41 P CA 0.330 63.426 63.100 -0.006 0.000 0.785 41 P CB 0.143 31.838 31.700 -0.007 0.000 1.252 42 A N -0.812 122.004 122.820 -0.006 0.000 2.423 42 A HA 0.251 4.571 4.320 -0.000 0.000 0.246 42 A C 0.860 178.442 177.584 -0.004 0.000 1.278 42 A CA 0.277 52.311 52.037 -0.006 0.000 0.903 42 A CB -0.470 18.526 19.000 -0.005 0.000 0.997 42 A HN 0.268 nan 8.150 nan 0.000 0.510 43 T N -2.363 112.189 114.554 -0.003 0.000 2.908 43 T HA 0.666 5.016 4.350 -0.000 0.000 0.290 43 T C -0.139 174.562 174.700 0.001 0.000 1.034 43 T CA -0.980 61.120 62.100 -0.001 0.000 1.010 43 T CB 1.621 70.489 68.868 0.000 0.000 1.068 43 T HN 0.154 nan 8.240 nan 0.000 0.481 44 R N 1.358 121.860 120.500 0.004 0.000 2.649 44 R HA 0.377 4.717 4.340 -0.000 0.000 0.270 44 R C 1.371 177.677 176.300 0.010 0.000 1.105 44 R CA -0.816 55.288 56.100 0.007 0.000 1.193 44 R CB -0.059 30.247 30.300 0.010 0.000 1.120 44 R HN 0.574 nan 8.270 nan 0.000 0.561 45 V N 1.501 121.424 119.914 0.015 0.000 3.380 45 V HA -0.169 3.951 4.120 -0.000 0.000 0.268 45 V C 2.126 178.232 176.094 0.020 0.000 1.168 45 V CA 1.581 63.893 62.300 0.020 0.000 1.156 45 V CB -0.904 30.936 31.823 0.028 0.000 0.785 45 V HN 0.706 nan 8.190 nan 0.000 0.487 46 K N 2.327 122.738 120.400 0.018 0.000 2.021 46 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 46 K C 0.206 176.814 176.600 0.013 0.000 1.047 46 K CA 1.503 57.800 56.287 0.016 0.000 0.943 46 K CB -0.242 32.268 32.500 0.016 0.000 0.725 46 K HN 0.554 nan 8.250 nan 0.000 0.439 47 D N 2.212 122.618 120.400 0.010 0.000 2.485 47 D HA 0.289 4.929 4.640 -0.000 0.000 0.256 47 D C -0.331 175.973 176.300 0.007 0.000 1.141 47 D CA -0.593 53.412 54.000 0.008 0.000 0.942 47 D CB 0.622 41.426 40.800 0.006 0.000 1.003 47 D HN 0.463 nan 8.370 nan 0.000 0.507 48 L N -2.428 118.799 121.223 0.007 0.000 2.424 48 L HA 0.752 5.092 4.340 -0.000 0.000 0.258 48 L C -0.400 176.473 176.870 0.005 0.000 0.995 48 L CA -1.006 53.837 54.840 0.006 0.000 0.821 48 L CB 1.931 43.994 42.059 0.007 0.000 1.383 48 L HN -0.135 nan 8.230 nan 0.000 0.410 49 T N 0.786 115.342 114.554 0.003 0.000 2.906 49 T HA 0.034 4.384 4.350 -0.000 0.000 0.320 49 T C 1.023 175.726 174.700 0.004 0.000 1.088 49 T CA -0.132 61.970 62.100 0.003 0.000 1.120 49 T CB 0.517 69.385 68.868 -0.000 0.000 1.000 49 T HN 0.715 nan 8.240 nan 0.000 0.550 50 E N 0.946 121.149 120.200 0.004 0.000 2.347 50 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 50 E C 1.925 178.528 176.600 0.005 0.000 1.008 50 E CA 0.625 57.028 56.400 0.006 0.000 0.852 50 E CB -0.277 29.427 29.700 0.005 0.000 0.783 50 E HN 0.708 nan 8.360 nan 0.000 0.505 51 A N 0.765 123.587 122.820 0.003 0.000 2.195 51 A HA 0.023 4.343 4.320 -0.000 0.000 0.210 51 A C 1.758 179.342 177.584 0.001 0.000 1.165 51 A CA 0.101 52.139 52.037 0.001 0.000 0.806 51 A CB 0.042 19.041 19.000 -0.002 0.000 0.847 51 A HN 0.064 nan 8.150 nan 0.000 0.482 52 E N -0.434 119.768 120.200 0.002 0.000 2.442 52 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 52 E C 1.328 177.934 176.600 0.010 0.000 1.030 52 E CA 0.511 56.912 56.400 0.002 0.000 0.869 52 E CB 0.223 29.924 29.700 0.001 0.000 0.857 52 E HN 0.417 nan 8.360 nan 0.000 0.505 53 V N 0.216 120.138 119.914 0.013 0.000 2.878 53 V HA -0.116 4.004 4.120 -0.000 0.000 0.250 53 V C 2.058 178.164 176.094 0.020 0.000 1.075 53 V CA 0.709 63.021 62.300 0.019 0.000 1.096 53 V CB 0.232 32.066 31.823 0.019 0.000 0.724 53 V HN 0.101 nan 8.190 nan 0.000 0.467 54 V N 0.212 120.134 119.914 0.014 0.000 2.283 54 V HA -0.167 3.953 4.120 -0.000 0.000 0.243 54 V C 2.509 178.612 176.094 0.015 0.000 1.039 54 V CA 2.158 64.466 62.300 0.012 0.000 1.016 54 V CB -0.649 31.178 31.823 0.007 0.000 0.650 54 V HN 0.417 nan 8.190 nan 0.000 0.449 55 R N -0.415 120.091 120.500 0.010 0.000 2.152 55 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 55 R C 2.207 178.522 176.300 0.025 0.000 1.117 55 R CA 1.001 57.106 56.100 0.008 0.000 0.981 55 R CB -0.141 30.152 30.300 -0.011 0.000 0.870 55 R HN 0.397 nan 8.270 nan 0.000 0.451 56 L N 0.764 122.005 121.223 0.030 0.000 2.022 56 L HA -0.130 4.210 4.340 -0.000 0.000 0.204 56 L C 2.359 179.271 176.870 0.069 0.000 1.076 56 L CA 1.824 56.696 54.840 0.053 0.000 0.749 56 L CB -0.920 41.164 42.059 0.043 0.000 0.903 56 L HN 0.201 nan 8.230 nan 0.000 0.439 57 R N -0.206 120.322 120.500 0.046 0.000 2.091 57 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 57 R C 2.014 178.322 176.300 0.013 0.000 1.136 57 R CA 1.547 57.668 56.100 0.034 0.000 0.959 57 R CB -0.145 30.172 30.300 0.028 0.000 0.856 57 R HN 0.409 nan 8.270 nan 0.000 0.437 58 E N -0.171 120.041 120.200 0.019 0.000 2.086 58 E HA -0.264 4.086 4.350 -0.000 0.000 0.200 58 E C 1.589 178.180 176.600 -0.014 0.000 1.012 58 E CA 1.567 57.971 56.400 0.006 0.000 0.812 58 E CB -0.350 29.364 29.700 0.023 0.000 0.743 58 E HN 0.509 nan 8.360 nan 0.000 0.453 59 Y N 0.034 120.260 120.300 -0.123 0.000 2.511 59 Y HA -0.003 4.547 4.550 -0.000 0.000 0.279 59 Y C 1.823 177.527 175.900 -0.326 0.000 1.157 59 Y CA 0.299 58.276 58.100 -0.205 0.000 1.300 59 Y CB 0.460 38.822 38.460 -0.164 0.000 1.052 59 Y HN -0.196 nan 8.280 nan 0.000 0.529 60 V N -0.579 119.210 119.914 -0.208 0.000 2.949 60 V HA -0.056 4.064 4.120 -0.000 0.000 0.245 60 V C 1.824 177.799 176.094 -0.198 0.000 1.086 60 V CA 1.570 63.750 62.300 -0.199 0.000 1.097 60 V CB 0.256 32.122 31.823 0.071 0.000 0.762 60 V HN 0.278 nan 8.190 nan 0.000 0.470 61 E N 0.175 120.291 120.200 -0.139 0.000 2.307 61 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 61 E C 1.870 178.385 176.600 -0.143 0.000 0.975 61 E CA 0.496 56.856 56.400 -0.067 0.000 0.878 61 E CB 0.235 29.932 29.700 -0.005 0.000 0.845 61 E HN 0.602 nan 8.360 nan 0.000 0.488 62 N N -0.786 117.779 118.700 -0.226 0.000 2.368 62 N HA -0.049 4.691 4.740 -0.000 0.000 0.176 62 N C 1.501 176.817 175.510 -0.324 0.000 1.021 62 N CA 1.389 54.313 53.050 -0.209 0.000 0.888 62 N CB 0.219 38.616 38.487 -0.150 0.000 0.995 62 N HN -0.054 nan 8.380 nan 0.000 0.437 63 T N -0.069 114.101 114.554 -0.640 0.000 2.569 63 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 63 T C 0.765 175.200 174.700 -0.441 0.000 1.074 63 T CA 2.181 63.803 62.100 -0.797 0.000 1.176 63 T CB -0.268 67.603 68.868 -1.662 0.000 0.863 63 T HN 0.465 nan 8.240 nan 0.000 0.410 64 W N 1.976 123.187 121.300 -0.148 0.000 3.875 64 W HA 0.575 5.235 4.660 -0.000 0.000 0.644 64 W C -0.469 176.020 176.519 -0.050 0.000 2.986 64 W CA -0.580 56.714 57.345 -0.084 0.000 1.069 64 W CB -0.116 29.299 29.460 -0.075 0.000 2.633 64 W HN 0.047 nan 8.180 nan 0.000 0.508 65 K N 0.315 121.012 120.400 0.495 0.000 2.610 65 K HA 0.433 4.753 4.320 -0.000 0.000 0.274 65 K C -1.221 175.527 176.600 0.246 0.000 1.049 65 K CA -0.563 55.890 56.287 0.277 0.000 0.945 65 K CB 0.980 33.570 32.500 0.150 0.000 1.313 65 K HN 0.274 nan 8.250 nan 0.000 0.463 66 L N -0.093 121.284 121.223 0.258 0.000 2.718 66 L HA 0.458 4.798 4.340 -0.000 0.000 0.166 66 L C 0.513 177.514 176.870 0.218 0.000 1.893 66 L CA -0.517 54.447 54.840 0.207 0.000 2.845 66 L CB -0.748 41.450 42.059 0.232 0.000 2.993 66 L HN 0.757 nan 8.230 nan 0.000 0.684 67 E N 0.048 120.389 120.200 0.235 0.000 2.652 67 E HA 0.317 4.667 4.350 -0.000 0.000 0.255 67 E C 0.816 177.432 176.600 0.025 0.000 0.952 67 E CA 1.163 57.659 56.400 0.160 0.000 0.947 67 E CB -0.056 29.721 29.700 0.128 0.000 0.912 67 E HN 0.763 nan 8.360 nan 0.000 0.489 68 G N 3.911 112.656 108.800 -0.091 0.000 3.079 68 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.214 68 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.214 68 G C 0.865 175.740 174.900 -0.041 0.000 1.335 68 G CA 0.725 45.773 45.100 -0.086 0.000 0.822 68 G HN 0.860 nan 8.290 nan 0.000 0.545 69 E N -0.939 119.264 120.200 0.005 0.000 3.673 69 E HA -0.411 3.939 4.350 -0.000 0.000 0.332 69 E C 1.828 178.429 176.600 0.002 0.000 1.360 69 E CA 2.070 58.479 56.400 0.015 0.000 1.757 69 E CB -1.524 28.186 29.700 0.017 0.000 1.646 69 E HN 1.096 nan 8.360 nan 0.000 0.353 70 L N 0.495 121.767 121.223 0.082 0.000 2.403 70 L HA -0.430 3.910 4.340 -0.000 0.000 0.237 70 L C 2.687 179.631 176.870 0.123 0.000 1.138 70 L CA 3.282 58.208 54.840 0.143 0.000 0.841 70 L CB -0.585 41.626 42.059 0.254 0.000 0.979 70 L HN 0.544 nan 8.230 nan 0.000 0.435 71 R N -0.371 120.111 120.500 -0.030 0.000 2.103 71 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 71 R C 1.978 178.186 176.300 -0.153 0.000 1.142 71 R CA 2.020 57.907 56.100 -0.355 0.000 0.960 71 R CB -0.508 29.382 30.300 -0.684 0.000 0.858 71 R HN 0.600 nan 8.270 nan 0.000 0.439 72 A N -0.031 122.736 122.820 -0.088 0.000 2.016 72 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 72 A C 2.061 179.631 177.584 -0.022 0.000 1.162 72 A CA 1.152 53.157 52.037 -0.053 0.000 0.662 72 A CB -0.483 18.492 19.000 -0.042 0.000 0.812 72 A HN 0.573 nan 8.150 nan 0.000 0.450 73 E N 0.236 120.435 120.200 -0.001 0.000 2.072 73 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 73 E C 1.769 178.376 176.600 0.012 0.000 0.985 73 E CA 1.475 57.882 56.400 0.010 0.000 0.801 73 E CB -0.083 29.633 29.700 0.026 0.000 0.750 73 E HN 0.332 nan 8.360 nan 0.000 0.452 74 V N 1.286 121.218 119.914 0.031 0.000 2.469 74 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 74 V C 2.432 178.529 176.094 0.006 0.000 1.064 74 V CA 1.766 64.088 62.300 0.037 0.000 1.066 74 V CB -0.723 31.155 31.823 0.093 0.000 0.667 74 V HN 0.387 nan 8.190 nan 0.000 0.461 75 A N -0.302 122.515 122.820 -0.006 0.000 2.014 75 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 75 A C 2.364 179.930 177.584 -0.030 0.000 1.163 75 A CA 1.562 53.587 52.037 -0.020 0.000 0.652 75 A CB -0.454 18.531 19.000 -0.024 0.000 0.808 75 A HN 0.534 nan 8.150 nan 0.000 0.449 76 A N 0.603 123.408 122.820 -0.024 0.000 1.897 76 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 76 A C 1.808 179.371 177.584 -0.034 0.000 1.181 76 A CA 1.267 53.289 52.037 -0.025 0.000 0.620 76 A CB -0.583 18.407 19.000 -0.016 0.000 0.821 76 A HN 0.558 nan 8.150 nan 0.000 0.443 77 N N 0.170 118.851 118.700 -0.033 0.000 2.334 77 N HA -0.131 4.609 4.740 -0.000 0.000 0.187 77 N C 1.515 176.975 175.510 -0.084 0.000 1.016 77 N CA 1.619 54.643 53.050 -0.044 0.000 0.879 77 N CB -0.272 38.195 38.487 -0.033 0.000 0.965 77 N HN 0.596 nan 8.380 nan 0.000 0.438 78 I N 0.827 121.335 120.570 -0.102 0.000 2.867 78 I HA -0.073 4.097 4.170 -0.000 0.000 0.265 78 I C 1.954 178.000 176.117 -0.119 0.000 1.162 78 I CA 0.443 61.640 61.300 -0.173 0.000 1.471 78 I CB -0.009 37.885 38.000 -0.177 0.000 1.123 78 I HN -0.074 nan 8.210 nan 0.000 0.440 79 K N 0.930 121.288 120.400 -0.070 0.000 2.147 79 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 79 K C 2.235 178.809 176.600 -0.044 0.000 1.049 79 K CA 1.106 57.364 56.287 -0.048 0.000 0.936 79 K CB -0.164 32.317 32.500 -0.032 0.000 0.722 79 K HN 0.221 nan 8.250 nan 0.000 0.446 80 R N 1.218 121.690 120.500 -0.047 0.000 2.153 80 R HA -0.020 4.320 4.340 -0.000 0.000 0.218 80 R C 1.804 178.079 176.300 -0.041 0.000 1.072 80 R CA 0.673 56.751 56.100 -0.036 0.000 0.990 80 R CB -0.020 30.261 30.300 -0.031 0.000 0.889 80 R HN 0.138 nan 8.270 nan 0.000 0.452 81 L N 0.569 121.751 121.223 -0.067 0.000 2.551 81 L HA 0.010 4.350 4.340 -0.000 0.000 0.228 81 L C 2.279 179.120 176.870 -0.049 0.000 1.153 81 L CA 0.350 55.148 54.840 -0.070 0.000 0.851 81 L CB -0.134 41.842 42.059 -0.139 0.000 0.959 81 L HN 0.264 nan 8.230 nan 0.000 0.451 82 M N 0.608 120.182 119.600 -0.044 0.000 2.633 82 M HA -0.023 4.457 4.480 -0.000 0.000 0.226 82 M C 0.855 177.146 176.300 -0.015 0.000 1.137 82 M CA 0.185 55.469 55.300 -0.025 0.000 1.020 82 M CB -0.393 32.193 32.600 -0.024 0.000 1.675 82 M HN 0.284 nan 8.290 nan 0.000 0.500 83 D N 1.523 121.914 120.400 -0.014 0.000 1.392 83 D HA -0.194 4.446 4.640 -0.000 0.000 0.319 83 D C 1.385 177.684 176.300 -0.001 0.000 1.214 83 D CA 0.736 54.732 54.000 -0.007 0.000 1.004 83 D CB -0.490 40.306 40.800 -0.006 0.000 1.823 83 D HN 0.201 nan 8.370 nan 0.000 0.586 84 I N -0.545 120.027 120.570 0.003 0.000 2.676 84 I HA 0.156 4.326 4.170 -0.000 0.000 0.259 84 I C 1.301 177.425 176.117 0.011 0.000 1.194 84 I CA 1.254 62.558 61.300 0.007 0.000 1.473 84 I CB -1.664 36.341 38.000 0.009 0.000 1.096 84 I HN 0.697 nan 8.210 nan 0.000 0.443 85 G N 2.000 110.808 108.800 0.012 0.000 2.730 85 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.644 85 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.644 85 G C -0.254 174.667 174.900 0.035 0.000 1.168 85 G CA -0.508 44.603 45.100 0.018 0.000 1.240 85 G HN 0.471 nan 8.290 nan 0.000 0.551 86 C N 2.260 121.583 119.300 0.038 0.000 2.358 86 C HA 0.827 5.287 4.460 -0.000 0.000 0.354 86 C C 1.667 176.718 174.990 0.101 0.000 1.183 86 C CA -0.710 58.351 59.018 0.072 0.000 2.150 86 C CB 1.140 28.916 27.740 0.060 0.000 2.361 86 C HN 0.957 nan 8.230 nan 0.000 0.535 87 Y N 1.455 121.771 120.300 0.027 0.000 2.089 87 Y HA -0.046 4.504 4.550 -0.000 0.000 0.282 87 Y C 2.579 178.516 175.900 0.063 0.000 1.139 87 Y CA 2.264 60.385 58.100 0.036 0.000 1.123 87 Y CB -0.229 38.246 38.460 0.026 0.000 0.980 87 Y HN 0.775 nan 8.280 nan 0.000 0.493 88 R N 0.305 120.928 120.500 0.205 0.000 2.386 88 R HA 0.012 4.352 4.340 -0.000 0.000 0.216 88 R C 1.151 177.515 176.300 0.106 0.000 1.119 88 R CA 0.622 56.812 56.100 0.150 0.000 1.158 88 R CB -0.614 29.800 30.300 0.190 0.000 1.057 88 R HN 0.594 nan 8.270 nan 0.000 0.489 89 G N -0.244 108.586 108.800 0.050 0.000 2.834 89 G HA2 0.122 4.082 3.960 -0.000 0.000 0.198 89 G HA3 0.122 4.082 3.960 -0.000 0.000 0.198 89 G C 0.630 175.541 174.900 0.019 0.000 1.070 89 G CA -0.356 44.743 45.100 -0.001 0.000 0.771 89 G HN 0.086 nan 8.290 nan 0.000 0.601 90 L N -0.862 120.353 121.223 -0.013 0.000 2.671 90 L HA 0.332 4.672 4.340 -0.000 0.000 0.188 90 L C 1.900 178.730 176.870 -0.065 0.000 1.165 90 L CA -0.667 54.148 54.840 -0.041 0.000 0.926 90 L CB 0.165 42.174 42.059 -0.084 0.000 1.664 90 L HN 0.173 nan 8.230 nan 0.000 0.512 91 R N -1.126 119.287 120.500 -0.145 0.000 2.991 91 R HA -0.297 4.043 4.340 -0.000 0.000 0.236 91 R C 1.644 177.840 176.300 -0.173 0.000 0.788 91 R CA 2.180 58.155 56.100 -0.209 0.000 1.764 91 R CB -1.885 28.196 30.300 -0.364 0.000 1.289 91 R HN 0.707 nan 8.270 nan 0.000 0.583 92 H N 0.185 119.193 119.070 -0.103 0.000 2.495 92 H HA 0.111 4.667 4.556 -0.000 0.000 0.287 92 H C 1.836 177.130 175.328 -0.056 0.000 1.033 92 H CA 1.407 57.417 56.048 -0.063 0.000 1.307 92 H CB -0.061 29.672 29.762 -0.049 0.000 1.401 92 H HN 0.087 nan 8.280 nan 0.000 0.555 93 R N -0.053 120.480 120.500 0.055 0.000 2.335 93 R HA 0.169 4.509 4.340 -0.000 0.000 0.223 93 R C 0.978 177.268 176.300 -0.016 0.000 0.940 93 R CA 0.281 56.389 56.100 0.012 0.000 1.086 93 R CB 0.361 30.662 30.300 0.002 0.000 1.073 93 R HN 0.022 nan 8.270 nan 0.000 0.504 94 R N -2.123 118.355 120.500 -0.035 0.000 2.580 94 R HA 0.220 4.560 4.340 -0.000 0.000 0.285 94 R C -0.040 176.230 176.300 -0.050 0.000 0.947 94 R CA 0.683 56.756 56.100 -0.043 0.000 1.102 94 R CB 1.060 31.325 30.300 -0.057 0.000 1.696 94 R HN 0.108 nan 8.270 nan 0.000 0.506 95 G N 1.556 110.318 108.800 -0.065 0.000 2.291 95 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.271 95 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.271 95 G C -0.624 174.222 174.900 -0.089 0.000 1.099 95 G CA 0.470 45.528 45.100 -0.071 0.000 0.919 95 G HN 0.123 nan 8.290 nan 0.000 0.496 96 L N 0.054 121.198 121.223 -0.132 0.000 2.431 96 L HA 0.595 4.935 4.340 -0.000 0.000 0.266 96 L C -2.275 174.496 176.870 -0.165 0.000 0.978 96 L CA -2.477 52.292 54.840 -0.119 0.000 0.822 96 L CB 3.013 45.015 42.059 -0.095 0.000 1.310 96 L HN -0.027 nan 8.230 nan 0.000 0.409 97 P HA 0.178 nan 4.420 nan 0.000 0.287 97 P C -0.846 176.425 177.300 -0.047 0.000 1.281 97 P CA -0.318 62.721 63.100 -0.102 0.000 0.781 97 P CB 1.780 33.445 31.700 -0.059 0.000 0.903 98 V N 6.256 126.094 119.914 -0.127 0.000 2.293 98 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 98 V C 0.824 176.945 176.094 0.044 0.000 1.021 98 V CA -0.220 62.017 62.300 -0.103 0.000 0.815 98 V CB 0.329 32.070 31.823 -0.136 0.000 1.025 98 V HN 0.484 nan 8.190 nan 0.000 0.448 99 R N 3.426 123.950 120.500 0.039 0.000 2.674 99 R HA 0.390 4.730 4.340 -0.000 0.000 0.270 99 R C 0.726 177.066 176.300 0.065 0.000 1.492 99 R CA -0.415 55.724 56.100 0.066 0.000 1.624 99 R CB 1.603 31.929 30.300 0.044 0.000 1.307 99 R HN 0.894 nan 8.270 nan 0.000 0.683 100 G N 2.074 110.939 108.800 0.109 0.000 2.432 100 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.215 100 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.215 100 G C -0.116 174.813 174.900 0.048 0.000 0.217 100 G CA 0.582 45.736 45.100 0.091 0.000 1.074 100 G HN 0.541 nan 8.290 nan 0.000 0.486 101 Q N 1.281 121.107 119.800 0.043 0.000 3.024 101 Q HA 0.583 4.923 4.340 -0.000 0.000 0.262 101 Q C 0.334 176.347 176.000 0.022 0.000 1.077 101 Q CA -0.907 54.910 55.803 0.024 0.000 0.549 101 Q CB 1.214 29.961 28.738 0.015 0.000 4.587 101 Q HN 0.474 nan 8.270 nan 0.000 0.284 102 R N 1.414 121.923 120.500 0.015 0.000 2.680 102 R HA 0.207 4.547 4.340 -0.000 0.000 0.278 102 R C 0.004 176.308 176.300 0.008 0.000 1.582 102 R CA 0.187 56.294 56.100 0.012 0.000 1.177 102 R CB 1.211 31.516 30.300 0.008 0.000 1.232 102 R HN 0.728 nan 8.270 nan 0.000 0.528 103 T N -1.445 113.115 114.554 0.009 0.000 2.951 103 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 103 T C 1.766 176.467 174.700 0.002 0.000 1.073 103 T CA 0.675 62.776 62.100 0.002 0.000 1.134 103 T CB 0.101 68.970 68.868 0.001 0.000 0.884 103 T HN 0.433 nan 8.240 nan 0.000 0.479 104 R N 1.818 122.322 120.500 0.006 0.000 2.094 104 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 104 R C 1.995 178.296 176.300 0.002 0.000 1.137 104 R CA 2.215 58.317 56.100 0.004 0.000 0.943 104 R CB -0.970 29.333 30.300 0.006 0.000 0.850 104 R HN 0.697 nan 8.270 nan 0.000 0.433 105 T N -0.724 113.831 114.554 0.002 0.000 4.593 105 T HA 0.116 4.466 4.350 -0.000 0.000 0.269 105 T C 0.884 175.584 174.700 -0.001 0.000 0.942 105 T CA -0.286 61.815 62.100 0.001 0.000 1.517 105 T CB -0.443 68.425 68.868 0.001 0.000 2.123 105 T HN 0.201 nan 8.240 nan 0.000 0.377 106 N N 1.829 120.528 118.700 -0.001 0.000 2.228 106 N HA 0.358 5.098 4.740 -0.000 0.000 0.250 106 N C 0.906 176.413 175.510 -0.005 0.000 1.249 106 N CA 1.003 54.051 53.050 -0.003 0.000 0.884 106 N CB -1.139 37.346 38.487 -0.002 0.000 0.947 106 N HN 1.299 nan 8.380 nan 0.000 0.419 107 A N -2.349 120.468 122.820 -0.007 0.000 3.444 107 A HA -0.144 4.176 4.320 -0.000 0.000 0.231 107 A C 0.995 178.570 177.584 -0.013 0.000 1.319 107 A CA 0.500 52.530 52.037 -0.011 0.000 0.866 107 A CB -1.992 17.001 19.000 -0.012 0.000 1.042 107 A HN 0.401 nan 8.150 nan 0.000 0.612 108 R N -0.141 120.352 120.500 -0.010 0.000 2.316 108 R HA 0.066 4.406 4.340 -0.000 0.000 0.202 108 R C 2.021 178.314 176.300 -0.012 0.000 1.029 108 R CA 1.717 57.811 56.100 -0.010 0.000 1.018 108 R CB -0.746 29.550 30.300 -0.007 0.000 0.888 108 R HN 0.692 nan 8.270 nan 0.000 0.471 109 T N -0.292 114.254 114.554 -0.013 0.000 2.732 109 T HA -0.013 4.337 4.350 -0.000 0.000 0.261 109 T C 1.499 176.187 174.700 -0.019 0.000 1.040 109 T CA 1.022 63.114 62.100 -0.013 0.000 1.145 109 T CB 0.013 68.874 68.868 -0.012 0.000 0.866 109 T HN 0.173 nan 8.240 nan 0.000 0.427 110 R N 0.432 120.914 120.500 -0.029 0.000 2.359 110 R HA 0.252 4.592 4.340 -0.000 0.000 0.231 110 R C 0.384 176.658 176.300 -0.042 0.000 0.913 110 R CA 0.089 56.164 56.100 -0.042 0.000 1.075 110 R CB 0.394 30.653 30.300 -0.068 0.000 1.087 110 R HN 0.214 nan 8.270 nan 0.000 0.515 111 K N -0.314 120.068 120.400 -0.031 0.000 2.166 111 K HA 0.244 4.564 4.320 -0.000 0.000 0.245 111 K C 0.108 176.696 176.600 -0.020 0.000 0.967 111 K CA -0.502 55.769 56.287 -0.027 0.000 0.863 111 K CB 1.630 34.116 32.500 -0.023 0.000 1.107 111 K HN 0.022 nan 8.250 nan 0.000 0.436 112 G N 4.215 113.005 108.800 -0.018 0.000 2.764 112 G HA2 0.055 4.015 3.960 -0.000 0.000 0.278 112 G HA3 0.055 4.015 3.960 -0.000 0.000 0.278 112 G C -2.035 172.859 174.900 -0.011 0.000 0.686 112 G CA -0.531 44.561 45.100 -0.013 0.000 2.105 112 G HN 0.508 nan 8.290 nan 0.000 0.562 113 P HA -0.202 nan 4.420 nan 0.000 0.023 113 P C 0.151 177.448 177.300 -0.006 0.000 0.780 113 P CA 0.628 63.725 63.100 -0.006 0.000 1.034 113 P CB -0.355 31.341 31.700 -0.006 0.000 1.898 114 R N 2.258 122.755 120.500 -0.005 0.000 2.585 114 R HA 0.065 4.405 4.340 -0.000 0.000 0.275 114 R C 0.915 177.212 176.300 -0.005 0.000 1.018 114 R CA 0.369 56.466 56.100 -0.005 0.000 1.072 114 R CB 0.388 30.685 30.300 -0.004 0.000 0.953 114 R HN 0.374 nan 8.270 nan 0.000 0.419 115 K N 2.648 123.045 120.400 -0.005 0.000 2.526 115 K HA 0.128 4.448 4.320 -0.000 0.000 0.214 115 K C -0.174 176.423 176.600 -0.004 0.000 1.088 115 K CA -0.245 56.039 56.287 -0.005 0.000 1.058 115 K CB 1.086 33.583 32.500 -0.005 0.000 1.653 115 K HN 0.557 nan 8.250 nan 0.000 0.521 116 T N 0.000 114.552 114.554 -0.003 0.000 3.816 116 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 116 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 116 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 116 T HN 0.000 nan 8.240 nan 0.000 0.658