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 1m8n_1_A DATA FIRST_RESID 2 DATA SEQUENCE GTcVNTNSQI TANSQcVKST ATNcYIDNSQ LVDTSIcTRS QYSDANVKKS DATA SEQUENCE VTTDcNIDKS QVYLTTcTGS QYNGIYIRSS TTTGTSISGP GcSISTcTIT DATA SEQUENCE RGVATPAAAc KISGcSLSAM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.902 174.900 0.004 0.000 0.946 2 G CA 0.000 45.102 45.100 0.003 0.000 0.502 3 T N -2.741 111.817 114.554 0.006 0.000 3.219 3 T HA 0.212 4.562 4.350 -0.000 0.000 0.249 3 T C 0.972 175.677 174.700 0.009 0.000 1.099 3 T CA -0.139 61.966 62.100 0.008 0.000 0.988 3 T CB -0.007 68.867 68.868 0.010 0.000 0.999 3 T HN 0.565 nan 8.240 nan 0.000 0.550 4 c N 2.334 120.938 118.600 0.007 0.000 2.325 4 c HA 0.604 5.174 4.570 -0.000 0.000 0.347 4 c C 0.396 174.487 174.090 0.002 0.000 1.263 4 c CA -0.718 55.615 56.329 0.006 0.000 1.806 4 c CB -0.623 41.889 42.510 0.004 0.000 2.405 4 c HN 0.440 nan 8.230 nan 0.000 0.537 5 V N 8.201 128.117 119.914 0.003 0.000 2.299 5 V HA 0.205 4.325 4.120 -0.000 0.000 0.255 5 V C 0.399 176.489 176.094 -0.005 0.000 1.100 5 V CA 0.039 62.339 62.300 -0.001 0.000 0.938 5 V CB -0.066 31.758 31.823 0.001 0.000 1.139 5 V HN 0.854 nan 8.190 nan 0.000 0.490 6 N N 3.484 122.179 118.700 -0.009 0.000 2.422 6 N HA 0.275 5.015 4.740 -0.000 0.000 0.266 6 N C -0.516 174.985 175.510 -0.015 0.000 1.007 6 N CA -0.124 52.917 53.050 -0.015 0.000 0.941 6 N CB 1.608 40.084 38.487 -0.018 0.000 1.115 6 N HN 0.516 nan 8.380 nan 0.000 0.492 7 T N 3.408 117.952 114.554 -0.018 0.000 2.934 7 T HA 0.231 4.581 4.350 -0.000 0.000 0.328 7 T C -0.172 174.517 174.700 -0.018 0.000 1.068 7 T CA -0.472 61.619 62.100 -0.015 0.000 1.018 7 T CB -0.229 68.630 68.868 -0.013 0.000 1.009 7 T HN 0.596 nan 8.240 nan 0.000 0.471 8 N N 1.769 120.460 118.700 -0.015 0.000 2.714 8 N HA -0.163 4.577 4.740 -0.000 0.000 0.253 8 N C -0.816 174.685 175.510 -0.016 0.000 1.024 8 N CA 0.714 53.757 53.050 -0.012 0.000 0.726 8 N CB -0.608 37.874 38.487 -0.009 0.000 0.908 8 N HN 0.481 nan 8.380 nan 0.000 0.542 9 S N 0.241 115.926 115.700 -0.026 0.000 2.521 9 S HA 0.415 4.885 4.470 -0.000 0.000 0.295 9 S C -0.313 174.256 174.600 -0.052 0.000 1.098 9 S CA -0.677 57.498 58.200 -0.042 0.000 0.999 9 S CB 2.138 65.300 63.200 -0.064 0.000 1.034 9 S HN 0.301 nan 8.310 nan 0.000 0.483 10 Q N 2.941 122.700 119.800 -0.069 0.000 2.390 10 Q HA 0.495 4.835 4.340 -0.000 0.000 0.249 10 Q C -1.392 174.471 176.000 -0.227 0.000 0.996 10 Q CA 0.130 55.857 55.803 -0.127 0.000 0.899 10 Q CB -0.075 28.596 28.738 -0.112 0.000 1.216 10 Q HN 0.626 nan 8.270 nan 0.000 0.465 11 I N 4.163 124.638 120.570 -0.158 0.000 2.382 11 I HA 0.260 4.430 4.170 -0.000 0.000 0.285 11 I C 0.417 176.460 176.117 -0.123 0.000 1.007 11 I CA -0.956 60.257 61.300 -0.144 0.000 1.142 11 I CB 1.527 39.478 38.000 -0.083 0.000 1.289 11 I HN 0.643 nan 8.210 nan 0.000 0.453 12 T N 2.272 116.738 114.554 -0.146 0.000 2.855 12 T HA 0.175 4.525 4.350 -0.000 0.000 0.314 12 T C 1.331 175.998 174.700 -0.055 0.000 1.077 12 T CA 0.056 62.096 62.100 -0.101 0.000 1.095 12 T CB 1.464 70.274 68.868 -0.098 0.000 0.987 12 T HN 0.651 nan 8.240 nan 0.000 0.546 13 A N 2.267 125.064 122.820 -0.039 0.000 1.930 13 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 13 A C 2.211 179.786 177.584 -0.015 0.000 1.175 13 A CA 1.344 53.367 52.037 -0.023 0.000 0.627 13 A CB -0.882 18.109 19.000 -0.016 0.000 0.815 13 A HN 0.983 nan 8.150 nan 0.000 0.443 14 N N -0.176 118.515 118.700 -0.015 0.000 2.515 14 N HA 0.031 4.771 4.740 -0.000 0.000 0.191 14 N C 0.291 175.800 175.510 -0.002 0.000 1.182 14 N CA 0.611 53.658 53.050 -0.005 0.000 0.879 14 N CB -0.092 38.394 38.487 -0.002 0.000 0.984 14 N HN 0.268 nan 8.380 nan 0.000 0.453 15 S N -0.256 115.438 115.700 -0.009 0.000 2.758 15 S HA 0.428 4.898 4.470 -0.000 0.000 0.292 15 S C -0.722 173.881 174.600 0.006 0.000 1.131 15 S CA -0.636 57.565 58.200 0.001 0.000 0.997 15 S CB 1.946 65.135 63.200 -0.017 0.000 1.111 15 S HN 0.376 nan 8.310 nan 0.000 0.552 16 Q N -0.091 119.721 119.800 0.020 0.000 2.403 16 Q HA 0.439 4.779 4.340 -0.000 0.000 0.267 16 Q C -2.133 173.888 176.000 0.035 0.000 0.991 16 Q CA -0.450 55.366 55.803 0.021 0.000 0.906 16 Q CB 1.660 30.411 28.738 0.022 0.000 1.422 16 Q HN 0.761 nan 8.270 nan 0.000 0.400 17 c N 4.332 122.948 118.600 0.027 0.000 2.478 17 c HA 0.822 5.392 4.570 -0.000 0.000 0.334 17 c C -1.358 172.748 174.090 0.027 0.000 1.106 17 c CA -0.085 56.264 56.329 0.035 0.000 1.363 17 c CB 0.263 42.787 42.510 0.024 0.000 1.941 17 c HN 0.604 nan 8.230 nan 0.000 0.436 18 V N 7.401 127.334 119.914 0.032 0.000 2.656 18 V HA 0.612 4.732 4.120 -0.000 0.000 0.307 18 V C -0.060 176.051 176.094 0.028 0.000 1.051 18 V CA -0.728 61.587 62.300 0.026 0.000 0.893 18 V CB 1.984 33.822 31.823 0.025 0.000 0.999 18 V HN 0.837 nan 8.190 nan 0.000 0.426 19 K N 1.135 121.548 120.400 0.022 0.000 3.012 19 K HA -0.169 4.151 4.320 -0.000 0.000 0.259 19 K C 0.166 176.781 176.600 0.024 0.000 0.989 19 K CA 0.808 57.108 56.287 0.021 0.000 0.728 19 K CB -1.503 31.011 32.500 0.023 0.000 1.260 19 K HN 0.776 nan 8.250 nan 0.000 0.480 20 S N -1.083 114.633 115.700 0.025 0.000 2.685 20 S HA 0.609 5.079 4.470 -0.000 0.000 0.282 20 S C -0.393 174.220 174.600 0.023 0.000 1.159 20 S CA -0.763 57.455 58.200 0.030 0.000 0.833 20 S CB 2.407 65.635 63.200 0.047 0.000 1.151 20 S HN 0.113 nan 8.310 nan 0.000 0.485 21 T N 1.622 116.190 114.554 0.023 0.000 2.824 21 T HA 0.759 5.109 4.350 -0.000 0.000 0.282 21 T C -0.988 173.717 174.700 0.009 0.000 0.993 21 T CA -0.478 61.630 62.100 0.012 0.000 0.967 21 T CB 1.489 70.362 68.868 0.008 0.000 0.960 21 T HN 0.791 nan 8.240 nan 0.000 0.441 22 A N 2.677 125.491 122.820 -0.009 0.000 2.375 22 A HA 0.691 5.011 4.320 -0.000 0.000 0.291 22 A C -0.124 177.436 177.584 -0.041 0.000 1.160 22 A CA -0.729 51.287 52.037 -0.036 0.000 0.747 22 A CB 0.838 19.803 19.000 -0.058 0.000 1.170 22 A HN 0.668 nan 8.150 nan 0.000 0.458 23 T N 2.849 117.378 114.554 -0.042 0.000 2.770 23 T HA 0.376 4.726 4.350 -0.000 0.000 0.283 23 T C 0.125 174.799 174.700 -0.043 0.000 0.988 23 T CA -0.426 61.654 62.100 -0.034 0.000 0.957 23 T CB 0.453 69.308 68.868 -0.022 0.000 0.930 23 T HN 0.699 nan 8.240 nan 0.000 0.443 24 N N 1.007 119.685 118.700 -0.036 0.000 2.705 24 N HA -0.160 4.580 4.740 -0.000 0.000 0.255 24 N C -0.672 174.810 175.510 -0.047 0.000 1.008 24 N CA 0.382 53.414 53.050 -0.030 0.000 0.742 24 N CB -1.372 37.101 38.487 -0.024 0.000 0.906 24 N HN 0.541 nan 8.380 nan 0.000 0.541 25 c N 0.698 119.255 118.600 -0.072 0.000 2.493 25 c HA 0.434 5.004 4.570 -0.000 0.000 0.326 25 c C 0.485 174.530 174.090 -0.075 0.000 1.200 25 c CA -0.809 55.439 56.329 -0.134 0.000 1.739 25 c CB 0.997 43.348 42.510 -0.265 0.000 2.300 25 c HN 0.451 nan 8.230 nan 0.000 0.500 26 Y N 3.465 123.642 120.300 -0.204 0.000 2.593 26 Y HA 0.618 5.168 4.550 -0.000 0.000 0.331 26 Y C -0.281 175.532 175.900 -0.145 0.000 0.986 26 Y CA -0.447 57.575 58.100 -0.131 0.000 1.262 26 Y CB 0.068 38.478 38.460 -0.082 0.000 1.098 26 Y HN 0.554 nan 8.280 nan 0.000 0.506 27 I N 5.256 125.637 120.570 -0.315 0.000 2.328 27 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 27 I C -0.859 175.133 176.117 -0.208 0.000 1.012 27 I CA -0.464 60.730 61.300 -0.177 0.000 1.195 27 I CB 1.103 39.039 38.000 -0.107 0.000 1.350 27 I HN 0.504 nan 8.210 nan 0.000 0.464 28 D N 5.645 125.982 120.400 -0.104 0.000 2.391 28 D HA 0.218 4.858 4.640 -0.000 0.000 0.245 28 D C 0.251 176.557 176.300 0.009 0.000 1.069 28 D CA -0.357 53.590 54.000 -0.088 0.000 0.831 28 D CB 0.838 41.607 40.800 -0.052 0.000 1.204 28 D HN 0.414 nan 8.370 nan 0.000 0.503 29 N N 2.163 120.863 118.700 -0.001 0.000 2.699 29 N HA -0.219 4.521 4.740 -0.000 0.000 0.256 29 N C -1.571 173.964 175.510 0.041 0.000 0.993 29 N CA 1.218 54.280 53.050 0.020 0.000 0.759 29 N CB -0.728 37.775 38.487 0.026 0.000 0.906 29 N HN 0.287 nan 8.380 nan 0.000 0.541 30 S N -0.132 115.599 115.700 0.052 0.000 2.638 30 S HA 0.639 5.109 4.470 -0.000 0.000 0.274 30 S C -1.256 173.388 174.600 0.073 0.000 1.157 30 S CA -0.871 57.373 58.200 0.074 0.000 0.826 30 S CB 1.776 65.060 63.200 0.140 0.000 1.139 30 S HN 0.252 nan 8.310 nan 0.000 0.474 31 Q N 1.051 120.890 119.800 0.065 0.000 2.330 31 Q HA 0.650 4.990 4.340 -0.000 0.000 0.269 31 Q C -1.538 174.508 176.000 0.077 0.000 1.022 31 Q CA -0.431 55.410 55.803 0.063 0.000 0.796 31 Q CB 1.913 30.676 28.738 0.041 0.000 1.271 31 Q HN 0.429 nan 8.270 nan 0.000 0.450 32 L N 4.131 125.420 121.223 0.111 0.000 2.313 32 L HA 0.710 5.050 4.340 -0.000 0.000 0.273 32 L C -1.132 175.789 176.870 0.085 0.000 1.028 32 L CA -0.642 54.280 54.840 0.136 0.000 0.871 32 L CB 0.898 43.088 42.059 0.218 0.000 1.242 32 L HN 0.580 nan 8.230 nan 0.000 0.434 33 V N 0.491 120.446 119.914 0.068 0.000 3.141 33 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 33 V C -0.833 175.297 176.094 0.061 0.000 1.157 33 V CA -0.864 61.471 62.300 0.059 0.000 1.041 33 V CB 1.969 33.824 31.823 0.054 0.000 1.071 33 V HN 0.623 nan 8.190 nan 0.000 0.441 34 D N 1.243 121.676 120.400 0.054 0.000 2.956 34 D HA -0.152 4.488 4.640 -0.000 0.000 0.240 34 D C 0.397 176.719 176.300 0.038 0.000 1.141 34 D CA 1.371 55.403 54.000 0.053 0.000 0.820 34 D CB -1.470 39.379 40.800 0.082 0.000 0.988 34 D HN 1.482 nan 8.370 nan 0.000 0.417 35 T N -0.788 113.784 114.554 0.029 0.000 3.704 35 T HA -0.207 4.143 4.350 -0.000 0.000 0.388 35 T C 0.251 174.961 174.700 0.017 0.000 0.763 35 T CA 1.198 63.309 62.100 0.019 0.000 2.005 35 T CB -0.787 68.087 68.868 0.009 0.000 1.752 35 T HN 0.381 nan 8.240 nan 0.000 0.747 36 S N 0.488 116.207 115.700 0.032 0.000 2.593 36 S HA 0.782 5.252 4.470 -0.000 0.000 0.297 36 S C 0.369 174.999 174.600 0.049 0.000 1.112 36 S CA -0.863 57.361 58.200 0.041 0.000 1.043 36 S CB 1.169 64.408 63.200 0.065 0.000 1.054 36 S HN 0.476 nan 8.310 nan 0.000 0.516 37 I N 1.626 122.228 120.570 0.054 0.000 2.439 37 I HA 0.314 4.484 4.170 -0.000 0.000 0.283 37 I C -0.706 175.456 176.117 0.074 0.000 1.023 37 I CA -0.402 60.927 61.300 0.048 0.000 1.100 37 I CB 1.427 39.443 38.000 0.025 0.000 1.238 37 I HN 0.518 nan 8.210 nan 0.000 0.445 38 c N 5.345 123.983 118.600 0.064 0.000 2.329 38 c HA 0.765 5.335 4.570 -0.000 0.000 0.329 38 c C 0.181 174.256 174.090 -0.026 0.000 1.275 38 c CA 0.205 56.557 56.329 0.039 0.000 1.726 38 c CB 0.595 43.065 42.510 -0.068 0.000 2.291 38 c HN 0.827 nan 8.230 nan 0.000 0.514 39 T N 5.552 120.090 114.554 -0.027 0.000 2.949 39 T HA 0.436 4.786 4.350 -0.000 0.000 0.300 39 T C -0.131 174.543 174.700 -0.044 0.000 0.988 39 T CA -0.531 61.548 62.100 -0.034 0.000 0.993 39 T CB 0.898 69.757 68.868 -0.014 0.000 0.984 39 T HN 0.798 nan 8.240 nan 0.000 0.442 40 R N 1.223 121.691 120.500 -0.055 0.000 3.301 40 R HA -0.133 4.207 4.340 -0.000 0.000 0.249 40 R C -0.476 175.790 176.300 -0.057 0.000 0.964 40 R CA 0.402 56.472 56.100 -0.049 0.000 0.653 40 R CB -1.657 28.623 30.300 -0.033 0.000 1.043 40 R HN 0.552 nan 8.270 nan 0.000 0.454 41 S N -0.136 115.501 115.700 -0.106 0.000 2.536 41 S HA 0.354 4.824 4.470 -0.000 0.000 0.298 41 S C -0.510 173.994 174.600 -0.159 0.000 1.083 41 S CA -0.856 57.287 58.200 -0.094 0.000 0.995 41 S CB 2.582 65.772 63.200 -0.017 0.000 1.058 41 S HN 0.329 nan 8.310 nan 0.000 0.488 42 Q N 1.822 121.620 119.800 -0.004 0.000 2.325 42 Q HA 0.427 4.767 4.340 -0.000 0.000 0.262 42 Q C -1.913 174.258 176.000 0.285 0.000 0.968 42 Q CA -0.548 55.307 55.803 0.086 0.000 0.877 42 Q CB 0.590 29.384 28.738 0.092 0.000 1.253 42 Q HN 0.613 nan 8.270 nan 0.000 0.448 43 Y N 1.437 121.785 120.300 0.079 0.000 2.328 43 Y HA 0.412 4.962 4.550 -0.000 0.000 0.337 43 Y C -0.190 175.749 175.900 0.064 0.000 0.966 43 Y CA -1.323 56.806 58.100 0.048 0.000 1.136 43 Y CB 2.052 40.526 38.460 0.024 0.000 1.170 43 Y HN 0.478 nan 8.280 nan 0.000 0.470 44 S N 2.750 118.579 115.700 0.215 0.000 2.552 44 S HA 0.305 4.775 4.470 -0.000 0.000 0.314 44 S C -0.404 174.258 174.600 0.102 0.000 1.099 44 S CA -0.566 57.722 58.200 0.147 0.000 1.070 44 S CB 0.257 63.535 63.200 0.130 0.000 0.998 44 S HN 0.742 nan 8.310 nan 0.000 0.474 45 D N 2.662 123.112 120.400 0.083 0.000 2.720 45 D HA -0.194 4.446 4.640 -0.000 0.000 0.229 45 D C -0.262 176.069 176.300 0.052 0.000 1.198 45 D CA 1.353 55.389 54.000 0.059 0.000 0.639 45 D CB -0.960 39.871 40.800 0.052 0.000 1.003 45 D HN 0.753 nan 8.370 nan 0.000 0.411 46 A N 0.877 123.725 122.820 0.047 0.000 2.435 46 A HA 0.742 5.062 4.320 -0.000 0.000 0.296 46 A C -0.314 177.258 177.584 -0.020 0.000 1.147 46 A CA -0.727 51.314 52.037 0.006 0.000 0.775 46 A CB 1.498 20.475 19.000 -0.038 0.000 1.340 46 A HN 0.238 nan 8.150 nan 0.000 0.427 47 N N -0.313 118.366 118.700 -0.035 0.000 2.442 47 N HA 0.546 5.286 4.740 -0.000 0.000 0.274 47 N C -1.775 173.692 175.510 -0.071 0.000 1.002 47 N CA -0.128 52.907 53.050 -0.025 0.000 0.910 47 N CB 1.689 40.188 38.487 0.021 0.000 1.244 47 N HN 0.330 nan 8.380 nan 0.000 0.492 48 V N 3.635 123.487 119.914 -0.104 0.000 2.376 48 V HA 0.433 4.553 4.120 -0.000 0.000 0.287 48 V C -0.171 175.923 176.094 -0.001 0.000 1.015 48 V CA -0.748 61.478 62.300 -0.124 0.000 0.834 48 V CB 1.080 32.708 31.823 -0.326 0.000 1.001 48 V HN 0.564 nan 8.190 nan 0.000 0.428 49 K N 3.465 123.901 120.400 0.059 0.000 2.324 49 K HA 0.480 4.800 4.320 -0.000 0.000 0.253 49 K C -0.043 176.604 176.600 0.079 0.000 0.932 49 K CA -0.809 55.552 56.287 0.123 0.000 0.799 49 K CB 1.075 33.717 32.500 0.237 0.000 1.154 49 K HN 0.545 nan 8.250 nan 0.000 0.425 50 K N 1.570 121.991 120.400 0.035 0.000 3.356 50 K HA -0.161 4.159 4.320 -0.000 0.000 0.270 50 K C -1.113 175.427 176.600 -0.101 0.000 0.901 50 K CA 0.700 56.954 56.287 -0.056 0.000 0.688 50 K CB -1.288 31.120 32.500 -0.153 0.000 1.460 50 K HN 0.577 nan 8.250 nan 0.000 0.458 51 S N -0.584 115.093 115.700 -0.038 0.000 2.627 51 S HA 0.627 5.097 4.470 -0.000 0.000 0.283 51 S C -0.572 174.031 174.600 0.004 0.000 1.127 51 S CA -0.944 57.235 58.200 -0.035 0.000 0.863 51 S CB 2.796 65.979 63.200 -0.028 0.000 1.121 51 S HN 0.076 nan 8.310 nan 0.000 0.479 52 V N 2.187 122.106 119.914 0.008 0.000 2.483 52 V HA 0.729 4.849 4.120 -0.000 0.000 0.297 52 V C -0.254 175.863 176.094 0.038 0.000 1.027 52 V CA -0.626 61.690 62.300 0.027 0.000 0.855 52 V CB 1.479 33.308 31.823 0.010 0.000 0.995 52 V HN 1.044 nan 8.190 nan 0.000 0.424 53 T N 0.442 115.039 114.554 0.072 0.000 2.848 53 T HA 0.677 5.027 4.350 -0.000 0.000 0.285 53 T C -0.512 174.215 174.700 0.045 0.000 0.995 53 T CA -0.568 61.570 62.100 0.063 0.000 0.970 53 T CB 1.738 70.691 68.868 0.142 0.000 0.976 53 T HN 0.498 nan 8.240 nan 0.000 0.441 54 T N 3.057 117.617 114.554 0.009 0.000 2.841 54 T HA 0.435 4.785 4.350 -0.000 0.000 0.285 54 T C -0.571 174.119 174.700 -0.016 0.000 0.991 54 T CA -0.503 61.596 62.100 -0.002 0.000 0.966 54 T CB 0.883 69.749 68.868 -0.004 0.000 0.962 54 T HN 0.807 nan 8.240 nan 0.000 0.438 55 D N 1.028 121.416 120.400 -0.019 0.000 2.686 55 D HA -0.154 4.486 4.640 -0.000 0.000 0.235 55 D C -0.282 175.997 176.300 -0.036 0.000 1.160 55 D CA 0.588 54.573 54.000 -0.026 0.000 0.645 55 D CB -1.127 39.660 40.800 -0.022 0.000 1.039 55 D HN 0.450 nan 8.370 nan 0.000 0.423 56 c N 0.975 119.554 118.600 -0.034 0.000 2.435 56 c HA 0.437 5.007 4.570 -0.000 0.000 0.333 56 c C 0.667 174.737 174.090 -0.034 0.000 1.202 56 c CA -0.917 55.365 56.329 -0.078 0.000 1.830 56 c CB 1.817 44.238 42.510 -0.148 0.000 2.326 56 c HN 0.325 nan 8.230 nan 0.000 0.507 57 N N 2.979 121.636 118.700 -0.072 0.000 2.511 57 N HA 0.477 5.217 4.740 -0.000 0.000 0.249 57 N C -1.303 174.187 175.510 -0.033 0.000 0.971 57 N CA -0.098 52.948 53.050 -0.006 0.000 0.938 57 N CB 0.497 38.983 38.487 -0.002 0.000 1.131 57 N HN 0.627 nan 8.380 nan 0.000 0.505 58 I N 1.999 122.592 120.570 0.038 0.000 2.362 58 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 58 I C -0.256 175.914 176.117 0.087 0.000 0.994 58 I CA -0.682 60.628 61.300 0.017 0.000 1.158 58 I CB 1.611 39.556 38.000 -0.093 0.000 1.315 58 I HN 0.268 nan 8.210 nan 0.000 0.451 59 D N 7.234 127.693 120.400 0.097 0.000 2.629 59 D HA 0.202 4.842 4.640 -0.000 0.000 0.250 59 D C -0.389 175.960 176.300 0.082 0.000 1.126 59 D CA -0.462 53.592 54.000 0.090 0.000 0.852 59 D CB 1.544 42.393 40.800 0.081 0.000 1.335 59 D HN 0.456 nan 8.370 nan 0.000 0.518 60 K N 1.233 121.674 120.400 0.069 0.000 3.177 60 K HA -0.143 4.177 4.320 -0.000 0.000 0.266 60 K C -0.606 176.033 176.600 0.064 0.000 0.937 60 K CA 0.551 56.873 56.287 0.059 0.000 0.702 60 K CB -1.219 31.313 32.500 0.053 0.000 1.365 60 K HN 0.278 nan 8.250 nan 0.000 0.466 61 S N 0.219 115.958 115.700 0.065 0.000 2.627 61 S HA 0.498 4.968 4.470 -0.000 0.000 0.283 61 S C -1.136 173.495 174.600 0.052 0.000 1.127 61 S CA -1.107 57.136 58.200 0.072 0.000 0.863 61 S CB 2.181 65.447 63.200 0.111 0.000 1.121 61 S HN 0.207 nan 8.310 nan 0.000 0.479 62 Q N 1.375 121.212 119.800 0.062 0.000 2.325 62 Q HA 0.601 4.941 4.340 -0.000 0.000 0.270 62 Q C -0.925 175.035 176.000 -0.067 0.000 1.020 62 Q CA -0.734 55.101 55.803 0.054 0.000 0.785 62 Q CB 1.712 30.568 28.738 0.198 0.000 1.259 62 Q HN 0.550 nan 8.270 nan 0.000 0.452 63 V N 0.007 119.892 119.914 -0.048 0.000 2.448 63 V HA 0.775 4.895 4.120 -0.000 0.000 0.295 63 V C -1.417 174.688 176.094 0.019 0.000 1.025 63 V CA -0.845 61.415 62.300 -0.067 0.000 0.859 63 V CB 1.322 33.163 31.823 0.029 0.000 0.988 63 V HN 0.732 nan 8.190 nan 0.000 0.431 64 Y N 4.744 124.940 120.300 -0.173 0.000 2.477 64 Y HA 0.641 5.190 4.550 -0.000 0.000 0.347 64 Y C 0.372 176.229 175.900 -0.071 0.000 0.981 64 Y CA -1.486 56.560 58.100 -0.090 0.000 1.033 64 Y CB 1.895 40.322 38.460 -0.056 0.000 1.245 64 Y HN 0.832 nan 8.280 nan 0.000 0.455 65 L N 4.070 124.899 121.223 -0.657 0.000 3.851 65 L HA -0.290 4.050 4.340 -0.000 0.000 0.438 65 L C -0.580 176.152 176.870 -0.230 0.000 1.171 65 L CA 1.217 55.739 54.840 -0.529 0.000 0.895 65 L CB -1.771 39.872 42.059 -0.692 0.000 1.800 65 L HN 0.757 nan 8.230 nan 0.000 0.960 66 T N -1.186 113.285 114.554 -0.138 0.000 2.885 66 T HA 0.517 4.867 4.350 -0.000 0.000 0.285 66 T C 0.206 174.896 174.700 -0.016 0.000 1.019 66 T CA -0.367 61.699 62.100 -0.057 0.000 1.010 66 T CB 2.196 71.049 68.868 -0.024 0.000 1.022 66 T HN 0.007 nan 8.240 nan 0.000 0.466 67 T N 1.624 116.182 114.554 0.008 0.000 2.797 67 T HA 0.484 4.834 4.350 -0.000 0.000 0.279 67 T C -0.801 173.931 174.700 0.052 0.000 0.991 67 T CA -0.410 61.701 62.100 0.018 0.000 0.979 67 T CB 0.685 69.556 68.868 0.004 0.000 0.943 67 T HN 0.730 nan 8.240 nan 0.000 0.444 68 c N 3.974 122.596 118.600 0.037 0.000 2.369 68 c HA 0.776 5.346 4.570 -0.000 0.000 0.322 68 c C -0.230 173.851 174.090 -0.015 0.000 1.258 68 c CA -0.161 56.177 56.329 0.014 0.000 1.487 68 c CB -0.204 42.244 42.510 -0.103 0.000 2.165 68 c HN 0.928 nan 8.230 nan 0.000 0.483 69 T N 3.443 117.993 114.554 -0.007 0.000 2.881 69 T HA 0.567 4.917 4.350 -0.000 0.000 0.291 69 T C 0.486 175.176 174.700 -0.017 0.000 0.990 69 T CA 0.577 62.670 62.100 -0.011 0.000 0.976 69 T CB 1.332 70.201 68.868 0.002 0.000 0.970 69 T HN 1.629 nan 8.240 nan 0.000 0.438 70 G N 3.000 111.784 108.800 -0.027 0.000 2.393 70 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.299 70 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.299 70 G C 0.069 174.953 174.900 -0.026 0.000 0.990 70 G CA 0.357 45.443 45.100 -0.024 0.000 1.118 70 G HN 0.756 nan 8.290 nan 0.000 0.513 71 S N -0.798 114.862 115.700 -0.066 0.000 2.627 71 S HA 0.723 5.193 4.470 -0.000 0.000 0.283 71 S C -0.367 174.158 174.600 -0.126 0.000 1.127 71 S CA -0.853 57.312 58.200 -0.058 0.000 0.863 71 S CB 2.122 65.318 63.200 -0.007 0.000 1.121 71 S HN 0.472 nan 8.310 nan 0.000 0.479 72 Q N 0.821 120.613 119.800 -0.012 0.000 2.340 72 Q HA 0.514 4.854 4.340 -0.000 0.000 0.268 72 Q C -1.815 174.331 176.000 0.243 0.000 1.031 72 Q CA -0.668 55.146 55.803 0.018 0.000 0.804 72 Q CB 1.723 30.490 28.738 0.048 0.000 1.286 72 Q HN 0.547 nan 8.270 nan 0.000 0.448 73 Y N 1.288 121.597 120.300 0.015 0.000 2.376 73 Y HA 0.425 4.975 4.550 -0.000 0.000 0.340 73 Y C -0.135 175.773 175.900 0.013 0.000 0.965 73 Y CA -1.597 56.506 58.100 0.005 0.000 1.078 73 Y CB 1.651 40.103 38.460 -0.013 0.000 1.193 73 Y HN 0.531 nan 8.280 nan 0.000 0.452 74 N N 1.277 120.078 118.700 0.168 0.000 2.549 74 N HA 0.329 5.069 4.740 -0.000 0.000 0.281 74 N C 0.241 175.795 175.510 0.074 0.000 1.084 74 N CA 0.397 53.509 53.050 0.104 0.000 0.862 74 N CB 1.550 40.084 38.487 0.078 0.000 1.333 74 N HN 0.882 nan 8.380 nan 0.000 0.523 75 G N 3.256 112.098 108.800 0.071 0.000 2.295 75 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.287 75 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.287 75 G C 0.152 175.080 174.900 0.047 0.000 1.055 75 G CA 0.978 46.110 45.100 0.054 0.000 0.922 75 G HN 0.719 nan 8.290 nan 0.000 0.503 76 I N -3.126 117.470 120.570 0.043 0.000 3.108 76 I HA 0.932 5.102 4.170 -0.000 0.000 0.312 76 I C -0.711 175.431 176.117 0.042 0.000 1.095 76 I CA -2.139 59.170 61.300 0.014 0.000 1.000 76 I CB 2.252 40.204 38.000 -0.079 0.000 1.229 76 I HN 0.064 nan 8.210 nan 0.000 0.454 77 Y N 4.537 124.792 120.300 -0.075 0.000 2.350 77 Y HA 0.761 5.311 4.550 -0.000 0.000 0.338 77 Y C -1.464 174.379 175.900 -0.095 0.000 0.961 77 Y CA -0.913 57.150 58.100 -0.062 0.000 1.100 77 Y CB 1.464 39.899 38.460 -0.042 0.000 1.179 77 Y HN 0.681 nan 8.280 nan 0.000 0.454 78 I N 7.748 127.833 120.570 -0.808 0.000 2.656 78 I HA 0.600 4.770 4.170 -0.000 0.000 0.292 78 I C -1.765 173.995 176.117 -0.594 0.000 1.144 78 I CA -0.847 60.099 61.300 -0.589 0.000 1.038 78 I CB 1.502 39.211 38.000 -0.485 0.000 1.244 78 I HN 0.869 nan 8.210 nan 0.000 0.420 79 R N 3.299 123.592 120.500 -0.344 0.000 2.808 79 R HA 0.603 4.943 4.340 -0.000 0.000 0.272 79 R C -0.242 176.034 176.300 -0.040 0.000 0.995 79 R CA -0.583 55.447 56.100 -0.117 0.000 0.917 79 R CB 1.514 31.856 30.300 0.070 0.000 1.217 79 R HN 0.483 nan 8.270 nan 0.000 0.471 80 S N -0.258 115.423 115.700 -0.032 0.000 3.462 80 S HA -0.200 4.270 4.470 -0.000 0.000 0.370 80 S C -0.379 174.196 174.600 -0.041 0.000 1.028 80 S CA 1.345 59.518 58.200 -0.045 0.000 1.119 80 S CB -1.474 61.728 63.200 0.005 0.000 0.906 80 S HN 0.669 nan 8.310 nan 0.000 0.471 81 S N -0.098 115.570 115.700 -0.054 0.000 2.715 81 S HA 0.794 5.264 4.470 -0.000 0.000 0.307 81 S C 0.065 174.654 174.600 -0.018 0.000 1.119 81 S CA -0.767 57.409 58.200 -0.039 0.000 0.937 81 S CB 2.114 65.277 63.200 -0.061 0.000 1.150 81 S HN 0.251 nan 8.310 nan 0.000 0.521 82 T N 2.140 116.693 114.554 -0.002 0.000 2.949 82 T HA 0.577 4.927 4.350 -0.000 0.000 0.300 82 T C -0.722 174.000 174.700 0.037 0.000 0.988 82 T CA -0.704 61.407 62.100 0.019 0.000 0.993 82 T CB 1.214 70.086 68.868 0.008 0.000 0.984 82 T HN 0.723 nan 8.240 nan 0.000 0.442 83 T N 0.209 114.810 114.554 0.078 0.000 2.863 83 T HA 0.788 5.138 4.350 -0.000 0.000 0.285 83 T C -0.568 174.179 174.700 0.079 0.000 1.009 83 T CA -0.754 61.403 62.100 0.095 0.000 0.989 83 T CB 1.781 70.758 68.868 0.183 0.000 1.004 83 T HN 0.351 nan 8.240 nan 0.000 0.455 84 T N 1.593 116.180 114.554 0.056 0.000 2.879 84 T HA 0.632 4.982 4.350 -0.000 0.000 0.290 84 T C 0.887 175.607 174.700 0.034 0.000 0.993 84 T CA 0.009 62.130 62.100 0.036 0.000 0.975 84 T CB 1.111 69.992 68.868 0.022 0.000 0.981 84 T HN 1.557 nan 8.240 nan 0.000 0.439 85 G N 2.894 111.709 108.800 0.026 0.000 2.356 85 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.296 85 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.296 85 G C 0.212 175.133 174.900 0.035 0.000 1.022 85 G CA 0.705 45.819 45.100 0.023 0.000 0.961 85 G HN 1.175 nan 8.290 nan 0.000 0.510 86 T N -3.010 111.578 114.554 0.057 0.000 2.906 86 T HA 0.721 5.071 4.350 -0.000 0.000 0.295 86 T C -0.284 174.473 174.700 0.095 0.000 1.061 86 T CA 0.253 62.393 62.100 0.067 0.000 1.000 86 T CB 2.292 71.202 68.868 0.070 0.000 1.103 86 T HN 1.018 nan 8.240 nan 0.000 0.486 87 S N 2.517 118.264 115.700 0.078 0.000 2.433 87 S HA 0.670 5.140 4.470 -0.000 0.000 0.310 87 S C -0.622 174.033 174.600 0.091 0.000 1.097 87 S CA -0.855 57.399 58.200 0.091 0.000 1.103 87 S CB -0.383 62.851 63.200 0.057 0.000 0.992 87 S HN 0.635 nan 8.310 nan 0.000 0.469 88 I N 4.506 125.154 120.570 0.130 0.000 2.436 88 I HA 0.472 4.641 4.170 -0.000 0.000 0.289 88 I C 0.077 176.230 176.117 0.060 0.000 1.010 88 I CA -0.417 60.922 61.300 0.064 0.000 1.098 88 I CB 2.074 40.065 38.000 -0.015 0.000 1.266 88 I HN 0.725 nan 8.210 nan 0.000 0.434 89 S N 3.443 119.162 115.700 0.032 0.000 2.794 89 S HA 0.993 5.463 4.470 -0.000 0.000 0.299 89 S C -0.335 174.276 174.600 0.018 0.000 1.179 89 S CA -0.637 57.583 58.200 0.033 0.000 0.838 89 S CB 2.089 65.312 63.200 0.038 0.000 1.206 89 S HN 1.292 nan 8.310 nan 0.000 0.523 90 G N 0.994 109.807 108.800 0.021 0.000 3.393 90 G HA2 0.184 4.144 3.960 -0.000 0.000 0.676 90 G HA3 0.184 4.144 3.960 -0.000 0.000 0.676 90 G C -2.418 172.493 174.900 0.018 0.000 1.224 90 G CA -0.384 44.726 45.100 0.016 0.000 1.109 90 G HN 0.516 nan 8.290 nan 0.000 0.519 91 P HA -0.134 nan 4.420 nan 0.000 0.218 91 P C 1.742 179.053 177.300 0.018 0.000 1.154 91 P CA 2.385 65.496 63.100 0.019 0.000 0.872 91 P CB 0.273 31.981 31.700 0.014 0.000 0.790 92 G N -2.216 106.592 108.800 0.013 0.000 3.707 92 G HA2 0.080 4.040 3.960 -0.000 0.000 0.286 92 G HA3 0.080 4.040 3.960 -0.000 0.000 0.286 92 G C -0.184 174.726 174.900 0.016 0.000 1.112 92 G CA -0.212 44.895 45.100 0.011 0.000 0.861 92 G HN 0.372 nan 8.290 nan 0.000 0.534 93 c N 0.896 119.508 118.600 0.018 0.000 2.653 93 c HA 0.636 5.206 4.570 -0.000 0.000 0.421 93 c C 0.631 174.744 174.090 0.039 0.000 1.334 93 c CA 0.043 56.380 56.329 0.013 0.000 1.885 93 c CB 0.353 42.859 42.510 -0.007 0.000 2.645 93 c HN 0.275 nan 8.230 nan 0.000 0.601 94 S N 5.431 121.156 115.700 0.042 0.000 2.677 94 S HA 0.721 5.191 4.470 -0.000 0.000 0.283 94 S C -1.034 173.603 174.600 0.061 0.000 1.159 94 S CA -0.531 57.734 58.200 0.107 0.000 1.001 94 S CB 0.466 63.728 63.200 0.103 0.000 1.032 94 S HN 0.719 nan 8.310 nan 0.000 0.487 95 I N 2.958 123.548 120.570 0.033 0.000 2.545 95 I HA 0.571 4.741 4.170 -0.000 0.000 0.292 95 I C -0.411 175.699 176.117 -0.011 0.000 1.040 95 I CA -0.609 60.678 61.300 -0.022 0.000 1.068 95 I CB 2.308 40.246 38.000 -0.103 0.000 1.251 95 I HN 0.554 nan 8.210 nan 0.000 0.424 96 S N 3.163 118.870 115.700 0.012 0.000 2.677 96 S HA 0.411 4.881 4.470 -0.000 0.000 0.283 96 S C -0.336 174.272 174.600 0.014 0.000 1.159 96 S CA -0.260 57.958 58.200 0.030 0.000 1.001 96 S CB 0.932 64.184 63.200 0.086 0.000 1.032 96 S HN 0.788 nan 8.310 nan 0.000 0.487 97 T N 2.151 116.708 114.554 0.004 0.000 3.886 97 T HA -0.145 4.205 4.350 -0.000 0.000 0.371 97 T C 0.083 174.780 174.700 -0.005 0.000 0.760 97 T CA 0.919 63.020 62.100 0.002 0.000 1.966 97 T CB -2.633 66.244 68.868 0.015 0.000 1.793 97 T HN 0.730 nan 8.240 nan 0.000 0.798 98 c N 0.847 119.438 118.600 -0.015 0.000 2.848 98 c HA 0.795 5.365 4.570 -0.000 0.000 0.317 98 c C 0.723 174.806 174.090 -0.012 0.000 1.260 98 c CA -0.767 55.554 56.329 -0.013 0.000 1.656 98 c CB 2.244 44.742 42.510 -0.019 0.000 2.174 98 c HN 0.656 nan 8.230 nan 0.000 0.479 99 T N 2.424 116.975 114.554 -0.005 0.000 2.791 99 T HA 0.639 4.989 4.350 -0.000 0.000 0.288 99 T C -0.682 174.020 174.700 0.003 0.000 0.999 99 T CA -0.025 62.075 62.100 0.000 0.000 0.952 99 T CB 0.296 69.165 68.868 0.001 0.000 0.938 99 T HN 0.447 nan 8.240 nan 0.000 0.444 100 I N 2.782 123.359 120.570 0.010 0.000 2.447 100 I HA 0.402 4.572 4.170 -0.000 0.000 0.287 100 I C -0.209 175.922 176.117 0.024 0.000 1.023 100 I CA -0.729 60.579 61.300 0.015 0.000 1.083 100 I CB 2.205 40.212 38.000 0.013 0.000 1.245 100 I HN 0.465 nan 8.210 nan 0.000 0.434 101 T N 5.012 119.577 114.554 0.019 0.000 2.824 101 T HA 0.397 4.747 4.350 -0.000 0.000 0.282 101 T C 0.073 174.785 174.700 0.020 0.000 0.993 101 T CA -0.664 61.448 62.100 0.020 0.000 0.967 101 T CB 1.299 70.175 68.868 0.014 0.000 0.960 101 T HN 0.570 nan 8.240 nan 0.000 0.441 102 R N 2.086 122.600 120.500 0.023 0.000 3.158 102 R HA -0.254 4.086 4.340 -0.000 0.000 0.244 102 R C 1.275 177.587 176.300 0.020 0.000 0.900 102 R CA 0.657 56.769 56.100 0.021 0.000 0.618 102 R CB -2.066 28.243 30.300 0.015 0.000 1.061 102 R HN 1.293 nan 8.270 nan 0.000 0.471 103 G N -1.191 107.624 108.800 0.025 0.000 2.257 103 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.267 103 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.267 103 G C 0.120 175.029 174.900 0.014 0.000 0.984 103 G CA 0.261 45.373 45.100 0.021 0.000 0.626 103 G HN 0.728 nan 8.290 nan 0.000 0.540 104 V N 0.652 120.574 119.914 0.013 0.000 2.370 104 V HA 0.841 4.961 4.120 -0.000 0.000 0.283 104 V C 0.417 176.515 176.094 0.007 0.000 1.023 104 V CA 0.071 62.376 62.300 0.009 0.000 0.857 104 V CB 1.139 32.967 31.823 0.008 0.000 0.985 104 V HN 1.541 nan 8.190 nan 0.000 0.443 105 A N 4.585 127.407 122.820 0.004 0.000 2.328 105 A HA 0.580 4.900 4.320 -0.000 0.000 0.284 105 A C 0.466 178.051 177.584 0.002 0.000 1.160 105 A CA 0.186 52.224 52.037 0.002 0.000 0.818 105 A CB 0.692 19.691 19.000 -0.002 0.000 1.087 105 A HN 1.201 nan 8.150 nan 0.000 0.504 106 T N 3.873 118.428 114.554 0.002 0.000 2.799 106 T HA 0.405 4.755 4.350 -0.000 0.000 0.296 106 T C -2.301 172.400 174.700 0.001 0.000 0.947 106 T CA -1.150 60.951 62.100 0.002 0.000 1.141 106 T CB -0.398 68.471 68.868 0.002 0.000 0.891 106 T HN 0.434 nan 8.240 nan 0.000 0.533 107 P HA 0.417 nan 4.420 nan 0.000 0.263 107 P C -1.134 176.167 177.300 0.002 0.000 1.195 107 P CA 0.005 63.106 63.100 0.002 0.000 0.762 107 P CB 0.450 32.151 31.700 0.002 0.000 0.799 108 A N 2.543 125.364 122.820 0.002 0.000 2.604 108 A HA 0.631 4.951 4.320 -0.000 0.000 0.295 108 A C 0.765 178.351 177.584 0.003 0.000 1.067 108 A CA -0.022 52.017 52.037 0.002 0.000 0.683 108 A CB 0.973 19.974 19.000 0.002 0.000 1.281 108 A HN 0.370 nan 8.150 nan 0.000 0.407 109 A N 0.641 123.463 122.820 0.004 0.000 1.898 109 A HA 0.300 4.620 4.320 -0.000 0.000 0.216 109 A C 2.156 179.744 177.584 0.006 0.000 1.181 109 A CA 2.431 54.471 52.037 0.005 0.000 0.620 109 A CB -0.840 18.162 19.000 0.005 0.000 0.819 109 A HN 2.079 nan 8.150 nan 0.000 0.442 110 A N -1.367 121.458 122.820 0.007 0.000 2.066 110 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 110 A C 1.420 179.010 177.584 0.011 0.000 1.157 110 A CA 0.827 52.870 52.037 0.010 0.000 0.670 110 A CB -1.137 17.869 19.000 0.010 0.000 0.804 110 A HN 0.727 nan 8.150 nan 0.000 0.453 111 c N 1.270 119.874 118.600 0.007 0.000 2.624 111 c HA 0.489 5.059 4.570 -0.000 0.000 0.397 111 c C 0.329 174.422 174.090 0.006 0.000 1.331 111 c CA -0.461 55.870 56.329 0.004 0.000 1.716 111 c CB -1.452 41.058 42.510 0.000 0.000 2.452 111 c HN 0.438 nan 8.230 nan 0.000 0.586 112 K N 6.112 126.518 120.400 0.010 0.000 2.450 112 K HA 0.717 5.037 4.320 -0.000 0.000 0.257 112 K C -1.150 175.456 176.600 0.011 0.000 0.953 112 K CA -0.396 55.899 56.287 0.013 0.000 0.844 112 K CB 0.769 33.282 32.500 0.022 0.000 1.103 112 K HN 0.787 nan 8.250 nan 0.000 0.429 113 I N 2.882 123.456 120.570 0.006 0.000 2.533 113 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 113 I C -0.838 175.281 176.117 0.004 0.000 1.056 113 I CA -0.698 60.603 61.300 0.001 0.000 1.057 113 I CB 2.175 40.171 38.000 -0.007 0.000 1.240 113 I HN 0.629 nan 8.210 nan 0.000 0.423 114 S N 2.690 118.393 115.700 0.006 0.000 2.543 114 S HA 0.682 5.152 4.470 -0.000 0.000 0.271 114 S C 0.210 174.813 174.600 0.005 0.000 1.148 114 S CA -0.115 58.088 58.200 0.005 0.000 0.914 114 S CB 1.834 65.037 63.200 0.005 0.000 1.096 114 S HN 1.346 nan 8.310 nan 0.000 0.471 115 G N 0.738 109.539 108.800 0.003 0.000 2.225 115 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.267 115 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.267 115 G C 0.288 175.190 174.900 0.003 0.000 1.024 115 G CA 0.193 45.294 45.100 0.003 0.000 0.784 115 G HN 1.178 nan 8.290 nan 0.000 0.507 116 c N -0.373 118.226 118.600 -0.001 0.000 2.470 116 c HA 0.856 5.426 4.570 -0.000 0.000 0.341 116 c C 0.620 174.709 174.090 -0.000 0.000 1.190 116 c CA -0.516 55.810 56.329 -0.004 0.000 1.904 116 c CB 2.046 44.546 42.510 -0.016 0.000 2.354 116 c HN 0.479 nan 8.230 nan 0.000 0.509 117 S N 1.545 117.247 115.700 0.003 0.000 2.640 117 S HA 0.594 5.064 4.470 -0.000 0.000 0.320 117 S C -0.813 173.793 174.600 0.010 0.000 1.097 117 S CA -0.322 57.882 58.200 0.008 0.000 1.092 117 S CB 0.327 63.534 63.200 0.012 0.000 0.988 117 S HN 0.478 nan 8.310 nan 0.000 0.470 118 L N 3.588 124.816 121.223 0.009 0.000 2.296 118 L HA 0.710 5.050 4.340 -0.000 0.000 0.286 118 L C 0.265 177.145 176.870 0.017 0.000 1.023 118 L CA -0.381 54.467 54.840 0.013 0.000 0.812 118 L CB 1.530 43.593 42.059 0.007 0.000 1.223 118 L HN 0.719 nan 8.230 nan 0.000 0.421 119 S N 1.797 117.511 115.700 0.024 0.000 2.638 119 S HA 0.863 5.333 4.470 -0.000 0.000 0.274 119 S C -0.681 173.934 174.600 0.026 0.000 1.157 119 S CA -0.776 57.437 58.200 0.022 0.000 0.826 119 S CB 1.950 65.163 63.200 0.021 0.000 1.139 119 S HN 0.666 nan 8.310 nan 0.000 0.474 120 A N 1.192 124.025 122.820 0.021 0.000 2.279 120 A HA 0.826 5.145 4.320 -0.000 0.000 0.303 120 A C -0.197 177.399 177.584 0.020 0.000 1.108 120 A CA -0.785 51.264 52.037 0.021 0.000 0.830 120 A CB 0.436 19.445 19.000 0.015 0.000 1.106 120 A HN 0.881 nan 8.150 nan 0.000 0.493 121 M N 0.000 119.612 119.600 0.019 0.000 2.572 121 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 121 M CA 0.000 55.309 55.300 0.015 0.000 0.988 121 M CB 0.000 32.610 32.600 0.017 0.000 1.302 121 M HN 0.000 nan 8.290 nan 0.000 0.411