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 1dpt_1_C DATA FIRST_RESID 1 DATA SEQUENCE PFLELDTNLP ANRVPAGLEK RLCAAAASIL GKPADRVNVT VRPGLAMALS DATA SEQUENCE GSTEPCAQLS ISSIGVVGTA EDNRSHSAHF FEFLTKELAL GQDRILIRFF DATA SEQUENCE PLESWQIGKI GTVMTFL 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.154 177.300 -0.244 0.000 1.155 1 P CA 0.000 63.049 63.100 -0.084 0.000 0.800 1 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 2 F N 0.679 120.612 119.950 -0.028 0.000 2.467 2 F HA 0.604 5.131 4.527 -0.000 0.000 0.336 2 F C -0.354 175.411 175.800 -0.059 0.000 1.123 2 F CA -0.559 57.418 58.000 -0.039 0.000 0.964 2 F CB 1.534 40.512 39.000 -0.037 0.000 1.136 2 F HN -0.019 nan 8.300 nan 0.000 0.447 3 L N 3.301 124.562 121.223 0.064 0.000 2.356 3 L HA 0.511 4.851 4.340 -0.000 0.000 0.277 3 L C -0.753 176.111 176.870 -0.011 0.000 0.996 3 L CA -0.445 54.375 54.840 -0.033 0.000 0.822 3 L CB 2.000 43.996 42.059 -0.106 0.000 1.256 3 L HN 0.524 nan 8.230 nan 0.000 0.413 4 E N 3.006 123.188 120.200 -0.030 0.000 2.199 4 E HA 0.625 4.974 4.350 -0.000 0.000 0.265 4 E C -1.482 175.088 176.600 -0.050 0.000 0.882 4 E CA -0.644 55.743 56.400 -0.021 0.000 0.759 4 E CB 2.537 32.233 29.700 -0.007 0.000 1.148 4 E HN 0.284 nan 8.360 nan 0.000 0.412 5 L N 3.345 124.545 121.223 -0.039 0.000 2.343 5 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 5 L C -1.477 175.376 176.870 -0.029 0.000 0.996 5 L CA -0.403 54.410 54.840 -0.045 0.000 0.831 5 L CB 1.286 43.324 42.059 -0.035 0.000 1.232 5 L HN 0.386 nan 8.230 nan 0.000 0.413 6 D N 2.795 123.176 120.400 -0.033 0.000 2.168 6 D HA 0.573 5.213 4.640 -0.000 0.000 0.246 6 D C -0.644 175.642 176.300 -0.023 0.000 1.050 6 D CA 0.066 54.052 54.000 -0.023 0.000 0.857 6 D CB 2.148 42.936 40.800 -0.020 0.000 1.169 6 D HN 0.526 nan 8.370 nan 0.000 0.453 7 T N 0.355 114.899 114.554 -0.017 0.000 2.932 7 T HA 0.191 4.541 4.350 -0.000 0.000 0.318 7 T C 0.181 174.874 174.700 -0.011 0.000 1.265 7 T CA -0.775 61.316 62.100 -0.016 0.000 1.036 7 T CB 0.806 69.664 68.868 -0.016 0.000 1.209 7 T HN 0.307 nan 8.240 nan 0.000 0.484 8 N N 3.562 122.257 118.700 -0.009 0.000 2.322 8 N HA 0.129 4.869 4.740 -0.000 0.000 0.194 8 N C 0.264 175.770 175.510 -0.006 0.000 1.126 8 N CA -0.122 52.924 53.050 -0.006 0.000 0.845 8 N CB -0.357 38.127 38.487 -0.004 0.000 0.976 8 N HN 0.517 nan 8.380 nan 0.000 0.475 9 L N 1.885 123.104 121.223 -0.007 0.000 2.410 9 L HA 0.272 4.612 4.340 -0.000 0.000 0.273 9 L C -1.846 175.020 176.870 -0.006 0.000 1.152 9 L CA -1.712 53.124 54.840 -0.007 0.000 0.855 9 L CB 0.531 42.584 42.059 -0.009 0.000 1.129 9 L HN -0.037 nan 8.230 nan 0.000 0.463 10 P HA -0.016 nan 4.420 nan 0.000 0.270 10 P C 0.170 177.468 177.300 -0.004 0.000 1.223 10 P CA -0.206 62.892 63.100 -0.004 0.000 0.785 10 P CB 0.819 32.517 31.700 -0.003 0.000 0.923 11 A N 2.993 125.811 122.820 -0.003 0.000 1.948 11 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 11 A C 1.571 179.154 177.584 -0.002 0.000 1.177 11 A CA 2.122 54.158 52.037 -0.002 0.000 0.636 11 A CB -1.451 17.549 19.000 -0.001 0.000 0.815 11 A HN 0.733 nan 8.150 nan 0.000 0.449 12 N N -1.137 117.562 118.700 -0.003 0.000 2.434 12 N HA -0.031 4.708 4.740 -0.000 0.000 0.196 12 N C 0.962 176.469 175.510 -0.004 0.000 1.183 12 N CA 0.393 53.441 53.050 -0.003 0.000 0.849 12 N CB -0.262 38.224 38.487 -0.003 0.000 0.992 12 N HN 0.508 nan 8.380 nan 0.000 0.460 13 R N -0.398 120.099 120.500 -0.005 0.000 2.476 13 R HA 0.262 4.602 4.340 -0.000 0.000 0.276 13 R C -0.533 175.761 176.300 -0.010 0.000 0.941 13 R CA -0.114 55.982 56.100 -0.008 0.000 1.088 13 R CB 1.059 31.355 30.300 -0.008 0.000 1.216 13 R HN 0.058 nan 8.270 nan 0.000 0.533 14 V N 4.060 123.970 119.914 -0.007 0.000 2.406 14 V HA 0.203 4.323 4.120 -0.000 0.000 0.272 14 V C -2.088 174.003 176.094 -0.006 0.000 1.043 14 V CA -1.786 60.510 62.300 -0.007 0.000 0.915 14 V CB 1.176 32.998 31.823 -0.001 0.000 0.988 14 V HN 0.026 nan 8.190 nan 0.000 0.466 15 P HA 0.118 nan 4.420 nan 0.000 0.262 15 P C -0.072 177.229 177.300 0.002 0.000 1.182 15 P CA 0.153 63.246 63.100 -0.010 0.000 0.761 15 P CB 0.363 32.048 31.700 -0.025 0.000 0.795 16 A N 3.373 126.194 122.820 0.003 0.000 2.498 16 A HA 0.423 4.743 4.320 -0.000 0.000 0.239 16 A C 1.582 179.176 177.584 0.016 0.000 1.068 16 A CA 0.598 52.640 52.037 0.009 0.000 0.766 16 A CB -1.023 17.980 19.000 0.006 0.000 1.003 16 A HN 0.927 nan 8.150 nan 0.000 0.497 17 G N 0.786 109.599 108.800 0.022 0.000 2.159 17 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.256 17 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.256 17 G C 0.766 175.699 174.900 0.055 0.000 0.977 17 G CA 0.764 45.883 45.100 0.032 0.000 0.652 17 G HN 1.605 nan 8.290 nan 0.000 0.531 18 L N 1.445 122.702 121.223 0.058 0.000 2.042 18 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 18 L C 2.885 179.826 176.870 0.117 0.000 1.076 18 L CA 3.098 57.998 54.840 0.100 0.000 0.749 18 L CB -0.306 41.798 42.059 0.075 0.000 0.893 18 L HN 0.540 nan 8.230 nan 0.000 0.432 19 E N -0.199 120.042 120.200 0.068 0.000 2.160 19 E HA -0.315 4.035 4.350 -0.000 0.000 0.195 19 E C 2.055 178.678 176.600 0.039 0.000 0.991 19 E CA 1.727 58.156 56.400 0.048 0.000 0.810 19 E CB -0.424 29.291 29.700 0.025 0.000 0.742 19 E HN 0.583 nan 8.360 nan 0.000 0.466 20 K N 0.391 120.816 120.400 0.042 0.000 2.116 20 K HA 0.066 4.386 4.320 -0.000 0.000 0.203 20 K C 2.491 179.117 176.600 0.042 0.000 1.052 20 K CA 0.664 56.968 56.287 0.029 0.000 0.952 20 K CB 0.123 32.638 32.500 0.025 0.000 0.729 20 K HN 0.011 nan 8.250 nan 0.000 0.446 21 R N 0.362 120.922 120.500 0.099 0.000 2.115 21 R HA -0.035 4.305 4.340 -0.000 0.000 0.230 21 R C 2.205 178.543 176.300 0.064 0.000 1.111 21 R CA 0.732 56.926 56.100 0.157 0.000 0.976 21 R CB -0.165 30.316 30.300 0.301 0.000 0.870 21 R HN 0.214 nan 8.270 nan 0.000 0.445 22 L N 0.024 121.280 121.223 0.056 0.000 2.141 22 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 22 L C 2.282 179.067 176.870 -0.141 0.000 1.094 22 L CA 0.985 55.737 54.840 -0.146 0.000 0.763 22 L CB -0.218 41.852 42.059 0.019 0.000 0.908 22 L HN 0.356 nan 8.230 nan 0.000 0.437 23 C N -0.652 118.607 119.300 -0.068 0.000 2.432 23 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 23 C C 3.057 177.993 174.990 -0.090 0.000 1.249 23 C CA 0.877 59.855 59.018 -0.068 0.000 1.725 23 C CB -0.966 26.745 27.740 -0.048 0.000 2.028 23 C HN 0.668 nan 8.230 nan 0.000 0.477 24 A N 0.387 123.154 122.820 -0.088 0.000 1.877 24 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 24 A C 2.356 179.847 177.584 -0.155 0.000 1.186 24 A CA 2.243 54.226 52.037 -0.090 0.000 0.620 24 A CB -0.986 17.986 19.000 -0.047 0.000 0.822 24 A HN 0.593 nan 8.150 nan 0.000 0.443 25 A N -0.160 122.498 122.820 -0.271 0.000 1.877 25 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 25 A C 2.528 179.900 177.584 -0.354 0.000 1.186 25 A CA 2.230 54.013 52.037 -0.425 0.000 0.620 25 A CB -1.095 17.298 19.000 -1.011 0.000 0.822 25 A HN 1.110 nan 8.150 nan 0.000 0.443 26 A N -0.217 122.480 122.820 -0.205 0.000 1.933 26 A HA 0.168 4.488 4.320 -0.000 0.000 0.218 26 A C 2.490 180.025 177.584 -0.082 0.000 1.175 26 A CA 2.048 54.073 52.037 -0.021 0.000 0.628 26 A CB -0.999 18.076 19.000 0.125 0.000 0.814 26 A HN 1.070 nan 8.150 nan 0.000 0.444 27 A N -0.468 122.292 122.820 -0.100 0.000 1.883 27 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 27 A C 2.472 179.992 177.584 -0.106 0.000 1.186 27 A CA 2.260 54.244 52.037 -0.088 0.000 0.624 27 A CB -0.933 18.019 19.000 -0.079 0.000 0.822 27 A HN 0.458 nan 8.150 nan 0.000 0.444 28 S N -0.465 115.150 115.700 -0.143 0.000 2.368 28 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 28 S C 1.818 176.297 174.600 -0.200 0.000 1.029 28 S CA 1.339 59.444 58.200 -0.158 0.000 0.988 28 S CB -0.438 62.657 63.200 -0.175 0.000 0.838 28 S HN 0.524 nan 8.310 nan 0.000 0.462 29 I N 1.159 121.564 120.570 -0.274 0.000 2.202 29 I HA -0.115 4.055 4.170 -0.000 0.000 0.242 29 I C 1.662 177.698 176.117 -0.134 0.000 1.091 29 I CA 1.193 62.314 61.300 -0.299 0.000 1.368 29 I CB -0.222 37.437 38.000 -0.570 0.000 1.058 29 I HN 0.205 nan 8.210 nan 0.000 0.410 30 L N 0.258 121.400 121.223 -0.134 0.000 2.558 30 L HA 0.230 4.569 4.340 -0.000 0.000 0.225 30 L C 1.348 178.193 176.870 -0.041 0.000 1.128 30 L CA 0.419 55.184 54.840 -0.124 0.000 0.868 30 L CB -0.389 41.608 42.059 -0.103 0.000 1.006 30 L HN 0.482 nan 8.230 nan 0.000 0.454 31 G N 1.004 109.777 108.800 -0.046 0.000 2.225 31 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.264 31 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.264 31 G C 0.028 174.913 174.900 -0.026 0.000 1.060 31 G CA 0.069 45.152 45.100 -0.028 0.000 0.833 31 G HN 0.287 nan 8.290 nan 0.000 0.498 32 K N -0.313 120.064 120.400 -0.038 0.000 2.328 32 K HA 0.535 4.855 4.320 -0.000 0.000 0.246 32 K C -2.773 173.800 176.600 -0.044 0.000 0.955 32 K CA -2.086 54.180 56.287 -0.036 0.000 0.817 32 K CB 2.287 34.764 32.500 -0.037 0.000 1.208 32 K HN -0.039 nan 8.250 nan 0.000 0.432 33 P HA 0.028 nan 4.420 nan 0.000 0.268 33 P C 0.205 177.473 177.300 -0.054 0.000 1.205 33 P CA 0.094 63.168 63.100 -0.044 0.000 0.771 33 P CB 0.564 32.242 31.700 -0.037 0.000 0.858 34 A N 3.301 126.089 122.820 -0.052 0.000 2.019 34 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 34 A C 1.440 178.989 177.584 -0.060 0.000 1.164 34 A CA 1.824 53.827 52.037 -0.057 0.000 0.644 34 A CB -1.090 17.880 19.000 -0.049 0.000 0.805 34 A HN 0.640 nan 8.150 nan 0.000 0.449 35 D N -1.677 118.691 120.400 -0.053 0.000 2.336 35 D HA -0.031 4.609 4.640 -0.000 0.000 0.229 35 D C 1.163 177.420 176.300 -0.071 0.000 1.061 35 D CA 0.209 54.177 54.000 -0.054 0.000 0.875 35 D CB -0.154 40.621 40.800 -0.040 0.000 0.904 35 D HN 0.262 nan 8.370 nan 0.000 0.525 36 R N 0.022 120.470 120.500 -0.086 0.000 2.508 36 R HA 0.246 4.586 4.340 -0.000 0.000 0.300 36 R C -0.313 175.887 176.300 -0.168 0.000 0.970 36 R CA -0.210 55.821 56.100 -0.115 0.000 1.102 36 R CB 1.166 31.412 30.300 -0.089 0.000 1.246 36 R HN 0.078 nan 8.270 nan 0.000 0.539 37 V N 3.030 122.857 119.914 -0.144 0.000 2.439 37 V HA 0.287 4.407 4.120 -0.000 0.000 0.282 37 V C -0.115 175.872 176.094 -0.179 0.000 1.039 37 V CA -0.734 61.471 62.300 -0.159 0.000 0.913 37 V CB 1.630 33.393 31.823 -0.100 0.000 0.983 37 V HN 0.134 nan 8.190 nan 0.000 0.460 38 N N 3.737 122.290 118.700 -0.245 0.000 2.342 38 N HA 0.620 5.360 4.740 -0.000 0.000 0.293 38 N C -1.143 174.308 175.510 -0.098 0.000 1.026 38 N CA -0.334 52.596 53.050 -0.201 0.000 0.857 38 N CB 2.576 40.852 38.487 -0.352 0.000 1.256 38 N HN 0.353 nan 8.380 nan 0.000 0.484 39 V N 1.290 121.175 119.914 -0.048 0.000 2.588 39 V HA 0.515 4.635 4.120 -0.000 0.000 0.304 39 V C -0.181 175.914 176.094 0.001 0.000 1.042 39 V CA -0.473 61.816 62.300 -0.019 0.000 0.877 39 V CB 2.101 33.913 31.823 -0.017 0.000 0.996 39 V HN 0.618 nan 8.190 nan 0.000 0.425 40 T N 3.777 118.337 114.554 0.009 0.000 2.840 40 T HA 0.590 4.940 4.350 -0.000 0.000 0.287 40 T C -0.659 174.043 174.700 0.003 0.000 0.991 40 T CA -0.390 61.716 62.100 0.011 0.000 0.964 40 T CB 1.618 70.498 68.868 0.020 0.000 0.954 40 T HN 0.349 nan 8.240 nan 0.000 0.438 41 V N 4.731 124.647 119.914 0.004 0.000 2.448 41 V HA 0.524 4.644 4.120 -0.000 0.000 0.295 41 V C -0.042 176.052 176.094 -0.001 0.000 1.025 41 V CA -0.925 61.376 62.300 0.002 0.000 0.859 41 V CB 1.592 33.421 31.823 0.010 0.000 0.988 41 V HN 0.727 nan 8.190 nan 0.000 0.431 42 R N 5.816 126.313 120.500 -0.005 0.000 2.352 42 R HA 0.419 4.759 4.340 -0.000 0.000 0.304 42 R C -2.798 173.498 176.300 -0.006 0.000 1.104 42 R CA -1.457 54.640 56.100 -0.006 0.000 0.991 42 R CB 2.064 32.359 30.300 -0.009 0.000 1.140 42 R HN 0.462 nan 8.270 nan 0.000 0.540 43 P HA 0.197 nan 4.420 nan 0.000 0.284 43 P C 0.440 177.738 177.300 -0.005 0.000 1.287 43 P CA -0.160 62.937 63.100 -0.005 0.000 0.824 43 P CB 1.040 32.739 31.700 -0.003 0.000 1.180 44 G N -0.882 107.915 108.800 -0.005 0.000 2.179 44 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.257 44 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.257 44 G C -0.036 174.861 174.900 -0.004 0.000 1.010 44 G CA 0.148 45.245 45.100 -0.004 0.000 0.736 44 G HN 0.418 nan 8.290 nan 0.000 0.513 45 L N -0.347 120.872 121.223 -0.005 0.000 2.454 45 L HA 0.697 5.037 4.340 -0.000 0.000 0.256 45 L C 1.003 177.871 176.870 -0.004 0.000 1.136 45 L CA -0.431 54.406 54.840 -0.005 0.000 0.804 45 L CB 1.108 43.163 42.059 -0.007 0.000 1.181 45 L HN 0.260 nan 8.230 nan 0.000 0.469 46 A N 2.610 125.428 122.820 -0.003 0.000 2.252 46 A HA 0.757 5.077 4.320 -0.000 0.000 0.309 46 A C -0.393 177.190 177.584 -0.002 0.000 1.285 46 A CA -0.377 51.659 52.037 -0.002 0.000 0.900 46 A CB 0.348 19.347 19.000 -0.001 0.000 1.157 46 A HN 0.701 nan 8.150 nan 0.000 0.536 47 M N 1.649 121.248 119.600 -0.001 0.000 2.550 47 M HA 0.683 5.163 4.480 -0.000 0.000 0.292 47 M C -0.425 175.877 176.300 0.002 0.000 1.221 47 M CA -0.430 54.870 55.300 -0.000 0.000 0.873 47 M CB 2.701 35.300 32.600 -0.002 0.000 1.727 47 M HN 0.707 nan 8.290 nan 0.000 0.459 48 A N 2.336 125.158 122.820 0.004 0.000 2.374 48 A HA 0.897 5.217 4.320 -0.000 0.000 0.305 48 A C -1.860 175.730 177.584 0.009 0.000 1.053 48 A CA -0.586 51.455 52.037 0.007 0.000 0.726 48 A CB 1.367 20.372 19.000 0.007 0.000 1.229 48 A HN 0.882 nan 8.150 nan 0.000 0.431 49 L N 2.054 123.285 121.223 0.012 0.000 2.376 49 L HA 0.556 4.896 4.340 -0.000 0.000 0.275 49 L C 0.227 177.110 176.870 0.021 0.000 0.987 49 L CA 0.088 54.938 54.840 0.017 0.000 0.828 49 L CB 1.796 43.866 42.059 0.018 0.000 1.249 49 L HN 0.962 nan 8.230 nan 0.000 0.409 50 S N 3.655 119.368 115.700 0.023 0.000 3.682 50 S HA -0.178 4.292 4.470 -0.000 0.000 0.354 50 S C 1.095 175.706 174.600 0.017 0.000 1.034 50 S CA 1.191 59.404 58.200 0.022 0.000 1.084 50 S CB -1.511 61.705 63.200 0.027 0.000 0.903 50 S HN 1.605 nan 8.310 nan 0.000 0.470 51 G N -0.295 108.514 108.800 0.015 0.000 2.189 51 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.267 51 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.267 51 G C 0.058 174.964 174.900 0.011 0.000 0.975 51 G CA 0.868 45.975 45.100 0.012 0.000 0.644 51 G HN 1.731 nan 8.290 nan 0.000 0.537 52 S N -0.528 115.180 115.700 0.012 0.000 2.503 52 S HA 0.645 5.115 4.470 -0.000 0.000 0.301 52 S C 1.226 175.831 174.600 0.009 0.000 1.087 52 S CA 0.827 59.033 58.200 0.010 0.000 1.042 52 S CB 1.624 64.831 63.200 0.012 0.000 1.043 52 S HN 1.071 nan 8.310 nan 0.000 0.489 53 T N 0.638 115.196 114.554 0.007 0.000 3.188 53 T HA 0.256 4.606 4.350 -0.000 0.000 0.250 53 T C 0.315 175.017 174.700 0.005 0.000 1.077 53 T CA -0.302 61.801 62.100 0.005 0.000 0.967 53 T CB -0.203 68.667 68.868 0.004 0.000 1.006 53 T HN 0.549 nan 8.240 nan 0.000 0.552 54 E N 2.800 123.003 120.200 0.006 0.000 2.422 54 E HA 0.200 4.550 4.350 -0.000 0.000 0.260 54 E C -2.387 174.216 176.600 0.005 0.000 1.108 54 E CA -2.200 54.204 56.400 0.006 0.000 0.943 54 E CB 0.048 29.753 29.700 0.008 0.000 0.961 54 E HN 0.216 nan 8.360 nan 0.000 0.443 55 P HA -0.092 nan 4.420 nan 0.000 0.263 55 P C -0.477 176.823 177.300 0.001 0.000 1.175 55 P CA 0.408 63.508 63.100 -0.000 0.000 0.761 55 P CB 0.290 31.988 31.700 -0.002 0.000 0.794 56 C N 1.022 120.320 119.300 -0.003 0.000 3.320 56 C HA 0.944 5.404 4.460 -0.000 0.000 0.335 56 C C -1.234 173.745 174.990 -0.018 0.000 1.430 56 C CA -0.921 58.094 59.018 -0.006 0.000 1.271 56 C CB 1.195 28.936 27.740 0.002 0.000 1.609 56 C HN 0.674 nan 8.230 nan 0.000 0.457 57 A N 0.681 123.482 122.820 -0.031 0.000 2.549 57 A HA 0.823 5.143 4.320 -0.000 0.000 0.297 57 A C -1.569 175.976 177.584 -0.066 0.000 1.061 57 A CA -0.224 51.785 52.037 -0.048 0.000 0.690 57 A CB 1.637 20.601 19.000 -0.060 0.000 1.287 57 A HN 0.860 nan 8.150 nan 0.000 0.402 58 Q N 0.765 120.526 119.800 -0.064 0.000 2.340 58 Q HA 0.555 4.895 4.340 -0.000 0.000 0.268 58 Q C -1.705 174.233 176.000 -0.104 0.000 1.031 58 Q CA -0.647 55.111 55.803 -0.075 0.000 0.804 58 Q CB 2.437 31.151 28.738 -0.041 0.000 1.286 58 Q HN 0.684 nan 8.270 nan 0.000 0.448 59 L N 1.056 122.181 121.223 -0.162 0.000 2.365 59 L HA 0.556 4.896 4.340 -0.000 0.000 0.273 59 L C -0.980 175.750 176.870 -0.234 0.000 1.000 59 L CA -0.018 54.696 54.840 -0.210 0.000 0.819 59 L CB 2.239 44.114 42.059 -0.307 0.000 1.284 59 L HN 0.420 nan 8.230 nan 0.000 0.418 60 S N 5.445 121.044 115.700 -0.169 0.000 2.478 60 S HA 0.712 5.182 4.470 -0.000 0.000 0.312 60 S C -0.657 173.865 174.600 -0.131 0.000 1.094 60 S CA -0.366 57.781 58.200 -0.088 0.000 1.081 60 S CB 0.991 64.266 63.200 0.124 0.000 1.007 60 S HN 0.493 nan 8.310 nan 0.000 0.475 61 I N 2.562 123.012 120.570 -0.201 0.000 2.418 61 I HA 0.406 4.576 4.170 -0.000 0.000 0.287 61 I C -0.402 175.776 176.117 0.102 0.000 1.008 61 I CA -0.306 60.916 61.300 -0.131 0.000 1.104 61 I CB 1.953 39.762 38.000 -0.319 0.000 1.264 61 I HN 0.435 nan 8.210 nan 0.000 0.438 62 S N 3.861 119.671 115.700 0.183 0.000 2.500 62 S HA 0.760 5.230 4.470 -0.000 0.000 0.301 62 S C -0.649 174.095 174.600 0.240 0.000 1.092 62 S CA -0.642 57.697 58.200 0.231 0.000 1.030 62 S CB 2.089 65.379 63.200 0.150 0.000 1.031 62 S HN 0.651 nan 8.310 nan 0.000 0.483 63 S N 1.476 117.288 115.700 0.187 0.000 2.595 63 S HA 0.545 5.015 4.470 -0.000 0.000 0.270 63 S C -1.657 173.003 174.600 0.100 0.000 1.145 63 S CA -0.724 57.568 58.200 0.153 0.000 0.825 63 S CB 0.542 63.810 63.200 0.113 0.000 1.107 63 S HN 0.608 nan 8.310 nan 0.000 0.461 64 I N 2.865 123.478 120.570 0.071 0.000 2.371 64 I HA 0.422 4.592 4.170 -0.000 0.000 0.290 64 I C 1.599 177.743 176.117 0.044 0.000 1.028 64 I CA 0.855 62.178 61.300 0.038 0.000 1.345 64 I CB 0.902 38.913 38.000 0.018 0.000 1.407 64 I HN 1.095 nan 8.210 nan 0.000 0.501 65 G N 4.580 113.406 108.800 0.044 0.000 2.322 65 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 65 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 65 G C 0.850 175.787 174.900 0.061 0.000 0.992 65 G CA 0.921 46.048 45.100 0.046 0.000 0.624 65 G HN 0.748 nan 8.290 nan 0.000 0.543 66 V N -1.084 118.880 119.914 0.084 0.000 3.621 66 V HA 0.567 4.687 4.120 -0.000 0.000 0.285 66 V C 1.497 177.714 176.094 0.205 0.000 1.346 66 V CA 1.100 63.480 62.300 0.133 0.000 1.104 66 V CB 0.551 32.446 31.823 0.121 0.000 0.913 66 V HN 1.318 nan 8.190 nan 0.000 0.432 67 V N -2.224 117.776 119.914 0.142 0.000 2.838 67 V HA 0.755 4.875 4.120 -0.000 0.000 0.363 67 V C 1.104 177.216 176.094 0.030 0.000 1.324 67 V CA 0.647 63.021 62.300 0.123 0.000 1.220 67 V CB -0.173 31.808 31.823 0.262 0.000 1.328 67 V HN 0.253 nan 8.190 nan 0.000 0.595 68 G N 0.839 109.648 108.800 0.015 0.000 3.159 68 G HA2 0.390 4.350 3.960 -0.000 0.000 0.232 68 G HA3 0.390 4.350 3.960 -0.000 0.000 0.232 68 G C 0.523 175.404 174.900 -0.032 0.000 1.116 68 G CA 0.756 45.858 45.100 0.003 0.000 0.767 68 G HN 0.771 nan 8.290 nan 0.000 0.547 69 T N -4.002 110.507 114.554 -0.076 0.000 2.906 69 T HA 0.648 4.998 4.350 -0.000 0.000 0.295 69 T C 1.275 175.890 174.700 -0.141 0.000 1.061 69 T CA 0.271 62.320 62.100 -0.086 0.000 1.000 69 T CB 1.912 70.737 68.868 -0.070 0.000 1.103 69 T HN 0.136 nan 8.240 nan 0.000 0.486 70 A N 1.060 123.813 122.820 -0.112 0.000 1.933 70 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 70 A C 2.009 179.500 177.584 -0.155 0.000 1.175 70 A CA 1.765 53.726 52.037 -0.127 0.000 0.628 70 A CB -1.028 17.924 19.000 -0.079 0.000 0.814 70 A HN 0.910 nan 8.150 nan 0.000 0.444 71 E N 0.536 120.657 120.200 -0.133 0.000 2.077 71 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 71 E C 1.602 178.076 176.600 -0.209 0.000 0.989 71 E CA 1.407 57.724 56.400 -0.138 0.000 0.800 71 E CB -0.214 29.427 29.700 -0.098 0.000 0.746 71 E HN 0.566 nan 8.360 nan 0.000 0.452 72 D N 0.125 120.374 120.400 -0.251 0.000 2.097 72 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 72 D C 1.503 177.368 176.300 -0.724 0.000 0.984 72 D CA 0.840 54.585 54.000 -0.424 0.000 0.826 72 D CB -0.320 40.315 40.800 -0.275 0.000 0.973 72 D HN 0.095 nan 8.370 nan 0.000 0.460 73 N N 0.807 119.170 118.700 -0.562 0.000 2.309 73 N HA -0.125 4.615 4.740 -0.000 0.000 0.182 73 N C 1.730 177.015 175.510 -0.375 0.000 1.018 73 N CA 0.352 52.968 53.050 -0.722 0.000 0.876 73 N CB -0.230 37.664 38.487 -0.988 0.000 0.972 73 N HN 0.272 nan 8.380 nan 0.000 0.434 74 R N 0.686 121.035 120.500 -0.253 0.000 2.081 74 R HA 0.006 4.346 4.340 -0.000 0.000 0.235 74 R C 1.796 178.035 176.300 -0.101 0.000 1.131 74 R CA 1.492 57.517 56.100 -0.126 0.000 0.960 74 R CB -0.056 30.173 30.300 -0.118 0.000 0.856 74 R HN 0.060 nan 8.270 nan 0.000 0.436 75 S N 0.098 115.694 115.700 -0.174 0.000 2.355 75 S HA -0.109 4.361 4.470 -0.000 0.000 0.222 75 S C 1.665 176.306 174.600 0.068 0.000 1.031 75 S CA 1.042 59.175 58.200 -0.112 0.000 0.993 75 S CB -0.390 62.741 63.200 -0.115 0.000 0.859 75 S HN 0.487 nan 8.310 nan 0.000 0.453 76 H N 1.114 120.275 119.070 0.153 0.000 2.319 76 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 76 H C 2.630 178.273 175.328 0.525 0.000 1.092 76 H CA 1.352 57.613 56.048 0.355 0.000 1.302 76 H CB -1.033 28.994 29.762 0.441 0.000 1.373 76 H HN 0.349 nan 8.280 nan 0.000 0.497 77 S N 0.245 116.318 115.700 0.622 0.000 2.359 77 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 77 S C 2.428 177.333 174.600 0.509 0.000 1.035 77 S CA 1.349 59.949 58.200 0.665 0.000 1.018 77 S CB -0.380 63.114 63.200 0.490 0.000 0.876 77 S HN 0.520 nan 8.310 nan 0.000 0.448 78 A N 1.606 124.540 122.820 0.189 0.000 1.883 78 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 78 A C 2.036 179.663 177.584 0.071 0.000 1.186 78 A CA 1.833 53.886 52.037 0.026 0.000 0.624 78 A CB -1.192 17.686 19.000 -0.202 0.000 0.822 78 A HN 0.754 nan 8.150 nan 0.000 0.444 79 H N -2.077 117.089 119.070 0.161 0.000 2.389 79 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 79 H C 1.911 177.272 175.328 0.055 0.000 1.081 79 H CA 1.476 57.550 56.048 0.043 0.000 1.345 79 H CB -0.441 29.252 29.762 -0.114 0.000 1.393 79 H HN 0.555 nan 8.280 nan 0.000 0.520 80 F N -0.149 120.009 119.950 0.346 0.000 2.259 80 F HA -0.089 4.438 4.527 0.000 0.000 0.298 80 F C 2.305 178.229 175.800 0.206 0.000 1.088 80 F CA 0.568 58.709 58.000 0.235 0.000 1.358 80 F CB -0.639 38.449 39.000 0.148 0.000 1.040 80 F HN -0.009 nan 8.300 nan 0.000 0.505 81 F N 0.420 120.558 119.950 0.313 0.000 2.146 81 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 81 F C 2.499 178.401 175.800 0.169 0.000 1.096 81 F CA 1.586 59.708 58.000 0.202 0.000 1.275 81 F CB -0.534 38.547 39.000 0.135 0.000 1.008 81 F HN -0.086 nan 8.300 nan 0.000 0.480 82 E N 0.133 120.538 120.200 0.341 0.000 2.077 82 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 82 E C 2.051 178.775 176.600 0.207 0.000 0.989 82 E CA 1.567 58.105 56.400 0.228 0.000 0.800 82 E CB -0.742 29.077 29.700 0.198 0.000 0.746 82 E HN 0.379 nan 8.360 nan 0.000 0.452 83 F N 0.331 120.345 119.950 0.106 0.000 2.113 83 F HA -0.054 4.473 4.527 -0.000 0.000 0.297 83 F C 1.880 177.719 175.800 0.065 0.000 1.103 83 F CA 1.437 59.482 58.000 0.074 0.000 1.248 83 F CB -0.170 38.871 39.000 0.069 0.000 0.999 83 F HN 0.041 nan 8.300 nan 0.000 0.475 84 L N -0.070 121.270 121.223 0.195 0.000 2.056 84 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 84 L C 2.640 179.475 176.870 -0.060 0.000 1.078 84 L CA 1.740 56.598 54.840 0.030 0.000 0.749 84 L CB -1.297 40.789 42.059 0.045 0.000 0.901 84 L HN 0.316 nan 8.230 nan 0.000 0.433 85 T N -2.280 112.274 114.554 0.001 0.000 2.759 85 T HA -0.279 4.071 4.350 -0.000 0.000 0.269 85 T C 1.862 176.540 174.700 -0.038 0.000 1.042 85 T CA 1.424 63.530 62.100 0.010 0.000 1.140 85 T CB -0.226 68.692 68.868 0.082 0.000 0.864 85 T HN 0.239 nan 8.240 nan 0.000 0.455 86 K N 0.748 121.103 120.400 -0.075 0.000 2.031 86 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 86 K C 2.499 178.997 176.600 -0.171 0.000 1.049 86 K CA 1.162 57.384 56.287 -0.108 0.000 0.939 86 K CB -0.077 32.355 32.500 -0.114 0.000 0.717 86 K HN 0.284 nan 8.250 nan 0.000 0.438 87 E N 0.781 120.798 120.200 -0.304 0.000 2.051 87 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 87 E C 1.973 178.477 176.600 -0.159 0.000 0.991 87 E CA 1.118 57.333 56.400 -0.308 0.000 0.799 87 E CB -0.003 29.385 29.700 -0.520 0.000 0.748 87 E HN 0.377 nan 8.360 nan 0.000 0.449 88 L N -0.275 120.875 121.223 -0.121 0.000 2.592 88 L HA 0.234 4.574 4.340 -0.000 0.000 0.227 88 L C 0.810 177.651 176.870 -0.048 0.000 1.127 88 L CA 0.209 55.009 54.840 -0.068 0.000 0.884 88 L CB -0.038 41.991 42.059 -0.051 0.000 1.065 88 L HN -0.026 nan 8.230 nan 0.000 0.457 89 A N 0.969 123.758 122.820 -0.051 0.000 2.739 89 A HA -0.189 4.131 4.320 -0.000 0.000 0.296 89 A C -0.127 177.448 177.584 -0.015 0.000 1.488 89 A CA 0.674 52.693 52.037 -0.030 0.000 0.746 89 A CB -2.204 16.780 19.000 -0.027 0.000 1.047 89 A HN 0.348 nan 8.150 nan 0.000 0.477 90 L N -0.668 120.549 121.223 -0.009 0.000 2.341 90 L HA 0.739 5.079 4.340 -0.000 0.000 0.267 90 L C 1.135 178.024 176.870 0.031 0.000 1.009 90 L CA -0.496 54.348 54.840 0.007 0.000 0.819 90 L CB 2.063 44.121 42.059 -0.001 0.000 1.323 90 L HN 0.563 nan 8.230 nan 0.000 0.425 91 G N -0.115 108.710 108.800 0.042 0.000 2.539 91 G HA2 0.186 4.146 3.960 -0.000 0.000 0.258 91 G HA3 0.186 4.146 3.960 -0.000 0.000 0.258 91 G C 0.584 175.553 174.900 0.114 0.000 1.202 91 G CA -0.317 44.822 45.100 0.065 0.000 0.851 91 G HN 0.845 nan 8.290 nan 0.000 0.556 92 Q N -0.245 119.648 119.800 0.155 0.000 2.364 92 Q HA -0.124 4.216 4.340 -0.000 0.000 0.209 92 Q C 1.150 177.307 176.000 0.262 0.000 0.977 92 Q CA 1.652 57.626 55.803 0.286 0.000 0.885 92 Q CB -0.061 28.798 28.738 0.202 0.000 0.941 92 Q HN 0.659 nan 8.270 nan 0.000 0.464 93 D N 0.194 120.679 120.400 0.140 0.000 2.363 93 D HA -0.108 4.532 4.640 -0.000 0.000 0.220 93 D C 0.960 177.323 176.300 0.105 0.000 0.994 93 D CA 0.225 54.290 54.000 0.108 0.000 0.890 93 D CB 0.023 40.860 40.800 0.061 0.000 0.906 93 D HN 0.154 nan 8.370 nan 0.000 0.530 94 R N 0.287 120.848 120.500 0.103 0.000 2.507 94 R HA 0.424 4.764 4.340 -0.000 0.000 0.298 94 R C 0.019 176.344 176.300 0.042 0.000 0.999 94 R CA -0.295 55.842 56.100 0.061 0.000 1.082 94 R CB 0.614 30.935 30.300 0.036 0.000 1.246 94 R HN 0.285 nan 8.270 nan 0.000 0.553 95 I N 0.908 121.526 120.570 0.079 0.000 2.582 95 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 95 I C -0.704 175.446 176.117 0.054 0.000 1.066 95 I CA -0.763 60.511 61.300 -0.042 0.000 1.053 95 I CB 2.461 40.275 38.000 -0.311 0.000 1.241 95 I HN -0.250 nan 8.210 nan 0.000 0.421 96 L N 6.274 127.483 121.223 -0.023 0.000 2.409 96 L HA 0.645 4.985 4.340 -0.000 0.000 0.262 96 L C -1.043 175.784 176.870 -0.071 0.000 0.992 96 L CA -0.637 54.241 54.840 0.062 0.000 0.817 96 L CB 2.767 44.859 42.059 0.055 0.000 1.350 96 L HN 0.437 nan 8.230 nan 0.000 0.411 97 I N 1.576 122.116 120.570 -0.049 0.000 2.689 97 I HA 0.530 4.700 4.170 -0.000 0.000 0.299 97 I C -0.607 175.330 176.117 -0.300 0.000 1.059 97 I CA -0.714 60.430 61.300 -0.260 0.000 1.055 97 I CB 2.439 40.220 38.000 -0.366 0.000 1.243 97 I HN 0.497 nan 8.210 nan 0.000 0.425 98 R N 3.841 124.070 120.500 -0.453 0.000 2.599 98 R HA 0.616 4.956 4.340 -0.000 0.000 0.295 98 R C -1.682 174.116 176.300 -0.837 0.000 0.963 98 R CA -0.634 55.157 56.100 -0.515 0.000 0.883 98 R CB 2.165 32.236 30.300 -0.381 0.000 1.171 98 R HN 0.338 nan 8.270 nan 0.000 0.450 99 F N 2.784 122.369 119.950 -0.609 0.000 2.458 99 F HA 0.476 5.003 4.527 0.000 0.000 0.336 99 F C -0.484 174.905 175.800 -0.686 0.000 1.114 99 F CA -0.547 57.184 58.000 -0.448 0.000 0.987 99 F CB 1.129 40.026 39.000 -0.172 0.000 1.130 99 F HN 0.313 nan 8.300 nan 0.000 0.458 100 F N 3.611 123.657 119.950 0.161 0.000 2.577 100 F HA 0.454 4.981 4.527 -0.000 0.000 0.344 100 F C -2.539 173.296 175.800 0.057 0.000 1.145 100 F CA -2.870 55.175 58.000 0.074 0.000 0.996 100 F CB 1.199 40.198 39.000 -0.002 0.000 1.248 100 F HN 0.197 nan 8.300 nan 0.000 0.447 101 P HA 0.310 nan 4.420 nan 0.000 0.271 101 P C -0.657 176.679 177.300 0.059 0.000 1.218 101 P CA -0.024 63.147 63.100 0.118 0.000 0.780 101 P CB 0.978 32.730 31.700 0.087 0.000 0.901 102 L N 1.466 122.690 121.223 0.002 0.000 2.333 102 L HA 0.510 4.850 4.340 -0.000 0.000 0.263 102 L C 0.475 177.252 176.870 -0.154 0.000 1.014 102 L CA -0.809 53.961 54.840 -0.116 0.000 0.820 102 L CB 2.047 44.035 42.059 -0.118 0.000 1.352 102 L HN 0.283 nan 8.230 nan 0.000 0.421 103 E N -0.564 119.430 120.200 -0.344 0.000 2.263 103 E HA 0.213 4.563 4.350 -0.000 0.000 0.264 103 E C 0.243 176.585 176.600 -0.430 0.000 0.923 103 E CA -0.254 55.939 56.400 -0.344 0.000 0.802 103 E CB 2.113 31.590 29.700 -0.371 0.000 1.228 103 E HN 0.689 nan 8.360 nan 0.000 0.417 104 S N 1.675 117.250 115.700 -0.210 0.000 2.400 104 S HA -0.143 4.327 4.470 -0.000 0.000 0.232 104 S C 1.554 176.075 174.600 -0.132 0.000 1.025 104 S CA 0.902 59.022 58.200 -0.133 0.000 0.993 104 S CB -0.411 62.758 63.200 -0.053 0.000 0.808 104 S HN 0.805 nan 8.310 nan 0.000 0.478 105 W N 1.149 122.405 121.300 -0.073 0.000 2.825 105 W HA 0.206 4.865 4.660 -0.000 0.000 0.243 105 W C 1.118 177.619 176.519 -0.030 0.000 1.293 105 W CA 0.287 57.589 57.345 -0.073 0.000 1.403 105 W CB -0.693 28.724 29.460 -0.072 0.000 1.134 105 W HN 0.419 nan 8.180 nan 0.000 0.666 106 Q N 0.755 120.210 119.800 -0.574 0.000 2.356 106 Q HA 0.213 4.553 4.340 -0.000 0.000 0.205 106 Q C 0.365 176.221 176.000 -0.240 0.000 0.901 106 Q CA 0.301 55.791 55.803 -0.522 0.000 0.938 106 Q CB 0.549 28.803 28.738 -0.807 0.000 1.081 106 Q HN 0.253 nan 8.270 nan 0.000 0.517 107 I N 1.014 121.498 120.570 -0.143 0.000 2.330 107 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 107 I C 0.222 176.356 176.117 0.029 0.000 1.001 107 I CA -0.749 60.529 61.300 -0.038 0.000 1.193 107 I CB 1.623 39.641 38.000 0.029 0.000 1.345 107 I HN -0.095 nan 8.210 nan 0.000 0.461 108 G N 5.871 114.696 108.800 0.042 0.000 2.320 108 G HA2 0.448 4.408 3.960 -0.000 0.000 0.300 108 G HA3 0.448 4.408 3.960 -0.000 0.000 0.300 108 G C -0.715 174.230 174.900 0.075 0.000 1.126 108 G CA -0.354 44.785 45.100 0.065 0.000 0.896 108 G HN 0.581 nan 8.290 nan 0.000 0.436 109 K N 2.583 123.028 120.400 0.075 0.000 2.468 109 K HA 0.345 4.664 4.320 -0.000 0.000 0.252 109 K C 0.966 177.602 176.600 0.060 0.000 0.932 109 K CA -1.021 55.305 56.287 0.065 0.000 0.794 109 K CB 1.369 33.906 32.500 0.061 0.000 1.241 109 K HN 0.858 nan 8.250 nan 0.000 0.428 110 I N 1.383 121.981 120.570 0.046 0.000 3.859 110 I HA -0.311 3.858 4.170 -0.000 0.000 0.126 110 I C 0.529 176.672 176.117 0.043 0.000 1.065 110 I CA 1.092 62.416 61.300 0.039 0.000 2.735 110 I CB -2.051 35.970 38.000 0.034 0.000 1.465 110 I HN 1.014 nan 8.210 nan 0.000 0.341 111 G N 0.467 109.294 108.800 0.045 0.000 2.184 111 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 111 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 111 G C 0.229 175.164 174.900 0.058 0.000 0.975 111 G CA 0.959 46.085 45.100 0.043 0.000 0.642 111 G HN 1.224 nan 8.290 nan 0.000 0.536 112 T N -1.950 112.655 114.554 0.084 0.000 2.565 112 T HA 0.770 5.120 4.350 -0.000 0.000 0.266 112 T C -0.362 174.437 174.700 0.165 0.000 0.905 112 T CA 0.832 63.011 62.100 0.132 0.000 1.122 112 T CB 1.409 70.367 68.868 0.150 0.000 1.437 112 T HN 1.493 nan 8.240 nan 0.000 0.506 113 V N -0.048 120.017 119.914 0.251 0.000 3.001 113 V HA 0.535 4.655 4.120 -0.000 0.000 0.314 113 V C 1.361 177.529 176.094 0.123 0.000 1.099 113 V CA -0.919 61.485 62.300 0.173 0.000 0.989 113 V CB 1.608 33.539 31.823 0.179 0.000 1.040 113 V HN 0.974 nan 8.190 nan 0.000 0.434 114 M N 0.564 120.191 119.600 0.045 0.000 2.346 114 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 114 M C 1.968 178.232 176.300 -0.059 0.000 1.064 114 M CA 2.035 57.342 55.300 0.011 0.000 1.083 114 M CB -0.457 32.144 32.600 0.002 0.000 1.399 114 M HN 0.997 nan 8.290 nan 0.000 0.435 115 T N 0.350 114.793 114.554 -0.186 0.000 2.778 115 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 115 T C 0.854 175.271 174.700 -0.472 0.000 1.050 115 T CA 1.227 63.084 62.100 -0.405 0.000 1.137 115 T CB -0.283 68.159 68.868 -0.710 0.000 0.860 115 T HN 0.307 nan 8.240 nan 0.000 0.468 116 F N 0.368 120.352 119.950 0.058 0.000 2.639 116 F HA 0.483 5.010 4.527 0.000 0.000 0.300 116 F C 0.542 176.362 175.800 0.034 0.000 1.109 116 F CA -0.540 57.486 58.000 0.043 0.000 1.335 116 F CB -0.310 38.714 39.000 0.040 0.000 1.014 116 F HN 0.039 nan 8.300 nan 0.000 0.537 117 L N 0.000 121.301 121.223 0.131 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.896 54.840 0.093 0.000 0.813 117 L CB 0.000 42.104 42.059 0.075 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502