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_A 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 0.000 177.126 177.300 -0.290 0.000 1.155 1 P CA 0.000 63.032 63.100 -0.113 0.000 0.800 1 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 2 F N 0.711 120.640 119.950 -0.036 0.000 2.449 2 F HA 0.595 5.123 4.527 0.001 0.000 0.342 2 F C -0.359 175.401 175.800 -0.067 0.000 1.127 2 F CA -0.546 57.426 58.000 -0.046 0.000 0.975 2 F CB 1.541 40.514 39.000 -0.045 0.000 1.146 2 F HN -0.018 nan 8.300 nan 0.000 0.444 3 L N 3.408 124.666 121.223 0.059 0.000 2.356 3 L HA 0.495 4.836 4.340 0.001 0.000 0.277 3 L C -0.728 176.136 176.870 -0.010 0.000 0.996 3 L CA -0.359 54.460 54.840 -0.034 0.000 0.822 3 L CB 1.945 43.945 42.059 -0.099 0.000 1.256 3 L HN 0.528 nan 8.230 nan 0.000 0.413 4 E N 3.165 123.348 120.200 -0.029 0.000 2.191 4 E HA 0.579 4.930 4.350 0.001 0.000 0.263 4 E C -1.455 175.119 176.600 -0.045 0.000 0.881 4 E CA -0.668 55.720 56.400 -0.020 0.000 0.757 4 E CB 2.443 32.137 29.700 -0.011 0.000 1.147 4 E HN 0.254 nan 8.360 nan 0.000 0.414 5 L N 3.504 124.707 121.223 -0.033 0.000 2.343 5 L HA 0.447 4.787 4.340 0.001 0.000 0.278 5 L C -1.380 175.475 176.870 -0.026 0.000 0.996 5 L CA -0.402 54.415 54.840 -0.038 0.000 0.831 5 L CB 1.216 43.261 42.059 -0.024 0.000 1.232 5 L HN 0.386 nan 8.230 nan 0.000 0.413 6 D N 2.711 123.093 120.400 -0.030 0.000 2.192 6 D HA 0.576 5.217 4.640 0.001 0.000 0.246 6 D C -0.635 175.652 176.300 -0.022 0.000 1.042 6 D CA 0.055 54.042 54.000 -0.022 0.000 0.847 6 D CB 2.135 42.923 40.800 -0.020 0.000 1.186 6 D HN 0.515 nan 8.370 nan 0.000 0.461 7 T N 0.345 114.889 114.554 -0.016 0.000 2.894 7 T HA 0.208 4.559 4.350 0.001 0.000 0.309 7 T C 0.104 174.797 174.700 -0.011 0.000 1.208 7 T CA -0.767 61.324 62.100 -0.015 0.000 1.016 7 T CB 0.806 69.665 68.868 -0.016 0.000 1.192 7 T HN 0.318 nan 8.240 nan 0.000 0.491 8 N N 3.426 122.120 118.700 -0.009 0.000 2.322 8 N HA 0.147 4.887 4.740 0.001 0.000 0.194 8 N C 0.185 175.691 175.510 -0.006 0.000 1.126 8 N CA -0.162 52.884 53.050 -0.006 0.000 0.845 8 N CB -0.294 38.191 38.487 -0.005 0.000 0.976 8 N HN 0.496 nan 8.380 nan 0.000 0.475 9 L N 1.787 123.005 121.223 -0.008 0.000 2.367 9 L HA 0.307 4.648 4.340 0.001 0.000 0.275 9 L C -1.872 174.994 176.870 -0.006 0.000 1.129 9 L CA -1.772 53.064 54.840 -0.008 0.000 0.839 9 L CB 0.698 42.751 42.059 -0.010 0.000 1.133 9 L HN -0.047 nan 8.230 nan 0.000 0.453 10 P HA -0.016 nan 4.420 nan 0.000 0.270 10 P C 0.147 177.445 177.300 -0.004 0.000 1.223 10 P CA -0.198 62.899 63.100 -0.004 0.000 0.785 10 P CB 0.785 32.483 31.700 -0.004 0.000 0.923 11 A N 2.864 125.682 122.820 -0.003 0.000 1.986 11 A HA -0.234 4.087 4.320 0.001 0.000 0.220 11 A C 1.579 179.161 177.584 -0.002 0.000 1.171 11 A CA 2.104 54.140 52.037 -0.002 0.000 0.640 11 A CB -1.404 17.596 19.000 -0.001 0.000 0.811 11 A HN 0.734 nan 8.150 nan 0.000 0.451 12 N N -1.086 117.612 118.700 -0.003 0.000 2.434 12 N HA -0.005 4.736 4.740 0.001 0.000 0.196 12 N C 0.954 176.462 175.510 -0.005 0.000 1.183 12 N CA 0.438 53.486 53.050 -0.003 0.000 0.849 12 N CB -0.285 38.200 38.487 -0.003 0.000 0.992 12 N HN 0.545 nan 8.380 nan 0.000 0.460 13 R N -0.633 119.864 120.500 -0.006 0.000 2.476 13 R HA 0.292 4.633 4.340 0.001 0.000 0.276 13 R C -0.577 175.717 176.300 -0.011 0.000 0.941 13 R CA -0.122 55.973 56.100 -0.008 0.000 1.088 13 R CB 1.049 31.344 30.300 -0.008 0.000 1.216 13 R HN 0.011 nan 8.270 nan 0.000 0.533 14 V N 3.726 123.635 119.914 -0.008 0.000 2.406 14 V HA 0.222 4.343 4.120 0.001 0.000 0.272 14 V C -2.088 174.002 176.094 -0.007 0.000 1.043 14 V CA -1.914 60.381 62.300 -0.008 0.000 0.915 14 V CB 1.131 32.952 31.823 -0.002 0.000 0.988 14 V HN 0.044 nan 8.190 nan 0.000 0.466 15 P HA 0.093 nan 4.420 nan 0.000 0.263 15 P C -0.107 177.194 177.300 0.001 0.000 1.175 15 P CA 0.160 63.253 63.100 -0.012 0.000 0.761 15 P CB 0.363 32.047 31.700 -0.027 0.000 0.794 16 A N 3.262 126.083 122.820 0.003 0.000 2.511 16 A HA 0.439 4.760 4.320 0.001 0.000 0.242 16 A C 1.524 179.118 177.584 0.017 0.000 1.069 16 A CA 0.540 52.583 52.037 0.009 0.000 0.763 16 A CB -1.016 17.988 19.000 0.006 0.000 1.001 16 A HN 0.933 nan 8.150 nan 0.000 0.498 17 G N 1.071 109.885 108.800 0.023 0.000 2.143 17 G HA2 -0.216 3.745 3.960 0.001 0.000 0.249 17 G HA3 -0.216 3.745 3.960 0.001 0.000 0.249 17 G C 0.710 175.644 174.900 0.058 0.000 0.981 17 G CA 0.665 45.785 45.100 0.034 0.000 0.665 17 G HN 1.544 nan 8.290 nan 0.000 0.528 18 L N 1.372 122.630 121.223 0.060 0.000 2.012 18 L HA -0.031 4.310 4.340 0.001 0.000 0.210 18 L C 2.905 179.849 176.870 0.122 0.000 1.073 18 L CA 3.093 57.994 54.840 0.101 0.000 0.748 18 L CB -0.307 41.796 42.059 0.074 0.000 0.891 18 L HN 0.526 nan 8.230 nan 0.000 0.431 19 E N -0.063 120.181 120.200 0.073 0.000 2.160 19 E HA -0.335 4.016 4.350 0.001 0.000 0.195 19 E C 2.090 178.717 176.600 0.044 0.000 0.991 19 E CA 1.868 58.301 56.400 0.054 0.000 0.810 19 E CB -0.432 29.285 29.700 0.029 0.000 0.742 19 E HN 0.572 nan 8.360 nan 0.000 0.466 20 K N 0.700 121.128 120.400 0.046 0.000 2.076 20 K HA 0.030 4.351 4.320 0.001 0.000 0.204 20 K C 2.492 179.117 176.600 0.041 0.000 1.051 20 K CA 0.935 57.241 56.287 0.031 0.000 0.949 20 K CB 0.089 32.605 32.500 0.027 0.000 0.726 20 K HN -0.003 nan 8.250 nan 0.000 0.443 21 R N 0.054 120.613 120.500 0.097 0.000 2.115 21 R HA -0.097 4.244 4.340 0.001 0.000 0.230 21 R C 2.062 178.391 176.300 0.048 0.000 1.111 21 R CA 0.887 57.075 56.100 0.147 0.000 0.976 21 R CB -0.315 30.164 30.300 0.299 0.000 0.870 21 R HN 0.139 nan 8.270 nan 0.000 0.445 22 L N 0.502 121.761 121.223 0.060 0.000 2.201 22 L HA -0.150 4.191 4.340 0.001 0.000 0.212 22 L C 1.995 178.782 176.870 -0.139 0.000 1.105 22 L CA 1.427 56.186 54.840 -0.135 0.000 0.775 22 L CB -0.489 41.601 42.059 0.052 0.000 0.913 22 L HN 0.187 nan 8.230 nan 0.000 0.440 23 C N -1.117 118.143 119.300 -0.068 0.000 2.453 23 C HA -0.091 4.370 4.460 0.001 0.000 0.277 23 C C 2.955 177.892 174.990 -0.090 0.000 1.262 23 C CA 0.708 59.686 59.018 -0.066 0.000 1.718 23 C CB -1.314 26.399 27.740 -0.046 0.000 2.031 23 C HN 0.688 nan 8.230 nan 0.000 0.480 24 A N 0.286 123.051 122.820 -0.092 0.000 1.898 24 A HA 0.090 4.411 4.320 0.001 0.000 0.216 24 A C 2.338 179.825 177.584 -0.162 0.000 1.181 24 A CA 2.008 53.987 52.037 -0.096 0.000 0.620 24 A CB -0.875 18.092 19.000 -0.055 0.000 0.819 24 A HN 0.567 nan 8.150 nan 0.000 0.442 25 A N -0.045 122.605 122.820 -0.283 0.000 1.877 25 A HA 0.162 4.482 4.320 0.001 0.000 0.216 25 A C 2.513 179.888 177.584 -0.349 0.000 1.186 25 A CA 2.093 53.871 52.037 -0.433 0.000 0.620 25 A CB -1.056 17.354 19.000 -0.983 0.000 0.822 25 A HN 1.062 nan 8.150 nan 0.000 0.443 26 A N -0.122 122.582 122.820 -0.193 0.000 1.933 26 A HA 0.135 4.456 4.320 0.001 0.000 0.218 26 A C 2.498 180.045 177.584 -0.061 0.000 1.175 26 A CA 2.148 54.189 52.037 0.007 0.000 0.628 26 A CB -1.011 18.049 19.000 0.100 0.000 0.814 26 A HN 1.072 nan 8.150 nan 0.000 0.444 27 A N -0.810 121.956 122.820 -0.090 0.000 1.877 27 A HA -0.133 4.187 4.320 0.001 0.000 0.216 27 A C 2.504 180.029 177.584 -0.098 0.000 1.186 27 A CA 2.256 54.244 52.037 -0.081 0.000 0.620 27 A CB -0.990 17.965 19.000 -0.075 0.000 0.822 27 A HN 0.584 nan 8.150 nan 0.000 0.443 28 S N -0.756 114.861 115.700 -0.138 0.000 2.383 28 S HA -0.077 4.393 4.470 0.001 0.000 0.227 28 S C 1.854 176.338 174.600 -0.193 0.000 1.026 28 S CA 1.399 59.505 58.200 -0.156 0.000 0.981 28 S CB -0.475 62.618 63.200 -0.178 0.000 0.818 28 S HN 0.476 nan 8.310 nan 0.000 0.472 29 I N 0.685 121.107 120.570 -0.246 0.000 2.339 29 I HA -0.019 4.152 4.170 0.001 0.000 0.245 29 I C 1.821 177.886 176.117 -0.086 0.000 1.096 29 I CA 0.911 62.063 61.300 -0.246 0.000 1.408 29 I CB -0.170 37.538 38.000 -0.486 0.000 1.092 29 I HN 0.240 nan 8.210 nan 0.000 0.423 30 L N 0.278 121.446 121.223 -0.091 0.000 2.509 30 L HA 0.225 4.566 4.340 0.001 0.000 0.222 30 L C 1.551 178.407 176.870 -0.023 0.000 1.123 30 L CA 0.612 55.396 54.840 -0.092 0.000 0.856 30 L CB -0.411 41.601 42.059 -0.079 0.000 0.985 30 L HN 0.504 nan 8.230 nan 0.000 0.456 31 G N 0.507 109.287 108.800 -0.033 0.000 2.143 31 G HA2 -0.244 3.717 3.960 0.001 0.000 0.248 31 G HA3 -0.244 3.717 3.960 0.001 0.000 0.248 31 G C 0.180 175.067 174.900 -0.023 0.000 0.991 31 G CA -0.006 45.081 45.100 -0.022 0.000 0.689 31 G HN 0.320 nan 8.290 nan 0.000 0.522 32 K N 0.350 120.731 120.400 -0.031 0.000 2.156 32 K HA 0.501 4.822 4.320 0.001 0.000 0.250 32 K C -2.669 173.905 176.600 -0.043 0.000 0.955 32 K CA -2.051 54.216 56.287 -0.033 0.000 0.855 32 K CB 1.841 34.320 32.500 -0.036 0.000 1.101 32 K HN -0.050 nan 8.250 nan 0.000 0.434 33 P HA -0.041 nan 4.420 nan 0.000 0.266 33 P C 0.179 177.447 177.300 -0.053 0.000 1.195 33 P CA 0.214 63.288 63.100 -0.043 0.000 0.768 33 P CB 0.575 32.253 31.700 -0.037 0.000 0.838 34 A N 3.732 126.521 122.820 -0.052 0.000 1.978 34 A HA -0.207 4.114 4.320 0.001 0.000 0.220 34 A C 1.517 179.065 177.584 -0.059 0.000 1.170 34 A CA 1.954 53.957 52.037 -0.057 0.000 0.636 34 A CB -1.128 17.843 19.000 -0.049 0.000 0.810 34 A HN 0.654 nan 8.150 nan 0.000 0.448 35 D N -1.199 119.170 120.400 -0.052 0.000 2.352 35 D HA -0.063 4.578 4.640 0.001 0.000 0.232 35 D C 1.155 177.413 176.300 -0.070 0.000 1.055 35 D CA 0.281 54.249 54.000 -0.053 0.000 0.891 35 D CB -0.293 40.484 40.800 -0.039 0.000 0.897 35 D HN 0.482 nan 8.370 nan 0.000 0.529 36 R N -0.039 120.409 120.500 -0.086 0.000 2.535 36 R HA 0.237 4.578 4.340 0.001 0.000 0.323 36 R C -0.338 175.860 176.300 -0.170 0.000 0.979 36 R CA -0.216 55.814 56.100 -0.116 0.000 1.120 36 R CB 1.662 31.907 30.300 -0.091 0.000 1.306 36 R HN 0.037 nan 8.270 nan 0.000 0.540 37 V N 2.582 122.408 119.914 -0.147 0.000 2.427 37 V HA 0.270 4.391 4.120 0.001 0.000 0.286 37 V C -0.244 175.739 176.094 -0.185 0.000 1.034 37 V CA -0.782 61.419 62.300 -0.165 0.000 0.893 37 V CB 1.694 33.456 31.823 -0.102 0.000 0.982 37 V HN 0.175 nan 8.190 nan 0.000 0.452 38 N N 3.469 122.017 118.700 -0.253 0.000 2.372 38 N HA 0.631 5.372 4.740 0.001 0.000 0.285 38 N C -1.156 174.297 175.510 -0.095 0.000 1.008 38 N CA -0.315 52.613 53.050 -0.203 0.000 0.880 38 N CB 2.538 40.811 38.487 -0.356 0.000 1.239 38 N HN 0.354 nan 8.380 nan 0.000 0.484 39 V N 1.242 121.130 119.914 -0.043 0.000 2.656 39 V HA 0.542 4.663 4.120 0.001 0.000 0.307 39 V C -0.220 175.878 176.094 0.006 0.000 1.051 39 V CA -0.465 61.828 62.300 -0.013 0.000 0.893 39 V CB 2.175 33.992 31.823 -0.010 0.000 0.999 39 V HN 0.627 nan 8.190 nan 0.000 0.426 40 T N 3.574 118.136 114.554 0.013 0.000 2.881 40 T HA 0.597 4.948 4.350 0.001 0.000 0.291 40 T C -0.725 173.978 174.700 0.006 0.000 0.990 40 T CA -0.399 61.709 62.100 0.014 0.000 0.976 40 T CB 1.630 70.510 68.868 0.021 0.000 0.970 40 T HN 0.351 nan 8.240 nan 0.000 0.438 41 V N 4.580 124.498 119.914 0.007 0.000 2.448 41 V HA 0.550 4.671 4.120 0.001 0.000 0.295 41 V C -0.104 175.991 176.094 0.001 0.000 1.025 41 V CA -0.960 61.343 62.300 0.005 0.000 0.859 41 V CB 1.684 33.514 31.823 0.013 0.000 0.988 41 V HN 0.736 nan 8.190 nan 0.000 0.431 42 R N 5.531 126.029 120.500 -0.003 0.000 2.352 42 R HA 0.418 4.759 4.340 0.001 0.000 0.304 42 R C -2.838 173.459 176.300 -0.006 0.000 1.104 42 R CA -1.447 54.651 56.100 -0.005 0.000 0.991 42 R CB 2.102 32.397 30.300 -0.008 0.000 1.140 42 R HN 0.460 nan 8.270 nan 0.000 0.540 43 P HA 0.192 nan 4.420 nan 0.000 0.287 43 P C 0.464 177.761 177.300 -0.005 0.000 1.296 43 P CA -0.140 62.957 63.100 -0.005 0.000 0.811 43 P CB 0.961 32.660 31.700 -0.003 0.000 1.211 44 G N -0.985 107.812 108.800 -0.005 0.000 2.179 44 G HA2 -0.218 3.743 3.960 0.001 0.000 0.257 44 G HA3 -0.218 3.743 3.960 0.001 0.000 0.257 44 G C -0.041 174.856 174.900 -0.004 0.000 1.010 44 G CA 0.152 45.250 45.100 -0.004 0.000 0.736 44 G HN 0.408 nan 8.290 nan 0.000 0.513 45 L N -0.428 120.792 121.223 -0.005 0.000 2.454 45 L HA 0.705 5.046 4.340 0.001 0.000 0.256 45 L C 1.012 177.879 176.870 -0.004 0.000 1.136 45 L CA -0.457 54.380 54.840 -0.005 0.000 0.804 45 L CB 1.145 43.200 42.059 -0.007 0.000 1.181 45 L HN 0.262 nan 8.230 nan 0.000 0.469 46 A N 2.395 125.212 122.820 -0.004 0.000 2.253 46 A HA 0.755 5.076 4.320 0.001 0.000 0.316 46 A C -0.440 177.143 177.584 -0.002 0.000 1.327 46 A CA -0.373 51.663 52.037 -0.002 0.000 0.917 46 A CB 0.289 19.288 19.000 -0.002 0.000 1.162 46 A HN 0.679 nan 8.150 nan 0.000 0.535 47 M N 1.738 121.337 119.600 -0.001 0.000 2.550 47 M HA 0.680 5.161 4.480 0.001 0.000 0.292 47 M C -0.396 175.905 176.300 0.002 0.000 1.221 47 M CA -0.402 54.898 55.300 -0.000 0.000 0.873 47 M CB 2.688 35.286 32.600 -0.002 0.000 1.727 47 M HN 0.690 nan 8.290 nan 0.000 0.459 48 A N 2.363 125.185 122.820 0.004 0.000 2.356 48 A HA 0.916 5.237 4.320 0.001 0.000 0.310 48 A C -1.822 175.768 177.584 0.009 0.000 1.075 48 A CA -0.600 51.441 52.037 0.007 0.000 0.746 48 A CB 1.359 20.363 19.000 0.007 0.000 1.221 48 A HN 0.883 nan 8.150 nan 0.000 0.443 49 L N 1.942 123.173 121.223 0.012 0.000 2.381 49 L HA 0.539 4.880 4.340 0.001 0.000 0.274 49 L C 0.321 177.203 176.870 0.021 0.000 0.988 49 L CA 0.060 54.911 54.840 0.017 0.000 0.824 49 L CB 1.854 43.924 42.059 0.018 0.000 1.263 49 L HN 0.956 nan 8.230 nan 0.000 0.410 50 S N 3.560 119.274 115.700 0.023 0.000 3.641 50 S HA -0.189 4.282 4.470 0.001 0.000 0.346 50 S C 1.100 175.711 174.600 0.017 0.000 1.074 50 S CA 1.209 59.423 58.200 0.023 0.000 1.026 50 S CB -1.470 61.747 63.200 0.027 0.000 0.908 50 S HN 1.562 nan 8.310 nan 0.000 0.479 51 G N -0.309 108.500 108.800 0.015 0.000 2.189 51 G HA2 -0.325 3.636 3.960 0.001 0.000 0.267 51 G HA3 -0.325 3.636 3.960 0.001 0.000 0.267 51 G C 0.048 174.954 174.900 0.011 0.000 0.975 51 G CA 0.805 45.913 45.100 0.012 0.000 0.644 51 G HN 1.568 nan 8.290 nan 0.000 0.537 52 S N -0.366 115.341 115.700 0.012 0.000 2.472 52 S HA 0.627 5.098 4.470 0.001 0.000 0.303 52 S C 1.317 175.922 174.600 0.009 0.000 1.099 52 S CA 0.776 58.982 58.200 0.010 0.000 1.077 52 S CB 1.432 64.640 63.200 0.012 0.000 1.031 52 S HN 0.986 nan 8.310 nan 0.000 0.487 53 T N 0.841 115.399 114.554 0.007 0.000 3.219 53 T HA 0.240 4.591 4.350 0.001 0.000 0.249 53 T C 0.322 175.025 174.700 0.005 0.000 1.099 53 T CA -0.281 61.822 62.100 0.005 0.000 0.988 53 T CB -0.191 68.679 68.868 0.004 0.000 0.999 53 T HN 0.531 nan 8.240 nan 0.000 0.550 54 E N 2.787 122.991 120.200 0.006 0.000 2.422 54 E HA 0.190 4.541 4.350 0.001 0.000 0.260 54 E C -2.402 174.201 176.600 0.005 0.000 1.108 54 E CA -2.266 54.138 56.400 0.006 0.000 0.943 54 E CB 0.011 29.716 29.700 0.008 0.000 0.961 54 E HN 0.208 nan 8.360 nan 0.000 0.443 55 P HA -0.100 nan 4.420 nan 0.000 0.261 55 P C -0.466 176.834 177.300 0.000 0.000 1.173 55 P CA 0.449 63.549 63.100 -0.001 0.000 0.760 55 P CB 0.284 31.982 31.700 -0.002 0.000 0.783 56 C N 1.159 120.456 119.300 -0.004 0.000 3.314 56 C HA 0.949 5.410 4.460 0.001 0.000 0.344 56 C C -1.229 173.749 174.990 -0.019 0.000 1.461 56 C CA -0.895 58.119 59.018 -0.007 0.000 1.249 56 C CB 1.181 28.921 27.740 0.001 0.000 1.632 56 C HN 0.672 nan 8.230 nan 0.000 0.452 57 A N 0.495 123.295 122.820 -0.033 0.000 2.574 57 A HA 0.810 5.131 4.320 0.001 0.000 0.297 57 A C -1.658 175.886 177.584 -0.067 0.000 1.062 57 A CA -0.221 51.787 52.037 -0.048 0.000 0.686 57 A CB 1.609 20.574 19.000 -0.059 0.000 1.285 57 A HN 0.859 nan 8.150 nan 0.000 0.403 58 Q N 0.717 120.480 119.800 -0.063 0.000 2.340 58 Q HA 0.561 4.902 4.340 0.001 0.000 0.268 58 Q C -1.721 174.220 176.000 -0.098 0.000 1.031 58 Q CA -0.668 55.091 55.803 -0.073 0.000 0.804 58 Q CB 2.461 31.175 28.738 -0.039 0.000 1.286 58 Q HN 0.678 nan 8.270 nan 0.000 0.448 59 L N 1.082 122.213 121.223 -0.153 0.000 2.365 59 L HA 0.546 4.887 4.340 0.001 0.000 0.273 59 L C -0.974 175.764 176.870 -0.219 0.000 1.000 59 L CA -0.024 54.700 54.840 -0.193 0.000 0.819 59 L CB 2.239 44.132 42.059 -0.276 0.000 1.284 59 L HN 0.424 nan 8.230 nan 0.000 0.418 60 S N 5.422 121.029 115.700 -0.155 0.000 2.473 60 S HA 0.713 5.184 4.470 0.001 0.000 0.307 60 S C -0.654 173.873 174.600 -0.123 0.000 1.094 60 S CA -0.373 57.783 58.200 -0.074 0.000 1.070 60 S CB 0.999 64.271 63.200 0.119 0.000 1.019 60 S HN 0.489 nan 8.310 nan 0.000 0.480 61 I N 2.612 123.071 120.570 -0.186 0.000 2.418 61 I HA 0.399 4.569 4.170 0.001 0.000 0.287 61 I C -0.461 175.720 176.117 0.107 0.000 1.008 61 I CA -0.324 60.896 61.300 -0.134 0.000 1.104 61 I CB 1.945 39.743 38.000 -0.337 0.000 1.264 61 I HN 0.439 nan 8.210 nan 0.000 0.438 62 S N 3.984 119.790 115.700 0.178 0.000 2.532 62 S HA 0.735 5.206 4.470 0.001 0.000 0.299 62 S C -0.630 174.114 174.600 0.239 0.000 1.105 62 S CA -0.654 57.682 58.200 0.228 0.000 1.018 62 S CB 2.053 65.337 63.200 0.141 0.000 1.021 62 S HN 0.645 nan 8.310 nan 0.000 0.483 63 S N 1.681 117.492 115.700 0.185 0.000 2.587 63 S HA 0.581 5.052 4.470 0.001 0.000 0.269 63 S C -1.523 173.136 174.600 0.099 0.000 1.154 63 S CA -0.732 57.559 58.200 0.152 0.000 0.824 63 S CB 0.615 63.880 63.200 0.107 0.000 1.118 63 S HN 0.619 nan 8.310 nan 0.000 0.462 64 I N 2.810 123.423 120.570 0.071 0.000 2.395 64 I HA 0.400 4.571 4.170 0.001 0.000 0.289 64 I C 1.637 177.779 176.117 0.043 0.000 1.023 64 I CA 0.824 62.147 61.300 0.037 0.000 1.350 64 I CB 0.909 38.919 38.000 0.018 0.000 1.409 64 I HN 1.094 nan 8.210 nan 0.000 0.507 65 G N 4.598 113.422 108.800 0.041 0.000 2.413 65 G HA2 -0.345 3.616 3.960 0.001 0.000 0.259 65 G HA3 -0.345 3.616 3.960 0.001 0.000 0.259 65 G C 0.891 175.827 174.900 0.059 0.000 1.003 65 G CA 1.006 46.132 45.100 0.043 0.000 0.629 65 G HN 0.756 nan 8.290 nan 0.000 0.548 66 V N -0.903 119.058 119.914 0.080 0.000 3.621 66 V HA 0.566 4.687 4.120 0.001 0.000 0.285 66 V C 1.505 177.717 176.094 0.196 0.000 1.346 66 V CA 1.137 63.514 62.300 0.127 0.000 1.104 66 V CB 0.532 32.426 31.823 0.119 0.000 0.913 66 V HN 1.342 nan 8.190 nan 0.000 0.432 67 V N -2.232 117.762 119.914 0.135 0.000 2.838 67 V HA 0.752 4.873 4.120 0.001 0.000 0.363 67 V C 1.096 177.203 176.094 0.021 0.000 1.324 67 V CA 0.626 62.992 62.300 0.111 0.000 1.220 67 V CB -0.178 31.790 31.823 0.241 0.000 1.328 67 V HN 0.256 nan 8.190 nan 0.000 0.595 68 G N 0.853 109.658 108.800 0.009 0.000 3.277 68 G HA2 0.407 4.368 3.960 0.001 0.000 0.243 68 G HA3 0.407 4.368 3.960 0.001 0.000 0.243 68 G C 0.503 175.382 174.900 -0.036 0.000 1.107 68 G CA 0.741 45.840 45.100 -0.003 0.000 0.771 68 G HN 0.795 nan 8.290 nan 0.000 0.544 69 T N -4.260 110.247 114.554 -0.079 0.000 2.896 69 T HA 0.642 4.993 4.350 0.001 0.000 0.297 69 T C 1.226 175.840 174.700 -0.143 0.000 1.108 69 T CA 0.287 62.334 62.100 -0.088 0.000 1.004 69 T CB 1.833 70.658 68.868 -0.071 0.000 1.159 69 T HN 0.147 nan 8.240 nan 0.000 0.499 70 A N 0.931 123.683 122.820 -0.114 0.000 1.933 70 A HA 0.015 4.335 4.320 0.001 0.000 0.218 70 A C 1.998 179.492 177.584 -0.150 0.000 1.175 70 A CA 1.716 53.677 52.037 -0.127 0.000 0.628 70 A CB -1.024 17.928 19.000 -0.079 0.000 0.814 70 A HN 0.907 nan 8.150 nan 0.000 0.444 71 E N 0.527 120.650 120.200 -0.128 0.000 2.077 71 E HA -0.138 4.213 4.350 0.001 0.000 0.193 71 E C 1.588 178.069 176.600 -0.198 0.000 0.989 71 E CA 1.412 57.734 56.400 -0.130 0.000 0.800 71 E CB -0.201 29.443 29.700 -0.093 0.000 0.746 71 E HN 0.558 nan 8.360 nan 0.000 0.452 72 D N 0.082 120.339 120.400 -0.239 0.000 2.084 72 D HA -0.087 4.554 4.640 0.001 0.000 0.196 72 D C 1.521 177.417 176.300 -0.673 0.000 0.985 72 D CA 0.855 54.615 54.000 -0.401 0.000 0.826 72 D CB -0.351 40.292 40.800 -0.262 0.000 0.978 72 D HN 0.082 nan 8.370 nan 0.000 0.456 73 N N 0.759 119.140 118.700 -0.530 0.000 2.309 73 N HA -0.123 4.618 4.740 0.001 0.000 0.182 73 N C 1.706 177.003 175.510 -0.355 0.000 1.018 73 N CA 0.329 52.962 53.050 -0.695 0.000 0.876 73 N CB -0.210 37.690 38.487 -0.978 0.000 0.972 73 N HN 0.255 nan 8.380 nan 0.000 0.434 74 R N 0.638 120.994 120.500 -0.241 0.000 2.081 74 R HA -0.004 4.337 4.340 0.001 0.000 0.235 74 R C 1.801 178.049 176.300 -0.088 0.000 1.131 74 R CA 1.503 57.533 56.100 -0.118 0.000 0.960 74 R CB -0.035 30.198 30.300 -0.112 0.000 0.856 74 R HN 0.072 nan 8.270 nan 0.000 0.436 75 S N 0.053 115.661 115.700 -0.153 0.000 2.355 75 S HA -0.112 4.358 4.470 0.001 0.000 0.222 75 S C 1.681 176.345 174.600 0.106 0.000 1.031 75 S CA 1.055 59.205 58.200 -0.083 0.000 0.993 75 S CB -0.419 62.728 63.200 -0.088 0.000 0.859 75 S HN 0.484 nan 8.310 nan 0.000 0.453 76 H N 1.163 120.346 119.070 0.189 0.000 2.319 76 H HA -0.008 4.549 4.556 0.001 0.000 0.299 76 H C 2.624 178.288 175.328 0.560 0.000 1.092 76 H CA 1.337 57.628 56.048 0.405 0.000 1.302 76 H CB -1.016 29.026 29.762 0.468 0.000 1.373 76 H HN 0.325 nan 8.280 nan 0.000 0.497 77 S N 0.159 116.234 115.700 0.624 0.000 2.353 77 S HA -0.194 4.277 4.470 0.001 0.000 0.222 77 S C 2.445 177.343 174.600 0.496 0.000 1.035 77 S CA 1.442 60.036 58.200 0.656 0.000 1.025 77 S CB -0.416 63.063 63.200 0.466 0.000 0.902 77 S HN 0.538 nan 8.310 nan 0.000 0.440 78 A N 1.760 124.682 122.820 0.170 0.000 1.892 78 A HA -0.203 4.117 4.320 0.001 0.000 0.218 78 A C 2.017 179.623 177.584 0.037 0.000 1.188 78 A CA 1.987 54.019 52.037 -0.009 0.000 0.631 78 A CB -1.251 17.601 19.000 -0.245 0.000 0.822 78 A HN 0.763 nan 8.150 nan 0.000 0.447 79 H N -2.174 116.997 119.070 0.169 0.000 2.389 79 H HA -0.044 4.513 4.556 0.001 0.000 0.299 79 H C 1.957 177.312 175.328 0.045 0.000 1.081 79 H CA 1.500 57.574 56.048 0.043 0.000 1.345 79 H CB -0.472 29.220 29.762 -0.117 0.000 1.393 79 H HN 0.562 nan 8.280 nan 0.000 0.520 80 F N -0.065 120.095 119.950 0.349 0.000 2.234 80 F HA -0.096 4.431 4.527 0.001 0.000 0.299 80 F C 2.331 178.264 175.800 0.221 0.000 1.087 80 F CA 0.613 58.761 58.000 0.247 0.000 1.340 80 F CB -0.645 38.449 39.000 0.158 0.000 1.031 80 F HN -0.012 nan 8.300 nan 0.000 0.500 81 F N 0.400 120.530 119.950 0.301 0.000 2.146 81 F HA -0.174 4.354 4.527 0.001 0.000 0.298 81 F C 2.474 178.368 175.800 0.156 0.000 1.096 81 F CA 1.633 59.747 58.000 0.191 0.000 1.275 81 F CB -0.552 38.525 39.000 0.128 0.000 1.008 81 F HN -0.077 nan 8.300 nan 0.000 0.480 82 E N -0.097 120.302 120.200 0.332 0.000 2.051 82 E HA -0.272 4.079 4.350 0.001 0.000 0.192 82 E C 2.072 178.792 176.600 0.200 0.000 0.991 82 E CA 1.520 58.052 56.400 0.220 0.000 0.799 82 E CB -0.539 29.276 29.700 0.191 0.000 0.748 82 E HN 0.361 nan 8.360 nan 0.000 0.449 83 F N 0.327 120.334 119.950 0.095 0.000 2.146 83 F HA -0.065 4.463 4.527 0.002 0.000 0.298 83 F C 1.750 177.586 175.800 0.060 0.000 1.096 83 F CA 1.313 59.352 58.000 0.064 0.000 1.275 83 F CB -0.081 38.948 39.000 0.049 0.000 1.008 83 F HN 0.030 nan 8.300 nan 0.000 0.480 84 L N -0.191 121.122 121.223 0.150 0.000 2.072 84 L HA -0.171 4.170 4.340 0.001 0.000 0.205 84 L C 2.614 179.443 176.870 -0.068 0.000 1.079 84 L CA 1.679 56.520 54.840 0.002 0.000 0.752 84 L CB -1.227 40.847 42.059 0.026 0.000 0.906 84 L HN 0.296 nan 8.230 nan 0.000 0.436 85 T N -2.556 111.996 114.554 -0.003 0.000 2.833 85 T HA -0.252 4.099 4.350 0.001 0.000 0.269 85 T C 1.866 176.542 174.700 -0.040 0.000 1.054 85 T CA 1.219 63.324 62.100 0.008 0.000 1.135 85 T CB -0.159 68.757 68.868 0.079 0.000 0.869 85 T HN 0.222 nan 8.240 nan 0.000 0.466 86 K N 0.683 121.033 120.400 -0.083 0.000 2.044 86 K HA -0.067 4.254 4.320 0.001 0.000 0.204 86 K C 2.478 178.971 176.600 -0.178 0.000 1.049 86 K CA 1.039 57.257 56.287 -0.116 0.000 0.945 86 K CB -0.026 32.399 32.500 -0.125 0.000 0.724 86 K HN 0.293 nan 8.250 nan 0.000 0.440 87 E N 0.716 120.728 120.200 -0.314 0.000 2.072 87 E HA -0.138 4.213 4.350 0.001 0.000 0.191 87 E C 1.933 178.435 176.600 -0.164 0.000 0.985 87 E CA 1.015 57.228 56.400 -0.310 0.000 0.801 87 E CB 0.066 29.453 29.700 -0.522 0.000 0.750 87 E HN 0.359 nan 8.360 nan 0.000 0.452 88 L N -0.259 120.887 121.223 -0.127 0.000 2.607 88 L HA 0.263 4.604 4.340 0.001 0.000 0.228 88 L C 0.775 177.615 176.870 -0.050 0.000 1.123 88 L CA 0.146 54.944 54.840 -0.072 0.000 0.890 88 L CB 0.017 42.044 42.059 -0.055 0.000 1.103 88 L HN -0.043 nan 8.230 nan 0.000 0.468 89 A N 0.988 123.776 122.820 -0.053 0.000 2.739 89 A HA -0.189 4.132 4.320 0.001 0.000 0.296 89 A C -0.129 177.445 177.584 -0.015 0.000 1.488 89 A CA 0.689 52.707 52.037 -0.031 0.000 0.746 89 A CB -2.212 16.771 19.000 -0.028 0.000 1.047 89 A HN 0.350 nan 8.150 nan 0.000 0.477 90 L N -0.740 120.477 121.223 -0.010 0.000 2.333 90 L HA 0.751 5.092 4.340 0.001 0.000 0.269 90 L C 1.135 178.024 176.870 0.031 0.000 1.010 90 L CA -0.499 54.345 54.840 0.007 0.000 0.818 90 L CB 2.040 44.099 42.059 -0.002 0.000 1.306 90 L HN 0.554 nan 8.230 nan 0.000 0.430 91 G N -0.272 108.554 108.800 0.043 0.000 2.537 91 G HA2 0.161 4.122 3.960 0.001 0.000 0.273 91 G HA3 0.161 4.122 3.960 0.001 0.000 0.273 91 G C 0.275 175.244 174.900 0.115 0.000 1.189 91 G CA -0.285 44.854 45.100 0.065 0.000 0.881 91 G HN 0.753 nan 8.290 nan 0.000 0.535 92 Q N -0.477 119.414 119.800 0.151 0.000 2.291 92 Q HA -0.105 4.235 4.340 0.001 0.000 0.206 92 Q C 1.204 177.366 176.000 0.270 0.000 0.976 92 Q CA 1.116 57.084 55.803 0.274 0.000 0.875 92 Q CB 0.138 28.972 28.738 0.160 0.000 0.927 92 Q HN 0.589 nan 8.270 nan 0.000 0.450 93 D N -0.082 120.404 120.400 0.144 0.000 2.363 93 D HA -0.049 4.592 4.640 0.001 0.000 0.220 93 D C 0.945 177.310 176.300 0.110 0.000 0.994 93 D CA 0.480 54.548 54.000 0.114 0.000 0.890 93 D CB 0.273 41.111 40.800 0.063 0.000 0.906 93 D HN 0.053 nan 8.370 nan 0.000 0.530 94 R N 0.263 120.826 120.500 0.106 0.000 2.507 94 R HA 0.350 4.691 4.340 0.001 0.000 0.298 94 R C 0.213 176.538 176.300 0.040 0.000 0.999 94 R CA -0.210 55.927 56.100 0.061 0.000 1.082 94 R CB 0.703 31.026 30.300 0.037 0.000 1.246 94 R HN 0.186 nan 8.270 nan 0.000 0.553 95 I N 0.763 121.378 120.570 0.075 0.000 2.647 95 I HA 0.405 4.576 4.170 0.001 0.000 0.295 95 I C -0.680 175.455 176.117 0.030 0.000 1.078 95 I CA -0.762 60.503 61.300 -0.058 0.000 1.048 95 I CB 2.490 40.294 38.000 -0.328 0.000 1.239 95 I HN -0.257 nan 8.210 nan 0.000 0.421 96 L N 6.142 127.339 121.223 -0.043 0.000 2.409 96 L HA 0.643 4.984 4.340 0.001 0.000 0.262 96 L C -1.096 175.726 176.870 -0.081 0.000 0.992 96 L CA -0.618 54.251 54.840 0.049 0.000 0.817 96 L CB 2.774 44.864 42.059 0.052 0.000 1.350 96 L HN 0.441 nan 8.230 nan 0.000 0.411 97 I N 1.704 122.245 120.570 -0.049 0.000 2.608 97 I HA 0.514 4.685 4.170 0.001 0.000 0.295 97 I C -0.612 175.332 176.117 -0.288 0.000 1.049 97 I CA -0.672 60.480 61.300 -0.248 0.000 1.063 97 I CB 2.383 40.179 38.000 -0.340 0.000 1.248 97 I HN 0.486 nan 8.210 nan 0.000 0.424 98 R N 4.217 124.462 120.500 -0.423 0.000 2.599 98 R HA 0.615 4.956 4.340 0.001 0.000 0.295 98 R C -1.652 174.187 176.300 -0.768 0.000 0.963 98 R CA -0.644 55.169 56.100 -0.478 0.000 0.883 98 R CB 2.091 32.193 30.300 -0.331 0.000 1.171 98 R HN 0.339 nan 8.270 nan 0.000 0.450 99 F N 2.770 122.387 119.950 -0.556 0.000 2.436 99 F HA 0.478 5.006 4.527 0.002 0.000 0.340 99 F C -0.427 174.987 175.800 -0.643 0.000 1.113 99 F CA -0.560 57.198 58.000 -0.404 0.000 1.022 99 F CB 1.129 40.033 39.000 -0.160 0.000 1.128 99 F HN 0.311 nan 8.300 nan 0.000 0.466 100 F N 3.440 123.482 119.950 0.154 0.000 2.553 100 F HA 0.452 4.979 4.527 0.001 0.000 0.335 100 F C -2.548 173.284 175.800 0.053 0.000 1.148 100 F CA -2.759 55.282 58.000 0.069 0.000 0.963 100 F CB 1.339 40.336 39.000 -0.005 0.000 1.217 100 F HN 0.195 nan 8.300 nan 0.000 0.441 101 P HA 0.329 nan 4.420 nan 0.000 0.271 101 P C -0.690 176.644 177.300 0.057 0.000 1.216 101 P CA -0.042 63.125 63.100 0.112 0.000 0.776 101 P CB 0.995 32.743 31.700 0.080 0.000 0.881 102 L N 1.535 122.759 121.223 0.001 0.000 2.309 102 L HA 0.521 4.862 4.340 0.001 0.000 0.261 102 L C 0.462 177.238 176.870 -0.156 0.000 1.021 102 L CA -0.808 53.963 54.840 -0.115 0.000 0.823 102 L CB 2.049 44.039 42.059 -0.116 0.000 1.366 102 L HN 0.290 nan 8.230 nan 0.000 0.423 103 E N -0.823 119.169 120.200 -0.346 0.000 2.263 103 E HA 0.214 4.565 4.350 0.001 0.000 0.264 103 E C 0.237 176.583 176.600 -0.424 0.000 0.923 103 E CA -0.275 55.912 56.400 -0.355 0.000 0.802 103 E CB 2.072 31.533 29.700 -0.400 0.000 1.228 103 E HN 0.670 nan 8.360 nan 0.000 0.417 104 S N 1.898 117.475 115.700 -0.206 0.000 2.400 104 S HA -0.152 4.319 4.470 0.001 0.000 0.232 104 S C 1.563 176.095 174.600 -0.113 0.000 1.025 104 S CA 0.961 59.087 58.200 -0.123 0.000 0.993 104 S CB -0.389 62.781 63.200 -0.049 0.000 0.808 104 S HN 0.815 nan 8.310 nan 0.000 0.478 105 W N 1.179 122.438 121.300 -0.068 0.000 2.825 105 W HA 0.193 4.854 4.660 0.001 0.000 0.243 105 W C 1.084 177.589 176.519 -0.023 0.000 1.293 105 W CA 0.303 57.609 57.345 -0.063 0.000 1.403 105 W CB -0.674 28.749 29.460 -0.062 0.000 1.134 105 W HN 0.420 nan 8.180 nan 0.000 0.666 106 Q N 0.779 120.257 119.800 -0.536 0.000 2.356 106 Q HA 0.219 4.560 4.340 0.001 0.000 0.205 106 Q C 0.308 176.174 176.000 -0.223 0.000 0.901 106 Q CA 0.295 55.804 55.803 -0.490 0.000 0.938 106 Q CB 0.555 28.827 28.738 -0.778 0.000 1.081 106 Q HN 0.260 nan 8.270 nan 0.000 0.517 107 I N 0.935 121.429 120.570 -0.128 0.000 2.355 107 I HA 0.293 4.464 4.170 0.001 0.000 0.288 107 I C 0.221 176.360 176.117 0.036 0.000 0.999 107 I CA -0.788 60.493 61.300 -0.032 0.000 1.163 107 I CB 1.686 39.706 38.000 0.034 0.000 1.316 107 I HN -0.099 nan 8.210 nan 0.000 0.454 108 G N 5.492 114.319 108.800 0.045 0.000 2.333 108 G HA2 0.463 4.424 3.960 0.001 0.000 0.290 108 G HA3 0.463 4.424 3.960 0.001 0.000 0.290 108 G C -0.682 174.264 174.900 0.078 0.000 1.150 108 G CA -0.327 44.814 45.100 0.069 0.000 0.895 108 G HN 0.586 nan 8.290 nan 0.000 0.444 109 K N 2.421 122.869 120.400 0.080 0.000 2.468 109 K HA 0.362 4.683 4.320 0.001 0.000 0.252 109 K C 0.980 177.618 176.600 0.063 0.000 0.932 109 K CA -1.018 55.311 56.287 0.069 0.000 0.794 109 K CB 1.246 33.785 32.500 0.065 0.000 1.241 109 K HN 0.850 nan 8.250 nan 0.000 0.428 110 I N 1.616 122.215 120.570 0.048 0.000 5.158 110 I HA -0.304 3.867 4.170 0.001 0.000 0.126 110 I C 0.526 176.669 176.117 0.044 0.000 1.344 110 I CA 1.087 62.411 61.300 0.040 0.000 2.637 110 I CB -2.058 35.963 38.000 0.035 0.000 2.338 110 I HN 0.992 nan 8.210 nan 0.000 0.320 111 G N 0.259 109.086 108.800 0.046 0.000 2.162 111 G HA2 -0.262 3.699 3.960 0.001 0.000 0.260 111 G HA3 -0.262 3.699 3.960 0.001 0.000 0.260 111 G C 0.180 175.114 174.900 0.056 0.000 0.976 111 G CA 0.857 45.982 45.100 0.043 0.000 0.655 111 G HN 1.266 nan 8.290 nan 0.000 0.533 112 T N -1.975 112.630 114.554 0.085 0.000 2.590 112 T HA 0.759 5.109 4.350 0.001 0.000 0.282 112 T C -0.381 174.422 174.700 0.172 0.000 0.989 112 T CA 0.695 62.875 62.100 0.133 0.000 1.091 112 T CB 1.444 70.400 68.868 0.148 0.000 1.460 112 T HN 1.474 nan 8.240 nan 0.000 0.499 113 V N 0.186 120.263 119.914 0.271 0.000 2.960 113 V HA 0.540 4.661 4.120 0.001 0.000 0.315 113 V C 1.447 177.622 176.094 0.135 0.000 1.087 113 V CA -0.917 61.497 62.300 0.190 0.000 0.982 113 V CB 1.538 33.480 31.823 0.199 0.000 1.039 113 V HN 0.986 nan 8.190 nan 0.000 0.437 114 M N 0.662 120.295 119.600 0.054 0.000 2.346 114 M HA -0.131 4.350 4.480 0.001 0.000 0.263 114 M C 1.941 178.207 176.300 -0.057 0.000 1.064 114 M CA 1.914 57.224 55.300 0.017 0.000 1.083 114 M CB -0.432 32.173 32.600 0.009 0.000 1.399 114 M HN 1.003 nan 8.290 nan 0.000 0.435 115 T N 0.229 114.672 114.554 -0.185 0.000 2.803 115 T HA -0.139 4.212 4.350 0.001 0.000 0.269 115 T C 0.861 175.261 174.700 -0.499 0.000 1.052 115 T CA 1.202 63.051 62.100 -0.417 0.000 1.136 115 T CB -0.274 68.154 68.868 -0.733 0.000 0.864 115 T HN 0.320 nan 8.240 nan 0.000 0.467 116 F N 0.353 120.337 119.950 0.058 0.000 2.641 116 F HA 0.485 5.013 4.527 0.002 0.000 0.302 116 F C 0.566 176.386 175.800 0.034 0.000 1.098 116 F CA -0.509 57.517 58.000 0.043 0.000 1.318 116 F CB -0.308 38.716 39.000 0.040 0.000 1.035 116 F HN 0.039 nan 8.300 nan 0.000 0.551 117 L N 0.000 121.299 121.223 0.126 0.000 2.949 117 L HA 0.000 4.341 4.340 0.001 0.000 0.249 117 L CA 0.000 54.894 54.840 0.090 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