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 2q81_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDFPQHSQHV LEQLNQQRQL GLLCDCTFVV DGVHFKAHKA VLAACSEYFK DATA SEQUENCE MLFVDQKDVV HLDISNAAGL GQVLEFMYTA KLSLSPENVD DVLAVATFLQ DATA SEQUENCE MQDIITACHA LKSLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.646 174.600 0.076 0.000 1.055 1 S CA 0.000 58.225 58.200 0.042 0.000 1.107 1 S CB 0.000 63.219 63.200 0.033 0.000 0.593 2 D N 0.972 121.420 120.400 0.079 0.000 2.889 2 D HA 0.208 4.848 4.640 0.000 0.000 0.243 2 D C 0.647 177.034 176.300 0.144 0.000 1.270 2 D CA -0.653 53.403 54.000 0.094 0.000 0.838 2 D CB -0.450 40.389 40.800 0.065 0.000 1.040 2 D HN 0.382 nan 8.370 nan 0.000 0.480 3 F N 1.694 121.654 119.950 0.017 0.000 2.126 3 F HA -0.018 4.509 4.527 0.000 0.000 0.299 3 F C -0.920 174.929 175.800 0.082 0.000 1.096 3 F CA 0.727 58.748 58.000 0.035 0.000 1.255 3 F CB -0.939 38.057 39.000 -0.006 0.000 0.997 3 F HN 0.046 nan 8.300 nan 0.000 0.479 4 P HA -0.229 nan 4.420 nan 0.000 0.213 4 P C 1.466 178.717 177.300 -0.081 0.000 1.170 4 P CA 2.300 65.368 63.100 -0.054 0.000 0.902 4 P CB -0.173 31.547 31.700 0.033 0.000 0.789 5 Q N -2.017 117.775 119.800 -0.013 0.000 2.084 5 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 5 Q C 2.271 178.267 176.000 -0.005 0.000 0.978 5 Q CA 1.569 57.370 55.803 -0.003 0.000 0.844 5 Q CB -0.705 28.044 28.738 0.018 0.000 0.898 5 Q HN 0.434 nan 8.270 nan 0.000 0.426 6 H N 0.016 119.025 119.070 -0.102 0.000 2.321 6 H HA -0.072 4.484 4.556 0.000 0.000 0.300 6 H C 2.035 177.274 175.328 -0.148 0.000 1.087 6 H CA 1.957 57.947 56.048 -0.096 0.000 1.319 6 H CB 0.140 29.863 29.762 -0.065 0.000 1.379 6 H HN 0.084 nan 8.280 nan 0.000 0.501 7 S N 0.299 115.848 115.700 -0.252 0.000 2.382 7 S HA -0.193 4.277 4.470 0.000 0.000 0.228 7 S C 2.013 176.496 174.600 -0.195 0.000 1.027 7 S CA 1.354 59.355 58.200 -0.332 0.000 0.991 7 S CB -0.208 62.623 63.200 -0.615 0.000 0.823 7 S HN 0.556 nan 8.310 nan 0.000 0.469 8 Q N 0.331 120.044 119.800 -0.144 0.000 2.096 8 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 8 Q C 2.189 178.148 176.000 -0.068 0.000 0.982 8 Q CA 1.513 57.264 55.803 -0.086 0.000 0.850 8 Q CB -0.375 28.333 28.738 -0.051 0.000 0.901 8 Q HN 0.684 nan 8.270 nan 0.000 0.422 9 H N 0.453 119.432 119.070 -0.152 0.000 2.321 9 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 9 H C 1.995 177.227 175.328 -0.159 0.000 1.087 9 H CA 1.684 57.640 56.048 -0.153 0.000 1.319 9 H CB 0.068 29.714 29.762 -0.193 0.000 1.379 9 H HN 0.078 nan 8.280 nan 0.000 0.501 10 V N 1.329 121.108 119.914 -0.224 0.000 2.287 10 V HA -0.261 3.859 4.120 0.000 0.000 0.248 10 V C 2.964 178.936 176.094 -0.202 0.000 1.053 10 V CA 1.714 63.875 62.300 -0.232 0.000 1.027 10 V CB -0.795 30.941 31.823 -0.146 0.000 0.646 10 V HN 0.264 nan 8.190 nan 0.000 0.447 11 L N -0.029 121.104 121.223 -0.149 0.000 2.093 11 L HA -0.127 4.213 4.340 0.000 0.000 0.208 11 L C 2.410 179.249 176.870 -0.050 0.000 1.085 11 L CA 1.783 56.572 54.840 -0.085 0.000 0.755 11 L CB -0.665 41.347 42.059 -0.080 0.000 0.904 11 L HN 0.384 nan 8.230 nan 0.000 0.435 12 E N -1.066 119.070 120.200 -0.107 0.000 2.070 12 E HA -0.277 4.073 4.350 0.000 0.000 0.197 12 E C 2.114 178.640 176.600 -0.123 0.000 1.004 12 E CA 1.418 57.757 56.400 -0.102 0.000 0.805 12 E CB -0.174 29.451 29.700 -0.124 0.000 0.744 12 E HN 0.520 nan 8.360 nan 0.000 0.451 13 Q N 0.392 120.055 119.800 -0.229 0.000 2.084 13 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 13 Q C 2.454 178.409 176.000 -0.075 0.000 0.978 13 Q CA 1.031 56.721 55.803 -0.190 0.000 0.844 13 Q CB -0.284 28.277 28.738 -0.296 0.000 0.898 13 Q HN 0.387 nan 8.270 nan 0.000 0.426 14 L N 0.728 121.921 121.223 -0.049 0.000 2.046 14 L HA -0.211 4.129 4.340 0.000 0.000 0.208 14 L C 2.224 179.206 176.870 0.188 0.000 1.077 14 L CA 1.200 56.079 54.840 0.064 0.000 0.747 14 L CB -0.487 41.593 42.059 0.034 0.000 0.896 14 L HN 0.242 nan 8.230 nan 0.000 0.432 15 N N -0.087 118.681 118.700 0.112 0.000 2.142 15 N HA -0.234 4.506 4.740 0.000 0.000 0.186 15 N C 1.874 177.328 175.510 -0.093 0.000 1.023 15 N CA 1.252 54.267 53.050 -0.060 0.000 0.852 15 N CB -0.035 38.455 38.487 0.006 0.000 0.998 15 N HN 0.269 nan 8.380 nan 0.000 0.424 16 Q N 0.176 119.948 119.800 -0.046 0.000 2.030 16 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 16 Q C 1.962 177.943 176.000 -0.032 0.000 0.986 16 Q CA 1.702 57.478 55.803 -0.045 0.000 0.843 16 Q CB -0.125 28.587 28.738 -0.043 0.000 0.904 16 Q HN 0.517 nan 8.270 nan 0.000 0.420 17 Q N -0.189 119.618 119.800 0.012 0.000 2.077 17 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 17 Q C 2.100 178.092 176.000 -0.014 0.000 0.989 17 Q CA 2.223 58.056 55.803 0.051 0.000 0.853 17 Q CB -0.177 28.675 28.738 0.191 0.000 0.907 17 Q HN 0.426 nan 8.270 nan 0.000 0.418 18 R N -0.126 120.338 120.500 -0.061 0.000 2.148 18 R HA -0.098 4.242 4.340 0.000 0.000 0.223 18 R C 1.941 178.136 176.300 -0.175 0.000 1.088 18 R CA 1.212 57.186 56.100 -0.211 0.000 0.985 18 R CB -0.337 29.716 30.300 -0.412 0.000 0.880 18 R HN 0.071 nan 8.270 nan 0.000 0.451 19 Q N 0.828 120.536 119.800 -0.153 0.000 2.170 19 Q HA 0.066 4.406 4.340 0.000 0.000 0.203 19 Q C 1.643 177.596 176.000 -0.078 0.000 0.976 19 Q CA 1.497 57.232 55.803 -0.114 0.000 0.858 19 Q CB 0.045 28.726 28.738 -0.094 0.000 0.907 19 Q HN 0.497 nan 8.270 nan 0.000 0.433 20 L N -1.978 119.209 121.223 -0.061 0.000 2.567 20 L HA 0.269 4.609 4.340 0.000 0.000 0.225 20 L C 1.039 177.892 176.870 -0.028 0.000 1.119 20 L CA 0.313 55.131 54.840 -0.037 0.000 0.871 20 L CB 0.037 42.081 42.059 -0.026 0.000 1.036 20 L HN 0.397 nan 8.230 nan 0.000 0.459 21 G N 1.280 110.052 108.800 -0.047 0.000 2.198 21 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 21 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 21 G C 0.075 174.947 174.900 -0.046 0.000 1.025 21 G CA -0.071 45.004 45.100 -0.042 0.000 0.769 21 G HN 0.237 nan 8.290 nan 0.000 0.507 22 L N -0.025 121.174 121.223 -0.039 0.000 2.292 22 L HA 0.521 4.861 4.340 0.000 0.000 0.284 22 L C 1.689 178.562 176.870 0.006 0.000 1.065 22 L CA -0.851 53.983 54.840 -0.009 0.000 0.806 22 L CB 1.152 43.219 42.059 0.013 0.000 1.175 22 L HN 0.254 nan 8.230 nan 0.000 0.431 23 L N 1.236 122.466 121.223 0.012 0.000 4.001 23 L HA -0.261 4.079 4.340 0.000 0.000 0.413 23 L C -0.152 176.721 176.870 0.004 0.000 1.185 23 L CA -0.076 54.793 54.840 0.048 0.000 0.963 23 L CB -2.130 40.003 42.059 0.124 0.000 1.976 23 L HN 0.658 nan 8.230 nan 0.000 0.939 24 C N 1.126 120.349 119.300 -0.129 0.000 2.365 24 C HA 0.439 4.899 4.460 0.000 0.000 0.351 24 C C 1.336 176.237 174.990 -0.149 0.000 1.240 24 C CA 0.242 59.103 59.018 -0.262 0.000 2.062 24 C CB 1.174 28.733 27.740 -0.301 0.000 2.387 24 C HN 0.556 nan 8.230 nan 0.000 0.537 25 D N -0.407 119.892 120.400 -0.167 0.000 2.503 25 D HA 0.143 4.783 4.640 0.000 0.000 0.218 25 D C -0.243 175.912 176.300 -0.242 0.000 1.183 25 D CA -0.028 53.873 54.000 -0.164 0.000 0.827 25 D CB -0.280 40.437 40.800 -0.139 0.000 1.034 25 D HN 0.371 nan 8.370 nan 0.000 0.510 26 C N 0.573 119.710 119.300 -0.273 0.000 2.396 26 C HA 0.734 5.194 4.460 0.000 0.000 0.321 26 C C -0.325 174.490 174.990 -0.292 0.000 1.233 26 C CA -0.388 58.410 59.018 -0.367 0.000 1.440 26 C CB 1.218 28.673 27.740 -0.474 0.000 2.110 26 C HN 0.163 nan 8.230 nan 0.000 0.473 27 T N 3.580 117.963 114.554 -0.286 0.000 2.812 27 T HA 0.572 4.922 4.350 0.000 0.000 0.282 27 T C -0.807 173.792 174.700 -0.169 0.000 0.990 27 T CA -0.107 61.929 62.100 -0.106 0.000 0.960 27 T CB 0.480 69.349 68.868 0.001 0.000 0.948 27 T HN 0.349 nan 8.240 nan 0.000 0.438 28 F N 1.801 121.890 119.950 0.232 0.000 2.421 28 F HA 0.630 5.157 4.527 0.000 0.000 0.337 28 F C 0.106 176.075 175.800 0.282 0.000 1.105 28 F CA -1.038 57.118 58.000 0.260 0.000 1.049 28 F CB 1.367 40.497 39.000 0.216 0.000 1.139 28 F HN 0.156 nan 8.300 nan 0.000 0.479 29 V N 4.243 124.396 119.914 0.399 0.000 2.407 29 V HA 0.683 4.803 4.120 0.000 0.000 0.291 29 V C -0.916 175.331 176.094 0.254 0.000 1.018 29 V CA -0.710 61.765 62.300 0.292 0.000 0.842 29 V CB 1.756 33.690 31.823 0.184 0.000 0.996 29 V HN 0.618 nan 8.190 nan 0.000 0.426 30 V N 3.642 123.700 119.914 0.239 0.000 2.969 30 V HA 0.551 4.671 4.120 0.000 0.000 0.304 30 V C -0.690 175.487 176.094 0.138 0.000 1.192 30 V CA -0.438 61.964 62.300 0.170 0.000 0.962 30 V CB 2.101 34.015 31.823 0.151 0.000 1.045 30 V HN 0.893 nan 8.190 nan 0.000 0.428 31 D N 4.377 124.829 120.400 0.087 0.000 2.708 31 D HA -0.147 4.493 4.640 0.000 0.000 0.236 31 D C 1.101 177.436 176.300 0.058 0.000 1.146 31 D CA 2.282 56.321 54.000 0.065 0.000 0.662 31 D CB -1.226 39.614 40.800 0.067 0.000 1.059 31 D HN 1.953 nan 8.370 nan 0.000 0.428 32 G N -2.032 106.802 108.800 0.057 0.000 2.168 32 G HA2 -0.179 3.781 3.960 0.000 0.000 0.257 32 G HA3 -0.179 3.781 3.960 0.000 0.000 0.257 32 G C 0.273 175.197 174.900 0.040 0.000 0.997 32 G CA 0.543 45.669 45.100 0.043 0.000 0.708 32 G HN 0.947 nan 8.290 nan 0.000 0.520 33 V N 0.931 120.879 119.914 0.058 0.000 3.114 33 V HA 0.819 4.939 4.120 0.000 0.000 0.308 33 V C -0.469 175.659 176.094 0.057 0.000 1.168 33 V CA -0.413 61.892 62.300 0.008 0.000 1.015 33 V CB 2.201 33.954 31.823 -0.116 0.000 1.050 33 V HN 0.768 nan 8.190 nan 0.000 0.433 34 H N 2.618 121.584 119.070 -0.174 0.000 2.679 34 H HA 0.647 5.203 4.556 -0.000 0.000 0.367 34 H C -2.266 172.894 175.328 -0.279 0.000 1.162 34 H CA -1.128 54.881 56.048 -0.064 0.000 1.181 34 H CB 1.813 31.566 29.762 -0.015 0.000 1.693 34 H HN 0.443 nan 8.280 nan 0.000 0.538 35 F N 1.032 120.969 119.950 -0.023 0.000 2.556 35 F HA 0.427 4.954 4.527 -0.000 0.000 0.314 35 F C -0.002 175.868 175.800 0.118 0.000 1.106 35 F CA -0.850 57.121 58.000 -0.049 0.000 0.911 35 F CB 2.502 41.553 39.000 0.085 0.000 1.190 35 F HN 0.360 nan 8.300 nan 0.000 0.448 36 K N 1.758 122.261 120.400 0.173 0.000 2.156 36 K HA 0.945 5.265 4.320 0.000 0.000 0.254 36 K C -0.977 175.655 176.600 0.053 0.000 0.950 36 K CA -0.684 55.662 56.287 0.098 0.000 0.849 36 K CB 2.137 34.648 32.500 0.018 0.000 1.100 36 K HN 0.740 nan 8.250 nan 0.000 0.434 37 A N 1.398 124.209 122.820 -0.015 0.000 2.599 37 A HA 0.487 4.807 4.320 0.000 0.000 0.290 37 A C -1.849 175.649 177.584 -0.144 0.000 1.101 37 A CA -0.864 51.187 52.037 0.024 0.000 0.674 37 A CB 0.630 19.804 19.000 0.290 0.000 1.277 37 A HN 0.807 nan 8.150 nan 0.000 0.419 38 H N 1.152 120.311 119.070 0.149 0.000 2.517 38 H HA 0.382 4.938 4.556 -0.000 0.000 0.317 38 H C 0.887 176.158 175.328 -0.095 0.000 1.080 38 H CA -0.403 55.652 56.048 0.010 0.000 1.301 38 H CB 1.403 31.201 29.762 0.060 0.000 1.425 38 H HN 0.667 nan 8.280 nan 0.000 0.471 39 K N 2.300 122.585 120.400 -0.191 0.000 2.113 39 K HA -0.207 4.113 4.320 0.000 0.000 0.208 39 K C 1.987 178.590 176.600 0.005 0.000 1.047 39 K CA 1.460 57.492 56.287 -0.426 0.000 0.928 39 K CB -0.049 31.991 32.500 -0.768 0.000 0.716 39 K HN 0.669 nan 8.250 nan 0.000 0.446 40 A N 0.952 123.785 122.820 0.022 0.000 1.969 40 A HA -0.082 4.238 4.320 0.000 0.000 0.218 40 A C 2.355 179.959 177.584 0.034 0.000 1.169 40 A CA 1.130 53.199 52.037 0.053 0.000 0.635 40 A CB -0.389 18.624 19.000 0.022 0.000 0.810 40 A HN 0.065 nan 8.150 nan 0.000 0.445 41 V N 0.443 120.353 119.914 -0.006 0.000 2.323 41 V HA -0.220 3.900 4.120 0.000 0.000 0.244 41 V C 2.539 178.588 176.094 -0.076 0.000 1.041 41 V CA 1.761 63.985 62.300 -0.127 0.000 1.025 41 V CB -0.801 30.817 31.823 -0.342 0.000 0.656 41 V HN 0.570 nan 8.190 nan 0.000 0.451 42 L N 0.510 121.741 121.223 0.014 0.000 2.042 42 L HA -0.181 4.159 4.340 0.000 0.000 0.210 42 L C 2.707 179.730 176.870 0.254 0.000 1.076 42 L CA 1.790 56.688 54.840 0.097 0.000 0.749 42 L CB -1.065 40.938 42.059 -0.092 0.000 0.893 42 L HN 0.390 nan 8.230 nan 0.000 0.432 43 A N 0.121 123.110 122.820 0.281 0.000 2.070 43 A HA -0.031 4.289 4.320 0.000 0.000 0.220 43 A C 2.470 180.143 177.584 0.150 0.000 1.159 43 A CA 1.438 53.632 52.037 0.260 0.000 0.656 43 A CB -0.442 18.716 19.000 0.264 0.000 0.800 43 A HN 0.417 nan 8.150 nan 0.000 0.453 44 A N -1.784 121.090 122.820 0.090 0.000 2.067 44 A HA 0.016 4.336 4.320 0.000 0.000 0.217 44 A C 1.816 179.426 177.584 0.044 0.000 1.156 44 A CA 1.504 53.566 52.037 0.041 0.000 0.683 44 A CB -0.599 18.391 19.000 -0.016 0.000 0.808 44 A HN 0.617 nan 8.150 nan 0.000 0.455 45 C N -1.626 117.720 119.300 0.076 0.000 3.403 45 C HA 0.462 4.922 4.460 0.000 0.000 0.317 45 C C 1.007 176.097 174.990 0.167 0.000 1.346 45 C CA 0.158 59.232 59.018 0.095 0.000 1.743 45 C CB -0.630 27.136 27.740 0.043 0.000 2.308 45 C HN 0.438 nan 8.230 nan 0.000 0.675 46 S N 0.285 116.111 115.700 0.210 0.000 2.672 46 S HA 0.309 4.779 4.470 0.000 0.000 0.291 46 S C 0.265 174.952 174.600 0.146 0.000 1.145 46 S CA -0.307 58.016 58.200 0.205 0.000 1.013 46 S CB 0.912 64.320 63.200 0.346 0.000 1.017 46 S HN 0.379 nan 8.310 nan 0.000 0.487 47 E N 2.619 122.864 120.200 0.074 0.000 2.077 47 E HA -0.174 4.176 4.350 0.000 0.000 0.193 47 E C 1.112 177.706 176.600 -0.011 0.000 0.989 47 E CA 1.485 57.905 56.400 0.033 0.000 0.800 47 E CB -0.208 29.502 29.700 0.015 0.000 0.746 47 E HN 0.880 nan 8.360 nan 0.000 0.452 48 Y N 0.521 120.713 120.300 -0.181 0.000 2.081 48 Y HA -0.311 4.239 4.550 0.000 0.000 0.280 48 Y C 1.911 177.618 175.900 -0.322 0.000 1.163 48 Y CA 1.764 59.680 58.100 -0.307 0.000 1.135 48 Y CB -0.326 37.838 38.460 -0.494 0.000 0.970 48 Y HN -0.053 nan 8.280 nan 0.000 0.498 49 F N 0.751 120.631 119.950 -0.117 0.000 2.146 49 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 49 F C 2.533 178.090 175.800 -0.404 0.000 1.096 49 F CA 1.746 59.427 58.000 -0.531 0.000 1.275 49 F CB -0.961 37.931 39.000 -0.180 0.000 1.008 49 F HN -0.001 nan 8.300 nan 0.000 0.480 50 K N -0.039 120.404 120.400 0.071 0.000 2.074 50 K HA -0.224 4.096 4.320 0.000 0.000 0.209 50 K C 2.057 178.661 176.600 0.008 0.000 1.048 50 K CA 1.757 58.094 56.287 0.084 0.000 0.926 50 K CB -0.173 32.373 32.500 0.076 0.000 0.713 50 K HN 0.221 nan 8.250 nan 0.000 0.444 51 M N -0.064 119.481 119.600 -0.092 0.000 2.193 51 M HA -0.088 4.392 4.480 0.000 0.000 0.265 51 M C 2.127 178.323 176.300 -0.173 0.000 1.071 51 M CA 0.698 55.928 55.300 -0.117 0.000 1.140 51 M CB -0.115 32.401 32.600 -0.139 0.000 1.369 51 M HN 0.172 nan 8.290 nan 0.000 0.423 52 L N 0.037 121.038 121.223 -0.369 0.000 2.017 52 L HA -0.155 4.186 4.340 0.000 0.000 0.208 52 L C 1.871 178.716 176.870 -0.041 0.000 1.073 52 L CA 2.037 56.657 54.840 -0.366 0.000 0.745 52 L CB -0.542 41.072 42.059 -0.742 0.000 0.894 52 L HN 0.116 nan 8.230 nan 0.000 0.432 53 F N -0.240 119.734 119.950 0.040 0.000 2.558 53 F HA 0.121 4.648 4.527 -0.000 0.000 0.298 53 F C 1.249 177.070 175.800 0.035 0.000 1.119 53 F CA -0.109 57.928 58.000 0.063 0.000 1.451 53 F CB -1.475 37.580 39.000 0.092 0.000 1.091 53 F HN -0.032 nan 8.300 nan 0.000 0.563 54 V N -0.754 119.274 119.914 0.191 0.000 2.673 54 V HA 0.119 4.239 4.120 0.000 0.000 0.303 54 V C 0.825 176.971 176.094 0.088 0.000 1.046 54 V CA -0.673 61.697 62.300 0.116 0.000 1.126 54 V CB 0.408 32.273 31.823 0.070 0.000 0.934 54 V HN 0.384 nan 8.190 nan 0.000 0.487 55 D N -0.117 120.324 120.400 0.068 0.000 2.705 55 D HA -0.157 4.483 4.640 0.000 0.000 0.187 55 D C 0.533 176.864 176.300 0.052 0.000 1.015 55 D CA 1.969 55.999 54.000 0.049 0.000 1.030 55 D CB -0.572 40.251 40.800 0.039 0.000 1.100 55 D HN 0.912 nan 8.370 nan 0.000 0.439 56 Q N 0.192 120.038 119.800 0.076 0.000 2.260 56 Q HA 0.374 4.714 4.340 0.000 0.000 0.238 56 Q C 1.303 177.317 176.000 0.023 0.000 0.948 56 Q CA -0.143 55.699 55.803 0.065 0.000 0.895 56 Q CB 1.552 30.361 28.738 0.119 0.000 1.218 56 Q HN 0.126 nan 8.270 nan 0.000 0.470 57 K N 0.566 120.967 120.400 0.001 0.000 3.533 57 K HA 0.242 4.562 4.320 0.000 0.000 0.215 57 K C -0.079 176.481 176.600 -0.067 0.000 1.143 57 K CA -0.121 56.149 56.287 -0.028 0.000 1.479 57 K CB -0.342 32.148 32.500 -0.017 0.000 2.075 57 K HN 0.488 nan 8.250 nan 0.000 0.476 58 D N 1.764 122.130 120.400 -0.055 0.000 2.302 58 D HA 0.249 4.889 4.640 0.000 0.000 0.248 58 D C -0.533 175.730 176.300 -0.062 0.000 1.094 58 D CA -0.114 53.839 54.000 -0.078 0.000 0.897 58 D CB 1.658 42.423 40.800 -0.058 0.000 1.200 58 D HN -0.139 nan 8.370 nan 0.000 0.429 59 V N 2.365 122.220 119.914 -0.098 0.000 2.487 59 V HA 0.228 4.348 4.120 0.000 0.000 0.298 59 V C 0.003 176.065 176.094 -0.054 0.000 1.028 59 V CA -0.840 61.440 62.300 -0.033 0.000 0.860 59 V CB 2.130 33.967 31.823 0.024 0.000 0.991 59 V HN 0.243 nan 8.190 nan 0.000 0.427 60 V N 4.733 124.646 119.914 -0.001 0.000 2.328 60 V HA 0.387 4.507 4.120 0.000 0.000 0.278 60 V C -0.255 175.884 176.094 0.076 0.000 1.021 60 V CA -0.527 61.779 62.300 0.010 0.000 0.838 60 V CB 0.992 32.820 31.823 0.009 0.000 0.999 60 V HN 0.842 nan 8.190 nan 0.000 0.447 61 H N 6.138 125.209 119.070 0.000 0.000 2.595 61 H HA 0.458 5.014 4.556 -0.000 0.000 0.313 61 H C -0.091 175.355 175.328 0.195 0.000 1.023 61 H CA -0.531 55.598 56.048 0.134 0.000 1.218 61 H CB 1.727 31.599 29.762 0.184 0.000 1.403 61 H HN 0.593 nan 8.280 nan 0.000 0.477 62 L N 3.418 124.758 121.223 0.195 0.000 2.808 62 L HA 0.163 4.503 4.340 0.000 0.000 0.246 62 L C 0.402 177.374 176.870 0.171 0.000 1.153 62 L CA 0.080 55.033 54.840 0.188 0.000 0.956 62 L CB 0.472 42.586 42.059 0.093 0.000 1.270 62 L HN 0.363 nan 8.230 nan 0.000 0.528 63 D N 0.090 120.633 120.400 0.239 0.000 2.398 63 D HA 0.173 4.813 4.640 0.000 0.000 0.210 63 D C 0.829 177.057 176.300 -0.120 0.000 1.094 63 D CA 0.100 54.157 54.000 0.096 0.000 0.839 63 D CB 0.802 41.676 40.800 0.122 0.000 0.963 63 D HN 0.007 nan 8.370 nan 0.000 0.506 64 I N 1.673 122.225 120.570 -0.029 0.000 2.648 64 I HA -0.048 4.122 4.170 0.000 0.000 0.284 64 I C 1.791 177.775 176.117 -0.222 0.000 1.153 64 I CA 0.366 61.473 61.300 -0.322 0.000 1.426 64 I CB 1.052 38.910 38.000 -0.236 0.000 1.381 64 I HN -0.135 nan 8.210 nan 0.000 0.571 65 S N 5.468 120.993 115.700 -0.292 0.000 2.345 65 S HA -0.051 4.419 4.470 0.000 0.000 0.219 65 S C 0.636 175.182 174.600 -0.091 0.000 1.031 65 S CA 0.541 58.641 58.200 -0.166 0.000 0.984 65 S CB -0.240 62.863 63.200 -0.161 0.000 0.874 65 S HN 0.861 nan 8.310 nan 0.000 0.451 66 N N -0.276 118.363 118.700 -0.101 0.000 2.308 66 N HA 0.508 5.248 4.740 0.000 0.000 0.283 66 N C 0.196 175.673 175.510 -0.054 0.000 1.105 66 N CA -0.090 52.928 53.050 -0.052 0.000 0.840 66 N CB 1.800 40.260 38.487 -0.045 0.000 1.633 66 N HN 0.087 nan 8.380 nan 0.000 0.476 67 A N 1.750 124.591 122.820 0.035 0.000 1.929 67 A HA 0.131 4.451 4.320 0.000 0.000 0.216 67 A C 2.110 179.737 177.584 0.071 0.000 1.176 67 A CA 1.872 53.997 52.037 0.147 0.000 0.628 67 A CB -0.885 18.281 19.000 0.277 0.000 0.816 67 A HN 0.875 nan 8.150 nan 0.000 0.444 68 A N -0.309 122.532 122.820 0.036 0.000 1.877 68 A HA 0.137 4.457 4.320 0.000 0.000 0.216 68 A C 2.424 179.976 177.584 -0.054 0.000 1.186 68 A CA 1.904 53.950 52.037 0.016 0.000 0.620 68 A CB -1.431 17.574 19.000 0.008 0.000 0.822 68 A HN 0.706 nan 8.150 nan 0.000 0.443 69 G N -0.331 108.415 108.800 -0.089 0.000 2.418 69 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 69 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 69 G C 1.506 176.290 174.900 -0.194 0.000 1.158 69 G CA 1.249 46.275 45.100 -0.123 0.000 0.771 69 G HN 0.465 nan 8.290 nan 0.000 0.545 70 L N 1.537 122.575 121.223 -0.309 0.000 2.027 70 L HA 0.178 4.518 4.340 0.000 0.000 0.206 70 L C 2.864 179.378 176.870 -0.594 0.000 1.074 70 L CA 2.299 56.824 54.840 -0.525 0.000 0.745 70 L CB -1.084 40.505 42.059 -0.784 0.000 0.898 70 L HN 0.175 nan 8.230 nan 0.000 0.433 71 G N -1.218 107.221 108.800 -0.601 0.000 2.513 71 G HA2 -0.348 3.612 3.960 0.000 0.000 0.219 71 G HA3 -0.348 3.612 3.960 0.000 0.000 0.219 71 G C 1.481 176.336 174.900 -0.075 0.000 1.160 71 G CA 1.060 46.023 45.100 -0.229 0.000 0.767 71 G HN 0.563 nan 8.290 nan 0.000 0.571 72 Q N -0.456 119.307 119.800 -0.062 0.000 2.079 72 Q HA -0.019 4.321 4.340 0.000 0.000 0.200 72 Q C 2.925 178.946 176.000 0.034 0.000 0.974 72 Q CA 1.198 56.998 55.803 -0.006 0.000 0.840 72 Q CB -0.197 28.525 28.738 -0.026 0.000 0.898 72 Q HN 0.401 nan 8.270 nan 0.000 0.430 73 V N 1.247 121.150 119.914 -0.019 0.000 2.343 73 V HA -0.265 3.855 4.120 0.000 0.000 0.247 73 V C 2.193 178.381 176.094 0.157 0.000 1.051 73 V CA 1.560 63.901 62.300 0.068 0.000 1.036 73 V CB -0.491 31.325 31.823 -0.012 0.000 0.654 73 V HN 0.343 nan 8.190 nan 0.000 0.451 74 L N -0.334 120.913 121.223 0.039 0.000 2.056 74 L HA -0.181 4.159 4.340 0.000 0.000 0.207 74 L C 2.619 179.634 176.870 0.241 0.000 1.078 74 L CA 1.782 56.698 54.840 0.127 0.000 0.749 74 L CB -0.549 41.517 42.059 0.011 0.000 0.901 74 L HN 0.366 nan 8.230 nan 0.000 0.433 75 E N 0.431 120.726 120.200 0.159 0.000 2.058 75 E HA -0.297 4.053 4.350 0.000 0.000 0.194 75 E C 1.976 178.701 176.600 0.207 0.000 0.997 75 E CA 1.631 58.131 56.400 0.166 0.000 0.801 75 E CB -0.296 29.471 29.700 0.113 0.000 0.746 75 E HN 0.353 nan 8.360 nan 0.000 0.450 76 F N 0.569 120.560 119.950 0.068 0.000 2.069 76 F HA -0.183 4.344 4.527 0.000 0.000 0.298 76 F C 2.071 177.905 175.800 0.056 0.000 1.113 76 F CA 1.893 59.923 58.000 0.049 0.000 1.214 76 F CB -0.418 38.595 39.000 0.022 0.000 0.978 76 F HN 0.045 nan 8.300 nan 0.000 0.474 77 M N -1.170 118.332 119.600 -0.163 0.000 2.195 77 M HA -0.268 4.212 4.480 0.000 0.000 0.260 77 M C 1.985 178.069 176.300 -0.361 0.000 1.066 77 M CA 1.946 57.044 55.300 -0.336 0.000 1.089 77 M CB -0.648 31.892 32.600 -0.099 0.000 1.377 77 M HN 0.278 nan 8.290 nan 0.000 0.411 78 Y N -0.663 119.566 120.300 -0.118 0.000 2.262 78 Y HA -0.084 4.466 4.550 0.000 0.000 0.295 78 Y C 2.845 178.686 175.900 -0.099 0.000 1.121 78 Y CA 1.593 59.646 58.100 -0.079 0.000 1.144 78 Y CB -0.188 38.262 38.460 -0.018 0.000 1.043 78 Y HN 0.316 nan 8.280 nan 0.000 0.528 79 T N -4.464 110.122 114.554 0.054 0.000 2.985 79 T HA 0.548 4.898 4.350 0.000 0.000 0.254 79 T C 1.412 176.103 174.700 -0.016 0.000 1.021 79 T CA 0.339 62.454 62.100 0.025 0.000 0.957 79 T CB 0.406 69.311 68.868 0.061 0.000 1.047 79 T HN 0.324 nan 8.240 nan 0.000 0.511 80 A N 0.970 123.736 122.820 -0.091 0.000 3.383 80 A HA -0.191 4.129 4.320 0.000 0.000 0.264 80 A C 0.479 178.205 177.584 0.237 0.000 1.154 80 A CA 1.135 53.157 52.037 -0.025 0.000 1.179 80 A CB -2.403 16.587 19.000 -0.015 0.000 1.133 80 A HN 0.581 nan 8.150 nan 0.000 0.933 81 K N -0.559 119.950 120.400 0.182 0.000 2.378 81 K HA 0.452 4.772 4.320 0.000 0.000 0.288 81 K C -0.687 176.044 176.600 0.218 0.000 1.057 81 K CA 0.145 56.533 56.287 0.168 0.000 0.971 81 K CB 0.550 33.113 32.500 0.105 0.000 0.975 81 K HN 0.531 nan 8.250 nan 0.000 0.475 82 L N 2.146 123.455 121.223 0.145 0.000 2.528 82 L HA 0.214 4.554 4.340 0.000 0.000 0.267 82 L C -1.097 175.773 176.870 0.001 0.000 0.961 82 L CA -0.018 54.847 54.840 0.043 0.000 0.866 82 L CB 2.250 44.247 42.059 -0.103 0.000 1.248 82 L HN 0.358 nan 8.230 nan 0.000 0.404 83 S N 5.403 121.100 115.700 -0.005 0.000 2.422 83 S HA 0.669 5.139 4.470 0.000 0.000 0.308 83 S C -0.566 174.013 174.600 -0.034 0.000 1.097 83 S CA -0.415 57.777 58.200 -0.014 0.000 1.099 83 S CB 0.342 63.541 63.200 -0.002 0.000 0.976 83 S HN 0.506 nan 8.310 nan 0.000 0.471 84 L N 4.097 125.294 121.223 -0.044 0.000 2.282 84 L HA 0.609 4.949 4.340 0.000 0.000 0.288 84 L C 0.205 177.053 176.870 -0.036 0.000 1.033 84 L CA -0.378 54.431 54.840 -0.052 0.000 0.807 84 L CB 1.455 43.471 42.059 -0.071 0.000 1.209 84 L HN 0.668 nan 8.230 nan 0.000 0.423 85 S N 1.782 117.462 115.700 -0.033 0.000 2.588 85 S HA 0.537 5.007 4.470 0.000 0.000 0.275 85 S C -2.452 172.134 174.600 -0.025 0.000 1.130 85 S CA -1.384 56.802 58.200 -0.024 0.000 0.855 85 S CB 2.179 65.368 63.200 -0.017 0.000 1.116 85 S HN 0.256 nan 8.310 nan 0.000 0.472 86 P HA -0.109 nan 4.420 nan 0.000 0.220 86 P C 1.036 178.326 177.300 -0.017 0.000 1.144 86 P CA 1.183 64.273 63.100 -0.016 0.000 0.800 86 P CB 0.090 31.784 31.700 -0.011 0.000 0.772 87 E N -0.300 119.890 120.200 -0.016 0.000 2.076 87 E HA -0.106 4.244 4.350 0.000 0.000 0.190 87 E C 1.353 177.941 176.600 -0.019 0.000 0.979 87 E CA 1.226 57.617 56.400 -0.014 0.000 0.807 87 E CB -0.661 29.032 29.700 -0.011 0.000 0.761 87 E HN 0.487 nan 8.360 nan 0.000 0.454 88 N N 0.351 119.036 118.700 -0.025 0.000 2.205 88 N HA -0.049 4.691 4.740 0.000 0.000 0.201 88 N C 1.515 176.997 175.510 -0.047 0.000 1.128 88 N CA 0.174 53.205 53.050 -0.032 0.000 0.867 88 N CB -0.082 38.387 38.487 -0.030 0.000 0.996 88 N HN -0.035 nan 8.380 nan 0.000 0.503 89 V N 0.944 120.829 119.914 -0.049 0.000 2.490 89 V HA -0.181 3.939 4.120 0.000 0.000 0.250 89 V C 1.204 177.252 176.094 -0.076 0.000 1.061 89 V CA 2.084 64.343 62.300 -0.067 0.000 1.064 89 V CB -0.371 31.415 31.823 -0.061 0.000 0.670 89 V HN 0.172 nan 8.190 nan 0.000 0.461 90 D N -0.209 120.157 120.400 -0.055 0.000 2.149 90 D HA -0.129 4.511 4.640 0.000 0.000 0.201 90 D C 1.818 178.084 176.300 -0.057 0.000 0.972 90 D CA 1.462 55.431 54.000 -0.051 0.000 0.835 90 D CB -0.224 40.558 40.800 -0.030 0.000 0.966 90 D HN 0.505 nan 8.370 nan 0.000 0.476 91 D N 0.471 120.838 120.400 -0.055 0.000 2.117 91 D HA -0.086 4.554 4.640 0.000 0.000 0.198 91 D C 2.353 178.604 176.300 -0.082 0.000 0.982 91 D CA 0.443 54.406 54.000 -0.060 0.000 0.828 91 D CB -0.113 40.657 40.800 -0.050 0.000 0.967 91 D HN 0.069 nan 8.370 nan 0.000 0.464 92 V N 1.264 121.124 119.914 -0.090 0.000 2.358 92 V HA -0.190 3.930 4.120 0.000 0.000 0.246 92 V C 2.481 178.502 176.094 -0.122 0.000 1.047 92 V CA 0.888 63.122 62.300 -0.110 0.000 1.035 92 V CB -0.456 31.297 31.823 -0.117 0.000 0.658 92 V HN 0.110 nan 8.190 nan 0.000 0.452 93 L N 1.237 122.382 121.223 -0.129 0.000 1.990 93 L HA -0.179 4.161 4.340 0.000 0.000 0.213 93 L C 2.532 179.338 176.870 -0.107 0.000 1.072 93 L CA 2.550 57.298 54.840 -0.154 0.000 0.755 93 L CB -1.167 40.782 42.059 -0.182 0.000 0.889 93 L HN 0.238 nan 8.230 nan 0.000 0.432 94 A N -1.103 121.671 122.820 -0.078 0.000 1.903 94 A HA -0.248 4.072 4.320 0.000 0.000 0.219 94 A C 2.267 179.825 177.584 -0.043 0.000 1.191 94 A CA 2.768 54.775 52.037 -0.049 0.000 0.638 94 A CB -1.336 17.634 19.000 -0.051 0.000 0.823 94 A HN 0.381 nan 8.150 nan 0.000 0.451 95 V N -0.594 119.272 119.914 -0.080 0.000 2.379 95 V HA -0.141 3.979 4.120 0.000 0.000 0.245 95 V C 3.016 179.070 176.094 -0.066 0.000 1.044 95 V CA 1.735 63.981 62.300 -0.089 0.000 1.036 95 V CB -1.218 30.516 31.823 -0.149 0.000 0.664 95 V HN 0.642 nan 8.190 nan 0.000 0.453 96 A N -0.071 122.694 122.820 -0.090 0.000 1.933 96 A HA -0.219 4.101 4.320 0.000 0.000 0.218 96 A C 2.392 179.920 177.584 -0.093 0.000 1.175 96 A CA 2.470 54.447 52.037 -0.100 0.000 0.628 96 A CB -0.925 18.001 19.000 -0.122 0.000 0.814 96 A HN 0.493 nan 8.150 nan 0.000 0.444 97 T N -0.929 113.584 114.554 -0.069 0.000 2.746 97 T HA -0.119 4.231 4.350 0.000 0.000 0.267 97 T C 1.599 176.266 174.700 -0.054 0.000 1.039 97 T CA 1.536 63.608 62.100 -0.046 0.000 1.142 97 T CB -0.377 68.483 68.868 -0.015 0.000 0.866 97 T HN 0.496 nan 8.240 nan 0.000 0.444 98 F N 1.679 121.518 119.950 -0.185 0.000 2.102 98 F HA 0.055 4.582 4.527 0.000 0.000 0.298 98 F C 1.578 177.126 175.800 -0.421 0.000 1.105 98 F CA 1.224 59.074 58.000 -0.251 0.000 1.239 98 F CB -0.280 38.571 39.000 -0.248 0.000 0.991 98 F HN 0.030 nan 8.300 nan 0.000 0.474 99 L N 0.696 121.699 121.223 -0.368 0.000 2.612 99 L HA 0.024 4.364 4.340 0.000 0.000 0.230 99 L C 0.453 177.118 176.870 -0.342 0.000 1.140 99 L CA 0.041 54.510 54.840 -0.619 0.000 0.896 99 L CB -0.787 40.982 42.059 -0.483 0.000 1.065 99 L HN 0.153 nan 8.230 nan 0.000 0.447 100 Q N 0.738 120.390 119.800 -0.247 0.000 2.395 100 Q HA -0.213 4.127 4.340 0.000 0.000 0.326 100 Q C -0.090 175.860 176.000 -0.084 0.000 1.302 100 Q CA 1.255 56.978 55.803 -0.134 0.000 0.949 100 Q CB -1.276 27.394 28.738 -0.114 0.000 1.204 100 Q HN 0.564 nan 8.270 nan 0.000 0.444 101 M N 0.676 120.228 119.600 -0.081 0.000 2.151 101 M HA 0.069 4.549 4.480 0.000 0.000 0.349 101 M C 1.479 177.755 176.300 -0.040 0.000 1.284 101 M CA -0.125 55.151 55.300 -0.040 0.000 1.173 101 M CB 0.915 33.500 32.600 -0.025 0.000 1.469 101 M HN 0.005 nan 8.290 nan 0.000 0.439 102 Q N 1.373 121.161 119.800 -0.021 0.000 2.119 102 Q HA -0.135 4.205 4.340 0.000 0.000 0.201 102 Q C 0.967 176.957 176.000 -0.017 0.000 0.972 102 Q CA 1.680 57.475 55.803 -0.013 0.000 0.847 102 Q CB 0.115 28.853 28.738 -0.001 0.000 0.903 102 Q HN 0.700 nan 8.270 nan 0.000 0.433 103 D N 0.435 120.825 120.400 -0.016 0.000 2.104 103 D HA -0.110 4.530 4.640 0.000 0.000 0.194 103 D C 1.998 178.257 176.300 -0.069 0.000 0.994 103 D CA 0.858 54.843 54.000 -0.025 0.000 0.830 103 D CB -0.206 40.592 40.800 -0.004 0.000 0.959 103 D HN 0.229 nan 8.370 nan 0.000 0.452 104 I N 0.466 120.972 120.570 -0.106 0.000 2.226 104 I HA -0.221 3.949 4.170 0.000 0.000 0.245 104 I C 2.357 178.381 176.117 -0.154 0.000 1.100 104 I CA 0.599 61.800 61.300 -0.166 0.000 1.374 104 I CB -0.183 37.691 38.000 -0.210 0.000 1.057 104 I HN -0.013 nan 8.210 nan 0.000 0.413 105 I N 0.566 121.057 120.570 -0.130 0.000 2.118 105 I HA -0.354 3.816 4.170 0.000 0.000 0.241 105 I C 2.583 178.606 176.117 -0.156 0.000 1.070 105 I CA 1.893 63.091 61.300 -0.170 0.000 1.327 105 I CB -0.595 37.364 38.000 -0.069 0.000 1.034 105 I HN 0.263 nan 8.210 nan 0.000 0.405 106 T N 0.597 115.139 114.554 -0.020 0.000 2.708 106 T HA -0.170 4.180 4.350 0.000 0.000 0.266 106 T C 2.057 176.756 174.700 -0.001 0.000 1.037 106 T CA 1.436 63.565 62.100 0.047 0.000 1.146 106 T CB -0.435 68.452 68.868 0.032 0.000 0.865 106 T HN 0.496 nan 8.240 nan 0.000 0.435 107 A N 0.723 123.511 122.820 -0.053 0.000 1.917 107 A HA -0.188 4.132 4.320 0.000 0.000 0.219 107 A C 2.725 180.258 177.584 -0.085 0.000 1.182 107 A CA 1.842 53.838 52.037 -0.068 0.000 0.633 107 A CB -1.426 17.514 19.000 -0.100 0.000 0.819 107 A HN 0.648 nan 8.150 nan 0.000 0.448 108 C N -1.686 117.524 119.300 -0.150 0.000 2.429 108 C HA -0.064 4.396 4.460 0.000 0.000 0.277 108 C C 2.551 177.454 174.990 -0.145 0.000 1.262 108 C CA 1.116 60.023 59.018 -0.186 0.000 1.733 108 C CB -1.733 25.841 27.740 -0.276 0.000 2.010 108 C HN 0.769 nan 8.230 nan 0.000 0.483 109 H N 0.678 119.726 119.070 -0.036 0.000 2.353 109 H HA -0.051 4.505 4.556 -0.000 0.000 0.300 109 H C 2.401 177.714 175.328 -0.025 0.000 1.090 109 H CA 1.492 57.523 56.048 -0.028 0.000 1.327 109 H CB -0.150 29.596 29.762 -0.026 0.000 1.383 109 H HN 0.489 nan 8.280 nan 0.000 0.508 110 A N 0.765 123.636 122.820 0.086 0.000 1.908 110 A HA -0.176 4.144 4.320 0.000 0.000 0.218 110 A C 2.266 179.861 177.584 0.019 0.000 1.181 110 A CA 1.531 53.591 52.037 0.039 0.000 0.627 110 A CB -0.738 18.273 19.000 0.018 0.000 0.818 110 A HN 0.358 nan 8.150 nan 0.000 0.445 111 L N -0.534 120.690 121.223 0.001 0.000 2.093 111 L HA -0.098 4.242 4.340 0.000 0.000 0.208 111 L C 2.315 179.185 176.870 0.000 0.000 1.085 111 L CA 1.814 56.649 54.840 -0.009 0.000 0.755 111 L CB -0.231 41.811 42.059 -0.028 0.000 0.904 111 L HN 0.296 nan 8.230 nan 0.000 0.435 112 K N -1.164 119.242 120.400 0.011 0.000 2.148 112 K HA -0.049 4.271 4.320 0.000 0.000 0.204 112 K C 1.807 178.422 176.600 0.026 0.000 1.050 112 K CA 1.303 57.604 56.287 0.023 0.000 0.942 112 K CB -0.101 32.429 32.500 0.050 0.000 0.724 112 K HN 0.234 nan 8.250 nan 0.000 0.446 113 S N 1.163 116.881 115.700 0.031 0.000 2.660 113 S HA 0.064 4.534 4.470 0.000 0.000 0.228 113 S C 0.498 175.103 174.600 0.010 0.000 0.966 113 S CA 0.233 58.445 58.200 0.019 0.000 0.940 113 S CB -0.109 63.102 63.200 0.019 0.000 0.773 113 S HN 0.206 nan 8.310 nan 0.000 0.535 114 L N 2.592 123.819 121.223 0.007 0.000 2.462 114 L HA 0.265 4.605 4.340 0.000 0.000 0.283 114 L C 0.615 177.486 176.870 0.002 0.000 1.166 114 L CA -0.607 54.234 54.840 0.003 0.000 0.964 114 L CB -0.393 41.666 42.059 0.000 0.000 1.294 114 L HN 0.192 nan 8.230 nan 0.000 0.449 115 A N 0.000 122.821 122.820 0.001 0.000 2.254 115 A HA 0.000 4.320 4.320 0.000 0.000 0.244 115 A CA 0.000 52.037 52.037 0.000 0.000 0.836 115 A CB 0.000 19.000 19.000 0.000 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486