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 2qox_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN 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 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 N N 2.148 120.845 118.700 -0.006 0.000 2.022 2 N HA -0.016 4.724 4.740 -0.000 0.000 0.194 2 N C 1.916 177.419 175.510 -0.010 0.000 1.057 2 N CA 2.300 55.345 53.050 -0.008 0.000 0.849 2 N CB -0.539 37.945 38.487 -0.006 0.000 1.044 2 N HN 0.550 nan 8.380 nan 0.000 0.424 3 I N 1.023 121.588 120.570 -0.008 0.000 2.099 3 I HA -0.161 4.009 4.170 -0.000 0.000 0.239 3 I C 0.736 176.846 176.117 -0.012 0.000 1.066 3 I CA 1.057 62.351 61.300 -0.009 0.000 1.324 3 I CB -0.686 37.311 38.000 -0.006 0.000 1.037 3 I HN 0.147 nan 8.210 nan 0.000 0.401 4 I N 0.713 121.277 120.570 -0.009 0.000 3.524 4 I HA -0.115 4.055 4.170 -0.000 0.000 0.239 4 I C 1.860 177.964 176.117 -0.022 0.000 1.291 4 I CA 0.260 61.553 61.300 -0.010 0.000 1.048 4 I CB -0.081 37.920 38.000 0.001 0.000 1.528 4 I HN 0.327 nan 8.210 nan 0.000 0.814 5 K N 0.690 121.069 120.400 -0.035 0.000 6.035 5 K HA -0.305 4.015 4.320 -0.000 0.000 0.451 5 K C 1.547 178.110 176.600 -0.062 0.000 0.399 5 K CA 2.287 58.540 56.287 -0.057 0.000 1.899 5 K CB -1.169 31.306 32.500 -0.041 0.000 0.814 5 K HN 0.808 nan 8.250 nan 0.000 0.694 6 Q N 0.625 120.399 119.800 -0.043 0.000 2.364 6 Q HA -0.052 4.288 4.340 -0.000 0.000 0.207 6 Q C 1.897 177.870 176.000 -0.045 0.000 0.970 6 Q CA 1.283 57.061 55.803 -0.041 0.000 0.888 6 Q CB 0.066 28.787 28.738 -0.028 0.000 0.951 6 Q HN 0.439 nan 8.270 nan 0.000 0.469 7 L N 0.304 121.500 121.223 -0.044 0.000 2.307 7 L HA 0.027 4.367 4.340 -0.000 0.000 0.211 7 L C 2.013 178.844 176.870 -0.065 0.000 1.099 7 L CA 1.029 55.844 54.840 -0.042 0.000 0.816 7 L CB -0.094 41.950 42.059 -0.025 0.000 0.952 7 L HN 0.108 nan 8.230 nan 0.000 0.455 8 E N -0.281 119.864 120.200 -0.091 0.000 2.021 8 E HA -0.219 4.131 4.350 -0.000 0.000 0.189 8 E C 1.898 178.394 176.600 -0.174 0.000 0.980 8 E CA 1.054 57.362 56.400 -0.152 0.000 0.803 8 E CB -0.204 29.371 29.700 -0.209 0.000 0.766 8 E HN 0.594 nan 8.360 nan 0.000 0.449 9 Q N 1.232 120.942 119.800 -0.149 0.000 2.368 9 Q HA -0.196 4.144 4.340 -0.000 0.000 0.210 9 Q C 1.737 177.672 176.000 -0.108 0.000 0.982 9 Q CA 1.408 57.127 55.803 -0.141 0.000 0.884 9 Q CB -0.223 28.456 28.738 -0.100 0.000 0.933 9 Q HN 0.285 nan 8.270 nan 0.000 0.460 10 E N 0.429 120.576 120.200 -0.088 0.000 2.358 10 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 10 E C 1.773 178.334 176.600 -0.065 0.000 1.010 10 E CA 0.573 56.936 56.400 -0.063 0.000 0.856 10 E CB 0.265 29.936 29.700 -0.047 0.000 0.795 10 E HN 0.497 nan 8.360 nan 0.000 0.504 11 Q N -0.656 119.090 119.800 -0.090 0.000 2.431 11 Q HA 0.181 4.521 4.340 -0.000 0.000 0.244 11 Q C 0.210 176.146 176.000 -0.106 0.000 0.880 11 Q CA -0.273 55.481 55.803 -0.081 0.000 0.954 11 Q CB 0.519 29.213 28.738 -0.073 0.000 1.105 11 Q HN 0.243 nan 8.270 nan 0.000 0.558 12 M N 2.687 122.166 119.600 -0.203 0.000 2.235 12 M HA -0.097 4.383 4.480 -0.000 0.000 0.336 12 M C 0.341 176.598 176.300 -0.072 0.000 1.146 12 M CA 0.967 56.059 55.300 -0.347 0.000 1.018 12 M CB 0.205 32.490 32.600 -0.524 0.000 1.694 12 M HN -0.007 nan 8.290 nan 0.000 0.451 13 K N 2.748 123.279 120.400 0.218 0.000 2.240 13 K HA 0.347 4.667 4.320 -0.000 0.000 0.237 13 K C -0.355 176.327 176.600 0.136 0.000 1.027 13 K CA -0.770 55.606 56.287 0.148 0.000 0.937 13 K CB 1.015 33.572 32.500 0.095 0.000 1.171 13 K HN 0.706 nan 8.250 nan 0.000 0.479 14 Q N -0.503 119.325 119.800 0.047 0.000 2.103 14 Q HA 0.037 4.377 4.340 -0.000 0.000 0.219 14 Q C -0.634 175.365 176.000 -0.001 0.000 0.784 14 Q CA 0.020 55.842 55.803 0.031 0.000 1.014 14 Q CB 0.725 29.473 28.738 0.017 0.000 1.183 14 Q HN 0.710 nan 8.270 nan 0.000 0.469 15 D N 0.852 121.236 120.400 -0.027 0.000 2.352 15 D HA -0.003 4.637 4.640 -0.000 0.000 0.236 15 D C -0.286 175.972 176.300 -0.070 0.000 1.148 15 D CA -0.029 53.944 54.000 -0.044 0.000 0.844 15 D CB 0.570 41.337 40.800 -0.056 0.000 0.933 15 D HN 0.062 nan 8.370 nan 0.000 0.507 16 V N 0.072 119.938 119.914 -0.080 0.000 2.304 16 V HA 0.557 4.677 4.120 -0.000 0.000 0.269 16 V C -1.919 174.149 176.094 -0.043 0.000 1.036 16 V CA -1.493 60.739 62.300 -0.114 0.000 0.840 16 V CB 0.310 32.009 31.823 -0.207 0.000 1.036 16 V HN -0.004 nan 8.190 nan 0.000 0.466 17 P HA 0.234 nan 4.420 nan 0.000 0.276 17 P C 0.250 177.610 177.300 0.100 0.000 1.261 17 P CA -0.193 62.937 63.100 0.049 0.000 0.800 17 P CB 1.075 32.815 31.700 0.067 0.000 1.066 18 S N 0.428 116.194 115.700 0.110 0.000 2.626 18 S HA 0.047 4.517 4.470 -0.000 0.000 0.303 18 S C -0.214 174.543 174.600 0.262 0.000 1.256 18 S CA -0.171 58.114 58.200 0.141 0.000 1.069 18 S CB -1.063 62.192 63.200 0.091 0.000 0.807 18 S HN 0.357 nan 8.310 nan 0.000 0.500 19 F N 3.554 123.508 119.950 0.007 0.000 2.656 19 F HA 0.816 5.343 4.527 -0.000 0.000 0.394 19 F C 0.490 176.276 175.800 -0.024 0.000 1.168 19 F CA -1.303 56.685 58.000 -0.021 0.000 1.135 19 F CB 1.324 40.308 39.000 -0.026 0.000 1.480 19 F HN 0.658 nan 8.300 nan 0.000 0.500 20 R N 0.280 120.680 120.500 -0.167 0.000 3.791 20 R HA 0.106 4.446 4.340 -0.000 0.000 0.261 20 R C -2.640 173.495 176.300 -0.274 0.000 0.979 20 R CA -0.684 55.328 56.100 -0.146 0.000 1.020 20 R CB 0.945 31.174 30.300 -0.118 0.000 1.256 20 R HN 0.150 nan 8.270 nan 0.000 0.563 21 P HA -0.001 nan 4.420 nan 0.000 0.221 21 P C 0.794 178.006 177.300 -0.146 0.000 1.150 21 P CA 1.653 64.677 63.100 -0.128 0.000 0.800 21 P CB 0.263 31.947 31.700 -0.027 0.000 0.787 22 G N -0.042 108.682 108.800 -0.125 0.000 2.408 22 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.215 22 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.215 22 G C 0.373 175.180 174.900 -0.154 0.000 1.156 22 G CA 0.065 45.102 45.100 -0.105 0.000 0.793 22 G HN 0.206 nan 8.290 nan 0.000 0.535 23 D N 0.282 120.547 120.400 -0.225 0.000 2.383 23 D HA 0.120 4.760 4.640 -0.000 0.000 0.233 23 D C 1.833 177.979 176.300 -0.256 0.000 1.233 23 D CA 1.148 54.992 54.000 -0.258 0.000 0.881 23 D CB 0.784 41.344 40.800 -0.399 0.000 1.212 23 D HN 0.273 nan 8.370 nan 0.000 0.467 24 T N -2.726 111.715 114.554 -0.188 0.000 3.046 24 T HA 0.214 4.564 4.350 -0.000 0.000 0.242 24 T C 1.065 175.697 174.700 -0.114 0.000 1.018 24 T CA 0.523 62.543 62.100 -0.134 0.000 1.131 24 T CB -0.497 68.322 68.868 -0.081 0.000 0.904 24 T HN 0.866 nan 8.240 nan 0.000 0.459 25 V N -0.224 119.635 119.914 -0.093 0.000 3.760 25 V HA -0.178 3.942 4.120 -0.000 0.000 0.535 25 V C -0.577 175.563 176.094 0.076 0.000 0.682 25 V CA 0.336 62.644 62.300 0.013 0.000 2.097 25 V CB -0.787 31.069 31.823 0.054 0.000 2.497 25 V HN 0.953 nan 8.190 nan 0.000 0.518 26 E N 1.824 122.099 120.200 0.125 0.000 2.923 26 E HA 0.587 4.937 4.350 -0.000 0.000 0.266 26 E C -0.506 176.182 176.600 0.147 0.000 1.157 26 E CA -0.582 55.891 56.400 0.123 0.000 0.795 26 E CB 1.463 31.206 29.700 0.072 0.000 1.454 26 E HN 1.052 nan 8.360 nan 0.000 0.386 27 V N 3.559 123.601 119.914 0.214 0.000 2.763 27 V HA 0.028 4.148 4.120 -0.000 0.000 0.306 27 V C 0.251 176.362 176.094 0.027 0.000 1.059 27 V CA 0.514 62.869 62.300 0.091 0.000 1.138 27 V CB 0.636 32.453 31.823 -0.010 0.000 0.940 27 V HN 0.480 nan 8.190 nan 0.000 0.489 28 K N 4.424 124.781 120.400 -0.072 0.000 2.604 28 K HA 0.610 4.930 4.320 -0.000 0.000 0.247 28 K C -0.867 175.673 176.600 -0.100 0.000 0.956 28 K CA -0.496 55.776 56.287 -0.026 0.000 0.896 28 K CB 2.029 34.540 32.500 0.017 0.000 1.131 28 K HN 0.567 nan 8.250 nan 0.000 0.440 29 V N -1.538 118.339 119.914 -0.062 0.000 3.166 29 V HA 0.591 4.711 4.120 -0.000 0.000 0.317 29 V C 0.004 176.194 176.094 0.161 0.000 1.136 29 V CA -1.083 61.169 62.300 -0.079 0.000 1.035 29 V CB 1.191 32.932 31.823 -0.137 0.000 1.110 29 V HN 0.562 nan 8.190 nan 0.000 0.450 30 W N -0.303 120.979 121.300 -0.030 0.000 1.738 30 W HA 0.678 5.338 4.660 -0.000 0.000 0.433 30 W C 1.234 177.759 176.519 0.010 0.000 1.942 30 W CA 0.303 57.643 57.345 -0.009 0.000 2.155 30 W CB 0.592 30.044 29.460 -0.013 0.000 1.489 30 W HN 0.500 nan 8.180 nan 0.000 0.768 31 V N -1.318 118.748 119.914 0.253 0.000 3.093 31 V HA -0.003 4.117 4.120 -0.000 0.000 0.251 31 V C 0.962 177.108 176.094 0.087 0.000 1.719 31 V CA 1.055 63.440 62.300 0.141 0.000 1.026 31 V CB -0.270 31.614 31.823 0.102 0.000 0.926 31 V HN 0.468 nan 8.190 nan 0.000 0.396 32 V N -0.482 119.454 119.914 0.037 0.000 0.473 32 V HA -0.389 3.731 4.120 -0.000 0.000 0.092 32 V C 1.052 177.136 176.094 -0.018 0.000 2.433 32 V CA 2.949 65.243 62.300 -0.010 0.000 3.661 32 V CB -1.500 30.340 31.823 0.029 0.000 0.941 32 V HN 1.008 nan 8.190 nan 0.000 0.987 33 E N -1.600 118.605 120.200 0.008 0.000 3.611 33 E HA -0.210 4.140 4.350 -0.000 0.000 0.238 33 E C 0.942 177.541 176.600 -0.002 0.000 1.468 33 E CA 2.211 58.614 56.400 0.005 0.000 2.235 33 E CB -1.616 28.081 29.700 -0.004 0.000 2.090 33 E HN 1.020 nan 8.360 nan 0.000 0.483 34 G N -1.429 107.368 108.800 -0.006 0.000 2.605 34 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.215 34 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.215 34 G C 1.113 176.003 174.900 -0.016 0.000 1.279 34 G CA 1.195 46.291 45.100 -0.007 0.000 0.831 34 G HN 0.366 nan 8.290 nan 0.000 0.560 35 S N 0.325 116.011 115.700 -0.022 0.000 2.512 35 S HA 0.223 4.693 4.470 -0.000 0.000 0.216 35 S C 1.143 175.716 174.600 -0.046 0.000 1.006 35 S CA -0.290 57.892 58.200 -0.031 0.000 0.915 35 S CB 0.379 63.563 63.200 -0.025 0.000 0.824 35 S HN 0.228 nan 8.310 nan 0.000 0.497 36 K N 2.757 123.130 120.400 -0.045 0.000 2.916 36 K HA 0.198 4.518 4.320 -0.000 0.000 0.320 36 K C 0.613 177.154 176.600 -0.098 0.000 1.032 36 K CA 0.093 56.343 56.287 -0.061 0.000 1.074 36 K CB -0.062 32.412 32.500 -0.043 0.000 1.192 36 K HN 0.348 nan 8.250 nan 0.000 0.468 37 K N -1.001 119.326 120.400 -0.122 0.000 2.657 37 K HA 0.018 4.338 4.320 -0.000 0.000 0.126 37 K C -0.144 176.327 176.600 -0.216 0.000 1.333 37 K CA -0.262 55.898 56.287 -0.213 0.000 1.072 37 K CB -0.503 31.798 32.500 -0.331 0.000 1.240 37 K HN 0.499 nan 8.250 nan 0.000 0.388 38 R N 1.220 121.659 120.500 -0.102 0.000 2.740 38 R HA 0.060 4.400 4.340 -0.000 0.000 0.263 38 R C -0.715 175.590 176.300 0.009 0.000 0.997 38 R CA -0.174 55.897 56.100 -0.047 0.000 1.108 38 R CB 0.151 30.446 30.300 -0.008 0.000 0.969 38 R HN 0.002 nan 8.270 nan 0.000 0.431 39 L N 2.176 123.436 121.223 0.061 0.000 2.257 39 L HA 0.226 4.566 4.340 -0.000 0.000 0.290 39 L C 0.407 177.353 176.870 0.126 0.000 1.044 39 L CA 0.142 55.079 54.840 0.162 0.000 0.810 39 L CB 1.189 43.364 42.059 0.193 0.000 1.193 39 L HN 0.652 nan 8.230 nan 0.000 0.425 40 Q N 2.373 122.259 119.800 0.144 0.000 2.261 40 Q HA 0.691 5.031 4.340 -0.000 0.000 0.252 40 Q C -0.717 175.370 176.000 0.146 0.000 0.915 40 Q CA -0.610 55.275 55.803 0.137 0.000 0.915 40 Q CB 1.338 30.171 28.738 0.159 0.000 1.204 40 Q HN 0.752 nan 8.270 nan 0.000 0.421 41 A N 4.091 126.996 122.820 0.140 0.000 2.276 41 A HA 0.462 4.782 4.320 -0.000 0.000 0.316 41 A C -1.382 176.331 177.584 0.214 0.000 1.229 41 A CA -0.472 51.651 52.037 0.144 0.000 0.851 41 A CB 0.249 19.301 19.000 0.087 0.000 1.165 41 A HN 0.788 nan 8.150 nan 0.000 0.513 42 F N 2.595 122.611 119.950 0.110 0.000 2.449 42 F HA 0.277 4.804 4.527 0.000 0.000 0.329 42 F C 0.474 176.370 175.800 0.161 0.000 1.245 42 F CA -0.347 57.753 58.000 0.167 0.000 1.193 42 F CB 0.559 39.748 39.000 0.316 0.000 1.425 42 F HN 0.620 nan 8.300 nan 0.000 0.544 43 E N 2.397 122.602 120.200 0.009 0.000 2.265 43 E HA 0.417 4.767 4.350 -0.000 0.000 0.272 43 E C -0.039 176.503 176.600 -0.096 0.000 1.067 43 E CA 0.328 56.734 56.400 0.009 0.000 0.900 43 E CB 1.014 30.704 29.700 -0.017 0.000 1.017 43 E HN 0.781 nan 8.360 nan 0.000 0.431 44 G N 2.355 111.163 108.800 0.013 0.000 3.187 44 G HA2 0.506 4.466 3.960 -0.000 0.000 0.175 44 G HA3 0.506 4.466 3.960 -0.000 0.000 0.175 44 G C -1.166 173.723 174.900 -0.018 0.000 1.112 44 G CA -0.198 44.886 45.100 -0.026 0.000 0.821 44 G HN 0.350 nan 8.290 nan 0.000 0.636 45 V N 1.174 121.078 119.914 -0.018 0.000 2.655 45 V HA 0.434 4.554 4.120 -0.000 0.000 0.301 45 V C 0.124 176.162 176.094 -0.094 0.000 1.082 45 V CA -0.790 61.464 62.300 -0.078 0.000 0.899 45 V CB 1.314 33.083 31.823 -0.091 0.000 1.014 45 V HN 0.968 nan 8.190 nan 0.000 0.429 46 V N 4.184 123.997 119.914 -0.168 0.000 2.740 46 V HA 0.417 4.537 4.120 -0.000 0.000 0.303 46 V C 0.840 176.844 176.094 -0.150 0.000 1.054 46 V CA 0.552 62.742 62.300 -0.184 0.000 1.106 46 V CB 0.386 32.001 31.823 -0.346 0.000 0.957 46 V HN 0.875 nan 8.190 nan 0.000 0.486 47 I N 1.074 121.563 120.570 -0.135 0.000 3.878 47 I HA 0.664 4.834 4.170 -0.000 0.000 0.273 47 I C 1.191 177.243 176.117 -0.108 0.000 1.165 47 I CA 0.402 61.609 61.300 -0.155 0.000 1.360 47 I CB 0.073 37.910 38.000 -0.271 0.000 1.539 47 I HN 0.709 nan 8.210 nan 0.000 0.447 48 A N 1.595 124.348 122.820 -0.111 0.000 2.717 48 A HA 0.865 5.185 4.320 -0.000 0.000 0.262 48 A C -0.509 177.126 177.584 0.085 0.000 1.483 48 A CA -0.501 51.551 52.037 0.026 0.000 0.889 48 A CB 1.350 20.369 19.000 0.032 0.000 1.604 48 A HN 0.372 nan 8.150 nan 0.000 0.523 49 I N -2.378 118.281 120.570 0.148 0.000 2.897 49 I HA 0.266 4.436 4.170 -0.000 0.000 0.299 49 I C 0.651 176.892 176.117 0.207 0.000 1.527 49 I CA -0.837 60.579 61.300 0.193 0.000 0.979 49 I CB 1.650 39.752 38.000 0.171 0.000 1.360 49 I HN 0.988 nan 8.210 nan 0.000 0.495 50 R N 3.033 123.685 120.500 0.253 0.000 1.730 50 R HA 0.246 4.586 4.340 -0.000 0.000 0.133 50 R C -0.035 176.357 176.300 0.153 0.000 0.773 50 R CA 0.531 56.753 56.100 0.204 0.000 1.633 50 R CB -0.496 29.928 30.300 0.207 0.000 0.594 50 R HN 0.655 nan 8.270 nan 0.000 0.666 51 N N 1.139 119.922 118.700 0.138 0.000 2.681 51 N HA -0.119 4.621 4.740 -0.000 0.000 0.259 51 N C -1.053 174.512 175.510 0.093 0.000 1.066 51 N CA 0.704 53.819 53.050 0.109 0.000 0.717 51 N CB -0.303 38.246 38.487 0.103 0.000 0.885 51 N HN 0.442 nan 8.380 nan 0.000 0.547 52 R N -0.077 120.479 120.500 0.092 0.000 2.568 52 R HA 0.342 4.682 4.340 -0.000 0.000 0.232 52 R C 1.011 177.338 176.300 0.046 0.000 1.412 52 R CA 0.258 56.408 56.100 0.083 0.000 1.492 52 R CB 0.085 30.454 30.300 0.116 0.000 1.441 52 R HN 0.552 nan 8.270 nan 0.000 0.768 53 G N 0.898 109.695 108.800 -0.006 0.000 2.641 53 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.254 53 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.254 53 G C 0.902 175.684 174.900 -0.197 0.000 1.315 53 G CA 0.041 45.071 45.100 -0.116 0.000 0.907 53 G HN 0.345 nan 8.290 nan 0.000 0.572 54 L N 0.713 121.690 121.223 -0.409 0.000 2.085 54 L HA -0.114 4.226 4.340 -0.000 0.000 0.218 54 L C 1.788 178.537 176.870 -0.201 0.000 1.080 54 L CA 2.738 57.291 54.840 -0.478 0.000 0.776 54 L CB -0.917 40.829 42.059 -0.522 0.000 0.891 54 L HN 0.689 nan 8.230 nan 0.000 0.437 55 H N 0.404 119.483 119.070 0.015 0.000 3.017 55 H HA 0.383 4.939 4.556 -0.000 0.000 0.276 55 H C -0.150 175.220 175.328 0.070 0.000 1.062 55 H CA 0.029 56.099 56.048 0.037 0.000 1.486 55 H CB 0.039 29.811 29.762 0.017 0.000 1.507 55 H HN 0.177 nan 8.280 nan 0.000 0.508 56 S N 1.972 117.768 115.700 0.159 0.000 2.647 56 S HA 0.579 5.049 4.470 -0.000 0.000 0.300 56 S C 0.227 174.864 174.600 0.062 0.000 1.129 56 S CA -0.737 57.529 58.200 0.109 0.000 1.029 56 S CB 1.942 65.183 63.200 0.069 0.000 1.007 56 S HN 0.844 nan 8.310 nan 0.000 0.484 57 A N 2.232 125.133 122.820 0.135 0.000 2.246 57 A HA 0.910 5.230 4.320 -0.000 0.000 0.291 57 A C -0.215 177.608 177.584 0.398 0.000 1.103 57 A CA -0.258 51.880 52.037 0.168 0.000 0.844 57 A CB 0.449 19.538 19.000 0.149 0.000 1.136 57 A HN 0.853 nan 8.150 nan 0.000 0.500 58 F N -1.381 118.617 119.950 0.080 0.000 1.901 58 F HA 0.153 4.680 4.527 -0.000 0.000 0.239 58 F C 0.113 175.960 175.800 0.078 0.000 1.133 58 F CA 0.630 58.717 58.000 0.146 0.000 1.271 58 F CB 0.365 39.519 39.000 0.258 0.000 1.652 58 F HN 0.562 nan 8.300 nan 0.000 0.543 59 T N 1.932 116.582 114.554 0.159 0.000 0.957 59 T HA -0.074 4.276 4.350 -0.000 0.000 0.730 59 T C -0.940 173.753 174.700 -0.011 0.000 0.983 59 T CA -0.287 61.805 62.100 -0.014 0.000 3.858 59 T CB -1.521 67.317 68.868 -0.051 0.000 2.186 59 T HN 0.094 nan 8.240 nan 0.000 0.390 60 V N 4.279 124.185 119.914 -0.012 0.000 2.482 60 V HA 0.507 4.627 4.120 -0.000 0.000 0.295 60 V C 0.518 176.684 176.094 0.120 0.000 1.026 60 V CA -1.027 61.326 62.300 0.089 0.000 0.856 60 V CB 2.001 33.998 31.823 0.291 0.000 1.001 60 V HN 0.689 nan 8.190 nan 0.000 0.424 61 R N 2.962 123.477 120.500 0.025 0.000 2.490 61 R HA 0.358 4.698 4.340 -0.000 0.000 0.280 61 R C 0.541 176.848 176.300 0.012 0.000 1.077 61 R CA 0.102 56.203 56.100 0.003 0.000 1.065 61 R CB 1.151 31.409 30.300 -0.069 0.000 1.003 61 R HN 0.819 nan 8.270 nan 0.000 0.470 62 K N 1.943 122.339 120.400 -0.007 0.000 2.625 62 K HA 0.223 4.543 4.320 -0.000 0.000 0.202 62 K C -0.152 176.391 176.600 -0.096 0.000 1.412 62 K CA -0.137 56.083 56.287 -0.111 0.000 0.989 62 K CB 0.553 32.882 32.500 -0.285 0.000 1.682 62 K HN 0.555 nan 8.250 nan 0.000 0.496 63 I N 2.596 123.133 120.570 -0.055 0.000 7.706 63 I HA -0.296 3.874 4.170 -0.000 0.000 0.126 63 I C -0.036 176.044 176.117 -0.061 0.000 1.832 63 I CA -0.208 61.065 61.300 -0.045 0.000 2.069 63 I CB -0.875 37.097 38.000 -0.045 0.000 3.675 63 I HN 0.320 nan 8.210 nan 0.000 0.179 64 S N 3.160 118.826 115.700 -0.056 0.000 2.479 64 S HA 0.080 4.550 4.470 -0.000 0.000 0.157 64 S C 0.701 175.281 174.600 -0.034 0.000 1.101 64 S CA 0.429 58.593 58.200 -0.060 0.000 1.696 64 S CB 0.017 63.182 63.200 -0.059 0.000 0.580 64 S HN 0.746 nan 8.310 nan 0.000 0.407 65 N N 2.019 120.708 118.700 -0.020 0.000 2.814 65 N HA 0.353 5.093 4.740 -0.000 0.000 0.304 65 N C 0.692 176.197 175.510 -0.009 0.000 1.211 65 N CA 0.547 53.590 53.050 -0.011 0.000 1.158 65 N CB -0.742 37.744 38.487 -0.002 0.000 1.458 65 N HN 0.709 nan 8.380 nan 0.000 0.519 66 G N -0.383 108.409 108.800 -0.014 0.000 2.200 66 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.268 66 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.268 66 G C -0.068 174.827 174.900 -0.008 0.000 0.986 66 G CA 0.349 45.442 45.100 -0.011 0.000 0.677 66 G HN 0.483 nan 8.290 nan 0.000 0.532 67 E N -0.302 119.893 120.200 -0.007 0.000 2.266 67 E HA 0.562 4.912 4.350 -0.000 0.000 0.268 67 E C 0.373 176.971 176.600 -0.003 0.000 0.879 67 E CA 0.006 56.404 56.400 -0.002 0.000 0.762 67 E CB 1.578 31.282 29.700 0.006 0.000 1.199 67 E HN 0.376 nan 8.360 nan 0.000 0.422 68 G N 0.838 109.637 108.800 -0.001 0.000 2.353 68 G HA2 0.493 4.453 3.960 -0.000 0.000 0.284 68 G HA3 0.493 4.453 3.960 -0.000 0.000 0.284 68 G C -0.250 174.662 174.900 0.019 0.000 1.172 68 G CA -0.324 44.776 45.100 -0.001 0.000 0.854 68 G HN 0.225 nan 8.290 nan 0.000 0.485 69 V N -0.142 119.797 119.914 0.041 0.000 2.925 69 V HA 0.872 4.992 4.120 -0.000 0.000 0.311 69 V C -0.787 175.385 176.094 0.131 0.000 1.104 69 V CA -1.178 61.178 62.300 0.092 0.000 0.954 69 V CB 2.079 33.998 31.823 0.161 0.000 1.022 69 V HN 0.771 nan 8.190 nan 0.000 0.427 70 E N 1.837 122.088 120.200 0.085 0.000 2.367 70 E HA 0.720 5.070 4.350 -0.000 0.000 0.273 70 E C -1.327 175.202 176.600 -0.119 0.000 0.903 70 E CA -1.007 55.412 56.400 0.031 0.000 0.764 70 E CB 3.306 32.984 29.700 -0.037 0.000 1.252 70 E HN 0.755 nan 8.360 nan 0.000 0.446 71 R N 1.111 121.441 120.500 -0.284 0.000 2.533 71 R HA 0.286 4.626 4.340 -0.000 0.000 0.288 71 R C -1.345 174.576 176.300 -0.631 0.000 1.039 71 R CA -0.531 55.187 56.100 -0.637 0.000 0.909 71 R CB 1.560 31.080 30.300 -1.301 0.000 1.195 71 R HN 0.381 nan 8.270 nan 0.000 0.438 72 V N 2.372 122.022 119.914 -0.441 0.000 2.258 72 V HA 0.465 4.585 4.120 -0.000 0.000 0.258 72 V C -0.224 175.742 176.094 -0.215 0.000 1.121 72 V CA -0.735 61.430 62.300 -0.225 0.000 0.942 72 V CB -0.519 31.250 31.823 -0.090 0.000 1.170 72 V HN 0.425 nan 8.190 nan 0.000 0.487 73 F N 2.344 122.289 119.950 -0.008 0.000 2.506 73 F HA 0.363 4.890 4.527 -0.000 0.000 0.351 73 F C 1.344 176.981 175.800 -0.271 0.000 1.136 73 F CA -0.148 57.733 58.000 -0.197 0.000 1.298 73 F CB 0.660 39.442 39.000 -0.362 0.000 1.145 73 F HN 0.420 nan 8.300 nan 0.000 0.593 74 Q N 2.534 122.306 119.800 -0.047 0.000 2.823 74 Q HA 0.111 4.451 4.340 -0.000 0.000 0.370 74 Q C 1.265 177.137 176.000 -0.213 0.000 1.110 74 Q CA 0.038 55.787 55.803 -0.090 0.000 0.990 74 Q CB -0.285 28.435 28.738 -0.030 0.000 1.383 74 Q HN 0.916 nan 8.270 nan 0.000 0.430 75 T N 0.356 114.626 114.554 -0.474 0.000 2.005 75 T HA -0.286 4.064 4.350 -0.000 0.000 0.144 75 T C 0.786 175.200 174.700 -0.476 0.000 1.765 75 T CA 2.050 63.752 62.100 -0.664 0.000 0.863 75 T CB -0.796 67.691 68.868 -0.636 0.000 0.768 75 T HN 0.594 nan 8.240 nan 0.000 0.434 76 H N 2.342 121.281 119.070 -0.219 0.000 4.160 76 H HA 0.469 5.025 4.556 -0.000 0.000 0.191 76 H C 0.509 175.743 175.328 -0.156 0.000 1.546 76 H CA 0.443 56.389 56.048 -0.169 0.000 1.415 76 H CB -0.674 29.011 29.762 -0.129 0.000 1.703 76 H HN 0.323 nan 8.280 nan 0.000 0.771 77 S N 0.848 116.463 115.700 -0.142 0.000 2.569 77 S HA 0.323 4.793 4.470 -0.000 0.000 0.280 77 S C -1.891 172.564 174.600 -0.241 0.000 1.111 77 S CA -1.562 56.548 58.200 -0.150 0.000 0.887 77 S CB 2.179 65.293 63.200 -0.143 0.000 1.095 77 S HN -0.020 nan 8.310 nan 0.000 0.476 78 P HA -0.147 nan 4.420 nan 0.000 0.213 78 P C 1.839 178.741 177.300 -0.663 0.000 1.170 78 P CA 2.178 65.026 63.100 -0.419 0.000 0.902 78 P CB -0.328 31.159 31.700 -0.354 0.000 0.789 79 V N -2.224 117.358 119.914 -0.554 0.000 2.370 79 V HA -0.266 3.854 4.120 -0.000 0.000 0.252 79 V C 2.189 177.969 176.094 -0.522 0.000 1.068 79 V CA 2.225 64.197 62.300 -0.548 0.000 1.061 79 V CB -1.991 29.695 31.823 -0.227 0.000 0.656 79 V HN -0.007 nan 8.190 nan 0.000 0.455 80 V N 0.918 120.562 119.914 -0.450 0.000 2.380 80 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 80 V C 1.896 177.742 176.094 -0.413 0.000 1.063 80 V CA 2.789 64.804 62.300 -0.474 0.000 1.055 80 V CB -0.838 30.706 31.823 -0.465 0.000 0.657 80 V HN 1.087 nan 8.190 nan 0.000 0.455 81 D N -0.206 119.940 120.400 -0.424 0.000 4.049 81 D HA -0.252 4.388 4.640 -0.000 0.000 0.154 81 D C 0.752 176.934 176.300 -0.197 0.000 0.764 81 D CA 2.187 55.996 54.000 -0.318 0.000 1.058 81 D CB -1.251 39.378 40.800 -0.285 0.000 0.472 81 D HN 0.790 nan 8.370 nan 0.000 0.449 82 S N 0.162 115.786 115.700 -0.127 0.000 2.694 82 S HA 0.644 5.114 4.470 -0.000 0.000 0.278 82 S C 0.116 174.668 174.600 -0.080 0.000 1.152 82 S CA -0.194 57.961 58.200 -0.076 0.000 1.010 82 S CB 1.975 65.163 63.200 -0.021 0.000 1.104 82 S HN 1.007 nan 8.310 nan 0.000 0.547 83 I N 0.991 121.547 120.570 -0.022 0.000 2.743 83 I HA 0.310 4.480 4.170 -0.000 0.000 0.284 83 I C -0.785 175.382 176.117 0.083 0.000 1.596 83 I CA -0.021 61.300 61.300 0.036 0.000 1.066 83 I CB 1.360 39.381 38.000 0.035 0.000 1.473 83 I HN 1.050 nan 8.210 nan 0.000 0.428 84 S N 5.319 121.087 115.700 0.114 0.000 2.745 84 S HA 0.593 5.063 4.470 -0.000 0.000 0.292 84 S C 0.282 174.973 174.600 0.151 0.000 1.133 84 S CA 0.213 58.478 58.200 0.107 0.000 0.998 84 S CB 2.086 65.329 63.200 0.071 0.000 1.087 84 S HN 0.773 nan 8.310 nan 0.000 0.551 85 V N 1.068 121.040 119.914 0.098 0.000 3.379 85 V HA 0.252 4.372 4.120 -0.000 0.000 0.249 85 V C 1.473 177.566 176.094 -0.001 0.000 1.184 85 V CA 1.815 64.150 62.300 0.059 0.000 1.106 85 V CB -0.971 30.881 31.823 0.049 0.000 0.826 85 V HN 1.161 nan 8.190 nan 0.000 0.465 86 K N 1.249 121.658 120.400 0.014 0.000 11.238 86 K HA -0.320 4.000 4.320 -0.000 0.000 0.527 86 K C 0.789 177.378 176.600 -0.019 0.000 0.396 86 K CA 2.593 58.879 56.287 -0.002 0.000 1.912 86 K CB -0.970 31.525 32.500 -0.008 0.000 0.792 86 K HN 0.611 nan 8.250 nan 0.000 1.257 87 R N 0.846 121.322 120.500 -0.040 0.000 2.605 87 R HA 0.250 4.590 4.340 -0.000 0.000 0.291 87 R C -0.958 175.301 176.300 -0.069 0.000 1.226 87 R CA -0.612 55.462 56.100 -0.045 0.000 0.981 87 R CB 0.756 31.033 30.300 -0.038 0.000 1.215 87 R HN 0.407 nan 8.270 nan 0.000 0.428 88 R N 1.885 122.346 120.500 -0.064 0.000 2.707 88 R HA 0.603 4.943 4.340 -0.000 0.000 0.270 88 R C -0.008 176.254 176.300 -0.063 0.000 1.083 88 R CA -0.201 55.851 56.100 -0.079 0.000 1.182 88 R CB 0.761 31.026 30.300 -0.059 0.000 1.084 88 R HN 0.615 nan 8.270 nan 0.000 0.528 89 G N -0.891 107.871 108.800 -0.064 0.000 3.039 89 G HA2 0.584 4.544 3.960 -0.000 0.000 0.202 89 G HA3 0.584 4.544 3.960 -0.000 0.000 0.202 89 G C -1.724 173.158 174.900 -0.030 0.000 1.151 89 G CA -0.378 44.696 45.100 -0.044 0.000 0.836 89 G HN 0.758 nan 8.290 nan 0.000 0.598 90 A N -0.575 122.235 122.820 -0.018 0.000 2.375 90 A HA 0.658 4.978 4.320 -0.000 0.000 0.295 90 A C 0.337 177.928 177.584 0.011 0.000 1.066 90 A CA 0.137 52.171 52.037 -0.005 0.000 0.722 90 A CB 1.527 20.526 19.000 -0.002 0.000 1.206 90 A HN 1.761 nan 8.150 nan 0.000 0.435 91 V N 0.492 120.415 119.914 0.016 0.000 3.058 91 V HA 0.406 4.526 4.120 -0.000 0.000 0.233 91 V C 1.317 177.427 176.094 0.026 0.000 1.255 91 V CA 1.084 63.410 62.300 0.044 0.000 1.267 91 V CB -0.869 30.985 31.823 0.052 0.000 1.049 91 V HN 1.277 nan 8.190 nan 0.000 0.486 92 R N -0.127 120.380 120.500 0.011 0.000 3.922 92 R HA -0.208 4.132 4.340 -0.000 0.000 0.447 92 R C -0.096 176.202 176.300 -0.004 0.000 1.035 92 R CA 1.722 57.821 56.100 -0.002 0.000 1.289 92 R CB -1.028 29.263 30.300 -0.015 0.000 1.906 92 R HN 0.568 nan 8.270 nan 0.000 0.540 93 K N -1.555 118.854 120.400 0.015 0.000 2.435 93 K HA 0.631 4.951 4.320 -0.000 0.000 0.251 93 K C 0.041 176.676 176.600 0.060 0.000 0.954 93 K CA 0.181 56.484 56.287 0.026 0.000 0.820 93 K CB 1.785 34.295 32.500 0.016 0.000 1.292 93 K HN 0.112 nan 8.250 nan 0.000 0.436 94 A N 1.696 124.557 122.820 0.068 0.000 2.195 94 A HA 0.189 4.509 4.320 -0.000 0.000 0.210 94 A C -0.211 177.450 177.584 0.128 0.000 1.165 94 A CA 0.850 52.937 52.037 0.082 0.000 0.806 94 A CB 0.053 19.096 19.000 0.073 0.000 0.847 94 A HN 0.346 nan 8.150 nan 0.000 0.482 95 K N -0.500 120.002 120.400 0.171 0.000 2.463 95 K HA 0.585 4.905 4.320 -0.000 0.000 0.255 95 K C -0.708 176.100 176.600 0.347 0.000 0.942 95 K CA -0.266 56.195 56.287 0.290 0.000 0.814 95 K CB 1.579 34.289 32.500 0.351 0.000 1.122 95 K HN 0.000 nan 8.250 nan 0.000 0.425 96 L N 3.711 125.082 121.223 0.246 0.000 2.848 96 L HA 0.245 4.585 4.340 -0.000 0.000 0.240 96 L C 0.297 177.183 176.870 0.026 0.000 1.232 96 L CA 0.244 55.194 54.840 0.183 0.000 1.031 96 L CB -0.672 41.367 42.059 -0.034 0.000 1.338 96 L HN 0.698 nan 8.230 nan 0.000 0.509 97 Y N -1.216 119.140 120.300 0.093 0.000 2.315 97 Y HA -0.335 4.215 4.550 -0.000 0.000 0.288 97 Y C 2.370 178.287 175.900 0.029 0.000 1.154 97 Y CA 1.908 60.032 58.100 0.041 0.000 1.229 97 Y CB -0.806 37.693 38.460 0.065 0.000 0.980 97 Y HN 0.498 nan 8.280 nan 0.000 0.540 98 Y N -1.822 118.569 120.300 0.150 0.000 2.242 98 Y HA -0.113 4.437 4.550 -0.000 0.000 0.291 98 Y C 1.895 177.821 175.900 0.044 0.000 1.137 98 Y CA 0.660 58.809 58.100 0.081 0.000 1.181 98 Y CB -0.928 37.567 38.460 0.058 0.000 0.989 98 Y HN 0.053 nan 8.280 nan 0.000 0.527 99 L N 1.060 121.604 121.223 -1.132 0.000 2.633 99 L HA -0.032 4.308 4.340 -0.000 0.000 0.235 99 L C 1.481 178.135 176.870 -0.359 0.000 1.163 99 L CA 0.970 55.278 54.840 -0.887 0.000 0.859 99 L CB -0.810 40.747 42.059 -0.837 0.000 0.973 99 L HN 0.324 nan 8.230 nan 0.000 0.451 100 R N 1.261 121.631 120.500 -0.218 0.000 1.369 100 R HA -0.131 4.209 4.340 -0.000 0.000 0.097 100 R C 0.228 176.480 176.300 -0.081 0.000 0.565 100 R CA 0.771 56.806 56.100 -0.108 0.000 1.907 100 R CB -0.414 29.870 30.300 -0.027 0.000 0.513 100 R HN 0.179 nan 8.270 nan 0.000 0.743 101 E N 1.499 121.679 120.200 -0.034 0.000 2.175 101 E HA -0.052 4.298 4.350 -0.000 0.000 0.247 101 E C 0.183 176.768 176.600 -0.024 0.000 1.259 101 E CA 0.506 56.894 56.400 -0.020 0.000 0.969 101 E CB 0.001 29.703 29.700 0.002 0.000 1.051 101 E HN 0.219 nan 8.360 nan 0.000 0.448 102 R N 1.330 121.806 120.500 -0.041 0.000 2.635 102 R HA 0.146 4.486 4.340 -0.000 0.000 0.241 102 R C 0.011 176.294 176.300 -0.027 0.000 0.941 102 R CA 0.537 56.615 56.100 -0.036 0.000 1.014 102 R CB -0.141 30.116 30.300 -0.072 0.000 1.517 102 R HN 0.566 nan 8.270 nan 0.000 0.594 103 T N -0.023 114.512 114.554 -0.032 0.000 0.541 103 T HA -0.202 4.148 4.350 -0.000 0.000 0.774 103 T C 0.743 175.427 174.700 -0.027 0.000 0.992 103 T CA 0.649 62.733 62.100 -0.026 0.000 4.077 103 T CB -1.029 67.830 68.868 -0.015 0.000 2.303 103 T HN 0.457 nan 8.240 nan 0.000 0.398 104 G N 0.173 108.960 108.800 -0.022 0.000 2.771 104 G HA2 0.303 4.263 3.960 -0.000 0.000 0.242 104 G HA3 0.303 4.263 3.960 -0.000 0.000 0.242 104 G C 0.839 175.729 174.900 -0.016 0.000 1.233 104 G CA 0.645 45.733 45.100 -0.021 0.000 0.858 104 G HN 1.000 nan 8.290 nan 0.000 0.591 105 K N -0.646 119.746 120.400 -0.015 0.000 11.046 105 K HA -0.374 3.946 4.320 -0.000 0.000 0.528 105 K C 2.359 178.956 176.600 -0.006 0.000 0.384 105 K CA 2.658 58.940 56.287 -0.009 0.000 1.939 105 K CB -1.916 30.581 32.500 -0.004 0.000 0.775 105 K HN 1.048 nan 8.250 nan 0.000 1.232 106 A N 1.085 123.903 122.820 -0.003 0.000 2.024 106 A HA 0.034 4.354 4.320 -0.000 0.000 0.220 106 A C 2.257 179.837 177.584 -0.008 0.000 1.164 106 A CA 2.996 55.037 52.037 0.006 0.000 0.643 106 A CB -0.528 18.478 19.000 0.011 0.000 0.806 106 A HN 0.684 nan 8.150 nan 0.000 0.451 107 A N -0.530 122.272 122.820 -0.030 0.000 2.209 107 A HA 0.054 4.374 4.320 -0.000 0.000 0.212 107 A C 1.265 178.822 177.584 -0.046 0.000 1.158 107 A CA -0.056 51.947 52.037 -0.057 0.000 0.742 107 A CB -0.253 18.710 19.000 -0.062 0.000 0.790 107 A HN 0.533 nan 8.150 nan 0.000 0.472 108 R N 0.534 121.020 120.500 -0.024 0.000 2.484 108 R HA 0.306 4.646 4.340 -0.000 0.000 0.293 108 R C -0.411 175.885 176.300 -0.007 0.000 1.023 108 R CA 0.356 56.446 56.100 -0.017 0.000 1.037 108 R CB 0.070 30.365 30.300 -0.009 0.000 0.951 108 R HN 0.586 nan 8.270 nan 0.000 0.418 109 I N -0.121 120.440 120.570 -0.014 0.000 2.411 109 I HA 0.388 4.558 4.170 -0.000 0.000 0.284 109 I C -0.619 175.494 176.117 -0.007 0.000 1.012 109 I CA -1.501 59.797 61.300 -0.003 0.000 1.119 109 I CB 1.694 39.684 38.000 -0.016 0.000 1.261 109 I HN 0.138 nan 8.210 nan 0.000 0.448 110 K N 4.540 124.941 120.400 0.002 0.000 2.543 110 K HA -0.047 4.273 4.320 -0.000 0.000 0.279 110 K C 0.357 176.950 176.600 -0.012 0.000 1.001 110 K CA 0.458 56.743 56.287 -0.004 0.000 1.088 110 K CB 0.330 32.831 32.500 0.001 0.000 0.863 110 K HN 0.735 nan 8.250 nan 0.000 0.488 111 E N 2.132 122.323 120.200 -0.015 0.000 2.470 111 E HA -0.051 4.299 4.350 -0.000 0.000 0.258 111 E C 0.888 177.476 176.600 -0.019 0.000 1.295 111 E CA -0.100 56.288 56.400 -0.021 0.000 1.032 111 E CB 0.226 29.915 29.700 -0.018 0.000 0.980 111 E HN 0.418 nan 8.360 nan 0.000 0.500 112 R N 0.044 120.531 120.500 -0.023 0.000 2.064 112 R HA -0.013 4.327 4.340 -0.000 0.000 0.228 112 R C 0.055 176.348 176.300 -0.012 0.000 1.144 112 R CA 1.160 57.248 56.100 -0.020 0.000 0.932 112 R CB -0.813 29.474 30.300 -0.023 0.000 0.833 112 R HN 0.629 nan 8.270 nan 0.000 0.429 113 L N 0.922 122.138 121.223 -0.011 0.000 3.052 113 L HA -0.236 4.104 4.340 -0.000 0.000 0.652 113 L C -1.409 175.458 176.870 -0.005 0.000 1.019 113 L CA 1.458 56.294 54.840 -0.007 0.000 1.317 113 L CB -1.133 40.922 42.059 -0.006 0.000 1.728 113 L HN 0.802 nan 8.230 nan 0.000 0.839 114 N N 0.000 118.698 118.700 -0.004 0.000 1.763 114 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 114 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 114 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667