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 1vt2_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 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.207 63.200 0.011 0.000 0.593 2 N N 1.435 120.137 118.700 0.002 0.000 2.515 2 N HA 0.176 4.916 4.740 0.000 0.000 0.191 2 N C 0.945 176.453 175.510 -0.003 0.000 1.182 2 N CA 0.461 53.510 53.050 -0.001 0.000 0.879 2 N CB 0.174 38.660 38.487 -0.002 0.000 0.984 2 N HN 0.564 nan 8.380 nan 0.000 0.453 3 I N -0.928 119.641 120.570 -0.000 0.000 4.323 3 I HA 0.235 4.405 4.170 0.000 0.000 0.328 3 I C 0.887 177.004 176.117 -0.000 0.000 1.310 3 I CA 0.348 61.647 61.300 -0.002 0.000 1.186 3 I CB 0.373 38.374 38.000 0.001 0.000 1.130 3 I HN -0.128 nan 8.210 nan 0.000 0.411 4 I N 1.058 121.632 120.570 0.006 0.000 3.749 4 I HA 0.059 4.229 4.170 0.000 0.000 0.314 4 I C 1.807 177.926 176.117 0.003 0.000 1.278 4 I CA 0.369 61.678 61.300 0.015 0.000 1.158 4 I CB -0.469 37.549 38.000 0.030 0.000 1.018 4 I HN 0.244 nan 8.210 nan 0.000 0.435 5 K N 0.529 120.923 120.400 -0.011 0.000 2.448 5 K HA 0.032 4.352 4.320 0.000 0.000 0.220 5 K C 1.936 178.514 176.600 -0.036 0.000 1.259 5 K CA -0.199 56.072 56.287 -0.027 0.000 0.810 5 K CB 0.016 32.505 32.500 -0.019 0.000 1.540 5 K HN -0.081 nan 8.250 nan 0.000 0.434 6 Q N 1.069 120.854 119.800 -0.025 0.000 2.217 6 Q HA -0.177 4.163 4.340 0.000 0.000 0.209 6 Q C 1.940 177.923 176.000 -0.029 0.000 0.988 6 Q CA 1.237 57.025 55.803 -0.025 0.000 0.878 6 Q CB -0.110 28.618 28.738 -0.016 0.000 0.909 6 Q HN 0.309 nan 8.270 nan 0.000 0.424 7 L N 0.730 121.937 121.223 -0.026 0.000 2.131 7 L HA -0.061 4.279 4.340 0.000 0.000 0.206 7 L C 1.944 178.785 176.870 -0.048 0.000 1.087 7 L CA 1.633 56.457 54.840 -0.027 0.000 0.767 7 L CB -0.636 41.415 42.059 -0.013 0.000 0.917 7 L HN 0.201 nan 8.230 nan 0.000 0.441 8 E N -0.724 119.435 120.200 -0.068 0.000 2.076 8 E HA -0.207 4.143 4.350 0.000 0.000 0.190 8 E C 1.780 178.290 176.600 -0.150 0.000 0.979 8 E CA 1.094 57.419 56.400 -0.124 0.000 0.807 8 E CB 0.094 29.698 29.700 -0.161 0.000 0.761 8 E HN 0.674 nan 8.360 nan 0.000 0.454 9 Q N 0.501 120.230 119.800 -0.118 0.000 2.403 9 Q HA 0.017 4.357 4.340 0.000 0.000 0.203 9 Q C 1.622 177.573 176.000 -0.081 0.000 0.932 9 Q CA 0.326 56.057 55.803 -0.119 0.000 0.945 9 Q CB 0.097 28.778 28.738 -0.095 0.000 1.045 9 Q HN 0.173 nan 8.270 nan 0.000 0.511 10 E N 1.449 121.611 120.200 -0.063 0.000 2.265 10 E HA -0.198 4.152 4.350 0.000 0.000 0.196 10 E C 1.288 177.862 176.600 -0.043 0.000 0.996 10 E CA 1.040 57.415 56.400 -0.042 0.000 0.832 10 E CB 0.216 29.898 29.700 -0.030 0.000 0.756 10 E HN 0.566 nan 8.360 nan 0.000 0.491 11 Q N -0.697 119.061 119.800 -0.069 0.000 2.217 11 Q HA 0.226 4.566 4.340 0.000 0.000 0.217 11 Q C -0.045 175.900 176.000 -0.091 0.000 0.844 11 Q CA -0.293 55.472 55.803 -0.063 0.000 0.957 11 Q CB 0.783 29.484 28.738 -0.062 0.000 1.127 11 Q HN 0.227 nan 8.270 nan 0.000 0.503 12 M N 3.551 123.064 119.600 -0.145 0.000 2.193 12 M HA 0.101 4.581 4.480 0.000 0.000 0.342 12 M C 0.333 176.621 176.300 -0.021 0.000 1.413 12 M CA -0.008 55.174 55.300 -0.197 0.000 1.191 12 M CB 0.289 32.707 32.600 -0.304 0.000 1.633 12 M HN 0.014 nan 8.290 nan 0.000 0.458 13 K N 3.988 124.441 120.400 0.088 0.000 2.185 13 K HA -0.002 4.318 4.320 0.000 0.000 0.245 13 K C -0.048 176.596 176.600 0.073 0.000 1.035 13 K CA 0.193 56.526 56.287 0.077 0.000 0.847 13 K CB 0.566 33.114 32.500 0.081 0.000 1.056 13 K HN 0.621 nan 8.250 nan 0.000 0.518 14 Q N -0.024 119.802 119.800 0.044 0.000 2.057 14 Q HA 0.099 4.439 4.340 0.000 0.000 0.216 14 Q C -0.506 175.506 176.000 0.021 0.000 0.788 14 Q CA -0.028 55.795 55.803 0.033 0.000 1.053 14 Q CB 0.762 29.511 28.738 0.018 0.000 1.210 14 Q HN 0.580 nan 8.270 nan 0.000 0.455 15 D N 0.264 120.674 120.400 0.016 0.000 2.354 15 D HA 0.026 4.666 4.640 0.000 0.000 0.209 15 D C 0.521 176.818 176.300 -0.007 0.000 1.015 15 D CA 0.248 54.247 54.000 -0.002 0.000 0.867 15 D CB 0.839 41.631 40.800 -0.013 0.000 0.933 15 D HN -0.068 nan 8.370 nan 0.000 0.520 16 V N 3.406 123.327 119.914 0.013 0.000 2.470 16 V HA 0.197 4.317 4.120 0.000 0.000 0.276 16 V C -1.609 174.518 176.094 0.054 0.000 1.040 16 V CA -1.031 61.289 62.300 0.033 0.000 1.008 16 V CB 0.576 32.428 31.823 0.049 0.000 0.990 16 V HN 0.077 nan 8.190 nan 0.000 0.477 17 P HA 0.353 nan 4.420 nan 0.000 0.284 17 P C -0.576 176.792 177.300 0.114 0.000 1.292 17 P CA -0.685 62.422 63.100 0.010 0.000 0.800 17 P CB 0.497 32.144 31.700 -0.088 0.000 1.188 18 S N -0.669 115.074 115.700 0.071 0.000 2.455 18 S HA 0.204 4.674 4.470 0.000 0.000 0.278 18 S C 0.702 175.395 174.600 0.155 0.000 1.216 18 S CA -0.382 57.896 58.200 0.130 0.000 1.055 18 S CB -0.761 62.470 63.200 0.051 0.000 0.939 18 S HN 0.296 nan 8.310 nan 0.000 0.494 19 F N 1.972 121.834 119.950 -0.146 0.000 2.094 19 F HA 0.211 4.738 4.527 0.000 0.000 0.291 19 F C 1.474 177.217 175.800 -0.094 0.000 1.109 19 F CA 0.423 58.324 58.000 -0.164 0.000 1.221 19 F CB -0.122 38.741 39.000 -0.229 0.000 1.014 19 F HN 0.653 nan 8.300 nan 0.000 0.473 20 R N 0.901 121.498 120.500 0.161 0.000 1.198 20 R HA -0.155 4.185 4.340 0.000 0.000 0.414 20 R C -3.149 173.201 176.300 0.082 0.000 1.352 20 R CA -0.243 55.905 56.100 0.079 0.000 1.314 20 R CB -1.303 29.024 30.300 0.045 0.000 3.677 20 R HN -0.016 nan 8.270 nan 0.000 0.487 21 P HA 0.198 nan 4.420 nan 0.000 0.264 21 P C 0.447 177.770 177.300 0.038 0.000 1.229 21 P CA 1.102 64.231 63.100 0.048 0.000 0.780 21 P CB 0.617 32.328 31.700 0.019 0.000 0.808 22 G N 2.636 111.460 108.800 0.040 0.000 2.173 22 G HA2 -0.120 3.840 3.960 0.000 0.000 0.142 22 G HA3 -0.120 3.840 3.960 0.000 0.000 0.142 22 G C -0.075 174.838 174.900 0.022 0.000 1.019 22 G CA -0.424 44.691 45.100 0.026 0.000 0.699 22 G HN 0.392 nan 8.290 nan 0.000 0.495 23 D N -0.086 120.327 120.400 0.023 0.000 2.311 23 D HA 0.627 5.267 4.640 0.000 0.000 0.278 23 D C 2.041 178.344 176.300 0.004 0.000 1.189 23 D CA 1.450 55.450 54.000 -0.001 0.000 1.117 23 D CB 0.004 40.784 40.800 -0.032 0.000 1.168 23 D HN 0.411 nan 8.370 nan 0.000 0.509 24 T N -3.584 110.960 114.554 -0.016 0.000 3.123 24 T HA 0.120 4.470 4.350 0.000 0.000 0.266 24 T C 0.130 174.830 174.700 -0.001 0.000 0.873 24 T CA 0.255 62.358 62.100 0.007 0.000 0.854 24 T CB -0.695 68.172 68.868 -0.001 0.000 1.254 24 T HN 0.488 nan 8.240 nan 0.000 0.570 25 V N 1.156 121.017 119.914 -0.088 0.000 4.901 25 V HA -0.165 3.955 4.120 0.000 0.000 0.392 25 V C 0.081 176.146 176.094 -0.049 0.000 1.006 25 V CA 0.369 62.570 62.300 -0.166 0.000 1.541 25 V CB -1.290 30.316 31.823 -0.361 0.000 1.687 25 V HN 0.785 nan 8.190 nan 0.000 0.464 26 E N 4.078 124.242 120.200 -0.060 0.000 2.316 26 E HA 0.525 4.875 4.350 0.000 0.000 0.275 26 E C -0.574 175.999 176.600 -0.045 0.000 1.029 26 E CA -0.645 55.755 56.400 -0.000 0.000 0.871 26 E CB 1.531 31.224 29.700 -0.011 0.000 1.022 26 E HN 0.817 nan 8.360 nan 0.000 0.418 27 V N 5.701 125.622 119.914 0.011 0.000 2.325 27 V HA 0.231 4.351 4.120 0.000 0.000 0.280 27 V C -0.309 175.744 176.094 -0.068 0.000 1.016 27 V CA -0.826 61.387 62.300 -0.145 0.000 0.818 27 V CB 1.211 32.756 31.823 -0.464 0.000 1.019 27 V HN 0.647 nan 8.190 nan 0.000 0.434 28 K N 3.260 123.617 120.400 -0.071 0.000 2.249 28 K HA 0.668 4.988 4.320 0.000 0.000 0.280 28 K C -0.408 176.160 176.600 -0.052 0.000 1.033 28 K CA -0.227 56.053 56.287 -0.011 0.000 0.946 28 K CB 1.639 34.141 32.500 0.002 0.000 1.005 28 K HN 0.654 nan 8.250 nan 0.000 0.469 29 V N -0.544 119.390 119.914 0.032 0.000 2.841 29 V HA 0.497 4.617 4.120 0.000 0.000 0.310 29 V C -0.798 175.400 176.094 0.173 0.000 1.090 29 V CA -1.274 61.041 62.300 0.024 0.000 0.930 29 V CB 0.923 32.797 31.823 0.085 0.000 1.014 29 V HN 0.641 nan 8.190 nan 0.000 0.425 30 W N 2.095 123.420 121.300 0.041 0.000 2.160 30 W HA 0.500 5.160 4.660 -0.000 0.000 0.352 30 W C 1.149 177.695 176.519 0.044 0.000 1.288 30 W CA 0.018 57.385 57.345 0.037 0.000 1.279 30 W CB 0.573 30.051 29.460 0.031 0.000 1.181 30 W HN 0.513 nan 8.180 nan 0.000 0.593 31 V N 1.336 121.408 119.914 0.262 0.000 3.193 31 V HA -0.053 4.067 4.120 0.000 0.000 0.237 31 V C 0.500 176.652 176.094 0.096 0.000 1.447 31 V CA 0.317 62.711 62.300 0.156 0.000 1.227 31 V CB -0.228 31.671 31.823 0.126 0.000 1.040 31 V HN 0.332 nan 8.190 nan 0.000 0.458 32 V N 2.388 122.333 119.914 0.053 0.000 5.791 32 V HA -0.293 3.827 4.120 0.000 0.000 0.241 32 V C 1.122 177.229 176.094 0.021 0.000 0.700 32 V CA 1.402 63.709 62.300 0.011 0.000 0.848 32 V CB -0.469 31.357 31.823 0.004 0.000 0.947 32 V HN 0.793 nan 8.190 nan 0.000 0.423 33 E N 4.003 124.213 120.200 0.017 0.000 1.996 33 E HA 0.116 4.466 4.350 0.000 0.000 0.197 33 E C 1.726 178.334 176.600 0.013 0.000 1.002 33 E CA 2.408 58.820 56.400 0.020 0.000 0.840 33 E CB -0.188 29.523 29.700 0.017 0.000 0.786 33 E HN 0.921 nan 8.360 nan 0.000 0.469 34 G N -2.846 105.957 108.800 0.005 0.000 2.453 34 G HA2 0.097 4.057 3.960 0.000 0.000 0.184 34 G HA3 0.097 4.057 3.960 0.000 0.000 0.184 34 G C 0.924 175.822 174.900 -0.004 0.000 1.342 34 G CA 0.481 45.583 45.100 0.003 0.000 0.771 34 G HN 0.215 nan 8.290 nan 0.000 0.956 35 S N -0.538 115.157 115.700 -0.008 0.000 2.551 35 S HA 0.192 4.662 4.470 0.000 0.000 0.276 35 S C -0.005 174.581 174.600 -0.024 0.000 1.051 35 S CA -0.364 57.827 58.200 -0.015 0.000 1.377 35 S CB 0.702 63.895 63.200 -0.012 0.000 1.208 35 S HN 0.490 nan 8.310 nan 0.000 0.656 36 K N 1.772 122.159 120.400 -0.022 0.000 2.345 36 K HA 0.619 4.939 4.320 0.000 0.000 0.255 36 K C -1.257 175.321 176.600 -0.037 0.000 0.934 36 K CA -0.807 55.462 56.287 -0.031 0.000 0.801 36 K CB 2.065 34.553 32.500 -0.019 0.000 1.137 36 K HN -0.111 nan 8.250 nan 0.000 0.424 37 K N 2.116 122.474 120.400 -0.071 0.000 2.098 37 K HA 0.434 4.754 4.320 0.000 0.000 0.244 37 K C -0.194 176.369 176.600 -0.062 0.000 1.014 37 K CA -0.775 55.455 56.287 -0.094 0.000 0.917 37 K CB 1.055 33.422 32.500 -0.221 0.000 1.072 37 K HN 0.898 nan 8.250 nan 0.000 0.477 38 R N -0.619 119.869 120.500 -0.019 0.000 3.110 38 R HA 0.224 4.564 4.340 0.000 0.000 0.287 38 R C -2.095 174.296 176.300 0.152 0.000 0.969 38 R CA -0.951 55.179 56.100 0.049 0.000 0.828 38 R CB -0.041 30.284 30.300 0.042 0.000 1.354 38 R HN 0.250 nan 8.270 nan 0.000 0.524 39 L N 1.089 122.405 121.223 0.156 0.000 2.334 39 L HA 0.540 4.880 4.340 0.000 0.000 0.275 39 L C -0.223 176.725 176.870 0.129 0.000 1.036 39 L CA -0.096 54.852 54.840 0.178 0.000 0.807 39 L CB 1.625 43.780 42.059 0.159 0.000 1.231 39 L HN 0.608 nan 8.230 nan 0.000 0.438 40 Q N 1.262 121.144 119.800 0.136 0.000 2.397 40 Q HA 0.794 5.134 4.340 0.000 0.000 0.275 40 Q C -1.199 174.890 176.000 0.148 0.000 1.090 40 Q CA -0.871 55.011 55.803 0.132 0.000 0.809 40 Q CB 2.364 31.191 28.738 0.149 0.000 1.362 40 Q HN 0.784 nan 8.270 nan 0.000 0.431 41 A N 1.976 124.878 122.820 0.136 0.000 2.272 41 A HA 0.660 4.980 4.320 0.000 0.000 0.275 41 A C -1.006 176.736 177.584 0.263 0.000 1.096 41 A CA -0.085 52.039 52.037 0.145 0.000 0.822 41 A CB 0.386 19.432 19.000 0.078 0.000 1.088 41 A HN 0.685 nan 8.150 nan 0.000 0.495 42 F N -0.238 119.755 119.950 0.072 0.000 3.366 42 F HA 0.195 4.722 4.527 0.000 0.000 0.445 42 F C -0.440 175.419 175.800 0.099 0.000 0.962 42 F CA -0.126 57.943 58.000 0.113 0.000 1.354 42 F CB 0.511 39.645 39.000 0.222 0.000 2.856 42 F HN 0.685 nan 8.300 nan 0.000 0.666 43 E N 2.256 122.507 120.200 0.084 0.000 1.932 43 E HA 0.457 4.807 4.350 0.000 0.000 0.275 43 E C 0.603 177.237 176.600 0.057 0.000 1.159 43 E CA -0.067 56.383 56.400 0.084 0.000 0.905 43 E CB 0.660 30.371 29.700 0.018 0.000 1.059 43 E HN 0.673 nan 8.360 nan 0.000 0.400 44 G N 1.714 110.642 108.800 0.214 0.000 3.039 44 G HA2 0.558 4.518 3.960 0.000 0.000 0.159 44 G HA3 0.558 4.518 3.960 0.000 0.000 0.159 44 G C -0.571 174.423 174.900 0.156 0.000 1.284 44 G CA -0.287 44.930 45.100 0.194 0.000 0.996 44 G HN 0.309 nan 8.290 nan 0.000 0.592 45 V N -0.835 119.177 119.914 0.164 0.000 3.040 45 V HA 0.453 4.573 4.120 0.000 0.000 0.312 45 V C -0.444 175.744 176.094 0.156 0.000 1.115 45 V CA -0.697 61.673 62.300 0.115 0.000 0.998 45 V CB 2.148 34.004 31.823 0.055 0.000 1.042 45 V HN 0.443 nan 8.190 nan 0.000 0.433 46 V N 4.482 124.477 119.914 0.136 0.000 2.408 46 V HA 0.274 4.394 4.120 0.000 0.000 0.267 46 V C 0.882 177.030 176.094 0.090 0.000 1.047 46 V CA 0.384 62.792 62.300 0.179 0.000 0.937 46 V CB 0.751 32.687 31.823 0.190 0.000 0.999 46 V HN 0.835 nan 8.190 nan 0.000 0.472 47 I N 2.138 122.752 120.570 0.074 0.000 4.338 47 I HA 0.642 4.812 4.170 0.000 0.000 0.315 47 I C 0.827 176.879 176.117 -0.108 0.000 1.262 47 I CA 0.059 61.337 61.300 -0.037 0.000 1.298 47 I CB 0.617 38.590 38.000 -0.046 0.000 1.257 47 I HN 0.488 nan 8.210 nan 0.000 0.444 48 A N 1.842 124.653 122.820 -0.015 0.000 2.343 48 A HA 0.747 5.067 4.320 0.000 0.000 0.316 48 A C -1.222 176.392 177.584 0.051 0.000 1.104 48 A CA -0.373 51.644 52.037 -0.033 0.000 0.768 48 A CB 1.686 20.702 19.000 0.027 0.000 1.213 48 A HN 0.263 nan 8.150 nan 0.000 0.456 49 I N 2.648 123.228 120.570 0.016 0.000 2.354 49 I HA 0.401 4.571 4.170 0.000 0.000 0.292 49 I C 1.139 177.259 176.117 0.006 0.000 0.989 49 I CA -0.698 60.613 61.300 0.018 0.000 1.188 49 I CB 1.210 39.202 38.000 -0.015 0.000 1.342 49 I HN 0.921 nan 8.210 nan 0.000 0.457 50 R N 5.130 125.626 120.500 -0.007 0.000 1.339 50 R HA -0.108 4.232 4.340 0.000 0.000 0.081 50 R C 0.021 176.319 176.300 -0.003 0.000 0.440 50 R CA 0.958 57.052 56.100 -0.010 0.000 1.983 50 R CB -0.497 29.759 30.300 -0.074 0.000 0.459 50 R HN 0.690 nan 8.270 nan 0.000 0.766 51 N N -0.255 118.440 118.700 -0.009 0.000 2.924 51 N HA -0.103 4.637 4.740 0.000 0.000 0.246 51 N C -1.123 174.413 175.510 0.043 0.000 1.120 51 N CA 0.499 53.554 53.050 0.008 0.000 0.691 51 N CB -0.448 38.036 38.487 -0.005 0.000 1.036 51 N HN 0.376 nan 8.380 nan 0.000 0.557 52 R N 0.164 120.711 120.500 0.079 0.000 2.782 52 R HA 0.447 4.787 4.340 0.000 0.000 0.293 52 R C 1.384 177.765 176.300 0.135 0.000 1.333 52 R CA 0.245 56.417 56.100 0.121 0.000 1.479 52 R CB -0.000 30.394 30.300 0.157 0.000 1.306 52 R HN 0.444 nan 8.270 nan 0.000 0.654 53 G N 1.198 110.039 108.800 0.069 0.000 2.622 53 G HA2 -0.417 3.543 3.960 0.000 0.000 0.307 53 G HA3 -0.417 3.543 3.960 0.000 0.000 0.307 53 G C 0.874 175.742 174.900 -0.054 0.000 1.226 53 G CA 0.496 45.590 45.100 -0.010 0.000 0.997 53 G HN 0.435 nan 8.290 nan 0.000 0.551 54 L N 0.806 121.827 121.223 -0.336 0.000 2.362 54 L HA 0.142 4.482 4.340 0.000 0.000 0.219 54 L C 2.446 179.247 176.870 -0.114 0.000 1.134 54 L CA 2.622 57.174 54.840 -0.480 0.000 0.807 54 L CB -0.407 41.315 42.059 -0.562 0.000 0.927 54 L HN 0.622 nan 8.230 nan 0.000 0.447 55 H N -1.457 117.667 119.070 0.090 0.000 2.551 55 H HA 0.261 4.817 4.556 0.000 0.000 0.266 55 H C 1.107 176.490 175.328 0.092 0.000 0.964 55 H CA 0.344 56.439 56.048 0.079 0.000 1.180 55 H CB -0.302 29.481 29.762 0.035 0.000 1.408 55 H HN 0.303 nan 8.280 nan 0.000 0.563 56 S N 0.645 116.469 115.700 0.207 0.000 2.542 56 S HA 0.242 4.712 4.470 0.000 0.000 0.287 56 S C 0.549 175.196 174.600 0.077 0.000 1.315 56 S CA 0.544 58.814 58.200 0.117 0.000 1.037 56 S CB 0.387 63.636 63.200 0.083 0.000 0.822 56 S HN 0.604 nan 8.310 nan 0.000 0.513 57 A N 1.698 124.545 122.820 0.045 0.000 2.560 57 A HA 0.574 4.894 4.320 0.000 0.000 0.300 57 A C -0.691 176.937 177.584 0.073 0.000 1.062 57 A CA -0.987 51.071 52.037 0.035 0.000 0.767 57 A CB 0.532 19.524 19.000 -0.012 0.000 1.288 57 A HN 0.728 nan 8.150 nan 0.000 0.396 58 F N 0.186 120.121 119.950 -0.026 0.000 2.457 58 F HA 0.927 5.454 4.527 -0.000 0.000 0.330 58 F C 0.185 176.047 175.800 0.102 0.000 1.069 58 F CA -0.689 57.326 58.000 0.025 0.000 1.009 58 F CB 1.488 40.532 39.000 0.075 0.000 1.276 58 F HN 0.333 nan 8.300 nan 0.000 0.492 59 T N 1.495 116.151 114.554 0.170 0.000 2.840 59 T HA 0.534 4.884 4.350 0.000 0.000 0.287 59 T C -1.055 173.746 174.700 0.168 0.000 0.991 59 T CA -0.611 61.515 62.100 0.043 0.000 0.964 59 T CB 1.470 70.363 68.868 0.043 0.000 0.954 59 T HN 0.548 nan 8.240 nan 0.000 0.438 60 V N 4.130 124.123 119.914 0.133 0.000 2.325 60 V HA 0.471 4.591 4.120 0.000 0.000 0.280 60 V C 0.296 176.575 176.094 0.308 0.000 1.016 60 V CA -0.942 61.534 62.300 0.294 0.000 0.818 60 V CB 1.029 33.155 31.823 0.506 0.000 1.019 60 V HN 0.733 nan 8.190 nan 0.000 0.434 61 R N 4.086 124.716 120.500 0.217 0.000 2.297 61 R HA 0.448 4.788 4.340 0.000 0.000 0.308 61 R C 0.524 176.901 176.300 0.128 0.000 1.029 61 R CA -0.376 55.821 56.100 0.161 0.000 0.929 61 R CB 1.267 31.618 30.300 0.084 0.000 1.046 61 R HN 0.738 nan 8.270 nan 0.000 0.461 62 K N 3.770 124.211 120.400 0.067 0.000 2.274 62 K HA 0.198 4.518 4.320 0.000 0.000 0.219 62 K C -0.229 176.342 176.600 -0.050 0.000 1.058 62 K CA 0.178 56.436 56.287 -0.047 0.000 0.920 62 K CB 0.505 32.843 32.500 -0.269 0.000 1.124 62 K HN 0.564 nan 8.250 nan 0.000 0.464 63 I N 1.879 122.418 120.570 -0.052 0.000 6.084 63 I HA -0.179 3.991 4.170 0.000 0.000 0.126 63 I C -1.106 174.974 176.117 -0.063 0.000 1.821 63 I CA 0.174 61.448 61.300 -0.042 0.000 2.037 63 I CB -1.815 36.168 38.000 -0.027 0.000 3.435 63 I HN 0.273 nan 8.210 nan 0.000 0.169 64 S N 3.837 119.494 115.700 -0.071 0.000 2.472 64 S HA 0.701 5.171 4.470 0.000 0.000 0.303 64 S C 1.081 175.652 174.600 -0.048 0.000 1.099 64 S CA 0.529 58.682 58.200 -0.078 0.000 1.077 64 S CB 1.623 64.752 63.200 -0.119 0.000 1.031 64 S HN 0.676 nan 8.310 nan 0.000 0.487 65 N N 1.941 120.617 118.700 -0.041 0.000 2.978 65 N HA -0.308 4.432 4.740 0.000 0.000 0.217 65 N C 0.949 176.447 175.510 -0.019 0.000 0.185 65 N CA 1.708 54.741 53.050 -0.027 0.000 3.809 65 N CB -1.471 37.002 38.487 -0.024 0.000 0.981 65 N HN 0.662 nan 8.380 nan 0.000 0.263 66 G N 0.035 108.824 108.800 -0.018 0.000 2.449 66 G HA2 0.235 4.195 3.960 0.000 0.000 0.192 66 G HA3 0.235 4.195 3.960 0.000 0.000 0.192 66 G C -0.401 174.492 174.900 -0.012 0.000 1.776 66 G CA 0.047 45.140 45.100 -0.012 0.000 0.699 66 G HN 0.163 nan 8.290 nan 0.000 0.745 67 E N 0.777 120.971 120.200 -0.010 0.000 2.222 67 E HA 0.527 4.877 4.350 0.000 0.000 0.272 67 E C 0.416 177.010 176.600 -0.009 0.000 0.982 67 E CA -0.544 55.852 56.400 -0.007 0.000 0.842 67 E CB 1.442 31.140 29.700 -0.002 0.000 1.144 67 E HN 0.290 nan 8.360 nan 0.000 0.397 68 G N 0.344 109.141 108.800 -0.006 0.000 2.630 68 G HA2 0.316 4.276 3.960 0.000 0.000 0.236 68 G HA3 0.316 4.276 3.960 0.000 0.000 0.236 68 G C -0.675 174.231 174.900 0.009 0.000 1.248 68 G CA -0.235 44.863 45.100 -0.003 0.000 0.844 68 G HN 0.235 nan 8.290 nan 0.000 0.588 69 V N 1.600 121.527 119.914 0.022 0.000 2.462 69 V HA 0.233 4.353 4.120 0.000 0.000 0.288 69 V C -0.064 176.106 176.094 0.127 0.000 1.020 69 V CA -0.813 61.524 62.300 0.062 0.000 0.857 69 V CB 1.262 33.127 31.823 0.069 0.000 1.013 69 V HN 0.867 nan 8.190 nan 0.000 0.431 70 E N 3.112 123.362 120.200 0.084 0.000 2.390 70 E HA 0.509 4.859 4.350 0.000 0.000 0.261 70 E C 0.046 176.659 176.600 0.021 0.000 1.076 70 E CA -0.341 56.103 56.400 0.073 0.000 0.905 70 E CB 1.150 30.870 29.700 0.033 0.000 0.984 70 E HN 0.528 nan 8.360 nan 0.000 0.427 71 R N 1.845 122.274 120.500 -0.119 0.000 2.695 71 R HA 0.159 4.499 4.340 0.000 0.000 0.288 71 R C -1.344 174.537 176.300 -0.699 0.000 1.344 71 R CA -0.458 55.356 56.100 -0.478 0.000 1.005 71 R CB 0.877 30.660 30.300 -0.862 0.000 1.233 71 R HN 0.426 nan 8.270 nan 0.000 0.442 72 V N 2.098 121.714 119.914 -0.496 0.000 2.470 72 V HA 0.457 4.577 4.120 0.000 0.000 0.276 72 V C -0.592 175.131 176.094 -0.618 0.000 1.040 72 V CA -0.056 61.980 62.300 -0.440 0.000 1.008 72 V CB 0.239 31.928 31.823 -0.224 0.000 0.990 72 V HN 0.427 nan 8.190 nan 0.000 0.477 73 F N 3.744 123.323 119.950 -0.618 0.000 2.410 73 F HA 0.474 5.001 4.527 -0.000 0.000 0.349 73 F C 0.817 176.348 175.800 -0.449 0.000 1.117 73 F CA -0.493 57.119 58.000 -0.647 0.000 1.104 73 F CB 1.546 39.887 39.000 -1.097 0.000 1.122 73 F HN 0.489 nan 8.300 nan 0.000 0.483 74 Q N 2.271 122.047 119.800 -0.040 0.000 2.276 74 Q HA -0.014 4.326 4.340 0.000 0.000 0.267 74 Q C 1.349 177.365 176.000 0.027 0.000 1.135 74 Q CA 0.259 56.061 55.803 -0.002 0.000 0.910 74 Q CB 0.950 29.699 28.738 0.019 0.000 1.271 74 Q HN 0.824 nan 8.270 nan 0.000 0.417 75 T N 2.166 116.734 114.554 0.023 0.000 2.915 75 T HA -0.118 4.232 4.350 0.000 0.000 0.269 75 T C 0.773 175.375 174.700 -0.164 0.000 1.071 75 T CA 1.189 63.309 62.100 0.032 0.000 1.132 75 T CB 0.142 68.984 68.868 -0.043 0.000 0.878 75 T HN 0.533 nan 8.240 nan 0.000 0.479 76 H N 0.555 119.650 119.070 0.042 0.000 2.549 76 H HA 0.395 4.951 4.556 0.000 0.000 0.279 76 H C 0.951 176.267 175.328 -0.020 0.000 1.018 76 H CA -0.161 55.886 56.048 -0.000 0.000 1.175 76 H CB 0.099 29.844 29.762 -0.028 0.000 1.485 76 H HN 0.275 nan 8.280 nan 0.000 0.543 77 S N 2.543 118.277 115.700 0.057 0.000 2.573 77 S HA 0.025 4.495 4.470 0.000 0.000 0.277 77 S C -0.930 173.626 174.600 -0.072 0.000 1.346 77 S CA -1.067 57.136 58.200 0.006 0.000 1.034 77 S CB 1.166 64.367 63.200 0.001 0.000 0.879 77 S HN 0.171 nan 8.310 nan 0.000 0.528 78 P HA 0.003 nan 4.420 nan 0.000 0.224 78 P C 1.435 178.365 177.300 -0.616 0.000 1.157 78 P CA 0.891 63.829 63.100 -0.269 0.000 0.799 78 P CB -0.404 31.216 31.700 -0.133 0.000 0.809 79 V N -2.453 117.211 119.914 -0.418 0.000 3.444 79 V HA -0.054 4.066 4.120 0.000 0.000 0.271 79 V C 1.921 177.768 176.094 -0.411 0.000 1.188 79 V CA 1.042 63.068 62.300 -0.457 0.000 1.168 79 V CB -1.437 30.356 31.823 -0.049 0.000 0.810 79 V HN -0.110 nan 8.190 nan 0.000 0.500 80 V N 0.119 119.829 119.914 -0.341 0.000 2.725 80 V HA 0.027 4.147 4.120 0.000 0.000 0.247 80 V C 1.555 177.464 176.094 -0.308 0.000 1.058 80 V CA 1.374 63.511 62.300 -0.272 0.000 1.080 80 V CB -0.754 30.962 31.823 -0.178 0.000 0.713 80 V HN 0.779 nan 8.190 nan 0.000 0.465 81 D N 0.037 120.214 120.400 -0.372 0.000 4.344 81 D HA -0.239 4.401 4.640 0.000 0.000 0.144 81 D C 0.646 176.841 176.300 -0.175 0.000 0.730 81 D CA 1.858 55.665 54.000 -0.321 0.000 1.156 81 D CB -1.132 39.446 40.800 -0.370 0.000 0.570 81 D HN 0.473 nan 8.370 nan 0.000 0.533 82 S N -0.224 115.393 115.700 -0.139 0.000 2.687 82 S HA 0.682 5.152 4.470 0.000 0.000 0.283 82 S C -0.085 174.430 174.600 -0.142 0.000 1.170 82 S CA -0.286 57.850 58.200 -0.107 0.000 1.008 82 S CB 1.887 65.048 63.200 -0.066 0.000 1.026 82 S HN 0.601 nan 8.310 nan 0.000 0.541 83 I N 1.433 121.912 120.570 -0.152 0.000 2.617 83 I HA 0.170 4.340 4.170 0.000 0.000 0.269 83 I C -0.470 175.502 176.117 -0.242 0.000 1.315 83 I CA -0.049 61.121 61.300 -0.216 0.000 1.162 83 I CB 0.447 38.284 38.000 -0.271 0.000 1.451 83 I HN 0.651 nan 8.210 nan 0.000 0.454 84 S N 4.960 120.545 115.700 -0.192 0.000 2.207 84 S HA 0.509 4.979 4.470 0.000 0.000 0.226 84 S C -0.011 174.447 174.600 -0.237 0.000 1.286 84 S CA -0.138 57.956 58.200 -0.175 0.000 1.004 84 S CB 1.261 64.396 63.200 -0.109 0.000 0.907 84 S HN 0.817 nan 8.310 nan 0.000 0.443 85 V N 1.178 120.988 119.914 -0.173 0.000 3.999 85 V HA 0.249 4.369 4.120 0.000 0.000 0.256 85 V C -0.115 175.916 176.094 -0.105 0.000 0.895 85 V CA -0.459 61.734 62.300 -0.177 0.000 1.233 85 V CB 0.666 32.355 31.823 -0.224 0.000 0.783 85 V HN 0.603 nan 8.190 nan 0.000 0.493 86 K N 2.305 122.659 120.400 -0.076 0.000 2.001 86 K HA 0.017 4.337 4.320 0.000 0.000 0.214 86 K C 1.248 177.823 176.600 -0.041 0.000 1.050 86 K CA 2.126 58.383 56.287 -0.049 0.000 0.934 86 K CB -0.064 32.417 32.500 -0.032 0.000 0.718 86 K HN 0.733 nan 8.250 nan 0.000 0.443 87 R N -0.739 119.739 120.500 -0.038 0.000 3.076 87 R HA 0.469 4.809 4.340 0.000 0.000 0.239 87 R C -0.876 175.405 176.300 -0.031 0.000 1.392 87 R CA -0.795 55.288 56.100 -0.028 0.000 1.044 87 R CB 1.291 31.581 30.300 -0.017 0.000 1.389 87 R HN -0.063 nan 8.270 nan 0.000 0.498 88 R N -0.939 119.549 120.500 -0.020 0.000 2.744 88 R HA 0.459 4.799 4.340 0.000 0.000 0.279 88 R C -0.878 175.420 176.300 -0.004 0.000 0.977 88 R CA -0.862 55.228 56.100 -0.016 0.000 0.906 88 R CB 2.269 32.559 30.300 -0.016 0.000 1.197 88 R HN 0.748 nan 8.270 nan 0.000 0.463 89 G N -0.121 108.680 108.800 0.003 0.000 2.453 89 G HA2 0.584 4.544 3.960 0.000 0.000 0.323 89 G HA3 0.584 4.544 3.960 0.000 0.000 0.323 89 G C -1.099 173.812 174.900 0.019 0.000 1.198 89 G CA -0.590 44.517 45.100 0.013 0.000 0.959 89 G HN 0.568 nan 8.290 nan 0.000 0.482 90 A N 1.732 124.567 122.820 0.025 0.000 2.923 90 A HA 0.538 4.858 4.320 0.000 0.000 0.343 90 A C 0.756 178.366 177.584 0.044 0.000 1.199 90 A CA -0.465 51.589 52.037 0.028 0.000 0.878 90 A CB 0.424 19.437 19.000 0.022 0.000 1.104 90 A HN 0.620 nan 8.150 nan 0.000 0.483 91 V N 1.216 121.162 119.914 0.053 0.000 2.685 91 V HA 0.085 4.205 4.120 0.000 0.000 0.244 91 V C 1.326 177.468 176.094 0.080 0.000 1.054 91 V CA 0.837 63.190 62.300 0.088 0.000 1.076 91 V CB -0.894 30.985 31.823 0.094 0.000 0.725 91 V HN 1.027 nan 8.190 nan 0.000 0.467 92 R N 1.272 121.803 120.500 0.052 0.000 2.992 92 R HA -0.245 4.095 4.340 0.000 0.000 0.263 92 R C -0.512 175.813 176.300 0.042 0.000 0.902 92 R CA 0.963 57.084 56.100 0.035 0.000 0.667 92 R CB -1.124 29.189 30.300 0.023 0.000 1.504 92 R HN 0.543 nan 8.270 nan 0.000 0.489 93 K N 1.151 121.580 120.400 0.049 0.000 2.738 93 K HA 0.348 4.668 4.320 0.000 0.000 0.278 93 K C 0.033 176.658 176.600 0.041 0.000 1.069 93 K CA 0.144 56.463 56.287 0.054 0.000 0.942 93 K CB 0.299 32.861 32.500 0.104 0.000 1.381 93 K HN 0.209 nan 8.250 nan 0.000 0.399 94 A N 3.218 126.051 122.820 0.022 0.000 1.835 94 A HA 0.042 4.362 4.320 0.000 0.000 0.215 94 A C 0.071 177.628 177.584 -0.045 0.000 1.199 94 A CA 1.234 53.270 52.037 -0.002 0.000 0.615 94 A CB -0.254 18.749 19.000 0.005 0.000 0.838 94 A HN 0.432 nan 8.150 nan 0.000 0.444 95 K N 0.046 120.402 120.400 -0.072 0.000 2.235 95 K HA 0.467 4.787 4.320 0.000 0.000 0.266 95 K C -1.315 175.155 176.600 -0.216 0.000 0.980 95 K CA -0.514 55.611 56.287 -0.270 0.000 0.849 95 K CB 1.604 33.876 32.500 -0.381 0.000 1.098 95 K HN 0.122 nan 8.250 nan 0.000 0.445 96 L N 3.758 124.795 121.223 -0.311 0.000 3.035 96 L HA 0.196 4.536 4.340 0.000 0.000 0.232 96 L C 0.805 177.535 176.870 -0.232 0.000 1.341 96 L CA 0.280 54.989 54.840 -0.218 0.000 1.177 96 L CB -0.927 40.997 42.059 -0.225 0.000 1.555 96 L HN 0.624 nan 8.230 nan 0.000 0.473 97 Y N -1.685 118.631 120.300 0.028 0.000 2.571 97 Y HA -0.245 4.305 4.550 0.000 0.000 0.294 97 Y C 1.913 177.830 175.900 0.029 0.000 1.141 97 Y CA 0.450 58.562 58.100 0.020 0.000 1.308 97 Y CB -0.205 38.288 38.460 0.056 0.000 1.002 97 Y HN 0.519 nan 8.280 nan 0.000 0.551 98 Y N -2.241 118.142 120.300 0.140 0.000 2.561 98 Y HA 0.065 4.615 4.550 0.000 0.000 0.291 98 Y C 1.354 177.294 175.900 0.068 0.000 1.141 98 Y CA 0.430 58.584 58.100 0.090 0.000 1.303 98 Y CB -0.862 37.636 38.460 0.062 0.000 1.015 98 Y HN 0.036 nan 8.280 nan 0.000 0.547 99 L N 0.463 121.444 121.223 -0.404 0.000 2.492 99 L HA 0.084 4.424 4.340 0.000 0.000 0.223 99 L C 1.960 178.782 176.870 -0.079 0.000 1.132 99 L CA 0.362 55.032 54.840 -0.283 0.000 0.850 99 L CB -0.288 41.542 42.059 -0.381 0.000 0.966 99 L HN 0.182 nan 8.230 nan 0.000 0.454 100 R N 1.104 121.593 120.500 -0.019 0.000 2.357 100 R HA -0.073 4.267 4.340 0.000 0.000 0.202 100 R C -0.447 175.867 176.300 0.024 0.000 1.047 100 R CA 0.603 56.714 56.100 0.019 0.000 1.034 100 R CB -0.198 30.132 30.300 0.050 0.000 0.875 100 R HN 0.372 nan 8.270 nan 0.000 0.473 101 E N -0.134 120.084 120.200 0.031 0.000 2.621 101 E HA 0.310 4.660 4.350 0.000 0.000 0.263 101 E C -0.130 176.494 176.600 0.040 0.000 1.033 101 E CA -0.449 55.972 56.400 0.035 0.000 0.778 101 E CB 1.101 30.828 29.700 0.045 0.000 1.426 101 E HN -0.169 nan 8.360 nan 0.000 0.394 102 R N 0.489 121.005 120.500 0.026 0.000 5.328 102 R HA 0.501 4.841 4.340 0.000 0.000 0.106 102 R C -0.487 175.826 176.300 0.022 0.000 1.206 102 R CA 0.626 56.744 56.100 0.030 0.000 0.839 102 R CB -0.247 30.068 30.300 0.024 0.000 1.258 102 R HN 0.501 nan 8.270 nan 0.000 0.391 103 T N -0.049 114.513 114.554 0.013 0.000 0.541 103 T HA -0.067 4.283 4.350 0.000 0.000 0.774 103 T C 0.301 175.008 174.700 0.011 0.000 0.992 103 T CA 0.107 62.212 62.100 0.009 0.000 4.077 103 T CB -0.754 68.120 68.868 0.010 0.000 2.303 103 T HN 0.667 nan 8.240 nan 0.000 0.398 104 G N 0.971 109.775 108.800 0.007 0.000 2.257 104 G HA2 0.253 4.213 3.960 0.000 0.000 0.235 104 G HA3 0.253 4.213 3.960 0.000 0.000 0.235 104 G C 0.807 175.714 174.900 0.013 0.000 1.225 104 G CA 0.652 45.757 45.100 0.008 0.000 0.878 104 G HN 1.132 nan 8.290 nan 0.000 0.505 105 K N -0.345 120.064 120.400 0.015 0.000 3.587 105 K HA -0.259 4.061 4.320 0.000 0.000 0.294 105 K C 1.422 178.038 176.600 0.026 0.000 1.279 105 K CA 1.889 58.187 56.287 0.018 0.000 1.004 105 K CB -1.900 30.609 32.500 0.015 0.000 1.276 105 K HN 1.050 nan 8.250 nan 0.000 0.459 106 A N -0.348 122.490 122.820 0.030 0.000 1.988 106 A HA 0.553 4.873 4.320 0.000 0.000 0.198 106 A C 2.129 179.747 177.584 0.057 0.000 1.507 106 A CA 1.128 53.191 52.037 0.043 0.000 0.901 106 A CB -0.227 18.796 19.000 0.039 0.000 1.007 106 A HN 0.295 nan 8.150 nan 0.000 0.502 107 A N 0.345 123.187 122.820 0.037 0.000 1.825 107 A HA 0.064 4.384 4.320 0.000 0.000 0.214 107 A C 1.218 178.824 177.584 0.037 0.000 1.206 107 A CA 0.723 52.775 52.037 0.025 0.000 0.609 107 A CB -0.627 18.371 19.000 -0.003 0.000 0.851 107 A HN 0.435 nan 8.150 nan 0.000 0.445 108 R N 0.227 120.743 120.500 0.026 0.000 3.599 108 R HA -0.183 4.157 4.340 0.000 0.000 0.144 108 R C 0.382 176.708 176.300 0.043 0.000 0.500 108 R CA 0.324 56.441 56.100 0.028 0.000 0.719 108 R CB -0.934 29.382 30.300 0.027 0.000 1.491 108 R HN 0.647 nan 8.270 nan 0.000 0.404 109 I N 1.471 122.064 120.570 0.038 0.000 2.533 109 I HA -0.124 4.046 4.170 0.000 0.000 0.197 109 I C 1.301 177.445 176.117 0.045 0.000 1.052 109 I CA 0.928 62.262 61.300 0.056 0.000 1.375 109 I CB -0.135 37.891 38.000 0.044 0.000 1.199 109 I HN 0.486 nan 8.210 nan 0.000 0.407 110 K N -0.351 120.069 120.400 0.033 0.000 2.007 110 K HA 0.418 4.738 4.320 0.000 0.000 0.251 110 K C -1.344 175.266 176.600 0.016 0.000 0.799 110 K CA -0.628 55.674 56.287 0.025 0.000 0.656 110 K CB 1.337 33.852 32.500 0.026 0.000 1.646 110 K HN 0.135 nan 8.250 nan 0.000 0.479 111 E N 1.104 121.312 120.200 0.012 0.000 2.528 111 E HA 0.249 4.599 4.350 0.000 0.000 0.277 111 E C -0.410 176.194 176.600 0.006 0.000 0.980 111 E CA -0.230 56.174 56.400 0.007 0.000 0.796 111 E CB 1.836 31.538 29.700 0.004 0.000 1.427 111 E HN 0.407 nan 8.360 nan 0.000 0.394 112 R N 2.539 123.042 120.500 0.005 0.000 2.190 112 R HA 0.189 4.529 4.340 0.000 0.000 0.209 112 R C -0.064 176.238 176.300 0.002 0.000 1.100 112 R CA 0.858 56.961 56.100 0.006 0.000 0.887 112 R CB -0.120 30.184 30.300 0.006 0.000 0.767 112 R HN 0.617 nan 8.270 nan 0.000 0.466 113 L N 1.399 122.622 121.223 -0.001 0.000 2.785 113 L HA -0.192 4.148 4.340 0.000 0.000 0.590 113 L C -1.613 175.257 176.870 -0.001 0.000 1.000 113 L CA -0.214 54.625 54.840 -0.002 0.000 1.306 113 L CB -0.194 41.863 42.059 -0.002 0.000 1.738 113 L HN 0.631 nan 8.230 nan 0.000 0.846 114 N N 0.000 118.699 118.700 -0.001 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 114 N CB 0.000 38.487 38.487 0.000 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667