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 3cbr_1_A DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVTN 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.335 177.300 0.059 0.000 1.155 11 P CA 0.000 63.183 63.100 0.138 0.000 0.800 11 P CB 0.000 31.860 31.700 0.266 0.000 0.726 12 L N 2.677 123.823 121.223 -0.128 0.000 2.482 12 L HA 0.722 5.063 4.340 0.001 0.000 0.269 12 L C -0.811 176.008 176.870 -0.085 0.000 0.967 12 L CA -0.593 54.133 54.840 -0.190 0.000 0.851 12 L CB 1.675 43.383 42.059 -0.585 0.000 1.242 12 L HN 0.204 nan 8.230 nan 0.000 0.404 13 M N 4.155 123.740 119.600 -0.025 0.000 2.593 13 M HA 0.907 5.388 4.480 0.001 0.000 0.290 13 M C -1.749 174.505 176.300 -0.077 0.000 1.244 13 M CA -0.855 54.414 55.300 -0.051 0.000 0.857 13 M CB 2.381 34.996 32.600 0.026 0.000 1.738 13 M HN 0.158 nan 8.290 nan 0.000 0.461 14 V N 1.365 121.195 119.914 -0.141 0.000 2.656 14 V HA 0.633 4.754 4.120 0.001 0.000 0.307 14 V C -0.890 175.108 176.094 -0.159 0.000 1.051 14 V CA -0.590 61.634 62.300 -0.125 0.000 0.893 14 V CB 2.028 33.778 31.823 -0.122 0.000 0.999 14 V HN 0.887 nan 8.190 nan 0.000 0.426 15 K N 2.825 123.154 120.400 -0.118 0.000 2.397 15 K HA 0.831 5.152 4.320 0.001 0.000 0.253 15 K C -1.845 174.690 176.600 -0.107 0.000 0.932 15 K CA -0.481 55.739 56.287 -0.113 0.000 0.795 15 K CB 2.209 34.665 32.500 -0.073 0.000 1.159 15 K HN 0.493 nan 8.250 nan 0.000 0.424 16 V N 5.383 125.220 119.914 -0.129 0.000 2.577 16 V HA 0.463 4.584 4.120 0.001 0.000 0.303 16 V C -0.636 175.376 176.094 -0.136 0.000 1.042 16 V CA -0.904 61.305 62.300 -0.152 0.000 0.872 16 V CB 1.546 33.224 31.823 -0.242 0.000 0.998 16 V HN 0.687 nan 8.190 nan 0.000 0.423 17 L N 3.204 124.373 121.223 -0.089 0.000 2.334 17 L HA 0.652 4.992 4.340 0.001 0.000 0.273 17 L C -0.679 176.178 176.870 -0.021 0.000 1.013 17 L CA -0.538 54.275 54.840 -0.044 0.000 0.816 17 L CB 2.150 44.210 42.059 0.002 0.000 1.278 17 L HN 0.590 nan 8.230 nan 0.000 0.431 18 D N 1.416 121.830 120.400 0.023 0.000 2.392 18 D HA 0.351 4.992 4.640 0.001 0.000 0.228 18 D C 0.353 176.777 176.300 0.207 0.000 1.074 18 D CA -0.365 53.713 54.000 0.130 0.000 0.838 18 D CB 2.213 43.093 40.800 0.134 0.000 1.067 18 D HN 0.594 nan 8.370 nan 0.000 0.511 19 A N 3.312 126.300 122.820 0.281 0.000 2.208 19 A HA 0.053 4.374 4.320 0.001 0.000 0.209 19 A C 1.854 179.567 177.584 0.215 0.000 1.161 19 A CA 0.347 52.512 52.037 0.213 0.000 0.782 19 A CB 0.158 19.272 19.000 0.190 0.000 0.816 19 A HN 0.480 nan 8.150 nan 0.000 0.477 20 V N -0.369 119.735 119.914 0.316 0.000 2.535 20 V HA -0.058 4.063 4.120 0.001 0.000 0.246 20 V C 2.373 178.584 176.094 0.196 0.000 1.045 20 V CA 1.360 63.811 62.300 0.252 0.000 1.058 20 V CB -0.482 31.547 31.823 0.344 0.000 0.689 20 V HN 0.463 nan 8.190 nan 0.000 0.461 21 R N -0.007 120.620 120.500 0.211 0.000 2.265 21 R HA 0.230 4.571 4.340 0.001 0.000 0.194 21 R C 1.468 177.832 176.300 0.106 0.000 0.931 21 R CA 0.760 56.946 56.100 0.143 0.000 1.032 21 R CB 0.064 30.448 30.300 0.141 0.000 0.980 21 R HN 0.532 nan 8.270 nan 0.000 0.497 22 G N 2.055 110.922 108.800 0.112 0.000 2.333 22 G HA2 -0.247 3.714 3.960 0.001 0.000 0.296 22 G HA3 -0.247 3.714 3.960 0.001 0.000 0.296 22 G C -0.373 174.565 174.900 0.064 0.000 1.059 22 G CA 0.672 45.820 45.100 0.080 0.000 1.050 22 G HN 0.303 nan 8.290 nan 0.000 0.508 23 S N -0.314 115.426 115.700 0.067 0.000 2.607 23 S HA 0.749 5.220 4.470 0.001 0.000 0.273 23 S C -2.847 171.770 174.600 0.028 0.000 1.148 23 S CA -1.129 57.100 58.200 0.047 0.000 0.833 23 S CB 2.705 65.938 63.200 0.055 0.000 1.130 23 S HN 0.133 nan 8.310 nan 0.000 0.470 24 P HA 0.229 nan 4.420 nan 0.000 0.267 24 P C -1.299 175.977 177.300 -0.039 0.000 1.200 24 P CA -0.143 62.941 63.100 -0.026 0.000 0.772 24 P CB 0.203 31.888 31.700 -0.025 0.000 0.855 25 A N 4.179 126.917 122.820 -0.136 0.000 2.316 25 A HA 0.466 4.787 4.320 0.001 0.000 0.311 25 A C 0.473 177.942 177.584 -0.191 0.000 1.339 25 A CA -0.641 51.235 52.037 -0.267 0.000 0.960 25 A CB -0.908 17.652 19.000 -0.733 0.000 1.152 25 A HN 0.616 nan 8.150 nan 0.000 0.547 26 I N -0.389 120.180 120.570 -0.002 0.000 2.440 26 I HA 0.465 4.636 4.170 0.001 0.000 0.294 26 I C 0.216 176.352 176.117 0.032 0.000 0.995 26 I CA -0.589 60.712 61.300 0.002 0.000 1.306 26 I CB 0.758 38.773 38.000 0.025 0.000 1.407 26 I HN 0.798 nan 8.210 nan 0.000 0.501 27 N N 1.938 120.628 118.700 -0.018 0.000 2.735 27 N HA -0.135 4.606 4.740 0.001 0.000 0.248 27 N C -0.856 174.650 175.510 -0.006 0.000 1.083 27 N CA 0.533 53.577 53.050 -0.010 0.000 0.703 27 N CB -0.852 37.643 38.487 0.014 0.000 1.005 27 N HN 0.477 nan 8.380 nan 0.000 0.550 28 V N 0.578 120.443 119.914 -0.082 0.000 2.461 28 V HA 0.559 4.680 4.120 0.001 0.000 0.275 28 V C 0.940 176.974 176.094 -0.101 0.000 1.047 28 V CA -0.428 61.800 62.300 -0.119 0.000 0.955 28 V CB 1.320 32.955 31.823 -0.314 0.000 0.988 28 V HN 0.336 nan 8.190 nan 0.000 0.471 29 A N 5.401 128.192 122.820 -0.049 0.000 2.440 29 A HA 0.611 4.932 4.320 0.001 0.000 0.251 29 A C -0.330 177.215 177.584 -0.065 0.000 1.089 29 A CA -0.158 51.848 52.037 -0.053 0.000 0.779 29 A CB 0.413 19.442 19.000 0.049 0.000 1.022 29 A HN 0.728 nan 8.150 nan 0.000 0.492 30 V N 3.606 123.419 119.914 -0.168 0.000 2.638 30 V HA 0.391 4.512 4.120 0.001 0.000 0.306 30 V C -1.036 174.878 176.094 -0.301 0.000 1.052 30 V CA -0.527 61.686 62.300 -0.145 0.000 0.885 30 V CB 1.733 33.467 31.823 -0.149 0.000 0.999 30 V HN 0.995 nan 8.190 nan 0.000 0.424 31 H N 1.991 120.976 119.070 -0.142 0.000 2.547 31 H HA 0.734 5.291 4.556 0.001 0.000 0.342 31 H C -0.656 174.508 175.328 -0.272 0.000 1.048 31 H CA -0.495 55.406 56.048 -0.246 0.000 1.204 31 H CB 2.051 31.690 29.762 -0.205 0.000 1.493 31 H HN 0.453 nan 8.280 nan 0.000 0.511 32 V N 4.397 124.141 119.914 -0.284 0.000 2.513 32 V HA 0.441 4.562 4.120 0.001 0.000 0.299 32 V C -0.668 175.256 176.094 -0.283 0.000 1.035 32 V CA -0.706 61.540 62.300 -0.090 0.000 0.889 32 V CB 0.871 32.788 31.823 0.157 0.000 0.988 32 V HN 0.536 nan 8.190 nan 0.000 0.440 33 F N 2.500 122.591 119.950 0.235 0.000 2.577 33 F HA 0.733 5.261 4.527 0.001 0.000 0.318 33 F C 0.130 176.097 175.800 0.277 0.000 1.065 33 F CA -0.803 57.366 58.000 0.281 0.000 0.929 33 F CB 1.996 41.121 39.000 0.208 0.000 1.237 33 F HN 0.307 nan 8.300 nan 0.000 0.468 34 R N 1.798 122.523 120.500 0.376 0.000 2.599 34 R HA 0.366 4.706 4.340 0.001 0.000 0.295 34 R C -0.985 175.261 176.300 -0.090 0.000 0.963 34 R CA -0.917 55.107 56.100 -0.126 0.000 0.883 34 R CB 1.652 31.704 30.300 -0.414 0.000 1.171 34 R HN 0.726 nan 8.270 nan 0.000 0.450 35 K N 2.948 123.085 120.400 -0.438 0.000 2.383 35 K HA 0.244 4.565 4.320 0.001 0.000 0.286 35 K C -0.570 175.762 176.600 -0.447 0.000 1.051 35 K CA -0.089 55.738 56.287 -0.766 0.000 0.974 35 K CB 0.969 32.840 32.500 -1.048 0.000 0.968 35 K HN 0.657 nan 8.250 nan 0.000 0.475 36 A N 3.489 126.103 122.820 -0.345 0.000 2.259 36 A HA 0.433 4.754 4.320 0.001 0.000 0.278 36 A C 1.146 178.602 177.584 -0.215 0.000 1.107 36 A CA 0.334 52.243 52.037 -0.212 0.000 0.828 36 A CB 0.526 19.449 19.000 -0.128 0.000 1.111 36 A HN 0.940 nan 8.150 nan 0.000 0.498 37 A N -0.578 122.154 122.820 -0.147 0.000 1.978 37 A HA 0.105 4.426 4.320 0.001 0.000 0.220 37 A C 1.578 179.086 177.584 -0.126 0.000 1.170 37 A CA 2.375 54.336 52.037 -0.127 0.000 0.636 37 A CB -1.279 17.669 19.000 -0.087 0.000 0.810 37 A HN 1.206 nan 8.150 nan 0.000 0.448 38 D N -1.063 119.266 120.400 -0.119 0.000 2.370 38 D HA 0.347 4.988 4.640 0.001 0.000 0.230 38 D C 0.271 176.488 176.300 -0.139 0.000 1.143 38 D CA 0.532 54.468 54.000 -0.106 0.000 0.834 38 D CB -0.656 nan 40.800 nan 0.000 0.944 38 D HN 0.364 nan 8.370 nan 0.000 0.504 39 D N -0.226 120.049 120.400 -0.209 0.000 3.079 39 D HA -0.148 4.493 4.640 0.001 0.000 0.214 39 D C 0.884 176.973 176.300 -0.352 0.000 1.145 39 D CA 1.661 55.486 54.000 -0.293 0.000 0.958 39 D CB -2.255 38.424 40.800 -0.201 0.000 1.117 39 D HN 0.753 nan 8.370 nan 0.000 0.416 40 T N -3.177 111.210 114.554 -0.277 0.000 2.899 40 T HA 0.455 4.806 4.350 0.001 0.000 0.284 40 T C 0.184 174.681 174.700 -0.338 0.000 1.004 40 T CA -0.640 61.331 62.100 -0.214 0.000 1.043 40 T CB 1.114 69.939 68.868 -0.070 0.000 1.013 40 T HN 0.149 nan 8.240 nan 0.000 0.518 41 W N 0.247 121.521 121.300 -0.044 0.000 2.316 41 W HA 0.544 5.205 4.660 0.001 0.000 0.308 41 W C 0.584 177.157 176.519 0.090 0.000 1.106 41 W CA -0.497 56.839 57.345 -0.016 0.000 1.262 41 W CB 0.198 29.575 29.460 -0.137 0.000 1.233 41 W HN 1.037 nan 8.180 nan 0.000 0.447 42 E N 5.419 125.821 120.200 0.336 0.000 2.216 42 E HA 0.376 4.727 4.350 0.001 0.000 0.279 42 E C -2.547 174.324 176.600 0.452 0.000 0.997 42 E CA -2.524 54.061 56.400 0.308 0.000 0.817 42 E CB 0.386 30.190 29.700 0.173 0.000 1.096 42 E HN 0.238 nan 8.360 nan 0.000 0.393 43 P HA 0.119 nan 4.420 nan 0.000 0.267 43 P C -0.251 177.144 177.300 0.158 0.000 1.205 43 P CA 0.117 63.329 63.100 0.187 0.000 0.765 43 P CB 0.563 32.337 31.700 0.122 0.000 0.828 44 F N 3.416 123.317 119.950 -0.081 0.000 2.537 44 F HA 0.535 5.063 4.527 0.002 0.000 0.277 44 F C 0.194 175.961 175.800 -0.055 0.000 1.013 44 F CA 0.592 58.597 58.000 0.008 0.000 1.332 44 F CB 0.453 39.540 39.000 0.145 0.000 1.108 44 F HN 0.462 nan 8.300 nan 0.000 0.679 45 A N -0.326 122.390 122.820 -0.173 0.000 2.601 45 A HA 0.667 4.988 4.320 0.001 0.000 0.291 45 A C -1.142 176.283 177.584 -0.264 0.000 1.075 45 A CA 0.057 51.925 52.037 -0.283 0.000 0.671 45 A CB 0.710 19.520 19.000 -0.318 0.000 1.277 45 A HN 0.519 nan 8.150 nan 0.000 0.417 46 S N -0.637 114.892 115.700 -0.284 0.000 2.570 46 S HA 0.968 5.439 4.470 0.001 0.000 0.270 46 S C -0.249 174.173 174.600 -0.297 0.000 1.149 46 S CA 0.011 57.982 58.200 -0.381 0.000 0.837 46 S CB 1.295 64.151 63.200 -0.572 0.000 1.124 46 S HN 2.654 nan 8.310 nan 0.000 0.465 47 G N 0.588 109.201 108.800 -0.312 0.000 2.430 47 G HA2 0.572 4.533 3.960 0.001 0.000 0.300 47 G HA3 0.572 4.533 3.960 0.001 0.000 0.300 47 G C -2.303 172.479 174.900 -0.196 0.000 1.330 47 G CA -0.913 44.059 45.100 -0.214 0.000 0.813 47 G HN 0.727 nan 8.290 nan 0.000 0.487 48 K N 0.424 120.739 120.400 -0.142 0.000 2.371 48 K HA 0.593 4.914 4.320 0.001 0.000 0.251 48 K C 0.043 176.573 176.600 -0.118 0.000 0.934 48 K CA -0.650 55.565 56.287 -0.119 0.000 0.798 48 K CB 2.094 34.545 32.500 -0.082 0.000 1.204 48 K HN 0.804 nan 8.250 nan 0.000 0.427 49 T N -0.822 113.655 114.554 -0.128 0.000 2.926 49 T HA 0.069 4.420 4.350 0.001 0.000 0.307 49 T C 0.821 175.465 174.700 -0.095 0.000 1.059 49 T CA -0.646 61.373 62.100 -0.135 0.000 1.122 49 T CB 0.807 69.580 68.868 -0.160 0.000 0.972 49 T HN 0.582 nan 8.240 nan 0.000 0.545 50 S N 1.277 116.925 115.700 -0.087 0.000 2.632 50 S HA 0.245 4.716 4.470 0.001 0.000 0.267 50 S C 1.082 175.660 174.600 -0.037 0.000 1.193 50 S CA -0.604 57.568 58.200 -0.047 0.000 1.003 50 S CB 0.289 63.474 63.200 -0.026 0.000 1.073 50 S HN 0.756 nan 8.310 nan 0.000 0.553 51 E N 0.484 120.674 120.200 -0.018 0.000 2.333 51 E HA -0.070 4.281 4.350 0.001 0.000 0.198 51 E C 1.821 178.414 176.600 -0.011 0.000 1.007 51 E CA 1.285 57.679 56.400 -0.010 0.000 0.845 51 E CB -0.238 29.461 29.700 -0.002 0.000 0.766 51 E HN 0.714 nan 8.360 nan 0.000 0.507 52 S N -1.839 113.852 115.700 -0.014 0.000 2.575 52 S HA 0.230 4.701 4.470 0.001 0.000 0.215 52 S C 1.522 176.099 174.600 -0.038 0.000 0.966 52 S CA 0.210 58.403 58.200 -0.013 0.000 0.911 52 S CB 0.447 63.652 63.200 0.008 0.000 0.780 52 S HN 0.293 nan 8.310 nan 0.000 0.514 53 G N 0.611 109.373 108.800 -0.063 0.000 2.143 53 G HA2 -0.238 3.722 3.960 0.001 0.000 0.248 53 G HA3 -0.238 3.722 3.960 0.001 0.000 0.248 53 G C -0.320 174.499 174.900 -0.135 0.000 0.991 53 G CA 0.257 45.295 45.100 -0.104 0.000 0.689 53 G HN 0.627 nan 8.290 nan 0.000 0.522 54 E N -0.986 119.127 120.200 -0.146 0.000 2.207 54 E HA 0.711 5.062 4.350 0.001 0.000 0.270 54 E C -0.744 175.642 176.600 -0.357 0.000 0.927 54 E CA -1.051 55.191 56.400 -0.262 0.000 0.799 54 E CB 2.219 31.763 29.700 -0.259 0.000 1.172 54 E HN 0.211 nan 8.360 nan 0.000 0.404 55 L N 2.714 123.657 121.223 -0.467 0.000 2.404 55 L HA 0.396 4.737 4.340 0.001 0.000 0.272 55 L C -1.580 175.007 176.870 -0.471 0.000 0.980 55 L CA -0.178 54.433 54.840 -0.382 0.000 0.836 55 L CB 0.847 42.767 42.059 -0.233 0.000 1.238 55 L HN 0.608 nan 8.230 nan 0.000 0.408 56 H N 2.555 121.582 119.070 -0.072 0.000 2.754 56 H HA 0.758 5.315 4.556 0.001 0.000 0.352 56 H C 0.789 176.068 175.328 -0.081 0.000 1.213 56 H CA -0.395 55.611 56.048 -0.070 0.000 1.244 56 H CB 1.688 31.417 29.762 -0.054 0.000 1.843 56 H HN 0.764 nan 8.280 nan 0.000 0.587 57 G N 0.043 108.880 108.800 0.062 0.000 2.143 57 G HA2 -0.283 3.678 3.960 0.001 0.000 0.248 57 G HA3 -0.283 3.678 3.960 0.001 0.000 0.248 57 G C 0.797 175.653 174.900 -0.074 0.000 0.991 57 G CA 0.589 45.681 45.100 -0.014 0.000 0.689 57 G HN 0.495 nan 8.290 nan 0.000 0.522 58 L N -0.978 120.186 121.223 -0.099 0.000 2.093 58 L HA 0.195 4.536 4.340 0.001 0.000 0.208 58 L C 1.653 178.395 176.870 -0.213 0.000 1.085 58 L CA 1.948 56.693 54.840 -0.158 0.000 0.755 58 L CB -0.040 41.931 42.059 -0.147 0.000 0.904 58 L HN 0.462 nan 8.230 nan 0.000 0.435 59 T N -2.164 112.290 114.554 -0.167 0.000 2.739 59 T HA 0.379 4.730 4.350 0.001 0.000 0.303 59 T C -0.769 173.903 174.700 -0.048 0.000 1.389 59 T CA -0.361 61.647 62.100 -0.155 0.000 1.001 59 T CB 1.593 70.395 68.868 -0.111 0.000 1.436 59 T HN 0.149 nan 8.240 nan 0.000 0.500 60 T N -0.777 113.788 114.554 0.019 0.000 2.952 60 T HA 0.708 5.059 4.350 0.001 0.000 0.286 60 T C 1.497 176.291 174.700 0.157 0.000 1.024 60 T CA 0.311 62.449 62.100 0.063 0.000 1.029 60 T CB 0.977 69.872 68.868 0.046 0.000 1.094 60 T HN 0.782 nan 8.240 nan 0.000 0.515 61 E N 0.363 120.652 120.200 0.149 0.000 2.118 61 E HA -0.168 4.183 4.350 0.001 0.000 0.195 61 E C 1.798 178.513 176.600 0.192 0.000 0.992 61 E CA 1.924 58.443 56.400 0.198 0.000 0.804 61 E CB -1.136 28.648 29.700 0.140 0.000 0.741 61 E HN 0.925 nan 8.360 nan 0.000 0.458 62 E N -0.354 119.930 120.200 0.141 0.000 2.085 62 E HA -0.170 4.180 4.350 0.001 0.000 0.194 62 E C 2.158 178.859 176.600 0.167 0.000 0.994 62 E CA 1.250 57.724 56.400 0.123 0.000 0.801 62 E CB 0.079 29.830 29.700 0.085 0.000 0.743 62 E HN 0.460 nan 8.360 nan 0.000 0.453 63 E N -0.200 120.129 120.200 0.215 0.000 2.318 63 E HA -0.021 4.330 4.350 0.001 0.000 0.193 63 E C 0.305 177.221 176.600 0.526 0.000 0.998 63 E CA 0.113 56.689 56.400 0.294 0.000 0.859 63 E CB 0.026 29.845 29.700 0.199 0.000 0.812 63 E HN 0.212 nan 8.360 nan 0.000 0.492 64 F N 3.041 123.166 119.950 0.291 0.000 2.626 64 F HA 0.077 4.605 4.527 0.002 0.000 0.353 64 F C 0.603 176.487 175.800 0.140 0.000 1.230 64 F CA -0.921 57.220 58.000 0.236 0.000 1.298 64 F CB 0.083 39.172 39.000 0.147 0.000 1.670 64 F HN -0.281 nan 8.300 nan 0.000 0.633 65 V N 0.335 120.332 119.914 0.139 0.000 3.336 65 V HA 0.264 4.385 4.120 0.001 0.000 0.304 65 V C 0.585 176.621 176.094 -0.097 0.000 1.073 65 V CA -0.982 61.324 62.300 0.011 0.000 1.074 65 V CB 0.943 32.802 31.823 0.060 0.000 1.161 65 V HN 0.409 nan 8.190 nan 0.000 0.460 66 E N 0.777 120.926 120.200 -0.084 0.000 2.502 66 E HA 0.427 4.778 4.350 0.001 0.000 0.261 66 E C 0.080 176.628 176.600 -0.087 0.000 0.974 66 E CA 1.338 57.687 56.400 -0.085 0.000 0.936 66 E CB 0.435 30.101 29.700 -0.057 0.000 0.926 66 E HN 1.276 nan 8.360 nan 0.000 0.459 67 G N 3.003 111.749 108.800 -0.089 0.000 2.315 67 G HA2 0.252 4.212 3.960 0.001 0.000 0.294 67 G HA3 0.252 4.212 3.960 0.001 0.000 0.294 67 G C -1.255 173.478 174.900 -0.280 0.000 1.300 67 G CA -0.812 44.133 45.100 -0.257 0.000 0.843 67 G HN 0.462 nan 8.290 nan 0.000 0.527 68 I N 0.809 121.132 120.570 -0.413 0.000 2.321 68 I HA 0.463 4.634 4.170 0.001 0.000 0.291 68 I C -0.947 174.922 176.117 -0.413 0.000 0.998 68 I CA -0.593 60.537 61.300 -0.284 0.000 1.227 68 I CB 1.183 39.081 38.000 -0.170 0.000 1.368 68 I HN 0.376 nan 8.210 nan 0.000 0.466 69 Y N 5.145 125.243 120.300 -0.337 0.000 2.468 69 Y HA 0.480 5.031 4.550 0.001 0.000 0.342 69 Y C 0.002 175.773 175.900 -0.216 0.000 1.021 69 Y CA -0.825 57.091 58.100 -0.306 0.000 1.079 69 Y CB 1.836 39.899 38.460 -0.663 0.000 1.226 69 Y HN 0.379 nan 8.280 nan 0.000 0.460 70 K N 2.441 122.913 120.400 0.120 0.000 2.358 70 K HA 0.680 5.000 4.320 0.001 0.000 0.260 70 K C -1.960 174.732 176.600 0.153 0.000 0.956 70 K CA -0.553 55.720 56.287 -0.022 0.000 0.834 70 K CB 1.233 33.412 32.500 -0.535 0.000 1.102 70 K HN 0.546 nan 8.250 nan 0.000 0.431 71 V N 4.281 124.298 119.914 0.171 0.000 2.370 71 V HA 0.293 4.414 4.120 0.001 0.000 0.283 71 V C -0.607 175.543 176.094 0.092 0.000 1.023 71 V CA -0.658 61.739 62.300 0.162 0.000 0.857 71 V CB 1.415 33.360 31.823 0.203 0.000 0.985 71 V HN 0.812 nan 8.190 nan 0.000 0.443 72 E N 4.997 125.245 120.200 0.081 0.000 2.176 72 E HA 0.567 4.917 4.350 0.001 0.000 0.267 72 E C -1.137 175.442 176.600 -0.035 0.000 0.893 72 E CA -0.513 55.888 56.400 0.001 0.000 0.761 72 E CB 2.519 32.194 29.700 -0.043 0.000 1.133 72 E HN 0.553 nan 8.360 nan 0.000 0.409 73 I N 2.719 123.246 120.570 -0.072 0.000 2.339 73 I HA 0.137 4.308 4.170 0.001 0.000 0.290 73 I C -0.421 175.671 176.117 -0.042 0.000 0.994 73 I CA -0.712 60.535 61.300 -0.088 0.000 1.191 73 I CB 1.205 39.116 38.000 -0.148 0.000 1.343 73 I HN 0.326 nan 8.210 nan 0.000 0.458 74 D N 5.342 125.737 120.400 -0.008 0.000 2.551 74 D HA 0.038 4.679 4.640 0.001 0.000 0.223 74 D C 1.515 177.878 176.300 0.105 0.000 1.144 74 D CA 0.093 54.155 54.000 0.103 0.000 1.025 74 D CB 0.655 41.514 40.800 0.098 0.000 1.085 74 D HN 0.620 nan 8.370 nan 0.000 0.506 75 T N -1.671 112.955 114.554 0.121 0.000 2.978 75 T HA -0.115 4.236 4.350 0.001 0.000 0.262 75 T C 1.743 176.600 174.700 0.262 0.000 1.063 75 T CA 0.402 62.567 62.100 0.109 0.000 1.140 75 T CB 0.325 69.287 68.868 0.157 0.000 0.886 75 T HN 0.187 nan 8.240 nan 0.000 0.470 76 K N 1.360 121.912 120.400 0.253 0.000 2.032 76 K HA -0.104 4.217 4.320 0.001 0.000 0.209 76 K C 2.512 179.230 176.600 0.197 0.000 1.048 76 K CA 1.641 58.069 56.287 0.234 0.000 0.927 76 K CB -0.394 32.168 32.500 0.103 0.000 0.712 76 K HN 0.322 nan 8.250 nan 0.000 0.441 77 S N 0.073 115.864 115.700 0.151 0.000 2.370 77 S HA -0.195 4.276 4.470 0.001 0.000 0.226 77 S C 1.621 176.278 174.600 0.095 0.000 1.033 77 S CA 1.434 59.699 58.200 0.109 0.000 1.011 77 S CB -0.547 62.713 63.200 0.099 0.000 0.852 77 S HN 0.446 nan 8.310 nan 0.000 0.457 78 Y N 0.835 121.109 120.300 -0.044 0.000 2.097 78 Y HA -0.209 4.342 4.550 0.002 0.000 0.282 78 Y C 1.951 177.774 175.900 -0.129 0.000 1.152 78 Y CA 1.384 59.385 58.100 -0.165 0.000 1.136 78 Y CB -0.650 37.598 38.460 -0.354 0.000 0.975 78 Y HN 0.275 nan 8.280 nan 0.000 0.498 79 W N 0.775 122.076 121.300 0.000 0.000 2.358 79 W HA -0.132 4.529 4.660 0.001 0.000 0.303 79 W C 2.449 178.907 176.519 -0.102 0.000 1.208 79 W CA 1.322 58.617 57.345 -0.083 0.000 1.274 79 W CB -0.173 29.326 29.460 0.066 0.000 1.138 79 W HN -0.077 nan 8.180 nan 0.000 0.515 80 K N 0.051 120.559 120.400 0.180 0.000 2.097 80 K HA -0.123 4.198 4.320 0.001 0.000 0.206 80 K C 2.201 178.817 176.600 0.026 0.000 1.049 80 K CA 1.369 57.712 56.287 0.093 0.000 0.933 80 K CB -0.514 32.032 32.500 0.076 0.000 0.717 80 K HN 0.100 nan 8.250 nan 0.000 0.442 81 A N 0.657 123.461 122.820 -0.027 0.000 2.067 81 A HA -0.102 4.218 4.320 0.001 0.000 0.219 81 A C 1.848 179.377 177.584 -0.091 0.000 1.158 81 A CA 1.154 53.153 52.037 -0.063 0.000 0.661 81 A CB -0.217 18.731 19.000 -0.087 0.000 0.801 81 A HN 0.129 nan 8.150 nan 0.000 0.452 82 L N -1.451 119.699 121.223 -0.123 0.000 2.509 82 L HA 0.242 4.583 4.340 0.001 0.000 0.222 82 L C 1.605 178.484 176.870 0.015 0.000 1.123 82 L CA 1.276 56.065 54.840 -0.085 0.000 0.856 82 L CB -0.051 41.937 42.059 -0.119 0.000 0.985 82 L HN 0.593 nan 8.230 nan 0.000 0.456 83 G N -0.002 108.819 108.800 0.035 0.000 2.142 83 G HA2 -0.249 3.712 3.960 0.001 0.000 0.225 83 G HA3 -0.249 3.712 3.960 0.001 0.000 0.225 83 G C -0.031 174.910 174.900 0.069 0.000 1.015 83 G CA 0.056 45.183 45.100 0.046 0.000 0.716 83 G HN 0.192 nan 8.290 nan 0.000 0.508 84 I N 1.317 121.955 120.570 0.113 0.000 2.433 84 I HA 0.534 4.705 4.170 0.001 0.000 0.292 84 I C 0.633 176.801 176.117 0.085 0.000 1.001 84 I CA -0.600 60.758 61.300 0.095 0.000 1.119 84 I CB 2.210 40.280 38.000 0.117 0.000 1.289 84 I HN 0.301 nan 8.210 nan 0.000 0.438 85 S N 7.232 122.955 115.700 0.038 0.000 2.409 85 S HA 0.590 5.061 4.470 0.001 0.000 0.308 85 S C -2.297 172.275 174.600 -0.046 0.000 1.080 85 S CA -1.075 57.141 58.200 0.026 0.000 1.081 85 S CB 0.197 63.421 63.200 0.040 0.000 1.009 85 S HN 0.358 nan 8.310 nan 0.000 0.502 86 P HA 0.350 nan 4.420 nan 0.000 0.281 86 P C 0.254 177.317 177.300 -0.395 0.000 1.281 86 P CA -0.833 62.091 63.100 -0.293 0.000 0.811 86 P CB 0.724 32.372 31.700 -0.086 0.000 1.154 87 F N 0.094 119.554 119.950 -0.817 0.000 2.188 87 F HA 0.081 4.609 4.527 0.001 0.000 0.289 87 F C 0.973 176.493 175.800 -0.467 0.000 1.082 87 F CA 0.876 58.382 58.000 -0.824 0.000 1.282 87 F CB -0.590 37.703 39.000 -1.179 0.000 1.060 87 F HN 0.268 nan 8.300 nan 0.000 0.493 88 H N 0.403 119.449 119.070 -0.040 0.000 2.551 88 H HA 0.163 4.720 4.556 0.001 0.000 0.358 88 H C 1.226 176.485 175.328 -0.115 0.000 1.151 88 H CA -0.160 55.867 56.048 -0.035 0.000 1.374 88 H CB 0.652 30.565 29.762 0.251 0.000 1.473 88 H HN 0.043 nan 8.280 nan 0.000 0.574 89 E N 1.233 121.369 120.200 -0.107 0.000 2.047 89 E HA -0.056 4.295 4.350 0.001 0.000 0.191 89 E C -0.104 176.307 176.600 -0.314 0.000 0.987 89 E CA 1.310 57.511 56.400 -0.331 0.000 0.799 89 E CB 0.101 29.432 29.700 -0.616 0.000 0.752 89 E HN 0.684 nan 8.360 nan 0.000 0.449 90 H N -2.229 116.879 119.070 0.062 0.000 2.990 90 H HA 0.624 5.181 4.556 0.001 0.000 0.343 90 H C -1.074 174.162 175.328 -0.155 0.000 1.270 90 H CA -0.755 55.280 56.048 -0.022 0.000 1.118 90 H CB 1.621 31.360 29.762 -0.038 0.000 1.861 90 H HN 0.063 nan 8.280 nan 0.000 0.544 91 A N 0.978 123.644 122.820 -0.255 0.000 2.290 91 A HA 0.498 4.818 4.320 0.001 0.000 0.310 91 A C -0.459 176.944 177.584 -0.301 0.000 1.202 91 A CA -0.323 51.207 52.037 -0.845 0.000 0.837 91 A CB 0.624 18.926 19.000 -1.163 0.000 1.139 91 A HN 0.728 nan 8.150 nan 0.000 0.509 92 E N 1.273 121.399 120.200 -0.124 0.000 2.314 92 E HA 0.611 4.962 4.350 0.001 0.000 0.272 92 E C -2.092 174.572 176.600 0.106 0.000 0.884 92 E CA -0.552 55.862 56.400 0.024 0.000 0.753 92 E CB 2.333 32.063 29.700 0.050 0.000 1.213 92 E HN 0.635 nan 8.360 nan 0.000 0.432 93 V N 3.997 123.982 119.914 0.118 0.000 2.932 93 V HA 0.530 4.651 4.120 0.001 0.000 0.307 93 V C -1.609 174.619 176.094 0.222 0.000 1.147 93 V CA -0.497 61.912 62.300 0.182 0.000 0.951 93 V CB 2.111 34.053 31.823 0.199 0.000 1.031 93 V HN 0.532 nan 8.190 nan 0.000 0.426 94 V N 7.374 127.420 119.914 0.220 0.000 2.495 94 V HA 0.737 4.858 4.120 0.001 0.000 0.298 94 V C -0.517 175.776 176.094 0.332 0.000 1.031 94 V CA -0.404 62.020 62.300 0.207 0.000 0.871 94 V CB 1.360 33.269 31.823 0.143 0.000 0.988 94 V HN 0.893 nan 8.190 nan 0.000 0.432 95 F N 0.912 120.952 119.950 0.150 0.000 2.645 95 F HA 0.744 5.272 4.527 0.001 0.000 0.310 95 F C -0.382 175.495 175.800 0.128 0.000 1.102 95 F CA -0.825 57.249 58.000 0.123 0.000 0.952 95 F CB 1.495 40.556 39.000 0.101 0.000 1.326 95 F HN 0.260 nan 8.300 nan 0.000 0.456 96 T N 2.198 116.881 114.554 0.215 0.000 2.806 96 T HA 0.702 5.053 4.350 0.001 0.000 0.290 96 T C -0.237 174.572 174.700 0.183 0.000 0.966 96 T CA -0.142 62.018 62.100 0.100 0.000 1.060 96 T CB 1.063 69.986 68.868 0.091 0.000 0.927 96 T HN 0.907 nan 8.240 nan 0.000 0.485 97 A N 3.488 126.320 122.820 0.020 0.000 2.350 97 A HA 0.690 5.011 4.320 0.001 0.000 0.324 97 A C 0.529 178.060 177.584 -0.089 0.000 1.118 97 A CA -0.855 51.113 52.037 -0.116 0.000 0.783 97 A CB 0.470 19.082 19.000 -0.646 0.000 1.236 97 A HN 0.828 nan 8.150 nan 0.000 0.457 98 N N 0.660 119.399 118.700 0.064 0.000 2.741 98 N HA -0.175 4.565 4.740 0.001 0.000 0.250 98 N C 0.052 175.568 175.510 0.010 0.000 1.115 98 N CA 1.351 54.407 53.050 0.011 0.000 0.724 98 N CB -0.664 37.718 38.487 -0.174 0.000 1.090 98 N HN 0.848 nan 8.380 nan 0.000 0.558 99 D N -0.247 120.180 120.400 0.044 0.000 2.355 99 D HA 0.137 4.778 4.640 0.001 0.000 0.218 99 D C 0.269 176.587 176.300 0.030 0.000 1.004 99 D CA 0.689 54.705 54.000 0.027 0.000 0.880 99 D CB 0.188 41.007 40.800 0.032 0.000 0.911 99 D HN 0.237 nan 8.370 nan 0.000 0.528 100 S N -0.275 115.451 115.700 0.042 0.000 2.624 100 S HA 0.573 5.044 4.470 0.001 0.000 0.246 100 S C 0.307 174.922 174.600 0.026 0.000 1.072 100 S CA -0.057 58.161 58.200 0.031 0.000 1.045 100 S CB 0.803 64.023 63.200 0.034 0.000 0.851 100 S HN 0.472 nan 8.310 nan 0.000 0.480 101 G N 3.007 111.820 108.800 0.023 0.000 2.712 101 G HA2 -0.110 3.851 3.960 0.001 0.000 0.683 101 G HA3 -0.110 3.851 3.960 0.001 0.000 0.683 101 G C -3.366 171.553 174.900 0.032 0.000 1.320 101 G CA -1.334 43.779 45.100 0.021 0.000 0.847 101 G HN 0.122 nan 8.290 nan 0.000 0.553 102 P HA 0.316 nan 4.420 nan 0.000 0.264 102 P C -0.255 177.084 177.300 0.066 0.000 1.193 102 P CA 0.313 63.449 63.100 0.060 0.000 0.763 102 P CB 0.645 32.385 31.700 0.067 0.000 0.810 103 R N 2.657 123.226 120.500 0.116 0.000 2.867 103 R HA 0.508 4.849 4.340 0.001 0.000 0.268 103 R C 0.276 176.614 176.300 0.064 0.000 1.014 103 R CA -1.042 55.048 56.100 -0.018 0.000 0.946 103 R CB 1.833 31.979 30.300 -0.256 0.000 1.208 103 R HN 0.484 nan 8.270 nan 0.000 0.477 104 R N 0.934 121.383 120.500 -0.086 0.000 2.407 104 R HA 0.441 4.782 4.340 0.001 0.000 0.303 104 R C -0.887 175.322 176.300 -0.153 0.000 0.981 104 R CA -0.461 55.660 56.100 0.034 0.000 0.905 104 R CB 1.096 31.408 30.300 0.020 0.000 1.099 104 R HN 0.438 nan 8.270 nan 0.000 0.459 105 Y N 0.143 120.501 120.300 0.097 0.000 2.391 105 Y HA 0.295 4.846 4.550 0.001 0.000 0.341 105 Y C 0.059 175.944 175.900 -0.024 0.000 0.965 105 Y CA -0.660 57.460 58.100 0.033 0.000 1.067 105 Y CB 2.564 41.078 38.460 0.090 0.000 1.199 105 Y HN 0.417 nan 8.280 nan 0.000 0.450 106 T N 5.135 119.729 114.554 0.066 0.000 2.770 106 T HA 0.455 4.806 4.350 0.001 0.000 0.283 106 T C -0.489 174.199 174.700 -0.020 0.000 0.988 106 T CA -0.533 61.577 62.100 0.017 0.000 0.957 106 T CB 0.441 69.308 68.868 -0.002 0.000 0.930 106 T HN 0.237 nan 8.240 nan 0.000 0.443 107 I N 3.460 124.008 120.570 -0.038 0.000 2.301 107 I HA 0.446 4.617 4.170 0.001 0.000 0.292 107 I C 0.546 176.634 176.117 -0.049 0.000 1.046 107 I CA -1.084 60.179 61.300 -0.061 0.000 1.282 107 I CB 0.143 38.113 38.000 -0.050 0.000 1.409 107 I HN 0.661 nan 8.210 nan 0.000 0.484 108 A N 6.192 128.989 122.820 -0.038 0.000 2.258 108 A HA 0.823 5.144 4.320 0.001 0.000 0.316 108 A C 0.042 177.618 177.584 -0.015 0.000 1.279 108 A CA -0.477 51.541 52.037 -0.030 0.000 0.876 108 A CB 0.661 19.649 19.000 -0.020 0.000 1.170 108 A HN 0.775 nan 8.150 nan 0.000 0.520 109 A N 2.355 125.159 122.820 -0.027 0.000 2.330 109 A HA 0.705 5.026 4.320 0.001 0.000 0.327 109 A C -0.960 176.630 177.584 0.010 0.000 1.155 109 A CA -0.469 51.565 52.037 -0.005 0.000 0.803 109 A CB 0.920 19.887 19.000 -0.055 0.000 1.208 109 A HN 1.353 nan 8.150 nan 0.000 0.477 110 L N 3.244 124.510 121.223 0.071 0.000 2.325 110 L HA 0.650 4.990 4.340 0.001 0.000 0.281 110 L C -1.211 175.765 176.870 0.176 0.000 1.004 110 L CA -0.208 54.690 54.840 0.096 0.000 0.823 110 L CB 1.020 43.135 42.059 0.093 0.000 1.236 110 L HN 0.614 nan 8.230 nan 0.000 0.415 111 L N 4.400 125.745 121.223 0.204 0.000 2.322 111 L HA 0.683 5.023 4.340 0.001 0.000 0.281 111 L C -0.107 177.108 176.870 0.575 0.000 1.014 111 L CA -0.360 54.712 54.840 0.387 0.000 0.815 111 L CB 1.756 44.002 42.059 0.311 0.000 1.247 111 L HN 0.609 nan 8.230 nan 0.000 0.421 112 S N 2.099 118.106 115.700 0.512 0.000 2.634 112 S HA 0.464 4.935 4.470 0.001 0.000 0.296 112 S C -2.002 172.595 174.600 -0.005 0.000 1.104 112 S CA -1.039 57.325 58.200 0.274 0.000 0.920 112 S CB 2.370 65.663 63.200 0.155 0.000 1.111 112 S HN 0.367 nan 8.310 nan 0.000 0.493 113 P HA -0.077 nan 4.420 nan 0.000 0.216 113 P C 0.067 177.252 177.300 -0.193 0.000 1.150 113 P CA 1.459 64.133 63.100 -0.710 0.000 0.843 113 P CB 0.047 31.427 31.700 -0.534 0.000 0.787 114 Y N -2.047 118.225 120.300 -0.046 0.000 2.612 114 Y HA 0.461 5.011 4.550 0.001 0.000 0.250 114 Y C 0.650 176.631 175.900 0.136 0.000 1.175 114 Y CA -0.114 57.998 58.100 0.020 0.000 1.205 114 Y CB 0.603 38.989 38.460 -0.123 0.000 1.201 114 Y HN -0.172 nan 8.280 nan 0.000 0.532 115 S N 0.115 116.007 115.700 0.321 0.000 2.537 115 S HA 0.637 5.107 4.470 0.001 0.000 0.271 115 S C -1.744 173.000 174.600 0.241 0.000 1.148 115 S CA -0.521 57.801 58.200 0.202 0.000 0.868 115 S CB 0.758 64.017 63.200 0.097 0.000 1.115 115 S HN 0.199 nan 8.310 nan 0.000 0.461 116 Y N 0.260 120.595 120.300 0.058 0.000 2.625 116 Y HA 0.841 5.392 4.550 0.001 0.000 0.338 116 Y C -0.734 175.177 175.900 0.017 0.000 1.123 116 Y CA -0.842 57.284 58.100 0.044 0.000 1.046 116 Y CB 0.997 39.468 38.460 0.018 0.000 1.299 116 Y HN 0.667 nan 8.280 nan 0.000 0.464 117 S N 0.428 116.282 115.700 0.257 0.000 2.542 117 S HA 0.847 5.317 4.470 0.001 0.000 0.293 117 S C -0.977 173.755 174.600 0.219 0.000 1.089 117 S CA -0.207 58.092 58.200 0.165 0.000 0.961 117 S CB 1.613 64.858 63.200 0.076 0.000 1.062 117 S HN 1.304 nan 8.310 nan 0.000 0.483 118 T N -0.320 114.340 114.554 0.177 0.000 2.848 118 T HA 0.727 5.078 4.350 0.001 0.000 0.285 118 T C -0.705 174.028 174.700 0.054 0.000 0.995 118 T CA -0.587 61.579 62.100 0.110 0.000 0.970 118 T CB 1.414 70.356 68.868 0.124 0.000 0.976 118 T HN 0.622 nan 8.240 nan 0.000 0.441 119 T N 2.310 116.874 114.554 0.016 0.000 2.848 119 T HA 0.715 5.066 4.350 0.001 0.000 0.285 119 T C -0.252 174.421 174.700 -0.043 0.000 0.995 119 T CA -0.721 61.376 62.100 -0.006 0.000 0.970 119 T CB 1.476 70.344 68.868 0.000 0.000 0.976 119 T HN 1.040 nan 8.240 nan 0.000 0.441 120 A N 2.929 125.709 122.820 -0.067 0.000 2.252 120 A HA 0.651 4.971 4.320 0.001 0.000 0.309 120 A C -0.127 177.421 177.584 -0.060 0.000 1.285 120 A CA -0.539 51.436 52.037 -0.104 0.000 0.900 120 A CB 0.198 19.092 19.000 -0.177 0.000 1.157 120 A HN 0.697 nan 8.150 nan 0.000 0.536 121 V N 4.267 124.148 119.914 -0.055 0.000 2.333 121 V HA 0.335 4.456 4.120 0.001 0.000 0.274 121 V C -0.206 175.824 176.094 -0.106 0.000 1.028 121 V CA -0.353 61.911 62.300 -0.060 0.000 0.851 121 V CB 1.049 32.847 31.823 -0.041 0.000 1.000 121 V HN 0.586 nan 8.190 nan 0.000 0.456 122 V N 4.781 124.604 119.914 -0.152 0.000 2.409 122 V HA 0.655 4.776 4.120 0.001 0.000 0.291 122 V C 0.266 176.226 176.094 -0.224 0.000 1.020 122 V CA -0.350 61.763 62.300 -0.311 0.000 0.848 122 V CB 1.973 33.593 31.823 -0.339 0.000 0.990 122 V HN 0.988 nan 8.190 nan 0.000 0.430 123 T N 1.234 115.649 114.554 -0.232 0.000 2.908 123 T HA 0.715 5.066 4.350 0.001 0.000 0.290 123 T C -0.613 174.016 174.700 -0.118 0.000 1.034 123 T CA -0.754 61.266 62.100 -0.133 0.000 1.010 123 T CB 2.486 71.304 68.868 -0.083 0.000 1.068 123 T HN 0.525 nan 8.240 nan 0.000 0.481 124 N N 0.000 118.657 118.700 -0.072 0.000 1.763 124 N HA 0.000 4.741 4.740 0.001 0.000 0.220 124 N CA 0.000 53.022 53.050 -0.046 0.000 0.885 124 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667