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 2qpf_1_C DATA FIRST_RESID 8 DATA SEQUENCE SKXPLMVKVL DAVRGSPAVD VAVKVFKKTS EGSWEPFASG KTAESGELHG DATA SEQUENCE LTTDEKFVEG VYRVELDTKS YWKTLGISPF HEFADVVFTA NDSGHRHYTI DATA SEQUENCE AALLSPYSYS TTAVVSN 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.679 174.600 0.131 0.000 1.055 8 S CA 0.000 58.235 58.200 0.058 0.000 1.107 8 S CB 0.000 63.220 63.200 0.033 0.000 0.593 12 L N 1.613 122.663 121.223 -0.288 0.000 2.504 12 L HA 0.608 4.949 4.340 0.000 0.000 0.265 12 L C -1.156 175.617 176.870 -0.161 0.000 0.975 12 L CA -0.421 54.257 54.840 -0.269 0.000 0.864 12 L CB 1.475 43.144 42.059 -0.650 0.000 1.212 12 L HN -0.037 nan 8.230 nan 0.000 0.416 13 M N 4.210 123.761 119.600 -0.082 0.000 2.598 13 M HA 0.753 5.233 4.480 0.000 0.000 0.317 13 M C -1.039 175.195 176.300 -0.110 0.000 1.179 13 M CA -0.993 54.248 55.300 -0.100 0.000 0.936 13 M CB 2.449 35.025 32.600 -0.039 0.000 1.713 13 M HN 0.227 nan 8.290 nan 0.000 0.460 14 V N 1.944 121.758 119.914 -0.167 0.000 2.588 14 V HA 0.543 4.663 4.120 0.000 0.000 0.304 14 V C -0.775 175.217 176.094 -0.170 0.000 1.042 14 V CA -0.902 61.313 62.300 -0.141 0.000 0.877 14 V CB 2.112 33.856 31.823 -0.131 0.000 0.996 14 V HN 0.759 nan 8.190 nan 0.000 0.425 15 K N 3.593 123.919 120.400 -0.124 0.000 2.471 15 K HA 0.804 5.124 4.320 0.000 0.000 0.252 15 K C -1.679 174.860 176.600 -0.100 0.000 0.938 15 K CA -0.687 55.532 56.287 -0.112 0.000 0.796 15 K CB 2.701 35.157 32.500 -0.074 0.000 1.161 15 K HN 0.418 nan 8.250 nan 0.000 0.425 16 V N 4.125 123.967 119.914 -0.120 0.000 2.638 16 V HA 0.495 4.615 4.120 0.000 0.000 0.306 16 V C -0.528 175.490 176.094 -0.127 0.000 1.052 16 V CA -0.944 61.273 62.300 -0.140 0.000 0.885 16 V CB 1.745 33.433 31.823 -0.225 0.000 0.999 16 V HN 0.625 nan 8.190 nan 0.000 0.424 17 L N 2.756 123.927 121.223 -0.086 0.000 2.333 17 L HA 0.671 5.011 4.340 0.000 0.000 0.269 17 L C -0.780 176.074 176.870 -0.027 0.000 1.010 17 L CA -0.589 54.224 54.840 -0.045 0.000 0.818 17 L CB 2.201 44.261 42.059 0.001 0.000 1.306 17 L HN 0.592 nan 8.230 nan 0.000 0.430 18 D N 0.919 121.334 120.400 0.024 0.000 2.392 18 D HA 0.362 5.002 4.640 0.000 0.000 0.228 18 D C 0.357 176.767 176.300 0.182 0.000 1.074 18 D CA -0.368 53.706 54.000 0.125 0.000 0.838 18 D CB 2.219 43.105 40.800 0.143 0.000 1.067 18 D HN 0.596 nan 8.370 nan 0.000 0.511 19 A N 3.280 126.244 122.820 0.240 0.000 2.167 19 A HA 0.030 4.350 4.320 0.000 0.000 0.214 19 A C 1.846 179.545 177.584 0.192 0.000 1.151 19 A CA 0.508 52.659 52.037 0.189 0.000 0.735 19 A CB 0.149 19.254 19.000 0.174 0.000 0.802 19 A HN 0.479 nan 8.150 nan 0.000 0.467 20 V N -0.560 119.519 119.914 0.275 0.000 2.500 20 V HA -0.078 4.042 4.120 0.000 0.000 0.243 20 V C 2.391 178.591 176.094 0.178 0.000 1.039 20 V CA 1.678 64.113 62.300 0.225 0.000 1.053 20 V CB -0.528 31.472 31.823 0.295 0.000 0.695 20 V HN 0.510 nan 8.190 nan 0.000 0.463 21 R N 0.116 120.732 120.500 0.195 0.000 2.254 21 R HA 0.258 4.598 4.340 0.000 0.000 0.195 21 R C 1.396 177.756 176.300 0.100 0.000 0.957 21 R CA 0.642 56.824 56.100 0.135 0.000 1.024 21 R CB 0.132 30.512 30.300 0.134 0.000 0.952 21 R HN 0.534 nan 8.270 nan 0.000 0.484 22 G N 1.935 110.797 108.800 0.103 0.000 2.324 22 G HA2 -0.276 3.684 3.960 0.000 0.000 0.292 22 G HA3 -0.276 3.684 3.960 0.000 0.000 0.292 22 G C -0.214 174.722 174.900 0.060 0.000 1.079 22 G CA 0.509 45.653 45.100 0.074 0.000 1.026 22 G HN 0.444 nan 8.290 nan 0.000 0.506 23 S N -1.712 114.027 115.700 0.064 0.000 2.625 23 S HA 0.868 5.338 4.470 0.000 0.000 0.271 23 S C -3.172 171.447 174.600 0.032 0.000 1.161 23 S CA -1.458 56.771 58.200 0.047 0.000 0.820 23 S CB 2.790 66.024 63.200 0.056 0.000 1.137 23 S HN 0.110 nan 8.310 nan 0.000 0.470 24 P HA 0.364 nan 4.420 nan 0.000 0.269 24 P C -0.942 176.342 177.300 -0.026 0.000 1.209 24 P CA -0.146 62.945 63.100 -0.016 0.000 0.776 24 P CB 0.255 31.946 31.700 -0.015 0.000 0.876 25 A N 3.225 125.974 122.820 -0.118 0.000 2.415 25 A HA 0.374 4.695 4.320 0.000 0.000 0.309 25 A C -0.059 177.428 177.584 -0.162 0.000 1.356 25 A CA -0.316 51.569 52.037 -0.252 0.000 0.998 25 A CB -0.549 18.041 19.000 -0.682 0.000 1.145 25 A HN 0.359 nan 8.150 nan 0.000 0.545 26 V N 3.051 122.981 119.914 0.026 0.000 2.567 26 V HA 0.263 4.383 4.120 0.000 0.000 0.289 26 V C 0.342 176.470 176.094 0.058 0.000 1.049 26 V CA -0.283 62.031 62.300 0.023 0.000 0.969 26 V CB 0.978 32.822 31.823 0.036 0.000 0.995 26 V HN 0.971 nan 8.190 nan 0.000 0.471 27 D N 1.333 121.734 120.400 0.001 0.000 2.772 27 D HA -0.142 4.498 4.640 0.000 0.000 0.233 27 D C -0.013 176.295 176.300 0.014 0.000 1.143 27 D CA 0.539 54.542 54.000 0.005 0.000 0.700 27 D CB -0.806 40.005 40.800 0.019 0.000 1.076 27 D HN 0.334 nan 8.370 nan 0.000 0.430 28 V N 0.453 120.332 119.914 -0.058 0.000 2.479 28 V HA 0.362 4.482 4.120 0.000 0.000 0.281 28 V C 1.189 177.232 176.094 -0.084 0.000 1.031 28 V CA -0.102 62.132 62.300 -0.109 0.000 1.038 28 V CB 1.313 32.970 31.823 -0.277 0.000 0.981 28 V HN 0.370 nan 8.190 nan 0.000 0.478 29 A N 5.914 128.702 122.820 -0.053 0.000 2.409 29 A HA 0.572 4.893 4.320 0.000 0.000 0.267 29 A C -0.297 177.241 177.584 -0.076 0.000 1.127 29 A CA -0.186 51.818 52.037 -0.055 0.000 0.795 29 A CB 0.298 19.279 19.000 -0.031 0.000 1.061 29 A HN 0.686 nan 8.150 nan 0.000 0.502 30 V N 3.858 123.718 119.914 -0.090 0.000 2.540 30 V HA 0.422 4.542 4.120 0.000 0.000 0.302 30 V C -0.032 175.987 176.094 -0.124 0.000 1.035 30 V CA -0.583 61.655 62.300 -0.103 0.000 0.873 30 V CB 1.686 33.445 31.823 -0.108 0.000 0.992 30 V HN 0.917 nan 8.190 nan 0.000 0.428 31 K N 3.319 123.634 120.400 -0.143 0.000 2.397 31 K HA 0.769 5.089 4.320 0.000 0.000 0.253 31 K C -1.450 174.962 176.600 -0.314 0.000 0.932 31 K CA -0.637 55.490 56.287 -0.267 0.000 0.795 31 K CB 2.575 34.923 32.500 -0.254 0.000 1.159 31 K HN 0.452 nan 8.250 nan 0.000 0.424 32 V N 4.068 123.750 119.914 -0.387 0.000 2.513 32 V HA 0.545 4.665 4.120 0.000 0.000 0.299 32 V C -0.853 175.024 176.094 -0.362 0.000 1.035 32 V CA -0.790 61.400 62.300 -0.182 0.000 0.889 32 V CB 0.824 32.700 31.823 0.088 0.000 0.988 32 V HN 0.551 nan 8.190 nan 0.000 0.440 33 F N 2.322 122.305 119.950 0.056 0.000 2.577 33 F HA 0.676 5.203 4.527 0.000 0.000 0.318 33 F C 0.034 175.921 175.800 0.144 0.000 1.065 33 F CA -0.859 57.210 58.000 0.115 0.000 0.929 33 F CB 2.033 41.022 39.000 -0.018 0.000 1.237 33 F HN 0.286 nan 8.300 nan 0.000 0.468 34 K N 1.894 122.491 120.400 0.328 0.000 2.324 34 K HA 0.390 4.710 4.320 0.000 0.000 0.253 34 K C -0.971 175.657 176.600 0.046 0.000 0.932 34 K CA -0.855 55.368 56.287 -0.108 0.000 0.799 34 K CB 1.815 34.075 32.500 -0.400 0.000 1.154 34 K HN 0.669 nan 8.250 nan 0.000 0.425 35 K N 1.794 122.089 120.400 -0.175 0.000 2.270 35 K HA 0.126 4.446 4.320 0.000 0.000 0.276 35 K C -0.296 176.124 176.600 -0.299 0.000 1.023 35 K CA -0.200 55.838 56.287 -0.414 0.000 0.955 35 K CB 0.852 32.970 32.500 -0.637 0.000 0.975 35 K HN 0.771 nan 8.250 nan 0.000 0.471 36 T N -0.438 113.955 114.554 -0.269 0.000 2.937 36 T HA 0.176 4.526 4.350 0.000 0.000 0.283 36 T C 1.122 175.713 174.700 -0.182 0.000 1.012 36 T CA -0.713 61.280 62.100 -0.178 0.000 0.997 36 T CB 1.485 70.281 68.868 -0.120 0.000 1.136 36 T HN 0.493 nan 8.240 nan 0.000 0.551 37 S N 0.642 116.265 115.700 -0.128 0.000 2.370 37 S HA -0.128 4.342 4.470 0.000 0.000 0.226 37 S C 1.803 176.332 174.600 -0.118 0.000 1.033 37 S CA 1.091 59.224 58.200 -0.111 0.000 1.011 37 S CB -0.460 62.694 63.200 -0.077 0.000 0.852 37 S HN 0.747 nan 8.310 nan 0.000 0.457 38 E N 0.511 120.643 120.200 -0.114 0.000 2.347 38 E HA 0.068 4.419 4.350 0.000 0.000 0.196 38 E C 1.383 177.893 176.600 -0.151 0.000 1.008 38 E CA 0.701 57.034 56.400 -0.110 0.000 0.852 38 E CB -0.400 29.248 29.700 -0.088 0.000 0.783 38 E HN 0.645 nan 8.360 nan 0.000 0.505 39 G N 1.799 110.470 108.800 -0.214 0.000 2.167 39 G HA2 -0.224 3.736 3.960 0.000 0.000 0.194 39 G HA3 -0.224 3.736 3.960 0.000 0.000 0.194 39 G C 0.198 174.855 174.900 -0.405 0.000 1.027 39 G CA 0.413 45.327 45.100 -0.309 0.000 0.717 39 G HN 0.350 nan 8.290 nan 0.000 0.501 40 S N -0.987 114.497 115.700 -0.360 0.000 2.638 40 S HA 0.752 5.223 4.470 0.000 0.000 0.298 40 S C -0.272 174.109 174.600 -0.366 0.000 1.111 40 S CA -0.963 57.042 58.200 -0.325 0.000 1.027 40 S CB 1.485 64.604 63.200 -0.135 0.000 1.064 40 S HN 0.498 nan 8.310 nan 0.000 0.525 41 W N 1.780 123.031 121.300 -0.082 0.000 2.357 41 W HA 0.363 5.023 4.660 -0.000 0.000 0.317 41 W C 0.466 177.029 176.519 0.073 0.000 1.101 41 W CA -0.578 56.730 57.345 -0.062 0.000 1.380 41 W CB 0.596 29.890 29.460 -0.277 0.000 1.266 41 W HN 0.786 nan 8.180 nan 0.000 0.419 42 E N 3.969 124.388 120.200 0.365 0.000 2.231 42 E HA 0.476 4.826 4.350 0.000 0.000 0.277 42 E C -2.497 174.358 176.600 0.426 0.000 0.999 42 E CA -2.538 54.053 56.400 0.319 0.000 0.827 42 E CB 1.242 31.052 29.700 0.182 0.000 1.101 42 E HN 0.040 nan 8.360 nan 0.000 0.393 43 P HA -0.025 nan 4.420 nan 0.000 0.268 43 P C -1.137 176.240 177.300 0.129 0.000 1.205 43 P CA 0.013 63.159 63.100 0.077 0.000 0.771 43 P CB 0.280 31.981 31.700 0.001 0.000 0.858 44 F N 2.827 122.714 119.950 -0.107 0.000 2.549 44 F HA 0.592 5.119 4.527 0.000 0.000 0.275 44 F C 0.110 175.879 175.800 -0.053 0.000 0.990 44 F CA 0.545 58.547 58.000 0.003 0.000 1.274 44 F CB 0.289 39.373 39.000 0.139 0.000 1.064 44 F HN 0.386 nan 8.300 nan 0.000 0.715 45 A N -0.324 122.423 122.820 -0.123 0.000 2.610 45 A HA 0.696 5.016 4.320 0.000 0.000 0.291 45 A C -1.175 176.295 177.584 -0.191 0.000 1.086 45 A CA 0.067 51.974 52.037 -0.217 0.000 0.677 45 A CB 0.765 19.635 19.000 -0.218 0.000 1.278 45 A HN 0.531 nan 8.150 nan 0.000 0.414 46 S N -0.835 114.762 115.700 -0.171 0.000 2.565 46 S HA 0.947 5.417 4.470 0.000 0.000 0.269 46 S C -0.289 174.238 174.600 -0.121 0.000 1.153 46 S CA 0.016 58.123 58.200 -0.156 0.000 0.835 46 S CB 1.204 64.308 63.200 -0.160 0.000 1.122 46 S HN 2.649 nan 8.310 nan 0.000 0.462 47 G N 0.712 109.447 108.800 -0.108 0.000 2.428 47 G HA2 0.606 4.566 3.960 0.000 0.000 0.304 47 G HA3 0.606 4.566 3.960 0.000 0.000 0.304 47 G C -2.338 172.511 174.900 -0.084 0.000 1.303 47 G CA -0.949 44.096 45.100 -0.091 0.000 0.825 47 G HN 0.746 nan 8.290 nan 0.000 0.484 48 K N 0.265 120.620 120.400 -0.075 0.000 2.426 48 K HA 0.593 4.913 4.320 0.000 0.000 0.251 48 K C -0.171 176.381 176.600 -0.080 0.000 0.941 48 K CA -0.740 55.504 56.287 -0.071 0.000 0.808 48 K CB 2.197 34.667 32.500 -0.050 0.000 1.265 48 K HN 0.794 nan 8.250 nan 0.000 0.432 49 T N -0.562 113.936 114.554 -0.094 0.000 2.930 49 T HA 0.353 4.703 4.350 0.000 0.000 0.306 49 T C 0.577 175.237 174.700 -0.067 0.000 1.045 49 T CA -0.721 61.316 62.100 -0.104 0.000 1.134 49 T CB 1.056 69.845 68.868 -0.133 0.000 0.961 49 T HN 0.600 nan 8.240 nan 0.000 0.545 50 A N 2.257 125.042 122.820 -0.058 0.000 2.275 50 A HA 0.350 4.670 4.320 0.000 0.000 0.282 50 A C 1.468 179.040 177.584 -0.020 0.000 1.275 50 A CA -0.484 51.538 52.037 -0.026 0.000 0.842 50 A CB -0.126 18.873 19.000 -0.001 0.000 1.280 50 A HN 0.957 nan 8.150 nan 0.000 0.508 51 E N -0.225 119.972 120.200 -0.005 0.000 2.265 51 E HA -0.142 4.208 4.350 0.000 0.000 0.196 51 E C 1.998 178.598 176.600 -0.001 0.000 0.996 51 E CA 1.338 57.738 56.400 -0.001 0.000 0.832 51 E CB -0.176 29.526 29.700 0.005 0.000 0.756 51 E HN 0.725 nan 8.360 nan 0.000 0.491 52 S N -0.586 115.115 115.700 0.001 0.000 2.515 52 S HA 0.039 4.509 4.470 0.000 0.000 0.231 52 S C 1.749 176.336 174.600 -0.021 0.000 0.987 52 S CA 0.531 58.733 58.200 0.004 0.000 0.936 52 S CB 0.137 63.355 63.200 0.031 0.000 0.766 52 S HN 0.383 nan 8.310 nan 0.000 0.528 53 G N 0.549 109.322 108.800 -0.045 0.000 2.179 53 G HA2 -0.241 3.720 3.960 0.000 0.000 0.260 53 G HA3 -0.241 3.720 3.960 0.000 0.000 0.260 53 G C -0.259 174.572 174.900 -0.116 0.000 0.977 53 G CA 0.277 45.327 45.100 -0.083 0.000 0.641 53 G HN 0.626 nan 8.290 nan 0.000 0.533 54 E N -0.688 119.440 120.200 -0.121 0.000 2.202 54 E HA 0.678 5.028 4.350 0.000 0.000 0.272 54 E C -0.835 175.573 176.600 -0.319 0.000 0.951 54 E CA -1.024 55.232 56.400 -0.240 0.000 0.813 54 E CB 2.239 31.794 29.700 -0.242 0.000 1.151 54 E HN 0.177 nan 8.360 nan 0.000 0.398 55 L N 2.841 123.809 121.223 -0.426 0.000 2.343 55 L HA 0.369 4.709 4.340 0.000 0.000 0.278 55 L C -1.499 175.103 176.870 -0.447 0.000 0.996 55 L CA -0.252 54.388 54.840 -0.333 0.000 0.831 55 L CB 0.675 42.612 42.059 -0.203 0.000 1.232 55 L HN 0.567 nan 8.230 nan 0.000 0.413 56 H N 2.715 121.744 119.070 -0.069 0.000 2.651 56 H HA 0.724 5.280 4.556 0.000 0.000 0.353 56 H C 0.779 176.057 175.328 -0.083 0.000 1.178 56 H CA -0.274 55.729 56.048 -0.075 0.000 1.224 56 H CB 1.799 31.524 29.762 -0.061 0.000 1.702 56 H HN 0.781 nan 8.280 nan 0.000 0.550 57 G N 0.490 109.316 108.800 0.044 0.000 2.147 57 G HA2 -0.281 3.680 3.960 0.000 0.000 0.244 57 G HA3 -0.281 3.680 3.960 0.000 0.000 0.244 57 G C 0.792 175.647 174.900 -0.074 0.000 1.005 57 G CA 0.505 45.591 45.100 -0.024 0.000 0.713 57 G HN 0.543 nan 8.290 nan 0.000 0.515 58 L N -1.132 120.030 121.223 -0.102 0.000 2.093 58 L HA 0.187 4.527 4.340 0.000 0.000 0.208 58 L C 1.748 178.513 176.870 -0.175 0.000 1.085 58 L CA 2.081 56.839 54.840 -0.137 0.000 0.755 58 L CB -0.003 41.972 42.059 -0.140 0.000 0.904 58 L HN 0.516 nan 8.230 nan 0.000 0.435 59 T N -2.623 111.836 114.554 -0.159 0.000 2.648 59 T HA 0.406 4.756 4.350 0.000 0.000 0.304 59 T C -1.047 173.614 174.700 -0.065 0.000 1.312 59 T CA -0.070 61.948 62.100 -0.137 0.000 1.023 59 T CB 1.506 70.330 68.868 -0.073 0.000 1.612 59 T HN 0.149 nan 8.240 nan 0.000 0.487 60 T N -0.995 113.575 114.554 0.028 0.000 2.887 60 T HA 0.495 4.845 4.350 0.000 0.000 0.292 60 T C 0.318 175.137 174.700 0.198 0.000 1.087 60 T CA -0.632 61.508 62.100 0.066 0.000 1.009 60 T CB 1.543 70.438 68.868 0.045 0.000 1.203 60 T HN 0.460 nan 8.240 nan 0.000 0.518 61 D N 0.493 120.998 120.400 0.175 0.000 2.149 61 D HA -0.091 4.549 4.640 0.000 0.000 0.198 61 D C 1.647 178.047 176.300 0.167 0.000 0.990 61 D CA 1.440 55.570 54.000 0.216 0.000 0.839 61 D CB 0.120 40.943 40.800 0.038 0.000 0.948 61 D HN 0.672 nan 8.370 nan 0.000 0.460 62 E N 0.641 120.910 120.200 0.116 0.000 2.106 62 E HA -0.068 4.282 4.350 0.000 0.000 0.192 62 E C 1.990 178.715 176.600 0.207 0.000 0.984 62 E CA 0.817 57.286 56.400 0.116 0.000 0.806 62 E CB 0.063 29.805 29.700 0.070 0.000 0.750 62 E HN 0.217 nan 8.360 nan 0.000 0.458 63 K N -0.441 120.108 120.400 0.248 0.000 2.186 63 K HA 0.024 4.344 4.320 0.000 0.000 0.202 63 K C 0.267 177.222 176.600 0.590 0.000 1.052 63 K CA 0.084 56.565 56.287 0.322 0.000 0.965 63 K CB 0.073 32.685 32.500 0.187 0.000 0.746 63 K HN 0.065 nan 8.250 nan 0.000 0.457 64 F N 3.493 123.686 119.950 0.405 0.000 2.678 64 F HA 0.040 4.567 4.527 0.000 0.000 0.358 64 F C 0.230 176.197 175.800 0.277 0.000 1.256 64 F CA -1.493 56.716 58.000 0.348 0.000 1.278 64 F CB -0.733 38.414 39.000 0.246 0.000 1.681 64 F HN -0.283 nan 8.300 nan 0.000 0.661 65 V N 1.155 121.211 119.914 0.236 0.000 3.336 65 V HA 0.334 4.454 4.120 0.000 0.000 0.304 65 V C 0.494 176.538 176.094 -0.083 0.000 1.073 65 V CA -1.152 61.213 62.300 0.107 0.000 1.074 65 V CB 0.842 32.755 31.823 0.149 0.000 1.161 65 V HN 0.516 nan 8.190 nan 0.000 0.460 66 E N 0.542 120.688 120.200 -0.089 0.000 2.465 66 E HA 0.453 4.804 4.350 0.000 0.000 0.260 66 E C 0.129 176.657 176.600 -0.120 0.000 0.980 66 E CA 0.838 57.167 56.400 -0.118 0.000 0.927 66 E CB 0.023 29.680 29.700 -0.072 0.000 0.934 66 E HN 1.308 nan 8.360 nan 0.000 0.459 67 G N 1.547 110.256 108.800 -0.152 0.000 2.313 67 G HA2 0.186 4.146 3.960 0.000 0.000 0.296 67 G HA3 0.186 4.146 3.960 0.000 0.000 0.296 67 G C -1.475 173.220 174.900 -0.342 0.000 1.356 67 G CA -0.604 44.315 45.100 -0.301 0.000 0.833 67 G HN 0.453 nan 8.290 nan 0.000 0.552 68 V N 0.875 120.543 119.914 -0.411 0.000 2.383 68 V HA 0.580 4.700 4.120 0.000 0.000 0.275 68 V C -0.726 175.124 176.094 -0.406 0.000 1.036 68 V CA -0.354 61.773 62.300 -0.289 0.000 0.889 68 V CB 0.434 32.162 31.823 -0.159 0.000 0.985 68 V HN 0.565 nan 8.190 nan 0.000 0.459 69 Y N 3.436 123.513 120.300 -0.372 0.000 2.487 69 Y HA 0.698 5.248 4.550 0.000 0.000 0.337 69 Y C 0.371 176.011 175.900 -0.433 0.000 1.076 69 Y CA -0.872 56.982 58.100 -0.410 0.000 1.115 69 Y CB 1.782 39.814 38.460 -0.713 0.000 1.235 69 Y HN 0.480 nan 8.280 nan 0.000 0.468 70 R N 1.628 122.021 120.500 -0.178 0.000 2.483 70 R HA 0.672 5.012 4.340 0.000 0.000 0.303 70 R C -2.348 173.922 176.300 -0.050 0.000 0.987 70 R CA -0.538 55.374 56.100 -0.313 0.000 0.881 70 R CB 1.170 30.860 30.300 -1.017 0.000 1.177 70 R HN 0.577 nan 8.270 nan 0.000 0.451 71 V N 4.258 124.198 119.914 0.044 0.000 2.347 71 V HA 0.302 4.423 4.120 0.000 0.000 0.280 71 V C -0.178 175.912 176.094 -0.007 0.000 1.021 71 V CA -0.525 61.812 62.300 0.062 0.000 0.847 71 V CB 1.364 33.281 31.823 0.156 0.000 0.990 71 V HN 0.747 nan 8.190 nan 0.000 0.444 72 E N 5.195 125.366 120.200 -0.049 0.000 2.145 72 E HA 0.526 4.876 4.350 0.000 0.000 0.270 72 E C -1.332 175.209 176.600 -0.098 0.000 0.906 72 E CA -0.654 55.676 56.400 -0.118 0.000 0.761 72 E CB 1.358 30.925 29.700 -0.221 0.000 1.116 72 E HN 0.624 nan 8.360 nan 0.000 0.408 73 L N 3.803 124.974 121.223 -0.088 0.000 2.275 73 L HA 0.274 4.614 4.340 0.000 0.000 0.288 73 L C 0.165 177.015 176.870 -0.034 0.000 1.046 73 L CA -0.790 53.995 54.840 -0.091 0.000 0.805 73 L CB 1.026 43.002 42.059 -0.138 0.000 1.193 73 L HN 0.523 nan 8.230 nan 0.000 0.426 74 D N 2.048 122.434 120.400 -0.023 0.000 2.551 74 D HA -0.003 4.637 4.640 0.000 0.000 0.223 74 D C 1.447 177.780 176.300 0.055 0.000 1.144 74 D CA -0.111 53.917 54.000 0.047 0.000 1.025 74 D CB 0.650 41.470 40.800 0.034 0.000 1.085 74 D HN 0.668 nan 8.370 nan 0.000 0.506 75 T N -0.222 114.377 114.554 0.075 0.000 2.951 75 T HA -0.148 4.202 4.350 0.000 0.000 0.268 75 T C 1.787 176.635 174.700 0.247 0.000 1.073 75 T CA 0.761 62.920 62.100 0.099 0.000 1.134 75 T CB 0.047 68.998 68.868 0.138 0.000 0.884 75 T HN 0.262 nan 8.240 nan 0.000 0.479 76 K N 1.091 121.630 120.400 0.231 0.000 2.026 76 K HA -0.067 4.253 4.320 0.000 0.000 0.208 76 K C 2.590 179.298 176.600 0.179 0.000 1.048 76 K CA 1.485 57.907 56.287 0.224 0.000 0.929 76 K CB -0.326 32.258 32.500 0.140 0.000 0.713 76 K HN 0.320 nan 8.250 nan 0.000 0.439 77 S N 0.057 115.832 115.700 0.125 0.000 2.368 77 S HA -0.178 4.292 4.470 0.000 0.000 0.225 77 S C 1.580 176.214 174.600 0.056 0.000 1.030 77 S CA 1.295 59.543 58.200 0.080 0.000 0.999 77 S CB -0.493 62.742 63.200 0.059 0.000 0.844 77 S HN 0.416 nan 8.310 nan 0.000 0.459 78 Y N 0.955 121.202 120.300 -0.087 0.000 2.070 78 Y HA -0.243 4.307 4.550 0.000 0.000 0.280 78 Y C 1.926 177.699 175.900 -0.211 0.000 1.148 78 Y CA 1.522 59.485 58.100 -0.229 0.000 1.125 78 Y CB -0.675 37.530 38.460 -0.424 0.000 0.975 78 Y HN 0.291 nan 8.280 nan 0.000 0.492 79 W N 0.678 121.981 121.300 0.004 0.000 2.358 79 W HA -0.138 4.523 4.660 0.000 0.000 0.303 79 W C 2.454 178.918 176.519 -0.092 0.000 1.208 79 W CA 1.343 58.647 57.345 -0.068 0.000 1.274 79 W CB -0.220 29.277 29.460 0.061 0.000 1.138 79 W HN -0.070 nan 8.180 nan 0.000 0.515 80 K N -0.420 120.078 120.400 0.164 0.000 2.097 80 K HA -0.134 4.186 4.320 0.000 0.000 0.206 80 K C 1.816 178.425 176.600 0.015 0.000 1.049 80 K CA 1.882 58.218 56.287 0.083 0.000 0.933 80 K CB -0.654 31.887 32.500 0.068 0.000 0.717 80 K HN 0.021 nan 8.250 nan 0.000 0.442 81 T N 1.667 116.192 114.554 -0.048 0.000 2.833 81 T HA -0.077 4.273 4.350 0.000 0.000 0.269 81 T C 1.410 176.053 174.700 -0.095 0.000 1.054 81 T CA 0.950 62.999 62.100 -0.084 0.000 1.135 81 T CB -0.047 68.743 68.868 -0.129 0.000 0.869 81 T HN 0.144 nan 8.240 nan 0.000 0.466 82 L N 0.439 121.591 121.223 -0.118 0.000 2.627 82 L HA 0.308 4.648 4.340 0.000 0.000 0.232 82 L C 1.759 178.646 176.870 0.027 0.000 1.150 82 L CA 0.083 54.887 54.840 -0.061 0.000 0.917 82 L CB -0.508 41.502 42.059 -0.081 0.000 1.104 82 L HN 0.410 nan 8.230 nan 0.000 0.445 83 G N 1.035 109.854 108.800 0.031 0.000 2.153 83 G HA2 -0.287 3.673 3.960 0.000 0.000 0.252 83 G HA3 -0.287 3.673 3.960 0.000 0.000 0.252 83 G C 0.056 174.996 174.900 0.066 0.000 0.994 83 G CA 0.021 45.147 45.100 0.043 0.000 0.698 83 G HN 0.346 nan 8.290 nan 0.000 0.521 84 I N 0.807 121.442 120.570 0.108 0.000 2.441 84 I HA 0.412 4.582 4.170 0.000 0.000 0.295 84 I C 0.255 176.427 176.117 0.090 0.000 0.994 84 I CA -0.725 60.638 61.300 0.103 0.000 1.144 84 I CB 2.133 40.219 38.000 0.144 0.000 1.314 84 I HN 0.009 nan 8.210 nan 0.000 0.445 85 S N 7.427 123.150 115.700 0.037 0.000 2.409 85 S HA 0.341 4.811 4.470 0.000 0.000 0.308 85 S C -2.084 172.467 174.600 -0.082 0.000 1.080 85 S CA -0.987 57.220 58.200 0.012 0.000 1.081 85 S CB 0.201 63.414 63.200 0.023 0.000 1.009 85 S HN 0.407 nan 8.310 nan 0.000 0.502 86 P HA 0.332 nan 4.420 nan 0.000 0.280 86 P C 0.508 177.593 177.300 -0.358 0.000 1.272 86 P CA -0.757 62.172 63.100 -0.284 0.000 0.819 86 P CB 0.739 32.422 31.700 -0.028 0.000 1.122 87 F N 0.486 119.989 119.950 -0.745 0.000 2.149 87 F HA 0.038 4.565 4.527 0.000 0.000 0.294 87 F C 0.935 176.466 175.800 -0.448 0.000 1.095 87 F CA 0.976 58.527 58.000 -0.749 0.000 1.276 87 F CB -0.628 37.750 39.000 -1.036 0.000 1.023 87 F HN 0.293 nan 8.300 nan 0.000 0.480 88 H N 0.315 119.311 119.070 -0.122 0.000 2.505 88 H HA 0.167 4.723 4.556 0.000 0.000 0.351 88 H C 1.205 176.413 175.328 -0.200 0.000 1.151 88 H CA -0.198 55.749 56.048 -0.168 0.000 1.339 88 H CB 0.698 30.524 29.762 0.108 0.000 1.483 88 H HN 0.033 nan 8.280 nan 0.000 0.558 89 E N 1.362 121.426 120.200 -0.227 0.000 2.152 89 E HA -0.020 4.330 4.350 0.000 0.000 0.192 89 E C -0.306 176.247 176.600 -0.078 0.000 0.983 89 E CA 0.928 57.179 56.400 -0.249 0.000 0.818 89 E CB 0.175 29.584 29.700 -0.486 0.000 0.758 89 E HN 0.510 nan 8.360 nan 0.000 0.467 90 F N -2.670 117.312 119.950 0.054 0.000 3.031 90 F HA 0.602 5.129 4.527 0.000 0.000 0.326 90 F C -1.728 173.992 175.800 -0.134 0.000 1.143 90 F CA -1.721 56.266 58.000 -0.022 0.000 0.871 90 F CB 0.689 39.668 39.000 -0.034 0.000 1.377 90 F HN -0.236 nan 8.300 nan 0.000 0.462 91 A N 1.399 124.262 122.820 0.072 0.000 2.332 91 A HA 0.711 5.031 4.320 0.000 0.000 0.300 91 A C -1.727 175.847 177.584 -0.017 0.000 1.153 91 A CA -0.297 51.559 52.037 -0.301 0.000 0.764 91 A CB 0.519 18.903 19.000 -1.027 0.000 1.174 91 A HN 0.925 nan 8.150 nan 0.000 0.467 92 D N 0.866 121.344 120.400 0.129 0.000 2.433 92 D HA 0.601 5.241 4.640 0.000 0.000 0.236 92 D C -0.976 175.389 176.300 0.110 0.000 1.026 92 D CA -0.742 53.302 54.000 0.073 0.000 0.884 92 D CB 1.655 42.455 40.800 0.000 0.000 1.384 92 D HN 0.215 nan 8.370 nan 0.000 0.477 93 V N 0.816 120.796 119.914 0.109 0.000 2.483 93 V HA 0.463 4.583 4.120 0.000 0.000 0.297 93 V C -0.464 175.794 176.094 0.274 0.000 1.027 93 V CA -0.827 61.592 62.300 0.198 0.000 0.855 93 V CB 1.693 33.628 31.823 0.187 0.000 0.995 93 V HN 0.576 nan 8.190 nan 0.000 0.424 94 V N 6.310 126.388 119.914 0.274 0.000 2.495 94 V HA 0.773 4.894 4.120 0.000 0.000 0.298 94 V C -0.607 175.698 176.094 0.351 0.000 1.031 94 V CA -0.540 61.891 62.300 0.218 0.000 0.871 94 V CB 1.336 33.249 31.823 0.151 0.000 0.988 94 V HN 0.850 nan 8.190 nan 0.000 0.432 95 F N 0.802 120.821 119.950 0.115 0.000 2.693 95 F HA 0.720 5.247 4.527 0.000 0.000 0.309 95 F C -0.442 175.407 175.800 0.082 0.000 1.129 95 F CA -0.923 57.130 58.000 0.088 0.000 0.948 95 F CB 1.115 40.155 39.000 0.066 0.000 1.315 95 F HN 0.261 nan 8.300 nan 0.000 0.447 96 T N 2.063 116.717 114.554 0.166 0.000 2.817 96 T HA 0.724 5.074 4.350 0.000 0.000 0.293 96 T C -0.153 174.613 174.700 0.110 0.000 0.964 96 T CA -0.045 62.087 62.100 0.054 0.000 1.085 96 T CB 1.120 70.016 68.868 0.047 0.000 0.921 96 T HN 0.942 nan 8.240 nan 0.000 0.502 97 A N 3.297 126.093 122.820 -0.041 0.000 2.350 97 A HA 0.675 4.996 4.320 0.000 0.000 0.324 97 A C 0.570 178.031 177.584 -0.205 0.000 1.118 97 A CA -0.891 51.006 52.037 -0.234 0.000 0.783 97 A CB 0.427 19.002 19.000 -0.708 0.000 1.236 97 A HN 0.820 nan 8.150 nan 0.000 0.457 98 N N 1.071 119.719 118.700 -0.087 0.000 2.714 98 N HA -0.174 4.566 4.740 0.000 0.000 0.250 98 N C 0.120 175.580 175.510 -0.082 0.000 1.117 98 N CA 1.320 54.274 53.050 -0.161 0.000 0.719 98 N CB -0.731 37.433 38.487 -0.538 0.000 1.081 98 N HN 0.794 nan 8.380 nan 0.000 0.557 99 D N 0.532 120.923 120.400 -0.015 0.000 2.078 99 D HA -0.046 4.594 4.640 0.000 0.000 0.193 99 D C 1.066 177.373 176.300 0.013 0.000 0.990 99 D CA 1.763 55.761 54.000 -0.002 0.000 0.827 99 D CB -0.061 40.750 40.800 0.019 0.000 0.975 99 D HN 0.515 nan 8.370 nan 0.000 0.451 100 S N -0.090 115.629 115.700 0.032 0.000 2.457 100 S HA 0.594 5.064 4.470 0.000 0.000 0.216 100 S C 0.396 175.019 174.600 0.039 0.000 1.392 100 S CA -0.125 58.094 58.200 0.033 0.000 1.102 100 S CB 0.732 63.952 63.200 0.034 0.000 1.114 100 S HN 0.426 nan 8.310 nan 0.000 0.484 101 G N 1.924 110.750 108.800 0.044 0.000 2.716 101 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 101 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 101 G C -0.787 174.166 174.900 0.087 0.000 1.337 101 G CA -0.951 44.190 45.100 0.069 0.000 0.829 101 G HN 0.825 nan 8.290 nan 0.000 0.599 102 H N 2.486 121.591 119.070 0.059 0.000 2.690 102 H HA 0.451 5.008 4.556 0.000 0.000 0.314 102 H C 0.917 176.306 175.328 0.101 0.000 1.069 102 H CA 0.258 56.366 56.048 0.099 0.000 1.436 102 H CB 0.547 30.371 29.762 0.102 0.000 1.462 102 H HN 0.531 nan 8.280 nan 0.000 0.511 103 R N 2.538 123.177 120.500 0.232 0.000 2.912 103 R HA 0.281 4.621 4.340 0.000 0.000 0.262 103 R C -0.870 175.639 176.300 0.347 0.000 1.057 103 R CA -1.121 55.039 56.100 0.101 0.000 0.981 103 R CB 1.422 31.595 30.300 -0.210 0.000 1.201 103 R HN 0.605 nan 8.270 nan 0.000 0.484 104 H N 0.456 119.487 119.070 -0.064 0.000 2.458 104 H HA 0.393 4.949 4.556 0.000 0.000 0.330 104 H C -0.866 174.337 175.328 -0.208 0.000 1.111 104 H CA -0.283 55.788 56.048 0.039 0.000 1.245 104 H CB 0.672 30.457 29.762 0.040 0.000 1.456 104 H HN 0.332 nan 8.280 nan 0.000 0.488 105 Y N 0.541 120.958 120.300 0.195 0.000 2.409 105 Y HA 0.388 4.938 4.550 0.000 0.000 0.343 105 Y C 0.269 176.162 175.900 -0.011 0.000 0.973 105 Y CA -0.640 57.504 58.100 0.073 0.000 1.064 105 Y CB 1.899 40.419 38.460 0.100 0.000 1.207 105 Y HN 0.448 nan 8.280 nan 0.000 0.452 106 T N 5.038 119.636 114.554 0.073 0.000 2.792 106 T HA 0.480 4.830 4.350 0.000 0.000 0.280 106 T C -0.661 174.023 174.700 -0.027 0.000 0.990 106 T CA -0.534 61.573 62.100 0.012 0.000 0.960 106 T CB 0.490 69.359 68.868 0.002 0.000 0.939 106 T HN 0.245 nan 8.240 nan 0.000 0.439 107 I N 3.476 124.017 120.570 -0.050 0.000 2.306 107 I HA 0.507 4.677 4.170 0.000 0.000 0.288 107 I C 0.540 176.626 176.117 -0.052 0.000 1.036 107 I CA -1.022 60.238 61.300 -0.067 0.000 1.221 107 I CB 0.195 38.156 38.000 -0.065 0.000 1.385 107 I HN 0.649 nan 8.210 nan 0.000 0.472 108 A N 5.650 128.448 122.820 -0.037 0.000 2.312 108 A HA 0.918 5.238 4.320 0.000 0.000 0.326 108 A C -0.167 177.411 177.584 -0.011 0.000 1.172 108 A CA -0.411 51.609 52.037 -0.029 0.000 0.821 108 A CB 1.180 20.169 19.000 -0.017 0.000 1.166 108 A HN 0.811 nan 8.150 nan 0.000 0.493 109 A N 1.337 124.146 122.820 -0.019 0.000 2.475 109 A HA 0.713 5.033 4.320 0.000 0.000 0.301 109 A C -1.456 176.138 177.584 0.017 0.000 1.059 109 A CA -0.438 51.605 52.037 0.011 0.000 0.710 109 A CB 1.378 20.363 19.000 -0.026 0.000 1.288 109 A HN 1.593 nan 8.150 nan 0.000 0.408 110 L N 2.306 123.575 121.223 0.077 0.000 2.349 110 L HA 0.700 5.040 4.340 0.000 0.000 0.278 110 L C -1.412 175.563 176.870 0.176 0.000 0.996 110 L CA -0.255 54.642 54.840 0.095 0.000 0.825 110 L CB 1.130 43.244 42.059 0.092 0.000 1.243 110 L HN 0.615 nan 8.230 nan 0.000 0.412 111 L N 4.275 125.617 121.223 0.199 0.000 2.322 111 L HA 0.709 5.049 4.340 0.000 0.000 0.281 111 L C -0.084 177.130 176.870 0.574 0.000 1.014 111 L CA -0.368 54.703 54.840 0.384 0.000 0.815 111 L CB 1.755 43.987 42.059 0.289 0.000 1.247 111 L HN 0.614 nan 8.230 nan 0.000 0.421 112 S N 1.957 117.969 115.700 0.519 0.000 2.632 112 S HA 0.454 4.924 4.470 0.000 0.000 0.289 112 S C -2.021 172.539 174.600 -0.067 0.000 1.115 112 S CA -1.022 57.343 58.200 0.276 0.000 0.889 112 S CB 2.385 65.677 63.200 0.153 0.000 1.116 112 S HN 0.358 nan 8.310 nan 0.000 0.486 113 P HA -0.095 nan 4.420 nan 0.000 0.216 113 P C 0.081 177.187 177.300 -0.323 0.000 1.153 113 P CA 1.525 64.129 63.100 -0.827 0.000 0.858 113 P CB 0.043 31.392 31.700 -0.586 0.000 0.789 114 Y N -2.208 118.026 120.300 -0.109 0.000 2.584 114 Y HA 0.454 5.004 4.550 0.000 0.000 0.254 114 Y C 0.668 176.610 175.900 0.071 0.000 1.177 114 Y CA -0.096 57.964 58.100 -0.067 0.000 1.216 114 Y CB 0.590 38.930 38.460 -0.201 0.000 1.172 114 Y HN -0.174 nan 8.280 nan 0.000 0.529 115 S N 0.123 116.015 115.700 0.319 0.000 2.537 115 S HA 0.637 5.107 4.470 0.000 0.000 0.271 115 S C -1.738 173.046 174.600 0.307 0.000 1.148 115 S CA -0.526 57.824 58.200 0.250 0.000 0.868 115 S CB 0.745 64.013 63.200 0.114 0.000 1.115 115 S HN 0.199 nan 8.310 nan 0.000 0.461 116 Y N 0.396 120.757 120.300 0.102 0.000 2.597 116 Y HA 0.830 5.380 4.550 0.000 0.000 0.340 116 Y C -0.620 175.301 175.900 0.035 0.000 1.097 116 Y CA -0.880 57.258 58.100 0.065 0.000 1.037 116 Y CB 1.078 39.554 38.460 0.028 0.000 1.305 116 Y HN 0.627 nan 8.280 nan 0.000 0.463 117 S N 1.064 116.877 115.700 0.190 0.000 2.536 117 S HA 0.812 5.282 4.470 0.000 0.000 0.298 117 S C -1.015 173.693 174.600 0.179 0.000 1.083 117 S CA -0.447 57.817 58.200 0.108 0.000 0.995 117 S CB 1.954 65.189 63.200 0.059 0.000 1.058 117 S HN 1.091 nan 8.310 nan 0.000 0.488 118 T N 1.529 116.166 114.554 0.139 0.000 2.912 118 T HA 0.715 5.066 4.350 0.000 0.000 0.299 118 T C -1.243 173.491 174.700 0.056 0.000 1.052 118 T CA -0.257 61.909 62.100 0.110 0.000 0.996 118 T CB 1.587 70.543 68.868 0.147 0.000 1.070 118 T HN 0.832 nan 8.240 nan 0.000 0.465 119 T N 2.737 117.307 114.554 0.026 0.000 2.900 119 T HA 0.782 5.132 4.350 0.000 0.000 0.295 119 T C -0.817 173.871 174.700 -0.021 0.000 1.044 119 T CA -0.721 61.383 62.100 0.006 0.000 0.995 119 T CB 1.668 70.540 68.868 0.007 0.000 1.072 119 T HN 0.860 nan 8.240 nan 0.000 0.473 120 A N 1.922 124.722 122.820 -0.033 0.000 2.304 120 A HA 0.748 5.068 4.320 0.000 0.000 0.323 120 A C -0.543 177.020 177.584 -0.035 0.000 1.195 120 A CA -0.641 51.359 52.037 -0.060 0.000 0.826 120 A CB 0.637 19.582 19.000 -0.092 0.000 1.184 120 A HN 0.686 nan 8.150 nan 0.000 0.496 121 V N 3.479 123.372 119.914 -0.034 0.000 2.357 121 V HA 0.453 4.573 4.120 0.000 0.000 0.284 121 V C -0.304 175.748 176.094 -0.071 0.000 1.018 121 V CA -0.492 61.786 62.300 -0.036 0.000 0.841 121 V CB 1.169 32.979 31.823 -0.021 0.000 0.991 121 V HN 0.622 nan 8.190 nan 0.000 0.437 122 V N 4.144 123.992 119.914 -0.111 0.000 2.495 122 V HA 0.798 4.918 4.120 0.000 0.000 0.298 122 V C 0.017 176.005 176.094 -0.177 0.000 1.031 122 V CA -0.336 61.818 62.300 -0.243 0.000 0.871 122 V CB 1.939 33.608 31.823 -0.257 0.000 0.988 122 V HN 1.005 nan 8.190 nan 0.000 0.432 123 S N 2.932 118.514 115.700 -0.196 0.000 2.548 123 S HA 0.558 5.028 4.470 0.000 0.000 0.276 123 S C -0.833 173.674 174.600 -0.154 0.000 1.129 123 S CA -0.823 57.302 58.200 -0.125 0.000 0.931 123 S CB 1.951 65.111 63.200 -0.067 0.000 1.068 123 S HN 0.597 nan 8.310 nan 0.000 0.480 124 N N 0.000 118.624 118.700 -0.127 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 52.975 53.050 -0.125 0.000 0.885 124 N CB 0.000 38.444 38.487 -0.073 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667