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_E DATA FIRST_RESID 9 DATA SEQUENCE KXPLMVKVLD AVRGSPAVDV AVKVFKKTSE GSWEPFASGK TAESGELHGL DATA SEQUENCE TTDEKFVEGV YRVELDTKSY WKTLGISPFH EFADVVFTAN DSGHRHYTIA DATA SEQUENCE ALLSPYSYST TAVVSN 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.476 176.600 -0.207 0.000 0.988 9 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 9 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 12 L N 1.724 122.796 121.223 -0.251 0.000 2.457 12 L HA 0.633 4.973 4.340 0.001 0.000 0.266 12 L C -1.094 175.665 176.870 -0.185 0.000 0.979 12 L CA -0.424 54.269 54.840 -0.247 0.000 0.857 12 L CB 1.462 43.187 42.059 -0.557 0.000 1.213 12 L HN -0.039 nan 8.230 nan 0.000 0.418 13 M N 4.516 124.032 119.600 -0.140 0.000 2.528 13 M HA 0.690 5.170 4.480 0.001 0.000 0.321 13 M C -1.044 175.149 176.300 -0.178 0.000 1.153 13 M CA -0.924 54.246 55.300 -0.216 0.000 0.951 13 M CB 2.384 34.844 32.600 -0.233 0.000 1.705 13 M HN 0.246 nan 8.290 nan 0.000 0.451 14 V N 2.459 122.243 119.914 -0.216 0.000 2.604 14 V HA 0.565 4.685 4.120 0.001 0.000 0.305 14 V C -0.612 175.379 176.094 -0.172 0.000 1.043 14 V CA -0.852 61.352 62.300 -0.161 0.000 0.888 14 V CB 2.162 33.904 31.823 -0.135 0.000 0.995 14 V HN 0.761 nan 8.190 nan 0.000 0.429 15 K N 3.403 123.725 120.400 -0.129 0.000 2.507 15 K HA 0.782 5.102 4.320 0.001 0.000 0.251 15 K C -1.781 174.759 176.600 -0.100 0.000 0.943 15 K CA -0.667 55.554 56.287 -0.110 0.000 0.794 15 K CB 2.698 35.149 32.500 -0.083 0.000 1.188 15 K HN 0.406 nan 8.250 nan 0.000 0.428 16 V N 4.171 124.017 119.914 -0.115 0.000 2.638 16 V HA 0.502 4.622 4.120 0.001 0.000 0.306 16 V C -0.603 175.414 176.094 -0.128 0.000 1.052 16 V CA -0.908 61.308 62.300 -0.140 0.000 0.885 16 V CB 1.783 33.474 31.823 -0.220 0.000 0.999 16 V HN 0.622 nan 8.190 nan 0.000 0.424 17 L N 2.933 124.100 121.223 -0.093 0.000 2.341 17 L HA 0.661 5.001 4.340 0.001 0.000 0.267 17 L C -0.826 176.024 176.870 -0.032 0.000 1.009 17 L CA -0.576 54.234 54.840 -0.050 0.000 0.819 17 L CB 2.293 44.350 42.059 -0.003 0.000 1.323 17 L HN 0.581 nan 8.230 nan 0.000 0.425 18 D N 1.140 121.551 120.400 0.018 0.000 2.349 18 D HA 0.367 5.007 4.640 0.001 0.000 0.232 18 D C 0.326 176.740 176.300 0.191 0.000 1.071 18 D CA -0.329 53.746 54.000 0.125 0.000 0.832 18 D CB 2.250 43.139 40.800 0.150 0.000 1.086 18 D HN 0.602 nan 8.370 nan 0.000 0.504 19 A N 3.292 126.263 122.820 0.253 0.000 2.208 19 A HA 0.056 4.376 4.320 0.001 0.000 0.209 19 A C 1.813 179.513 177.584 0.193 0.000 1.161 19 A CA 0.373 52.525 52.037 0.192 0.000 0.782 19 A CB 0.189 19.294 19.000 0.175 0.000 0.816 19 A HN 0.478 nan 8.150 nan 0.000 0.477 20 V N -0.641 119.441 119.914 0.279 0.000 2.500 20 V HA -0.052 4.069 4.120 0.001 0.000 0.243 20 V C 2.358 178.560 176.094 0.180 0.000 1.039 20 V CA 1.628 64.062 62.300 0.224 0.000 1.053 20 V CB -0.498 31.499 31.823 0.290 0.000 0.695 20 V HN 0.506 nan 8.190 nan 0.000 0.463 21 R N -0.067 120.553 120.500 0.200 0.000 2.265 21 R HA 0.278 4.618 4.340 0.001 0.000 0.194 21 R C 1.376 177.737 176.300 0.103 0.000 0.931 21 R CA 0.620 56.804 56.100 0.141 0.000 1.032 21 R CB 0.329 30.716 30.300 0.145 0.000 0.980 21 R HN 0.528 nan 8.270 nan 0.000 0.497 22 G N 1.992 110.855 108.800 0.106 0.000 2.314 22 G HA2 -0.282 3.678 3.960 0.001 0.000 0.292 22 G HA3 -0.282 3.678 3.960 0.001 0.000 0.292 22 G C -0.189 174.748 174.900 0.062 0.000 1.059 22 G CA 0.582 45.728 45.100 0.076 0.000 0.982 22 G HN 0.439 nan 8.290 nan 0.000 0.505 23 S N -1.609 114.130 115.700 0.066 0.000 2.638 23 S HA 0.883 5.353 4.470 0.001 0.000 0.274 23 S C -3.107 171.512 174.600 0.031 0.000 1.157 23 S CA -1.530 56.699 58.200 0.048 0.000 0.826 23 S CB 2.863 66.098 63.200 0.058 0.000 1.139 23 S HN 0.094 nan 8.310 nan 0.000 0.474 24 P HA 0.329 nan 4.420 nan 0.000 0.267 24 P C -0.954 176.327 177.300 -0.032 0.000 1.200 24 P CA -0.062 63.028 63.100 -0.017 0.000 0.772 24 P CB 0.214 31.906 31.700 -0.013 0.000 0.855 25 A N 3.376 126.118 122.820 -0.130 0.000 2.343 25 A HA 0.400 4.720 4.320 0.001 0.000 0.305 25 A C -0.104 177.370 177.584 -0.184 0.000 1.308 25 A CA -0.332 51.534 52.037 -0.285 0.000 0.949 25 A CB -0.374 18.186 19.000 -0.732 0.000 1.148 25 A HN 0.359 nan 8.150 nan 0.000 0.545 26 V N 2.999 122.921 119.914 0.012 0.000 2.539 26 V HA 0.303 4.424 4.120 0.001 0.000 0.292 26 V C 0.203 176.334 176.094 0.061 0.000 1.045 26 V CA -0.304 62.010 62.300 0.023 0.000 0.945 26 V CB 1.119 32.967 31.823 0.041 0.000 0.993 26 V HN 0.976 nan 8.190 nan 0.000 0.464 27 D N 1.436 121.842 120.400 0.011 0.000 2.772 27 D HA -0.138 4.502 4.640 0.001 0.000 0.233 27 D C -0.130 176.182 176.300 0.020 0.000 1.143 27 D CA 0.537 54.547 54.000 0.015 0.000 0.700 27 D CB -0.792 40.026 40.800 0.029 0.000 1.076 27 D HN 0.307 nan 8.370 nan 0.000 0.430 28 V N 0.478 120.359 119.914 -0.054 0.000 2.427 28 V HA 0.427 4.548 4.120 0.001 0.000 0.268 28 V C 1.148 177.199 176.094 -0.073 0.000 1.046 28 V CA -0.319 61.921 62.300 -0.100 0.000 0.970 28 V CB 1.355 33.023 31.823 -0.259 0.000 1.001 28 V HN 0.387 nan 8.190 nan 0.000 0.476 29 A N 5.897 128.692 122.820 -0.041 0.000 2.492 29 A HA 0.512 4.832 4.320 0.001 0.000 0.254 29 A C -0.216 177.331 177.584 -0.061 0.000 1.091 29 A CA -0.072 51.940 52.037 -0.042 0.000 0.768 29 A CB 0.156 19.145 19.000 -0.020 0.000 1.028 29 A HN 0.677 nan 8.150 nan 0.000 0.498 30 V N 4.288 124.158 119.914 -0.074 0.000 2.448 30 V HA 0.388 4.509 4.120 0.001 0.000 0.295 30 V C 0.014 176.048 176.094 -0.100 0.000 1.025 30 V CA -0.535 61.714 62.300 -0.085 0.000 0.859 30 V CB 1.590 33.359 31.823 -0.090 0.000 0.988 30 V HN 0.907 nan 8.190 nan 0.000 0.431 31 K N 3.670 124.002 120.400 -0.112 0.000 2.376 31 K HA 0.750 5.071 4.320 0.001 0.000 0.257 31 K C -1.406 175.048 176.600 -0.243 0.000 0.939 31 K CA -0.674 55.483 56.287 -0.217 0.000 0.809 31 K CB 2.589 34.963 32.500 -0.210 0.000 1.121 31 K HN 0.433 nan 8.250 nan 0.000 0.425 32 V N 3.963 123.696 119.914 -0.302 0.000 2.513 32 V HA 0.523 4.644 4.120 0.001 0.000 0.299 32 V C -0.782 175.140 176.094 -0.287 0.000 1.035 32 V CA -0.778 61.446 62.300 -0.127 0.000 0.889 32 V CB 0.722 32.615 31.823 0.117 0.000 0.988 32 V HN 0.553 nan 8.190 nan 0.000 0.440 33 F N 2.408 122.379 119.950 0.036 0.000 2.561 33 F HA 0.662 5.189 4.527 0.001 0.000 0.321 33 F C 0.091 175.943 175.800 0.088 0.000 1.065 33 F CA -0.809 57.243 58.000 0.086 0.000 0.934 33 F CB 2.020 40.991 39.000 -0.048 0.000 1.215 33 F HN 0.277 nan 8.300 nan 0.000 0.471 34 K N 1.974 122.562 120.400 0.314 0.000 2.324 34 K HA 0.360 4.681 4.320 0.001 0.000 0.253 34 K C -1.004 175.654 176.600 0.096 0.000 0.932 34 K CA -0.862 55.385 56.287 -0.067 0.000 0.799 34 K CB 1.783 34.069 32.500 -0.357 0.000 1.154 34 K HN 0.651 nan 8.250 nan 0.000 0.425 35 K N 2.156 122.478 120.400 -0.130 0.000 2.298 35 K HA 0.083 4.404 4.320 0.001 0.000 0.280 35 K C 0.010 176.423 176.600 -0.312 0.000 1.032 35 K CA -0.165 55.842 56.287 -0.467 0.000 0.958 35 K CB 0.795 32.873 32.500 -0.703 0.000 0.978 35 K HN 0.761 nan 8.250 nan 0.000 0.472 36 T N 0.124 114.507 114.554 -0.285 0.000 2.852 36 T HA 0.126 4.476 4.350 0.001 0.000 0.281 36 T C 1.239 175.829 174.700 -0.183 0.000 0.993 36 T CA -0.490 61.502 62.100 -0.179 0.000 0.933 36 T CB 1.193 69.986 68.868 -0.125 0.000 1.187 36 T HN 0.491 nan 8.240 nan 0.000 0.559 37 S N 0.813 116.437 115.700 -0.127 0.000 2.359 37 S HA -0.163 4.308 4.470 0.001 0.000 0.224 37 S C 1.968 176.495 174.600 -0.121 0.000 1.035 37 S CA 1.727 59.861 58.200 -0.111 0.000 1.018 37 S CB -0.654 62.500 63.200 -0.076 0.000 0.876 37 S HN 0.938 nan 8.310 nan 0.000 0.448 38 E N 0.953 121.081 120.200 -0.120 0.000 2.347 38 E HA 0.178 4.528 4.350 0.001 0.000 0.196 38 E C 1.046 177.546 176.600 -0.167 0.000 1.008 38 E CA 0.541 56.869 56.400 -0.120 0.000 0.852 38 E CB -0.360 29.283 29.700 -0.096 0.000 0.783 38 E HN 0.471 nan 8.360 nan 0.000 0.505 39 G N 0.825 109.482 108.800 -0.237 0.000 2.215 39 G HA2 -0.237 3.723 3.960 0.001 0.000 0.198 39 G HA3 -0.237 3.723 3.960 0.001 0.000 0.198 39 G C -0.176 174.451 174.900 -0.455 0.000 1.047 39 G CA 0.226 45.114 45.100 -0.354 0.000 0.747 39 G HN 0.346 nan 8.290 nan 0.000 0.495 40 S N -1.068 114.398 115.700 -0.390 0.000 2.593 40 S HA 0.705 5.175 4.470 0.001 0.000 0.297 40 S C -0.195 174.192 174.600 -0.356 0.000 1.112 40 S CA -0.629 57.373 58.200 -0.330 0.000 1.043 40 S CB 0.801 63.916 63.200 -0.142 0.000 1.054 40 S HN 0.380 nan 8.310 nan 0.000 0.516 41 W N 2.729 123.984 121.300 -0.075 0.000 2.357 41 W HA 0.368 5.028 4.660 0.001 0.000 0.317 41 W C 0.432 177.006 176.519 0.092 0.000 1.101 41 W CA -0.600 56.709 57.345 -0.061 0.000 1.380 41 W CB 0.445 29.731 29.460 -0.289 0.000 1.266 41 W HN 0.576 nan 8.180 nan 0.000 0.419 42 E N 4.355 124.803 120.200 0.412 0.000 2.204 42 E HA 0.268 4.618 4.350 0.001 0.000 0.276 42 E C -2.133 174.726 176.600 0.432 0.000 0.974 42 E CA -2.138 54.471 56.400 0.348 0.000 0.815 42 E CB 1.081 30.895 29.700 0.191 0.000 1.119 42 E HN -0.047 nan 8.360 nan 0.000 0.393 43 P HA -0.108 nan 4.420 nan 0.000 0.265 43 P C -0.849 176.532 177.300 0.134 0.000 1.187 43 P CA 0.650 63.781 63.100 0.052 0.000 0.766 43 P CB 0.335 32.044 31.700 0.016 0.000 0.820 44 F N 2.603 122.485 119.950 -0.112 0.000 2.455 44 F HA 0.575 5.103 4.527 0.001 0.000 0.278 44 F C -0.194 175.581 175.800 -0.041 0.000 0.887 44 F CA 0.532 58.530 58.000 -0.003 0.000 1.104 44 F CB 0.344 39.411 39.000 0.113 0.000 0.949 44 F HN 0.384 nan 8.300 nan 0.000 0.750 45 A N -0.065 122.728 122.820 -0.044 0.000 2.612 45 A HA 0.708 5.029 4.320 0.001 0.000 0.293 45 A C -1.145 176.357 177.584 -0.136 0.000 1.075 45 A CA 0.119 52.075 52.037 -0.135 0.000 0.680 45 A CB 0.914 19.869 19.000 -0.075 0.000 1.279 45 A HN 0.617 nan 8.150 nan 0.000 0.411 46 S N -0.581 115.041 115.700 -0.130 0.000 2.565 46 S HA 0.956 5.426 4.470 0.001 0.000 0.269 46 S C -0.277 174.266 174.600 -0.095 0.000 1.153 46 S CA 0.146 58.272 58.200 -0.124 0.000 0.835 46 S CB 1.176 64.295 63.200 -0.135 0.000 1.122 46 S HN 2.715 nan 8.310 nan 0.000 0.462 47 G N 0.680 109.430 108.800 -0.085 0.000 2.340 47 G HA2 0.574 4.534 3.960 0.001 0.000 0.299 47 G HA3 0.574 4.534 3.960 0.001 0.000 0.299 47 G C -2.362 172.500 174.900 -0.063 0.000 1.291 47 G CA -0.907 44.152 45.100 -0.068 0.000 0.841 47 G HN 0.764 nan 8.290 nan 0.000 0.500 48 K N 0.262 120.629 120.400 -0.054 0.000 2.464 48 K HA 0.615 4.935 4.320 0.001 0.000 0.253 48 K C -0.029 176.538 176.600 -0.054 0.000 0.933 48 K CA -0.683 55.573 56.287 -0.051 0.000 0.801 48 K CB 2.202 34.681 32.500 -0.035 0.000 1.271 48 K HN 0.832 nan 8.250 nan 0.000 0.430 49 T N -0.407 114.107 114.554 -0.068 0.000 2.932 49 T HA 0.383 4.734 4.350 0.001 0.000 0.312 49 T C 0.517 175.193 174.700 -0.040 0.000 1.071 49 T CA -0.739 61.319 62.100 -0.070 0.000 1.128 49 T CB 1.062 69.867 68.868 -0.105 0.000 0.984 49 T HN 0.577 nan 8.240 nan 0.000 0.549 50 A N 1.895 124.700 122.820 -0.025 0.000 2.301 50 A HA 0.441 4.762 4.320 0.001 0.000 0.287 50 A C 1.609 179.189 177.584 -0.008 0.000 1.274 50 A CA -0.674 51.358 52.037 -0.007 0.000 0.865 50 A CB 0.016 19.022 19.000 0.011 0.000 1.324 50 A HN 0.893 nan 8.150 nan 0.000 0.508 51 E N 0.238 120.438 120.200 -0.000 0.000 2.209 51 E HA -0.153 4.197 4.350 0.001 0.000 0.196 51 E C 2.165 178.767 176.600 0.002 0.000 0.993 51 E CA 1.648 58.049 56.400 0.002 0.000 0.819 51 E CB -0.399 29.303 29.700 0.004 0.000 0.745 51 E HN 0.717 nan 8.360 nan 0.000 0.477 52 S N -0.762 114.940 115.700 0.004 0.000 2.555 52 S HA 0.058 4.529 4.470 0.001 0.000 0.230 52 S C 1.680 176.274 174.600 -0.010 0.000 0.978 52 S CA 0.836 59.039 58.200 0.006 0.000 0.934 52 S CB -0.038 63.177 63.200 0.025 0.000 0.766 52 S HN 0.325 nan 8.310 nan 0.000 0.533 53 G N 0.410 109.193 108.800 -0.028 0.000 2.184 53 G HA2 -0.248 3.712 3.960 0.001 0.000 0.264 53 G HA3 -0.248 3.712 3.960 0.001 0.000 0.264 53 G C -0.229 174.624 174.900 -0.077 0.000 0.975 53 G CA 0.373 45.434 45.100 -0.065 0.000 0.642 53 G HN 0.631 nan 8.290 nan 0.000 0.536 54 E N -0.917 119.252 120.200 -0.052 0.000 2.221 54 E HA 0.729 5.079 4.350 0.001 0.000 0.268 54 E C -0.924 175.616 176.600 -0.100 0.000 0.933 54 E CA -1.066 55.279 56.400 -0.093 0.000 0.809 54 E CB 2.249 31.925 29.700 -0.040 0.000 1.190 54 E HN 0.202 nan 8.360 nan 0.000 0.406 55 L N 2.184 123.278 121.223 -0.214 0.000 2.404 55 L HA 0.390 4.731 4.340 0.001 0.000 0.272 55 L C -1.617 175.069 176.870 -0.307 0.000 0.980 55 L CA -0.239 54.500 54.840 -0.168 0.000 0.836 55 L CB 0.984 42.962 42.059 -0.134 0.000 1.238 55 L HN 0.562 nan 8.230 nan 0.000 0.408 56 H N 2.703 121.731 119.070 -0.069 0.000 2.710 56 H HA 0.730 5.286 4.556 0.001 0.000 0.361 56 H C 0.737 176.016 175.328 -0.081 0.000 1.175 56 H CA -0.067 55.935 56.048 -0.077 0.000 1.206 56 H CB 1.947 31.667 29.762 -0.069 0.000 1.750 56 H HN 0.798 nan 8.280 nan 0.000 0.553 57 G N 0.652 109.476 108.800 0.041 0.000 2.176 57 G HA2 -0.279 3.682 3.960 0.001 0.000 0.252 57 G HA3 -0.279 3.682 3.960 0.001 0.000 0.252 57 G C 0.821 175.686 174.900 -0.060 0.000 1.024 57 G CA 0.563 45.653 45.100 -0.017 0.000 0.755 57 G HN 0.539 nan 8.290 nan 0.000 0.507 58 L N -1.181 119.991 121.223 -0.085 0.000 2.056 58 L HA 0.170 4.511 4.340 0.001 0.000 0.207 58 L C 1.785 178.581 176.870 -0.124 0.000 1.078 58 L CA 2.094 56.872 54.840 -0.103 0.000 0.749 58 L CB -0.075 41.920 42.059 -0.106 0.000 0.901 58 L HN 0.498 nan 8.230 nan 0.000 0.433 59 T N -2.414 112.066 114.554 -0.123 0.000 2.671 59 T HA 0.445 4.796 4.350 0.001 0.000 0.300 59 T C -1.024 173.643 174.700 -0.055 0.000 1.238 59 T CA -0.149 61.890 62.100 -0.102 0.000 1.020 59 T CB 1.695 70.548 68.868 -0.025 0.000 1.503 59 T HN 0.181 nan 8.240 nan 0.000 0.497 60 T N -0.694 113.876 114.554 0.026 0.000 2.901 60 T HA 0.478 4.829 4.350 0.001 0.000 0.293 60 T C 0.324 175.133 174.700 0.181 0.000 1.084 60 T CA -0.668 61.467 62.100 0.059 0.000 1.008 60 T CB 1.495 70.385 68.868 0.036 0.000 1.170 60 T HN 0.446 nan 8.240 nan 0.000 0.509 61 D N 0.504 120.999 120.400 0.158 0.000 2.133 61 D HA -0.153 4.487 4.640 0.001 0.000 0.192 61 D C 1.730 178.177 176.300 0.246 0.000 1.001 61 D CA 1.824 55.941 54.000 0.194 0.000 0.844 61 D CB -0.090 40.698 40.800 -0.020 0.000 0.944 61 D HN 0.838 nan 8.370 nan 0.000 0.447 62 E N 0.908 121.205 120.200 0.163 0.000 2.058 62 E HA -0.184 4.166 4.350 0.001 0.000 0.194 62 E C 1.920 178.654 176.600 0.224 0.000 0.997 62 E CA 1.438 57.937 56.400 0.166 0.000 0.801 62 E CB -0.036 29.725 29.700 0.101 0.000 0.746 62 E HN 0.138 nan 8.360 nan 0.000 0.450 63 K N -1.155 119.386 120.400 0.235 0.000 2.228 63 K HA -0.060 4.261 4.320 0.001 0.000 0.202 63 K C 0.101 177.031 176.600 0.549 0.000 1.051 63 K CA 0.282 56.741 56.287 0.287 0.000 0.960 63 K CB -0.094 32.489 32.500 0.138 0.000 0.743 63 K HN 0.112 nan 8.250 nan 0.000 0.458 64 F N 3.265 123.433 119.950 0.363 0.000 2.626 64 F HA 0.139 4.666 4.527 0.001 0.000 0.353 64 F C -0.056 175.925 175.800 0.302 0.000 1.230 64 F CA -1.576 56.646 58.000 0.370 0.000 1.298 64 F CB -0.423 38.730 39.000 0.255 0.000 1.670 64 F HN -0.180 nan 8.300 nan 0.000 0.633 65 V N 1.211 121.251 119.914 0.209 0.000 3.441 65 V HA 0.324 4.445 4.120 0.001 0.000 0.300 65 V C 0.475 176.501 176.094 -0.113 0.000 1.062 65 V CA -1.062 61.266 62.300 0.046 0.000 1.064 65 V CB 0.721 32.603 31.823 0.098 0.000 1.197 65 V HN 0.537 nan 8.190 nan 0.000 0.451 66 E N 0.418 120.543 120.200 -0.126 0.000 2.417 66 E HA 0.472 4.822 4.350 0.001 0.000 0.261 66 E C 0.103 176.633 176.600 -0.115 0.000 1.000 66 E CA 0.752 57.074 56.400 -0.131 0.000 0.919 66 E CB -0.032 29.602 29.700 -0.110 0.000 0.955 66 E HN 1.231 nan 8.360 nan 0.000 0.455 67 G N 1.768 110.491 108.800 -0.128 0.000 2.340 67 G HA2 0.246 4.206 3.960 0.001 0.000 0.299 67 G HA3 0.246 4.206 3.960 0.001 0.000 0.299 67 G C -1.514 173.206 174.900 -0.300 0.000 1.291 67 G CA -0.603 44.333 45.100 -0.274 0.000 0.841 67 G HN 0.423 nan 8.290 nan 0.000 0.500 68 V N 0.941 120.618 119.914 -0.395 0.000 2.347 68 V HA 0.561 4.681 4.120 0.001 0.000 0.280 68 V C -1.024 174.869 176.094 -0.335 0.000 1.021 68 V CA -0.505 61.640 62.300 -0.259 0.000 0.847 68 V CB 0.465 32.216 31.823 -0.119 0.000 0.990 68 V HN 0.548 nan 8.190 nan 0.000 0.444 69 Y N 3.431 123.488 120.300 -0.405 0.000 2.446 69 Y HA 0.648 5.198 4.550 0.001 0.000 0.338 69 Y C 0.434 176.106 175.900 -0.381 0.000 1.055 69 Y CA -0.767 57.085 58.100 -0.413 0.000 1.101 69 Y CB 1.641 39.691 38.460 -0.682 0.000 1.221 69 Y HN 0.460 nan 8.280 nan 0.000 0.460 70 R N 2.304 122.686 120.500 -0.196 0.000 2.409 70 R HA 0.644 4.985 4.340 0.001 0.000 0.313 70 R C -2.178 174.090 176.300 -0.052 0.000 0.953 70 R CA -0.567 55.339 56.100 -0.323 0.000 0.849 70 R CB 1.073 30.727 30.300 -1.077 0.000 1.171 70 R HN 0.591 nan 8.270 nan 0.000 0.458 71 V N 4.596 124.536 119.914 0.043 0.000 2.328 71 V HA 0.258 4.378 4.120 0.001 0.000 0.278 71 V C -0.031 176.055 176.094 -0.014 0.000 1.021 71 V CA -0.546 61.787 62.300 0.054 0.000 0.838 71 V CB 1.249 33.142 31.823 0.117 0.000 0.999 71 V HN 0.746 nan 8.190 nan 0.000 0.447 72 E N 5.461 125.637 120.200 -0.040 0.000 2.151 72 E HA 0.561 4.912 4.350 0.001 0.000 0.275 72 E C -1.340 175.209 176.600 -0.085 0.000 0.936 72 E CA -0.680 55.656 56.400 -0.106 0.000 0.777 72 E CB 1.323 30.892 29.700 -0.219 0.000 1.108 72 E HN 0.643 nan 8.360 nan 0.000 0.401 73 L N 3.933 125.110 121.223 -0.077 0.000 2.272 73 L HA 0.281 4.621 4.340 0.001 0.000 0.289 73 L C -0.013 176.848 176.870 -0.016 0.000 1.032 73 L CA -0.903 53.889 54.840 -0.081 0.000 0.810 73 L CB 1.229 43.205 42.059 -0.139 0.000 1.205 73 L HN 0.573 nan 8.230 nan 0.000 0.422 74 D N 2.029 122.426 120.400 -0.006 0.000 2.545 74 D HA 0.001 4.641 4.640 0.001 0.000 0.227 74 D C 1.408 177.745 176.300 0.062 0.000 1.150 74 D CA -0.100 53.938 54.000 0.063 0.000 1.046 74 D CB 0.715 41.544 40.800 0.049 0.000 1.098 74 D HN 0.669 nan 8.370 nan 0.000 0.502 75 T N 0.020 114.624 114.554 0.083 0.000 2.904 75 T HA -0.129 4.221 4.350 0.001 0.000 0.267 75 T C 1.791 176.632 174.700 0.236 0.000 1.059 75 T CA 0.694 62.851 62.100 0.095 0.000 1.137 75 T CB 0.039 68.989 68.868 0.136 0.000 0.879 75 T HN 0.262 nan 8.240 nan 0.000 0.467 76 K N 1.066 121.606 120.400 0.233 0.000 2.026 76 K HA -0.073 4.247 4.320 0.001 0.000 0.208 76 K C 2.599 179.307 176.600 0.180 0.000 1.048 76 K CA 1.504 57.929 56.287 0.229 0.000 0.929 76 K CB -0.334 32.251 32.500 0.142 0.000 0.713 76 K HN 0.316 nan 8.250 nan 0.000 0.439 77 S N 0.014 115.790 115.700 0.127 0.000 2.368 77 S HA -0.175 4.295 4.470 0.001 0.000 0.225 77 S C 1.576 176.210 174.600 0.057 0.000 1.030 77 S CA 1.290 59.540 58.200 0.083 0.000 0.999 77 S CB -0.470 62.769 63.200 0.065 0.000 0.844 77 S HN 0.423 nan 8.310 nan 0.000 0.459 78 Y N 0.937 121.185 120.300 -0.086 0.000 2.097 78 Y HA -0.236 4.314 4.550 0.001 0.000 0.282 78 Y C 1.903 177.673 175.900 -0.216 0.000 1.152 78 Y CA 1.543 59.508 58.100 -0.225 0.000 1.136 78 Y CB -0.677 37.536 38.460 -0.412 0.000 0.975 78 Y HN 0.290 nan 8.280 nan 0.000 0.498 79 W N 0.840 122.146 121.300 0.009 0.000 2.363 79 W HA -0.175 4.486 4.660 0.000 0.000 0.296 79 W C 2.349 178.808 176.519 -0.100 0.000 1.212 79 W CA 0.959 58.260 57.345 -0.074 0.000 1.260 79 W CB -0.163 29.335 29.460 0.064 0.000 1.131 79 W HN -0.128 nan 8.180 nan 0.000 0.530 80 K N 0.108 120.596 120.400 0.146 0.000 2.097 80 K HA -0.141 4.179 4.320 0.001 0.000 0.206 80 K C 1.979 178.583 176.600 0.007 0.000 1.049 80 K CA 2.017 58.350 56.287 0.076 0.000 0.933 80 K CB -1.392 31.146 32.500 0.064 0.000 0.717 80 K HN 0.339 nan 8.250 nan 0.000 0.442 81 T N -0.447 114.069 114.554 -0.064 0.000 2.803 81 T HA -0.110 4.241 4.350 0.001 0.000 0.269 81 T C 1.789 176.434 174.700 -0.093 0.000 1.052 81 T CA 0.960 63.003 62.100 -0.095 0.000 1.136 81 T CB -0.279 68.495 68.868 -0.158 0.000 0.864 81 T HN 0.137 nan 8.240 nan 0.000 0.467 82 L N 0.711 121.873 121.223 -0.102 0.000 2.611 82 L HA 0.403 4.743 4.340 0.001 0.000 0.229 82 L C 1.800 178.692 176.870 0.037 0.000 1.137 82 L CA 0.187 55.005 54.840 -0.037 0.000 0.901 82 L CB -0.631 41.413 42.059 -0.024 0.000 1.098 82 L HN 0.570 nan 8.230 nan 0.000 0.456 83 G N 1.393 110.216 108.800 0.037 0.000 2.221 83 G HA2 -0.281 3.680 3.960 0.001 0.000 0.265 83 G HA3 -0.281 3.680 3.960 0.001 0.000 0.265 83 G C -0.016 174.925 174.900 0.069 0.000 1.041 83 G CA 0.033 45.161 45.100 0.046 0.000 0.807 83 G HN 0.353 nan 8.290 nan 0.000 0.502 84 I N 0.326 120.962 120.570 0.110 0.000 2.433 84 I HA 0.434 4.604 4.170 0.001 0.000 0.292 84 I C 0.215 176.397 176.117 0.108 0.000 1.001 84 I CA -0.698 60.669 61.300 0.112 0.000 1.119 84 I CB 2.189 40.287 38.000 0.164 0.000 1.289 84 I HN 0.067 nan 8.210 nan 0.000 0.438 85 S N 7.490 123.225 115.700 0.057 0.000 2.404 85 S HA 0.451 4.921 4.470 0.001 0.000 0.309 85 S C -2.050 172.527 174.600 -0.038 0.000 1.076 85 S CA -1.185 57.037 58.200 0.037 0.000 1.095 85 S CB 0.381 63.603 63.200 0.038 0.000 0.972 85 S HN 0.403 nan 8.310 nan 0.000 0.484 86 P HA 0.328 nan 4.420 nan 0.000 0.284 86 P C 0.470 177.556 177.300 -0.356 0.000 1.292 86 P CA -0.681 62.268 63.100 -0.252 0.000 0.800 86 P CB 0.632 32.320 31.700 -0.020 0.000 1.188 87 F N -0.164 119.356 119.950 -0.717 0.000 2.179 87 F HA 0.087 4.614 4.527 0.001 0.000 0.292 87 F C 0.970 176.510 175.800 -0.434 0.000 1.089 87 F CA 0.854 58.415 58.000 -0.732 0.000 1.295 87 F CB -0.641 37.778 39.000 -0.969 0.000 1.041 87 F HN 0.251 nan 8.300 nan 0.000 0.487 88 H N 0.519 119.527 119.070 -0.104 0.000 2.511 88 H HA 0.166 4.722 4.556 0.001 0.000 0.346 88 H C 1.238 176.451 175.328 -0.191 0.000 1.128 88 H CA -0.119 55.840 56.048 -0.147 0.000 1.342 88 H CB 0.762 30.606 29.762 0.136 0.000 1.470 88 H HN 0.044 nan 8.280 nan 0.000 0.546 89 E N 1.588 121.646 120.200 -0.237 0.000 2.107 89 E HA -0.030 4.320 4.350 0.001 0.000 0.191 89 E C -0.251 176.316 176.600 -0.055 0.000 0.982 89 E CA 1.019 57.277 56.400 -0.237 0.000 0.809 89 E CB 0.184 29.607 29.700 -0.462 0.000 0.756 89 E HN 0.506 nan 8.360 nan 0.000 0.459 90 F N -2.596 117.398 119.950 0.074 0.000 2.900 90 F HA 0.632 5.159 4.527 0.001 0.000 0.321 90 F C -1.609 174.135 175.800 -0.092 0.000 1.160 90 F CA -1.789 56.210 58.000 -0.001 0.000 0.890 90 F CB 0.774 39.762 39.000 -0.020 0.000 1.334 90 F HN -0.220 nan 8.300 nan 0.000 0.459 91 A N 1.300 124.162 122.820 0.071 0.000 2.291 91 A HA 0.707 5.027 4.320 0.001 0.000 0.311 91 A C -1.498 176.073 177.584 -0.022 0.000 1.224 91 A CA -0.489 51.374 52.037 -0.290 0.000 0.821 91 A CB 0.437 18.822 19.000 -1.024 0.000 1.172 91 A HN 0.635 nan 8.150 nan 0.000 0.494 92 D N 0.757 121.231 120.400 0.125 0.000 2.217 92 D HA 0.590 5.230 4.640 0.001 0.000 0.248 92 D C -0.673 175.678 176.300 0.084 0.000 1.008 92 D CA -0.083 53.960 54.000 0.072 0.000 0.914 92 D CB 1.998 42.855 40.800 0.095 0.000 1.182 92 D HN 0.178 nan 8.370 nan 0.000 0.451 93 V N 1.575 121.536 119.914 0.078 0.000 2.524 93 V HA 0.298 4.418 4.120 0.001 0.000 0.297 93 V C -0.445 175.790 176.094 0.234 0.000 1.035 93 V CA -0.758 61.632 62.300 0.150 0.000 0.867 93 V CB 1.935 33.830 31.823 0.121 0.000 1.004 93 V HN 0.264 nan 8.190 nan 0.000 0.426 94 V N 6.564 126.622 119.914 0.240 0.000 2.495 94 V HA 0.777 4.897 4.120 0.001 0.000 0.298 94 V C -0.575 175.733 176.094 0.356 0.000 1.031 94 V CA -0.514 61.921 62.300 0.225 0.000 0.871 94 V CB 1.406 33.320 31.823 0.151 0.000 0.988 94 V HN 0.837 nan 8.190 nan 0.000 0.432 95 F N 1.018 121.023 119.950 0.092 0.000 2.703 95 F HA 0.676 5.203 4.527 0.001 0.000 0.308 95 F C -0.506 175.336 175.800 0.070 0.000 1.126 95 F CA -0.919 57.121 58.000 0.067 0.000 0.959 95 F CB 1.095 40.112 39.000 0.028 0.000 1.297 95 F HN 0.249 nan 8.300 nan 0.000 0.441 96 T N 2.388 117.006 114.554 0.107 0.000 2.780 96 T HA 0.707 5.058 4.350 0.001 0.000 0.294 96 T C -0.059 174.682 174.700 0.070 0.000 0.949 96 T CA 0.036 62.141 62.100 0.008 0.000 1.074 96 T CB 0.959 69.847 68.868 0.033 0.000 0.910 96 T HN 0.927 nan 8.240 nan 0.000 0.501 97 A N 3.570 126.343 122.820 -0.078 0.000 2.337 97 A HA 0.653 4.974 4.320 0.001 0.000 0.329 97 A C 0.570 178.103 177.584 -0.085 0.000 1.146 97 A CA -0.883 51.056 52.037 -0.164 0.000 0.800 97 A CB 0.329 18.962 19.000 -0.612 0.000 1.220 97 A HN 0.832 nan 8.150 nan 0.000 0.472 98 N N 1.103 119.868 118.700 0.109 0.000 2.721 98 N HA -0.176 4.565 4.740 0.001 0.000 0.249 98 N C 0.466 175.945 175.510 -0.052 0.000 1.072 98 N CA 1.229 54.270 53.050 -0.015 0.000 0.710 98 N CB -0.834 37.504 38.487 -0.248 0.000 0.993 98 N HN 0.930 nan 8.380 nan 0.000 0.547 99 D N -0.762 119.646 120.400 0.014 0.000 2.224 99 D HA -0.088 4.552 4.640 0.001 0.000 0.205 99 D C 0.636 176.932 176.300 -0.006 0.000 0.965 99 D CA 1.284 55.283 54.000 -0.002 0.000 0.852 99 D CB -0.055 40.761 40.800 0.027 0.000 0.947 99 D HN 0.385 nan 8.370 nan 0.000 0.494 100 S N -0.768 114.935 115.700 0.005 0.000 2.472 100 S HA 0.547 5.017 4.470 0.001 0.000 0.191 100 S C 0.235 174.833 174.600 -0.003 0.000 1.244 100 S CA -0.182 58.018 58.200 0.000 0.000 1.227 100 S CB 0.666 63.873 63.200 0.012 0.000 1.381 100 S HN 0.652 nan 8.310 nan 0.000 0.394 101 G N 1.344 110.128 108.800 -0.027 0.000 2.576 101 G HA2 0.029 3.990 3.960 0.001 0.000 0.686 101 G HA3 0.029 3.990 3.960 0.001 0.000 0.686 101 G C -1.006 173.881 174.900 -0.020 0.000 1.242 101 G CA -1.113 43.977 45.100 -0.018 0.000 0.819 101 G HN 0.514 nan 8.290 nan 0.000 0.655 102 H N 1.747 120.824 119.070 0.011 0.000 2.848 102 H HA 0.381 4.937 4.556 0.001 0.000 0.341 102 H C 0.878 176.172 175.328 -0.055 0.000 1.060 102 H CA 0.477 56.536 56.048 0.019 0.000 1.444 102 H CB 0.687 30.462 29.762 0.023 0.000 1.446 102 H HN 0.466 nan 8.280 nan 0.000 0.583 103 R N 1.941 122.506 120.500 0.107 0.000 2.836 103 R HA 0.301 4.642 4.340 0.001 0.000 0.269 103 R C -0.706 175.524 176.300 -0.117 0.000 1.010 103 R CA -0.948 55.049 56.100 -0.173 0.000 0.930 103 R CB 1.468 31.551 30.300 -0.362 0.000 1.218 103 R HN 0.643 nan 8.270 nan 0.000 0.473 104 H N 0.737 119.677 119.070 -0.216 0.000 2.472 104 H HA 0.448 5.005 4.556 0.001 0.000 0.338 104 H C -0.658 174.475 175.328 -0.326 0.000 1.133 104 H CA -0.262 55.720 56.048 -0.110 0.000 1.216 104 H CB 0.982 30.727 29.762 -0.028 0.000 1.497 104 H HN 0.366 nan 8.280 nan 0.000 0.500 105 Y N 0.212 120.629 120.300 0.195 0.000 2.376 105 Y HA 0.332 4.882 4.550 0.001 0.000 0.340 105 Y C 0.291 176.170 175.900 -0.034 0.000 0.965 105 Y CA -0.645 57.490 58.100 0.059 0.000 1.078 105 Y CB 1.887 40.390 38.460 0.072 0.000 1.193 105 Y HN 0.410 nan 8.280 nan 0.000 0.452 106 T N 5.080 119.673 114.554 0.065 0.000 2.786 106 T HA 0.469 4.819 4.350 0.001 0.000 0.283 106 T C -0.532 174.140 174.700 -0.047 0.000 0.992 106 T CA -0.543 61.548 62.100 -0.014 0.000 0.954 106 T CB 0.422 69.274 68.868 -0.027 0.000 0.934 106 T HN 0.272 nan 8.240 nan 0.000 0.440 107 I N 3.493 124.016 120.570 -0.078 0.000 2.291 107 I HA 0.486 4.657 4.170 0.001 0.000 0.290 107 I C 0.580 176.653 176.117 -0.075 0.000 1.050 107 I CA -0.885 60.358 61.300 -0.095 0.000 1.245 107 I CB 0.173 38.112 38.000 -0.102 0.000 1.405 107 I HN 0.640 nan 8.210 nan 0.000 0.478 108 A N 5.709 128.496 122.820 -0.055 0.000 2.312 108 A HA 0.904 5.224 4.320 0.001 0.000 0.326 108 A C -0.146 177.422 177.584 -0.027 0.000 1.172 108 A CA -0.422 51.589 52.037 -0.044 0.000 0.821 108 A CB 1.178 20.161 19.000 -0.028 0.000 1.166 108 A HN 0.813 nan 8.150 nan 0.000 0.493 109 A N 1.357 124.157 122.820 -0.033 0.000 2.449 109 A HA 0.690 5.010 4.320 0.001 0.000 0.302 109 A C -1.434 176.152 177.584 0.003 0.000 1.048 109 A CA -0.423 51.609 52.037 -0.008 0.000 0.708 109 A CB 1.334 20.298 19.000 -0.060 0.000 1.274 109 A HN 1.562 nan 8.150 nan 0.000 0.410 110 L N 2.691 123.953 121.223 0.065 0.000 2.343 110 L HA 0.680 5.020 4.340 0.001 0.000 0.278 110 L C -1.382 175.588 176.870 0.166 0.000 0.996 110 L CA -0.247 54.645 54.840 0.086 0.000 0.831 110 L CB 1.064 43.174 42.059 0.086 0.000 1.232 110 L HN 0.617 nan 8.230 nan 0.000 0.413 111 L N 4.296 125.633 121.223 0.190 0.000 2.307 111 L HA 0.692 5.032 4.340 0.001 0.000 0.284 111 L C -0.067 177.147 176.870 0.574 0.000 1.023 111 L CA -0.368 54.696 54.840 0.374 0.000 0.810 111 L CB 1.714 43.940 42.059 0.277 0.000 1.231 111 L HN 0.616 nan 8.230 nan 0.000 0.423 112 S N 2.128 118.130 115.700 0.503 0.000 2.634 112 S HA 0.462 4.932 4.470 0.001 0.000 0.296 112 S C -2.007 172.536 174.600 -0.094 0.000 1.104 112 S CA -1.054 57.291 58.200 0.241 0.000 0.920 112 S CB 2.363 65.639 63.200 0.126 0.000 1.111 112 S HN 0.362 nan 8.310 nan 0.000 0.493 113 P HA -0.085 nan 4.420 nan 0.000 0.216 113 P C 0.097 177.255 177.300 -0.237 0.000 1.153 113 P CA 1.476 64.095 63.100 -0.802 0.000 0.858 113 P CB 0.041 31.403 31.700 -0.564 0.000 0.789 114 Y N -1.920 118.329 120.300 -0.085 0.000 2.636 114 Y HA 0.478 5.028 4.550 0.001 0.000 0.260 114 Y C 0.617 176.569 175.900 0.087 0.000 1.177 114 Y CA -0.054 58.036 58.100 -0.016 0.000 1.209 114 Y CB 0.519 38.885 38.460 -0.157 0.000 1.166 114 Y HN -0.170 nan 8.280 nan 0.000 0.531 115 S N 0.075 115.956 115.700 0.302 0.000 2.543 115 S HA 0.612 5.082 4.470 0.001 0.000 0.274 115 S C -1.849 172.897 174.600 0.244 0.000 1.149 115 S CA -0.565 57.757 58.200 0.205 0.000 0.866 115 S CB 0.684 63.940 63.200 0.094 0.000 1.111 115 S HN 0.201 nan 8.310 nan 0.000 0.457 116 Y N 0.297 120.631 120.300 0.056 0.000 2.571 116 Y HA 0.828 5.378 4.550 0.000 0.000 0.341 116 Y C -0.655 175.254 175.900 0.014 0.000 1.076 116 Y CA -0.842 57.276 58.100 0.032 0.000 1.029 116 Y CB 1.012 39.463 38.460 -0.014 0.000 1.308 116 Y HN 0.628 nan 8.280 nan 0.000 0.461 117 S N 1.097 116.920 115.700 0.206 0.000 2.536 117 S HA 0.822 5.293 4.470 0.001 0.000 0.298 117 S C -1.054 173.658 174.600 0.188 0.000 1.083 117 S CA -0.452 57.824 58.200 0.127 0.000 0.995 117 S CB 2.004 65.241 63.200 0.062 0.000 1.058 117 S HN 1.091 nan 8.310 nan 0.000 0.488 118 T N 1.408 116.049 114.554 0.145 0.000 2.912 118 T HA 0.716 5.066 4.350 0.001 0.000 0.299 118 T C -1.277 173.453 174.700 0.050 0.000 1.052 118 T CA -0.239 61.922 62.100 0.101 0.000 0.996 118 T CB 1.635 70.579 68.868 0.126 0.000 1.070 118 T HN 0.812 nan 8.240 nan 0.000 0.465 119 T N 2.755 117.319 114.554 0.018 0.000 2.912 119 T HA 0.765 5.116 4.350 0.001 0.000 0.299 119 T C -0.870 173.814 174.700 -0.026 0.000 1.052 119 T CA -0.642 61.459 62.100 0.002 0.000 0.996 119 T CB 1.613 70.484 68.868 0.005 0.000 1.070 119 T HN 0.856 nan 8.240 nan 0.000 0.465 120 A N 2.092 124.892 122.820 -0.033 0.000 2.304 120 A HA 0.767 5.087 4.320 0.001 0.000 0.323 120 A C -0.559 177.013 177.584 -0.020 0.000 1.195 120 A CA -0.616 51.389 52.037 -0.053 0.000 0.826 120 A CB 0.717 19.665 19.000 -0.087 0.000 1.184 120 A HN 0.674 nan 8.150 nan 0.000 0.496 121 V N 3.410 123.314 119.914 -0.016 0.000 2.357 121 V HA 0.442 4.563 4.120 0.001 0.000 0.284 121 V C -0.402 175.676 176.094 -0.028 0.000 1.018 121 V CA -0.437 61.854 62.300 -0.015 0.000 0.841 121 V CB 1.224 33.039 31.823 -0.013 0.000 0.991 121 V HN 0.623 nan 8.190 nan 0.000 0.437 122 V N 4.455 124.337 119.914 -0.054 0.000 2.448 122 V HA 0.752 4.873 4.120 0.001 0.000 0.295 122 V C 0.068 176.080 176.094 -0.136 0.000 1.025 122 V CA -0.297 61.910 62.300 -0.156 0.000 0.859 122 V CB 1.906 33.655 31.823 -0.125 0.000 0.988 122 V HN 0.990 nan 8.190 nan 0.000 0.431 123 S N 3.212 118.809 115.700 -0.172 0.000 2.599 123 S HA 0.687 5.158 4.470 0.001 0.000 0.287 123 S C -0.756 173.745 174.600 -0.165 0.000 1.105 123 S CA -0.811 57.321 58.200 -0.115 0.000 0.899 123 S CB 2.315 65.485 63.200 -0.050 0.000 1.100 123 S HN 0.577 nan 8.310 nan 0.000 0.482 124 N N 0.000 118.625 118.700 -0.126 0.000 1.763 124 N HA 0.000 4.740 4.740 0.001 0.000 0.220 124 N CA 0.000 52.966 53.050 -0.139 0.000 0.885 124 N CB 0.000 38.439 38.487 -0.080 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667