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 2nn2_1_A DATA FIRST_RESID 7 DATA SEQUENCE GPIGIPFPDH SSDILSGLNE QRTQGLLCDV VILVEGREFP THRSVLAACS DATA SEQUENCE QYFKKLFTSX XXXXXQNVYE IDFVSAEALT ALMDFAYTAT LTVSTANVGD DATA SEQUENCE ILSAARLLEI PAVSHVCADL LDR 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 7 G C 0.000 174.901 174.900 0.002 0.000 0.946 7 G CA 0.000 45.101 45.100 0.001 0.000 0.502 8 P HA 0.594 nan 4.420 nan 0.000 0.275 8 P C -0.747 176.556 177.300 0.004 0.000 1.227 8 P CA -0.238 62.865 63.100 0.004 0.000 0.781 8 P CB 1.130 32.833 31.700 0.004 0.000 0.906 9 I N 1.108 121.682 120.570 0.007 0.000 2.378 9 I HA 0.378 4.549 4.170 0.003 0.000 0.291 9 I C 0.861 176.986 176.117 0.012 0.000 0.992 9 I CA -0.772 60.532 61.300 0.006 0.000 1.154 9 I CB 1.955 39.958 38.000 0.005 0.000 1.315 9 I HN 0.449 nan 8.210 nan 0.000 0.448 10 G N 6.980 115.786 108.800 0.010 0.000 2.353 10 G HA2 0.634 4.596 3.960 0.003 0.000 0.284 10 G HA3 0.634 4.596 3.960 0.003 0.000 0.284 10 G C -0.499 174.410 174.900 0.016 0.000 1.172 10 G CA -0.346 44.766 45.100 0.019 0.000 0.854 10 G HN 0.555 nan 8.290 nan 0.000 0.485 11 I N 4.250 124.848 120.570 0.046 0.000 2.464 11 I HA 0.239 4.410 4.170 0.003 0.000 0.277 11 I C -2.030 174.115 176.117 0.047 0.000 1.040 11 I CA -1.822 59.484 61.300 0.011 0.000 1.153 11 I CB 2.004 40.038 38.000 0.057 0.000 1.274 11 I HN 0.299 nan 8.210 nan 0.000 0.469 12 P HA 0.313 nan 4.420 nan 0.000 0.279 12 P C -1.006 176.225 177.300 -0.114 0.000 1.239 12 P CA -0.164 62.951 63.100 0.025 0.000 0.789 12 P CB 0.555 32.253 31.700 -0.004 0.000 0.933 13 F N 2.724 122.669 119.950 -0.009 0.000 2.443 13 F HA 0.302 4.830 4.527 0.002 0.000 0.369 13 F C -1.354 174.478 175.800 0.053 0.000 1.090 13 F CA -1.799 56.210 58.000 0.015 0.000 1.129 13 F CB 1.269 40.266 39.000 -0.005 0.000 1.367 13 F HN 0.244 nan 8.300 nan 0.000 0.465 14 P HA -0.139 nan 4.420 nan 0.000 0.216 14 P C 0.629 177.991 177.300 0.103 0.000 1.150 14 P CA 1.377 64.527 63.100 0.083 0.000 0.837 14 P CB 0.329 32.048 31.700 0.032 0.000 0.786 15 D N -2.976 117.501 120.400 0.127 0.000 2.328 15 D HA -0.037 4.605 4.640 0.003 0.000 0.221 15 D C 1.518 177.887 176.300 0.115 0.000 1.072 15 D CA 0.263 54.324 54.000 0.101 0.000 0.850 15 D CB -0.476 40.372 40.800 0.080 0.000 0.922 15 D HN 0.311 nan 8.370 nan 0.000 0.516 16 H N 1.817 120.939 119.070 0.088 0.000 2.293 16 H HA -0.141 4.417 4.556 0.003 0.000 0.300 16 H C 2.111 177.443 175.328 0.006 0.000 1.082 16 H CA 2.598 58.675 56.048 0.047 0.000 1.308 16 H CB 0.110 29.900 29.762 0.046 0.000 1.375 16 H HN 0.039 nan 8.280 nan 0.000 0.495 17 S N -0.951 114.701 115.700 -0.079 0.000 2.368 17 S HA -0.170 4.301 4.470 0.003 0.000 0.225 17 S C 2.361 176.874 174.600 -0.145 0.000 1.030 17 S CA 1.246 59.361 58.200 -0.142 0.000 0.999 17 S CB -0.620 62.563 63.200 -0.027 0.000 0.844 17 S HN 0.397 nan 8.310 nan 0.000 0.459 18 S N 2.424 118.074 115.700 -0.083 0.000 2.359 18 S HA -0.130 4.341 4.470 0.003 0.000 0.224 18 S C 1.612 176.161 174.600 -0.086 0.000 1.035 18 S CA 1.588 59.748 58.200 -0.067 0.000 1.018 18 S CB -0.729 62.455 63.200 -0.026 0.000 0.876 18 S HN 0.616 nan 8.310 nan 0.000 0.448 19 D N 1.288 121.627 120.400 -0.103 0.000 2.117 19 D HA -0.049 4.593 4.640 0.003 0.000 0.197 19 D C 1.881 178.086 176.300 -0.158 0.000 0.987 19 D CA 0.683 54.620 54.000 -0.106 0.000 0.829 19 D CB -0.332 40.422 40.800 -0.076 0.000 0.961 19 D HN 0.259 nan 8.370 nan 0.000 0.460 20 I N 0.576 120.976 120.570 -0.283 0.000 2.226 20 I HA -0.196 3.976 4.170 0.003 0.000 0.245 20 I C 2.391 178.415 176.117 -0.154 0.000 1.100 20 I CA 0.650 61.799 61.300 -0.253 0.000 1.374 20 I CB -0.804 36.991 38.000 -0.342 0.000 1.057 20 I HN 0.056 nan 8.210 nan 0.000 0.413 21 L N 0.402 121.540 121.223 -0.142 0.000 2.056 21 L HA -0.164 4.177 4.340 0.003 0.000 0.207 21 L C 2.788 179.641 176.870 -0.027 0.000 1.078 21 L CA 1.750 56.531 54.840 -0.099 0.000 0.749 21 L CB -0.801 41.190 42.059 -0.113 0.000 0.901 21 L HN 0.131 nan 8.230 nan 0.000 0.433 22 S N -0.775 114.905 115.700 -0.033 0.000 2.370 22 S HA -0.164 4.307 4.470 0.003 0.000 0.226 22 S C 2.043 176.647 174.600 0.007 0.000 1.033 22 S CA 1.364 59.562 58.200 -0.003 0.000 1.011 22 S CB -0.740 62.452 63.200 -0.014 0.000 0.852 22 S HN 0.647 nan 8.310 nan 0.000 0.457 23 G N 1.350 110.139 108.800 -0.018 0.000 2.418 23 G HA2 -0.097 3.865 3.960 0.003 0.000 0.217 23 G HA3 -0.097 3.865 3.960 0.003 0.000 0.217 23 G C 1.401 176.313 174.900 0.021 0.000 1.158 23 G CA 0.851 45.945 45.100 -0.009 0.000 0.771 23 G HN 0.526 nan 8.290 nan 0.000 0.545 24 L N 0.347 121.581 121.223 0.018 0.000 2.083 24 L HA -0.071 4.270 4.340 0.003 0.000 0.209 24 L C 2.662 179.704 176.870 0.286 0.000 1.083 24 L CA 1.196 56.087 54.840 0.085 0.000 0.752 24 L CB -0.425 41.610 42.059 -0.039 0.000 0.899 24 L HN 0.218 nan 8.230 nan 0.000 0.433 25 N N 0.487 119.335 118.700 0.247 0.000 2.106 25 N HA -0.252 4.489 4.740 0.003 0.000 0.188 25 N C 1.819 177.340 175.510 0.019 0.000 1.029 25 N CA 1.463 54.601 53.050 0.147 0.000 0.848 25 N CB -0.028 38.544 38.487 0.142 0.000 1.007 25 N HN 0.310 nan 8.380 nan 0.000 0.423 26 E N 0.014 120.234 120.200 0.033 0.000 2.130 26 E HA -0.278 4.074 4.350 0.003 0.000 0.196 26 E C 1.755 178.362 176.600 0.012 0.000 0.998 26 E CA 1.243 57.650 56.400 0.011 0.000 0.806 26 E CB -0.067 29.641 29.700 0.013 0.000 0.738 26 E HN 0.551 nan 8.360 nan 0.000 0.459 27 Q N -0.073 119.761 119.800 0.055 0.000 2.079 27 Q HA -0.185 4.157 4.340 0.003 0.000 0.200 27 Q C 2.474 178.475 176.000 0.001 0.000 0.974 27 Q CA 1.859 57.708 55.803 0.076 0.000 0.840 27 Q CB -0.219 28.645 28.738 0.210 0.000 0.898 27 Q HN 0.321 nan 8.270 nan 0.000 0.430 28 R N -0.053 120.416 120.500 -0.051 0.000 2.092 28 R HA -0.050 4.292 4.340 0.003 0.000 0.231 28 R C 1.748 177.954 176.300 -0.157 0.000 1.119 28 R CA 1.717 57.695 56.100 -0.204 0.000 0.970 28 R CB -0.667 29.361 30.300 -0.454 0.000 0.864 28 R HN 0.014 nan 8.270 nan 0.000 0.440 29 T N 1.409 115.889 114.554 -0.123 0.000 2.833 29 T HA -0.108 4.244 4.350 0.003 0.000 0.269 29 T C 1.455 176.115 174.700 -0.067 0.000 1.054 29 T CA 1.604 63.651 62.100 -0.089 0.000 1.135 29 T CB -0.045 68.785 68.868 -0.064 0.000 0.869 29 T HN 0.462 nan 8.240 nan 0.000 0.466 30 Q N -0.242 119.526 119.800 -0.054 0.000 2.319 30 Q HA 0.317 4.659 4.340 0.003 0.000 0.202 30 Q C 1.478 177.447 176.000 -0.051 0.000 0.896 30 Q CA 0.109 55.886 55.803 -0.043 0.000 0.942 30 Q CB 0.498 29.221 28.738 -0.026 0.000 1.083 30 Q HN 0.520 nan 8.270 nan 0.000 0.510 31 G N 1.573 110.331 108.800 -0.071 0.000 2.283 31 G HA2 -0.281 3.681 3.960 0.003 0.000 0.280 31 G HA3 -0.281 3.681 3.960 0.003 0.000 0.280 31 G C -0.345 174.518 174.900 -0.061 0.000 1.029 31 G CA 0.078 45.131 45.100 -0.079 0.000 0.840 31 G HN 0.215 nan 8.290 nan 0.000 0.505 32 L N -0.536 120.662 121.223 -0.042 0.000 2.292 32 L HA 0.656 4.998 4.340 0.003 0.000 0.284 32 L C 1.451 178.321 176.870 -0.000 0.000 1.065 32 L CA -0.120 54.711 54.840 -0.016 0.000 0.806 32 L CB 1.289 43.349 42.059 0.002 0.000 1.175 32 L HN 0.366 nan 8.230 nan 0.000 0.431 33 L N 2.057 123.281 121.223 0.002 0.000 4.367 33 L HA -0.318 4.024 4.340 0.003 0.000 0.424 33 L C -0.157 176.710 176.870 -0.006 0.000 1.152 33 L CA 0.019 54.879 54.840 0.032 0.000 0.974 33 L CB -2.017 40.098 42.059 0.092 0.000 2.012 33 L HN 0.574 nan 8.230 nan 0.000 0.922 34 C N 0.820 120.031 119.300 -0.149 0.000 2.536 34 C HA 0.304 4.766 4.460 0.003 0.000 0.396 34 C C 1.550 176.442 174.990 -0.164 0.000 1.279 34 C CA 0.334 59.151 59.018 -0.335 0.000 2.148 34 C CB 0.840 28.369 27.740 -0.350 0.000 2.584 34 C HN 0.596 nan 8.230 nan 0.000 0.579 35 D N 0.016 120.323 120.400 -0.156 0.000 2.469 35 D HA 0.343 4.984 4.640 0.003 0.000 0.213 35 D C -0.146 176.103 176.300 -0.085 0.000 1.135 35 D CA 0.033 53.979 54.000 -0.091 0.000 0.834 35 D CB 0.301 41.054 40.800 -0.077 0.000 1.009 35 D HN 0.300 nan 8.370 nan 0.000 0.507 36 V N -0.009 119.847 119.914 -0.096 0.000 3.120 36 V HA 0.525 4.647 4.120 0.003 0.000 0.303 36 V C -1.790 174.314 176.094 0.017 0.000 1.238 36 V CA -0.876 61.415 62.300 -0.015 0.000 1.008 36 V CB 2.536 34.304 31.823 -0.091 0.000 1.064 36 V HN -0.046 nan 8.190 nan 0.000 0.434 37 V N 6.015 125.997 119.914 0.112 0.000 2.531 37 V HA 0.569 4.691 4.120 0.003 0.000 0.301 37 V C -0.639 175.586 176.094 0.217 0.000 1.034 37 V CA -0.603 61.770 62.300 0.121 0.000 0.865 37 V CB 1.746 33.616 31.823 0.079 0.000 0.995 37 V HN 0.628 nan 8.190 nan 0.000 0.424 38 I N 5.392 126.105 120.570 0.238 0.000 2.385 38 I HA 0.469 4.641 4.170 0.003 0.000 0.294 38 I C -0.322 175.990 176.117 0.325 0.000 0.988 38 I CA -0.634 60.832 61.300 0.277 0.000 1.265 38 I CB 1.525 39.629 38.000 0.175 0.000 1.388 38 I HN 0.442 nan 8.210 nan 0.000 0.480 39 L N 7.728 129.104 121.223 0.256 0.000 2.325 39 L HA 0.670 5.012 4.340 0.003 0.000 0.281 39 L C -0.939 176.045 176.870 0.190 0.000 1.004 39 L CA -0.283 54.690 54.840 0.221 0.000 0.823 39 L CB 1.616 43.756 42.059 0.135 0.000 1.236 39 L HN 0.302 nan 8.230 nan 0.000 0.415 40 V N 4.366 124.423 119.914 0.239 0.000 2.623 40 V HA 0.361 4.483 4.120 0.003 0.000 0.304 40 V C -0.134 176.044 176.094 0.140 0.000 1.054 40 V CA -0.762 61.630 62.300 0.153 0.000 0.882 40 V CB 1.534 33.427 31.823 0.116 0.000 1.002 40 V HN 0.824 nan 8.190 nan 0.000 0.424 41 E N 3.281 123.525 120.200 0.074 0.000 2.238 41 E HA -0.290 4.062 4.350 0.003 0.000 0.219 41 E C 1.293 177.921 176.600 0.046 0.000 1.275 41 E CA 0.744 57.176 56.400 0.053 0.000 0.714 41 E CB -1.109 28.622 29.700 0.050 0.000 1.154 41 E HN 1.576 nan 8.360 nan 0.000 0.363 42 G N 0.180 109.007 108.800 0.044 0.000 2.189 42 G HA2 -0.417 3.545 3.960 0.003 0.000 0.267 42 G HA3 -0.417 3.545 3.960 0.003 0.000 0.267 42 G C 0.273 175.171 174.900 -0.003 0.000 0.975 42 G CA 0.575 45.688 45.100 0.021 0.000 0.644 42 G HN 0.389 nan 8.290 nan 0.000 0.537 43 R N 0.857 121.360 120.500 0.004 0.000 2.346 43 R HA 0.506 4.847 4.340 0.003 0.000 0.311 43 R C -0.246 175.973 176.300 -0.135 0.000 0.983 43 R CA -0.508 55.523 56.100 -0.115 0.000 0.880 43 R CB 0.597 30.797 30.300 -0.166 0.000 1.100 43 R HN 0.403 nan 8.270 nan 0.000 0.453 44 E N 3.590 123.655 120.200 -0.225 0.000 2.249 44 E HA 0.180 4.532 4.350 0.003 0.000 0.280 44 E C -1.182 175.226 176.600 -0.320 0.000 1.016 44 E CA -0.286 56.036 56.400 -0.131 0.000 0.830 44 E CB 1.143 30.794 29.700 -0.082 0.000 1.081 44 E HN 0.383 nan 8.360 nan 0.000 0.395 45 F N 3.751 123.694 119.950 -0.012 0.000 2.443 45 F HA 0.286 4.815 4.527 0.002 0.000 0.369 45 F C -2.195 173.569 175.800 -0.060 0.000 1.090 45 F CA -2.531 55.448 58.000 -0.035 0.000 1.129 45 F CB 1.184 40.178 39.000 -0.010 0.000 1.367 45 F HN 0.182 nan 8.300 nan 0.000 0.465 46 P HA 0.282 nan 4.420 nan 0.000 0.276 46 P C -0.138 177.093 177.300 -0.116 0.000 1.243 46 P CA 0.118 63.185 63.100 -0.055 0.000 0.768 46 P CB 1.204 32.842 31.700 -0.104 0.000 0.856 47 T N 0.364 114.835 114.554 -0.139 0.000 2.618 47 T HA 0.487 4.839 4.350 0.003 0.000 0.293 47 T C -0.972 173.552 174.700 -0.293 0.000 1.093 47 T CA -0.778 61.228 62.100 -0.156 0.000 1.061 47 T CB 0.697 69.601 68.868 0.061 0.000 1.498 47 T HN 0.287 nan 8.240 nan 0.000 0.494 48 H N 0.238 119.343 119.070 0.058 0.000 2.505 48 H HA 0.508 5.065 4.556 0.002 0.000 0.338 48 H C 1.441 176.671 175.328 -0.165 0.000 1.057 48 H CA -1.062 54.961 56.048 -0.042 0.000 1.202 48 H CB 1.649 31.421 29.762 0.016 0.000 1.466 48 H HN 0.717 nan 8.280 nan 0.000 0.499 49 R N 1.322 121.671 120.500 -0.251 0.000 2.127 49 R HA -0.167 4.175 4.340 0.003 0.000 0.238 49 R C 1.376 177.580 176.300 -0.160 0.000 1.134 49 R CA 1.823 57.601 56.100 -0.537 0.000 0.975 49 R CB -0.339 29.246 30.300 -1.193 0.000 0.865 49 R HN 0.576 nan 8.270 nan 0.000 0.447 50 S N 1.214 116.868 115.700 -0.076 0.000 2.356 50 S HA -0.094 4.377 4.470 0.003 0.000 0.223 50 S C 2.179 176.758 174.600 -0.035 0.000 1.032 50 S CA 1.206 59.385 58.200 -0.035 0.000 1.005 50 S CB -0.652 62.520 63.200 -0.047 0.000 0.867 50 S HN 0.165 nan 8.310 nan 0.000 0.449 51 V N 2.540 122.417 119.914 -0.062 0.000 2.343 51 V HA -0.098 4.023 4.120 0.003 0.000 0.247 51 V C 2.603 178.644 176.094 -0.089 0.000 1.051 51 V CA 1.691 63.901 62.300 -0.149 0.000 1.036 51 V CB -0.960 30.680 31.823 -0.306 0.000 0.654 51 V HN 0.462 nan 8.190 nan 0.000 0.451 52 L N 0.296 121.507 121.223 -0.019 0.000 2.042 52 L HA -0.178 4.163 4.340 0.003 0.000 0.210 52 L C 2.707 179.684 176.870 0.178 0.000 1.076 52 L CA 1.755 56.620 54.840 0.040 0.000 0.749 52 L CB -0.875 41.115 42.059 -0.114 0.000 0.893 52 L HN 0.375 nan 8.230 nan 0.000 0.432 53 A N -0.129 122.806 122.820 0.191 0.000 2.015 53 A HA -0.018 4.303 4.320 0.003 0.000 0.219 53 A C 2.398 180.043 177.584 0.102 0.000 1.163 53 A CA 1.376 53.527 52.037 0.191 0.000 0.646 53 A CB -0.475 18.638 19.000 0.188 0.000 0.806 53 A HN 0.400 nan 8.150 nan 0.000 0.448 54 A N -2.328 120.520 122.820 0.048 0.000 2.167 54 A HA 0.063 4.385 4.320 0.003 0.000 0.214 54 A C 1.942 179.538 177.584 0.019 0.000 1.151 54 A CA 1.275 53.318 52.037 0.010 0.000 0.735 54 A CB -0.684 18.292 19.000 -0.040 0.000 0.802 54 A HN 0.604 nan 8.150 nan 0.000 0.467 55 C N -1.897 117.435 119.300 0.054 0.000 2.937 55 C HA 0.484 4.946 4.460 0.003 0.000 0.426 55 C C 1.016 176.088 174.990 0.135 0.000 1.321 55 C CA 0.831 59.897 59.018 0.080 0.000 2.082 55 C CB -0.150 27.631 27.740 0.067 0.000 2.834 55 C HN 0.450 nan 8.230 nan 0.000 0.593 56 S N 0.164 115.970 115.700 0.176 0.000 2.672 56 S HA 0.350 4.821 4.470 0.003 0.000 0.291 56 S C 0.076 174.768 174.600 0.154 0.000 1.145 56 S CA -0.180 58.142 58.200 0.203 0.000 1.013 56 S CB 1.442 64.876 63.200 0.391 0.000 1.017 56 S HN 0.363 nan 8.310 nan 0.000 0.487 57 Q N 3.703 123.557 119.800 0.090 0.000 2.224 57 Q HA -0.053 4.289 4.340 0.003 0.000 0.203 57 Q C 1.325 177.329 176.000 0.006 0.000 0.970 57 Q CA 1.875 57.706 55.803 0.045 0.000 0.865 57 Q CB -0.426 28.328 28.738 0.027 0.000 0.922 57 Q HN 0.914 nan 8.270 nan 0.000 0.445 58 Y N -0.550 119.680 120.300 -0.117 0.000 2.114 58 Y HA -0.223 4.329 4.550 0.003 0.000 0.284 58 Y C 1.315 177.040 175.900 -0.291 0.000 1.143 58 Y CA 1.863 59.820 58.100 -0.238 0.000 1.135 58 Y CB -0.369 37.877 38.460 -0.357 0.000 0.980 58 Y HN 0.161 nan 8.280 nan 0.000 0.499 59 F N 0.759 120.631 119.950 -0.130 0.000 2.234 59 F HA -0.074 4.454 4.527 0.003 0.000 0.299 59 F C 2.463 178.051 175.800 -0.352 0.000 1.087 59 F CA 1.678 59.442 58.000 -0.393 0.000 1.340 59 F CB -0.729 38.231 39.000 -0.067 0.000 1.031 59 F HN 0.038 nan 8.300 nan 0.000 0.500 60 K N 0.727 121.155 120.400 0.047 0.000 2.057 60 K HA -0.213 4.109 4.320 0.003 0.000 0.207 60 K C 2.228 178.799 176.600 -0.049 0.000 1.049 60 K CA 1.514 57.832 56.287 0.051 0.000 0.931 60 K CB -0.110 32.423 32.500 0.054 0.000 0.714 60 K HN 0.082 nan 8.250 nan 0.000 0.440 61 K N 0.372 120.681 120.400 -0.152 0.000 2.002 61 K HA -0.155 4.166 4.320 0.003 0.000 0.209 61 K C 2.148 178.589 176.600 -0.265 0.000 1.048 61 K CA 1.383 57.555 56.287 -0.191 0.000 0.930 61 K CB -0.221 32.139 32.500 -0.233 0.000 0.714 61 K HN 0.132 nan 8.250 nan 0.000 0.438 62 L N 0.261 121.183 121.223 -0.501 0.000 2.042 62 L HA -0.157 4.184 4.340 0.003 0.000 0.210 62 L C 1.642 178.315 176.870 -0.328 0.000 1.076 62 L CA 1.793 56.300 54.840 -0.553 0.000 0.749 62 L CB -0.332 41.174 42.059 -0.923 0.000 0.893 62 L HN 0.133 nan 8.230 nan 0.000 0.432 63 F N -1.110 118.791 119.950 -0.082 0.000 2.789 63 F HA 0.116 4.644 4.527 0.003 0.000 0.300 63 F C 2.062 177.853 175.800 -0.015 0.000 1.132 63 F CA 0.816 58.788 58.000 -0.047 0.000 1.404 63 F CB -1.137 37.833 39.000 -0.050 0.000 1.114 63 F HN 0.267 nan 8.300 nan 0.000 0.584 64 T N -4.237 110.386 114.554 0.115 0.000 3.085 64 T HA 0.372 4.724 4.350 0.003 0.000 0.264 64 T C 0.525 175.248 174.700 0.040 0.000 1.019 64 T CA 0.200 62.344 62.100 0.074 0.000 0.910 64 T CB -0.138 68.760 68.868 0.050 0.000 1.059 64 T HN -0.009 nan 8.240 nan 0.000 0.542 73 N N -0.393 118.292 118.700 -0.024 0.000 2.368 73 N HA 0.054 4.796 4.740 0.003 0.000 0.176 73 N C 0.028 175.582 175.510 0.074 0.000 1.021 73 N CA 0.765 53.838 53.050 0.040 0.000 0.888 73 N CB 0.845 39.339 38.487 0.011 0.000 0.995 73 N HN 0.166 nan 8.380 nan 0.000 0.437 74 V N 1.554 121.437 119.914 -0.051 0.000 2.459 74 V HA 0.330 4.452 4.120 0.003 0.000 0.295 74 V C -1.255 174.766 176.094 -0.121 0.000 1.029 74 V CA -0.624 61.681 62.300 0.009 0.000 0.874 74 V CB 1.254 33.078 31.823 0.002 0.000 0.985 74 V HN 0.053 nan 8.190 nan 0.000 0.438 75 Y N 2.007 122.398 120.300 0.151 0.000 2.338 75 Y HA 0.453 5.004 4.550 0.003 0.000 0.333 75 Y C 0.340 176.336 175.900 0.160 0.000 0.968 75 Y CA -0.734 57.476 58.100 0.184 0.000 1.123 75 Y CB 1.787 40.414 38.460 0.279 0.000 1.165 75 Y HN 0.595 nan 8.280 nan 0.000 0.452 76 E N 4.562 124.906 120.200 0.239 0.000 2.200 76 E HA 0.416 4.768 4.350 0.003 0.000 0.283 76 E C -0.796 175.896 176.600 0.153 0.000 1.015 76 E CA -0.460 56.038 56.400 0.163 0.000 0.819 76 E CB 1.444 31.207 29.700 0.105 0.000 1.081 76 E HN 0.393 nan 8.360 nan 0.000 0.397 77 I N 3.828 124.436 120.570 0.065 0.000 2.378 77 I HA 0.075 4.246 4.170 0.003 0.000 0.291 77 I C 0.654 176.657 176.117 -0.190 0.000 0.992 77 I CA -0.291 60.931 61.300 -0.131 0.000 1.154 77 I CB 1.444 39.254 38.000 -0.316 0.000 1.315 77 I HN 0.676 nan 8.210 nan 0.000 0.448 78 D N 4.691 124.986 120.400 -0.175 0.000 2.449 78 D HA -0.042 4.600 4.640 0.003 0.000 0.210 78 D C 0.962 177.233 176.300 -0.049 0.000 1.094 78 D CA 0.249 54.218 54.000 -0.052 0.000 0.846 78 D CB 0.163 41.004 40.800 0.069 0.000 1.003 78 D HN 0.488 nan 8.370 nan 0.000 0.504 79 F N 1.197 121.110 119.950 -0.062 0.000 2.664 79 F HA 0.369 4.898 4.527 0.003 0.000 0.303 79 F C 0.234 175.977 175.800 -0.096 0.000 1.092 79 F CA -0.968 56.980 58.000 -0.087 0.000 1.305 79 F CB -0.094 38.828 39.000 -0.130 0.000 1.054 79 F HN -0.154 nan 8.300 nan 0.000 0.565 80 V N -1.581 118.147 119.914 -0.311 0.000 3.040 80 V HA 0.788 4.910 4.120 0.003 0.000 0.312 80 V C 0.025 176.041 176.094 -0.130 0.000 1.115 80 V CA -0.690 61.494 62.300 -0.193 0.000 0.998 80 V CB 1.215 32.873 31.823 -0.274 0.000 1.042 80 V HN 0.281 nan 8.190 nan 0.000 0.433 81 S N 2.240 117.901 115.700 -0.064 0.000 2.632 81 S HA 0.689 5.160 4.470 0.003 0.000 0.267 81 S C 1.302 175.901 174.600 -0.002 0.000 1.276 81 S CA 0.014 58.201 58.200 -0.022 0.000 0.998 81 S CB 1.352 64.552 63.200 0.000 0.000 0.953 81 S HN 1.975 nan 8.310 nan 0.000 0.547 82 A N 0.469 123.326 122.820 0.061 0.000 1.898 82 A HA -0.063 4.259 4.320 0.003 0.000 0.216 82 A C 2.111 179.794 177.584 0.164 0.000 1.181 82 A CA 1.576 53.714 52.037 0.169 0.000 0.620 82 A CB -1.207 17.906 19.000 0.188 0.000 0.819 82 A HN 1.016 nan 8.150 nan 0.000 0.442 83 E N -0.084 120.171 120.200 0.093 0.000 2.070 83 E HA -0.197 4.154 4.350 0.003 0.000 0.197 83 E C 2.123 178.757 176.600 0.058 0.000 1.004 83 E CA 1.342 57.786 56.400 0.074 0.000 0.805 83 E CB -0.262 29.465 29.700 0.045 0.000 0.744 83 E HN 0.550 nan 8.360 nan 0.000 0.451 84 A N 0.628 123.462 122.820 0.024 0.000 1.898 84 A HA -0.128 4.194 4.320 0.003 0.000 0.216 84 A C 2.124 179.698 177.584 -0.017 0.000 1.181 84 A CA 1.133 53.170 52.037 -0.000 0.000 0.620 84 A CB -0.596 18.392 19.000 -0.021 0.000 0.819 84 A HN 0.370 nan 8.150 nan 0.000 0.442 85 L N -0.256 120.926 121.223 -0.067 0.000 2.046 85 L HA -0.113 4.229 4.340 0.003 0.000 0.208 85 L C 2.529 179.324 176.870 -0.125 0.000 1.077 85 L CA 2.607 57.331 54.840 -0.194 0.000 0.747 85 L CB -0.814 40.962 42.059 -0.472 0.000 0.896 85 L HN 0.384 nan 8.230 nan 0.000 0.432 86 T N -0.051 114.554 114.554 0.085 0.000 2.635 86 T HA -0.281 4.071 4.350 0.003 0.000 0.267 86 T C 1.908 176.705 174.700 0.161 0.000 1.040 86 T CA 1.673 63.930 62.100 0.261 0.000 1.156 86 T CB -0.693 68.345 68.868 0.284 0.000 0.863 86 T HN 0.555 nan 8.240 nan 0.000 0.430 87 A N 1.133 124.019 122.820 0.111 0.000 1.892 87 A HA -0.065 4.257 4.320 0.003 0.000 0.218 87 A C 2.352 180.021 177.584 0.140 0.000 1.188 87 A CA 1.500 53.599 52.037 0.104 0.000 0.631 87 A CB -0.937 18.098 19.000 0.058 0.000 0.822 87 A HN 0.503 nan 8.150 nan 0.000 0.447 88 L N -1.179 120.111 121.223 0.112 0.000 2.093 88 L HA -0.172 4.170 4.340 0.003 0.000 0.208 88 L C 2.830 179.851 176.870 0.251 0.000 1.085 88 L CA 0.856 55.796 54.840 0.168 0.000 0.755 88 L CB -0.451 41.665 42.059 0.095 0.000 0.904 88 L HN 0.359 nan 8.230 nan 0.000 0.435 89 M N -0.604 119.105 119.600 0.182 0.000 2.099 89 M HA -0.174 4.308 4.480 0.003 0.000 0.262 89 M C 1.867 178.348 176.300 0.302 0.000 1.067 89 M CA 1.583 57.028 55.300 0.242 0.000 1.124 89 M CB -1.083 31.630 32.600 0.188 0.000 1.353 89 M HN 0.158 nan 8.290 nan 0.000 0.410 90 D N 0.180 120.721 120.400 0.235 0.000 2.123 90 D HA -0.181 4.461 4.640 0.003 0.000 0.196 90 D C 1.757 178.190 176.300 0.222 0.000 0.992 90 D CA 1.100 55.223 54.000 0.205 0.000 0.833 90 D CB -0.500 40.397 40.800 0.162 0.000 0.954 90 D HN 0.332 nan 8.370 nan 0.000 0.455 91 F N 1.505 121.516 119.950 0.101 0.000 2.102 91 F HA -0.163 4.365 4.527 0.002 0.000 0.298 91 F C 2.155 177.993 175.800 0.064 0.000 1.105 91 F CA 1.777 59.820 58.000 0.071 0.000 1.239 91 F CB -0.426 38.603 39.000 0.047 0.000 0.991 91 F HN -0.049 nan 8.300 nan 0.000 0.474 92 A N -0.809 121.912 122.820 -0.165 0.000 1.940 92 A HA -0.221 4.100 4.320 0.003 0.000 0.219 92 A C 1.893 179.257 177.584 -0.366 0.000 1.176 92 A CA 1.853 53.677 52.037 -0.355 0.000 0.631 92 A CB -1.458 17.479 19.000 -0.105 0.000 0.814 92 A HN 0.607 nan 8.150 nan 0.000 0.446 93 Y N -0.536 119.688 120.300 -0.125 0.000 2.500 93 Y HA 0.054 4.606 4.550 0.003 0.000 0.270 93 Y C 2.461 178.308 175.900 -0.089 0.000 1.134 93 Y CA 1.285 59.336 58.100 -0.082 0.000 1.293 93 Y CB 0.434 38.888 38.460 -0.010 0.000 1.063 93 Y HN 0.473 nan 8.280 nan 0.000 0.534 94 T N -5.181 109.386 114.554 0.022 0.000 3.016 94 T HA 0.518 4.870 4.350 0.003 0.000 0.271 94 T C 1.343 176.019 174.700 -0.040 0.000 0.968 94 T CA 0.329 62.438 62.100 0.014 0.000 0.891 94 T CB 0.240 69.145 68.868 0.061 0.000 1.149 94 T HN 0.183 nan 8.240 nan 0.000 0.524 95 A N 0.174 122.901 122.820 -0.155 0.000 3.021 95 A HA -0.121 4.201 4.320 0.003 0.000 0.257 95 A C 0.521 178.172 177.584 0.111 0.000 1.277 95 A CA 1.238 53.198 52.037 -0.128 0.000 1.012 95 A CB -2.608 16.348 19.000 -0.073 0.000 1.147 95 A HN 0.668 nan 8.150 nan 0.000 0.861 96 T N 0.042 114.702 114.554 0.177 0.000 2.812 96 T HA 0.556 4.908 4.350 0.003 0.000 0.282 96 T C -0.546 174.325 174.700 0.284 0.000 0.990 96 T CA -0.231 61.995 62.100 0.209 0.000 0.960 96 T CB 1.376 70.316 68.868 0.118 0.000 0.948 96 T HN 0.920 nan 8.240 nan 0.000 0.438 97 L N 4.384 125.747 121.223 0.233 0.000 2.261 97 L HA 0.474 4.816 4.340 0.003 0.000 0.289 97 L C 0.015 176.924 176.870 0.065 0.000 1.059 97 L CA 0.228 55.135 54.840 0.111 0.000 0.816 97 L CB 0.580 42.594 42.059 -0.074 0.000 1.191 97 L HN 0.571 nan 8.230 nan 0.000 0.431 98 T N 4.804 119.400 114.554 0.070 0.000 2.767 98 T HA 0.611 4.963 4.350 0.003 0.000 0.288 98 T C -0.712 174.006 174.700 0.030 0.000 0.963 98 T CA -0.253 61.876 62.100 0.050 0.000 1.019 98 T CB 1.197 70.099 68.868 0.057 0.000 0.923 98 T HN 0.481 nan 8.240 nan 0.000 0.468 99 V N 2.966 122.892 119.914 0.019 0.000 3.120 99 V HA 0.832 4.954 4.120 0.003 0.000 0.303 99 V C -1.100 174.999 176.094 0.009 0.000 1.238 99 V CA -0.600 61.704 62.300 0.008 0.000 1.008 99 V CB 2.611 34.428 31.823 -0.009 0.000 1.064 99 V HN 1.025 nan 8.190 nan 0.000 0.434 100 S N 1.670 117.374 115.700 0.006 0.000 2.634 100 S HA 0.407 4.879 4.470 0.003 0.000 0.296 100 S C 0.819 175.421 174.600 0.003 0.000 1.104 100 S CA 0.225 58.429 58.200 0.006 0.000 0.920 100 S CB 1.563 64.768 63.200 0.008 0.000 1.111 100 S HN 1.476 nan 8.310 nan 0.000 0.493 101 T N -0.284 114.272 114.554 0.003 0.000 3.007 101 T HA 0.022 4.374 4.350 0.003 0.000 0.270 101 T C 1.768 176.468 174.700 0.001 0.000 1.107 101 T CA 1.384 63.485 62.100 0.001 0.000 1.118 101 T CB -0.897 67.972 68.868 0.001 0.000 0.889 101 T HN 0.871 nan 8.240 nan 0.000 0.506 102 A N 2.681 125.503 122.820 0.003 0.000 1.898 102 A HA -0.052 4.270 4.320 0.003 0.000 0.216 102 A C 2.085 179.671 177.584 0.003 0.000 1.181 102 A CA 1.723 53.762 52.037 0.004 0.000 0.620 102 A CB -0.586 18.417 19.000 0.005 0.000 0.819 102 A HN 0.771 nan 8.150 nan 0.000 0.442 103 N N -0.626 118.076 118.700 0.003 0.000 2.203 103 N HA 0.051 4.793 4.740 0.003 0.000 0.207 103 N C 0.848 176.356 175.510 -0.003 0.000 1.130 103 N CA 0.685 53.736 53.050 0.003 0.000 0.861 103 N CB -0.146 38.345 38.487 0.007 0.000 1.005 103 N HN 0.169 nan 8.380 nan 0.000 0.507 104 V N 0.214 120.125 119.914 -0.005 0.000 2.515 104 V HA 0.056 4.178 4.120 0.003 0.000 0.250 104 V C 1.902 177.989 176.094 -0.012 0.000 1.058 104 V CA 2.097 64.390 62.300 -0.011 0.000 1.064 104 V CB -0.859 30.957 31.823 -0.011 0.000 0.675 104 V HN 0.414 nan 8.190 nan 0.000 0.461 105 G N -0.828 107.967 108.800 -0.008 0.000 2.403 105 G HA2 -0.271 3.691 3.960 0.003 0.000 0.216 105 G HA3 -0.271 3.691 3.960 0.003 0.000 0.216 105 G C 1.336 176.231 174.900 -0.008 0.000 1.154 105 G CA 0.922 46.018 45.100 -0.007 0.000 0.784 105 G HN 0.582 nan 8.290 nan 0.000 0.538 106 D N 0.627 121.023 120.400 -0.006 0.000 2.117 106 D HA -0.042 4.599 4.640 0.003 0.000 0.198 106 D C 2.495 178.787 176.300 -0.012 0.000 0.982 106 D CA 0.520 54.516 54.000 -0.006 0.000 0.828 106 D CB -0.218 40.581 40.800 -0.002 0.000 0.967 106 D HN 0.338 nan 8.370 nan 0.000 0.464 107 I N 0.053 120.613 120.570 -0.016 0.000 2.226 107 I HA -0.209 3.963 4.170 0.003 0.000 0.245 107 I C 2.321 178.416 176.117 -0.035 0.000 1.100 107 I CA 0.514 61.798 61.300 -0.027 0.000 1.374 107 I CB -0.196 37.785 38.000 -0.031 0.000 1.057 107 I HN 0.128 nan 8.210 nan 0.000 0.413 108 L N 0.202 121.407 121.223 -0.031 0.000 2.046 108 L HA -0.168 4.174 4.340 0.003 0.000 0.208 108 L C 2.569 179.427 176.870 -0.022 0.000 1.077 108 L CA 1.847 56.670 54.840 -0.029 0.000 0.747 108 L CB -0.611 41.436 42.059 -0.019 0.000 0.896 108 L HN 0.083 nan 8.230 nan 0.000 0.432 109 S N 0.227 115.918 115.700 -0.015 0.000 2.353 109 S HA -0.224 4.248 4.470 0.003 0.000 0.222 109 S C 2.113 176.709 174.600 -0.007 0.000 1.035 109 S CA 1.375 59.569 58.200 -0.009 0.000 1.025 109 S CB -0.873 62.325 63.200 -0.003 0.000 0.902 109 S HN 0.699 nan 8.310 nan 0.000 0.440 110 A N 1.632 124.446 122.820 -0.010 0.000 1.877 110 A HA 0.099 4.421 4.320 0.003 0.000 0.216 110 A C 2.384 179.956 177.584 -0.020 0.000 1.186 110 A CA 1.781 53.811 52.037 -0.012 0.000 0.620 110 A CB -1.180 17.799 19.000 -0.035 0.000 0.822 110 A HN 0.541 nan 8.150 nan 0.000 0.443 111 A N -0.625 122.177 122.820 -0.030 0.000 1.972 111 A HA -0.149 4.173 4.320 0.003 0.000 0.219 111 A C 2.238 179.801 177.584 -0.036 0.000 1.169 111 A CA 1.569 53.583 52.037 -0.038 0.000 0.635 111 A CB -0.406 18.551 19.000 -0.071 0.000 0.810 111 A HN 0.550 nan 8.150 nan 0.000 0.446 112 R N -0.947 119.535 120.500 -0.030 0.000 2.093 112 R HA 0.112 4.454 4.340 0.003 0.000 0.224 112 R C 1.879 178.152 176.300 -0.045 0.000 1.101 112 R CA 1.059 57.142 56.100 -0.028 0.000 0.979 112 R CB -0.282 30.006 30.300 -0.019 0.000 0.877 112 R HN 0.511 nan 8.270 nan 0.000 0.441 113 L N 0.160 121.351 121.223 -0.052 0.000 2.131 113 L HA -0.074 4.268 4.340 0.003 0.000 0.206 113 L C 1.923 178.701 176.870 -0.153 0.000 1.087 113 L CA 0.896 55.667 54.840 -0.115 0.000 0.767 113 L CB -0.113 41.911 42.059 -0.058 0.000 0.917 113 L HN 0.151 nan 8.230 nan 0.000 0.441 114 L N -0.648 120.525 121.223 -0.083 0.000 2.492 114 L HA 0.017 4.359 4.340 0.003 0.000 0.223 114 L C 0.188 177.058 176.870 -0.001 0.000 1.132 114 L CA 0.156 54.933 54.840 -0.105 0.000 0.850 114 L CB -0.247 41.764 42.059 -0.079 0.000 0.966 114 L HN 0.252 nan 8.230 nan 0.000 0.454 115 E N 0.570 120.765 120.200 -0.009 0.000 2.257 115 E HA -0.206 4.146 4.350 0.003 0.000 0.217 115 E C -0.342 176.268 176.600 0.016 0.000 1.248 115 E CA 0.136 56.538 56.400 0.004 0.000 0.691 115 E CB -1.675 28.038 29.700 0.021 0.000 1.185 115 E HN 0.439 nan 8.360 nan 0.000 0.377 116 I N 0.398 120.969 120.570 0.001 0.000 2.377 116 I HA 0.141 4.312 4.170 0.003 0.000 0.282 116 I C -1.498 174.563 176.117 -0.093 0.000 1.091 116 I CA -2.238 59.069 61.300 0.012 0.000 1.207 116 I CB 0.575 38.614 38.000 0.065 0.000 1.429 116 I HN -0.033 nan 8.210 nan 0.000 0.491 117 P HA -0.198 nan 4.420 nan 0.000 0.216 117 P C 1.634 178.638 177.300 -0.493 0.000 1.150 117 P CA 1.123 63.963 63.100 -0.432 0.000 0.837 117 P CB 0.339 31.834 31.700 -0.341 0.000 0.786 118 A N -0.496 122.206 122.820 -0.196 0.000 1.883 118 A HA -0.189 4.132 4.320 0.003 0.000 0.217 118 A C 2.349 179.810 177.584 -0.205 0.000 1.186 118 A CA 2.238 54.208 52.037 -0.111 0.000 0.624 118 A CB -1.722 17.340 19.000 0.103 0.000 0.822 118 A HN 0.051 nan 8.150 nan 0.000 0.444 119 V N 0.766 120.491 119.914 -0.315 0.000 2.270 119 V HA -0.227 3.895 4.120 0.003 0.000 0.245 119 V C 3.022 179.005 176.094 -0.186 0.000 1.043 119 V CA 2.379 64.471 62.300 -0.348 0.000 1.014 119 V CB -1.107 30.463 31.823 -0.421 0.000 0.645 119 V HN 0.824 nan 8.190 nan 0.000 0.447 120 S N -0.119 115.484 115.700 -0.162 0.000 2.383 120 S HA -0.305 4.167 4.470 0.003 0.000 0.229 120 S C 1.820 176.448 174.600 0.048 0.000 1.030 120 S CA 2.088 60.247 58.200 -0.068 0.000 1.002 120 S CB -0.936 62.232 63.200 -0.052 0.000 0.829 120 S HN 0.784 nan 8.310 nan 0.000 0.467 121 H N -0.244 118.801 119.070 -0.042 0.000 2.357 121 H HA 0.048 4.606 4.556 0.003 0.000 0.301 121 H C 2.462 177.768 175.328 -0.036 0.000 1.082 121 H CA 1.055 57.085 56.048 -0.030 0.000 1.342 121 H CB -0.209 29.543 29.762 -0.016 0.000 1.389 121 H HN 0.315 nan 8.280 nan 0.000 0.511 122 V N 0.328 120.278 119.914 0.060 0.000 2.358 122 V HA -0.242 3.879 4.120 0.003 0.000 0.246 122 V C 2.310 178.402 176.094 -0.004 0.000 1.047 122 V CA 1.637 63.944 62.300 0.013 0.000 1.035 122 V CB -0.480 31.326 31.823 -0.029 0.000 0.658 122 V HN 0.621 nan 8.190 nan 0.000 0.452 123 C N 0.188 119.475 119.300 -0.022 0.000 2.429 123 C HA -0.046 4.415 4.460 0.003 0.000 0.277 123 C C 3.039 178.026 174.990 -0.004 0.000 1.262 123 C CA 0.989 59.993 59.018 -0.022 0.000 1.733 123 C CB -1.433 26.284 27.740 -0.039 0.000 2.010 123 C HN 0.700 nan 8.230 nan 0.000 0.483 124 A N 0.803 123.630 122.820 0.012 0.000 1.898 124 A HA -0.184 4.138 4.320 0.003 0.000 0.216 124 A C 1.796 179.383 177.584 0.005 0.000 1.181 124 A CA 2.005 54.050 52.037 0.012 0.000 0.620 124 A CB -0.617 18.399 19.000 0.026 0.000 0.819 124 A HN 0.571 nan 8.150 nan 0.000 0.442 125 D N 0.318 120.723 120.400 0.009 0.000 2.182 125 D HA -0.140 4.502 4.640 0.003 0.000 0.201 125 D C 1.893 178.193 176.300 -0.000 0.000 0.986 125 D CA 1.034 55.035 54.000 0.001 0.000 0.847 125 D CB -0.339 40.465 40.800 0.005 0.000 0.942 125 D HN 0.477 nan 8.370 nan 0.000 0.467 126 L N 0.056 121.279 121.223 -0.000 0.000 2.131 126 L HA -0.109 4.233 4.340 0.003 0.000 0.210 126 L C 2.259 179.127 176.870 -0.003 0.000 1.092 126 L CA 0.756 55.594 54.840 -0.002 0.000 0.759 126 L CB -0.209 41.847 42.059 -0.005 0.000 0.903 126 L HN 0.043 nan 8.230 nan 0.000 0.435 127 L N -1.695 119.526 121.223 -0.003 0.000 2.590 127 L HA 0.130 4.472 4.340 0.003 0.000 0.227 127 L C 0.329 177.196 176.870 -0.004 0.000 1.099 127 L CA -0.337 54.501 54.840 -0.004 0.000 0.872 127 L CB -0.087 41.970 42.059 -0.004 0.000 1.088 127 L HN 0.048 nan 8.230 nan 0.000 0.479 128 D N 1.456 121.853 120.400 -0.005 0.000 2.493 128 D HA 0.405 5.047 4.640 0.003 0.000 0.240 128 D C 0.738 177.034 176.300 -0.006 0.000 1.142 128 D CA 1.216 55.211 54.000 -0.007 0.000 0.872 128 D CB 0.494 41.287 40.800 -0.011 0.000 1.173 128 D HN 0.267 nan 8.370 nan 0.000 0.467 129 R N 0.000 120.496 120.500 -0.006 0.000 2.786 129 R HA 0.000 4.342 4.340 0.003 0.000 0.208 129 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 129 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535