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 1f2i_1_K DATA FIRST_RESID 5096 DATA SEQUENCE NYVVPKMRPY ACPVESCDRR FSRSDELTRH IRIHTGQKPF QCRICMRNFS DATA SEQUENCE RSDHLTTHIR THT 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 5096 N HA 0.000 nan 4.740 nan 0.000 0.220 5096 N C 0.000 175.586 175.510 0.127 0.000 1.280 5096 N CA 0.000 53.099 53.050 0.082 0.000 0.885 5096 N CB 0.000 38.518 38.487 0.051 0.000 1.341 5097 Y N 3.170 123.472 120.300 0.003 0.000 2.454 5097 Y HA 0.386 4.936 4.550 -0.000 0.000 0.345 5097 Y C 0.278 176.181 175.900 0.004 0.000 0.970 5097 Y CA -0.665 57.437 58.100 0.003 0.000 1.204 5097 Y CB 0.542 39.004 38.460 0.003 0.000 1.122 5097 Y HN 0.239 nan 8.280 nan 0.000 0.514 5098 V N 5.530 125.330 119.914 -0.190 0.000 2.356 5098 V HA 0.267 4.387 4.120 -0.000 0.000 0.258 5098 V C 0.083 175.929 176.094 -0.414 0.000 1.065 5098 V CA -1.070 61.112 62.300 -0.196 0.000 0.935 5098 V CB -0.209 31.538 31.823 -0.126 0.000 1.061 5098 V HN 0.584 nan 8.190 nan 0.000 0.484 5099 V N 7.546 127.288 119.914 -0.287 0.000 2.584 5099 V HA 0.067 4.187 4.120 -0.000 0.000 0.303 5099 V C -1.184 174.798 176.094 -0.185 0.000 1.035 5099 V CA -0.355 61.798 62.300 -0.245 0.000 1.172 5099 V CB -0.251 31.595 31.823 0.038 0.000 0.896 5099 V HN 0.896 nan 8.190 nan 0.000 0.486 5100 P HA 0.191 nan 4.420 nan 0.000 0.270 5100 P C -0.243 177.023 177.300 -0.056 0.000 1.223 5100 P CA -0.308 62.724 63.100 -0.114 0.000 0.785 5100 P CB 0.471 32.113 31.700 -0.096 0.000 0.923 5101 K N 1.829 122.202 120.400 -0.045 0.000 2.185 5101 K HA 0.546 4.866 4.320 -0.000 0.000 0.271 5101 K C 0.025 176.611 176.600 -0.024 0.000 1.013 5101 K CA -0.037 56.235 56.287 -0.025 0.000 0.943 5101 K CB 0.704 33.189 32.500 -0.024 0.000 0.998 5101 K HN 0.495 nan 8.250 nan 0.000 0.468 5102 M N 0.935 120.527 119.600 -0.014 0.000 2.773 5102 M HA 0.323 4.802 4.480 -0.000 0.000 0.270 5102 M C -1.130 175.160 176.300 -0.017 0.000 1.238 5102 M CA -0.611 54.673 55.300 -0.026 0.000 0.832 5102 M CB 2.786 35.364 32.600 -0.037 0.000 1.672 5102 M HN 0.376 nan 8.290 nan 0.000 0.480 5103 R N 0.509 120.984 120.500 -0.042 0.000 2.687 5103 R HA 0.271 4.611 4.340 -0.000 0.000 0.264 5103 R C -2.426 173.820 176.300 -0.090 0.000 1.715 5103 R CA -1.335 54.751 56.100 -0.024 0.000 1.633 5103 R CB 0.614 30.885 30.300 -0.048 0.000 1.353 5103 R HN 0.234 nan 8.270 nan 0.000 0.653 5104 P HA -0.102 nan 4.420 nan 0.000 0.226 5104 P C -0.490 176.515 177.300 -0.491 0.000 1.153 5104 P CA 0.886 63.727 63.100 -0.432 0.000 0.777 5104 P CB 0.170 31.478 31.700 -0.654 0.000 0.794 5105 Y N 0.417 120.774 120.300 0.094 0.000 2.594 5105 Y HA 0.538 5.088 4.550 -0.000 0.000 0.342 5105 Y C 0.772 176.774 175.900 0.171 0.000 1.010 5105 Y CA -1.559 56.620 58.100 0.132 0.000 1.270 5105 Y CB -0.082 38.474 38.460 0.161 0.000 1.125 5105 Y HN -0.125 nan 8.280 nan 0.000 0.513 5106 A N 2.030 124.973 122.820 0.205 0.000 2.309 5106 A HA 0.423 4.742 4.320 -0.000 0.000 0.298 5106 A C -0.194 177.507 177.584 0.195 0.000 1.165 5106 A CA -0.737 51.391 52.037 0.152 0.000 0.821 5106 A CB 0.307 19.348 19.000 0.068 0.000 1.102 5106 A HN 0.912 nan 8.150 nan 0.000 0.500 5107 C N 5.418 124.845 119.300 0.211 0.000 2.629 5107 C HA 0.389 4.849 4.460 -0.000 0.000 0.410 5107 C C -0.260 174.790 174.990 0.100 0.000 1.339 5107 C CA -1.064 58.090 59.018 0.227 0.000 1.810 5107 C CB -0.015 27.939 27.740 0.357 0.000 2.549 5107 C HN 0.760 nan 8.230 nan 0.000 0.589 5108 P HA -0.058 nan 4.420 nan 0.000 0.222 5108 P C 0.549 177.828 177.300 -0.035 0.000 1.147 5108 P CA 0.835 63.940 63.100 0.007 0.000 0.790 5108 P CB -0.200 31.500 31.700 -0.000 0.000 0.780 5109 V N 1.636 121.487 119.914 -0.106 0.000 2.763 5109 V HA -0.070 4.050 4.120 -0.000 0.000 0.306 5109 V C 1.895 177.971 176.094 -0.030 0.000 1.059 5109 V CA 0.583 62.805 62.300 -0.131 0.000 1.138 5109 V CB 0.055 31.675 31.823 -0.339 0.000 0.940 5109 V HN 0.066 nan 8.190 nan 0.000 0.489 5110 E N 2.240 122.434 120.200 -0.010 0.000 2.072 5110 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 5110 E C 2.037 178.655 176.600 0.029 0.000 0.985 5110 E CA 1.374 57.781 56.400 0.012 0.000 0.801 5110 E CB -0.113 29.593 29.700 0.010 0.000 0.750 5110 E HN 0.899 nan 8.360 nan 0.000 0.452 5111 S N -0.365 115.361 115.700 0.044 0.000 2.522 5111 S HA -0.015 4.455 4.470 -0.000 0.000 0.227 5111 S C 0.876 175.529 174.600 0.089 0.000 0.986 5111 S CA -0.263 57.974 58.200 0.061 0.000 0.929 5111 S CB -0.164 63.078 63.200 0.069 0.000 0.769 5111 S HN 0.250 nan 8.310 nan 0.000 0.529 5112 C N 2.699 122.066 119.300 0.112 0.000 2.273 5112 C HA 0.560 5.020 4.460 -0.000 0.000 0.328 5112 C C -0.054 175.000 174.990 0.105 0.000 1.275 5112 C CA -0.723 58.394 59.018 0.165 0.000 1.704 5112 C CB -0.056 27.879 27.740 0.325 0.000 2.326 5112 C HN 0.358 nan 8.230 nan 0.000 0.517 5113 D N 2.834 123.273 120.400 0.065 0.000 2.388 5113 D HA 0.141 4.781 4.640 -0.000 0.000 0.221 5113 D C 0.615 176.895 176.300 -0.034 0.000 1.133 5113 D CA 0.113 54.123 54.000 0.017 0.000 0.831 5113 D CB -0.014 40.786 40.800 0.000 0.000 0.962 5113 D HN 0.536 nan 8.370 nan 0.000 0.502 5114 R N 1.020 121.496 120.500 -0.039 0.000 2.537 5114 R HA 0.259 4.599 4.340 -0.000 0.000 0.280 5114 R C -0.038 176.096 176.300 -0.277 0.000 1.058 5114 R CA 0.380 56.335 56.100 -0.241 0.000 1.057 5114 R CB 0.438 30.538 30.300 -0.333 0.000 0.973 5114 R HN -0.080 nan 8.270 nan 0.000 0.438 5115 R N 3.245 123.454 120.500 -0.485 0.000 2.686 5115 R HA 0.414 4.754 4.340 -0.000 0.000 0.283 5115 R C -1.150 174.823 176.300 -0.546 0.000 0.978 5115 R CA -0.667 55.255 56.100 -0.298 0.000 0.897 5115 R CB 1.537 31.751 30.300 -0.143 0.000 1.192 5115 R HN 0.372 nan 8.270 nan 0.000 0.457 5116 F N -0.931 119.059 119.950 0.068 0.000 2.618 5116 F HA 0.356 4.883 4.527 0.000 0.000 0.332 5116 F C 1.258 177.160 175.800 0.170 0.000 1.061 5116 F CA -0.682 57.376 58.000 0.095 0.000 0.974 5116 F CB 2.063 41.121 39.000 0.096 0.000 1.310 5116 F HN 0.399 nan 8.300 nan 0.000 0.491 5117 S N -0.583 115.327 115.700 0.351 0.000 2.439 5117 S HA 0.177 4.647 4.470 -0.000 0.000 0.224 5117 S C 0.574 175.413 174.600 0.400 0.000 1.029 5117 S CA 0.370 58.733 58.200 0.271 0.000 0.946 5117 S CB 0.043 63.339 63.200 0.158 0.000 0.797 5117 S HN 0.372 nan 8.310 nan 0.000 0.504 5118 R N 0.786 121.475 120.500 0.315 0.000 2.494 5118 R HA 0.320 4.660 4.340 -0.000 0.000 0.305 5118 R C 1.079 177.250 176.300 -0.215 0.000 0.959 5118 R CA -0.071 56.095 56.100 0.109 0.000 0.864 5118 R CB 1.409 31.731 30.300 0.036 0.000 1.159 5118 R HN 0.184 nan 8.270 nan 0.000 0.446 5119 S N 2.315 117.520 115.700 -0.825 0.000 2.387 5119 S HA -0.211 4.259 4.470 -0.000 0.000 0.230 5119 S C 1.375 175.713 174.600 -0.438 0.000 1.035 5119 S CA 2.191 59.778 58.200 -1.022 0.000 1.014 5119 S CB -0.107 62.479 63.200 -1.025 0.000 0.836 5119 S HN 0.785 nan 8.310 nan 0.000 0.466 5120 D N 0.501 120.727 120.400 -0.290 0.000 2.178 5120 D HA -0.160 4.480 4.640 -0.000 0.000 0.202 5120 D C 1.715 177.883 176.300 -0.219 0.000 0.974 5120 D CA 1.178 55.060 54.000 -0.196 0.000 0.841 5120 D CB -0.705 40.017 40.800 -0.130 0.000 0.953 5120 D HN 0.642 nan 8.370 nan 0.000 0.478 5121 E N -0.018 120.027 120.200 -0.258 0.000 2.110 5121 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 5121 E C 2.136 178.277 176.600 -0.766 0.000 0.988 5121 E CA 0.459 56.634 56.400 -0.375 0.000 0.804 5121 E CB -0.074 29.483 29.700 -0.237 0.000 0.745 5121 E HN 0.169 nan 8.360 nan 0.000 0.458 5122 L N 0.660 121.434 121.223 -0.748 0.000 2.109 5122 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 5122 L C 2.065 178.796 176.870 -0.232 0.000 1.086 5122 L CA 1.756 56.199 54.840 -0.663 0.000 0.760 5122 L CB -0.490 41.481 42.059 -0.147 0.000 0.910 5122 L HN -0.011 nan 8.230 nan 0.000 0.437 5123 T N -0.526 113.914 114.554 -0.190 0.000 2.867 5123 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 5123 T C 2.016 176.677 174.700 -0.065 0.000 1.057 5123 T CA 1.486 63.530 62.100 -0.093 0.000 1.136 5123 T CB -0.209 68.604 68.868 -0.091 0.000 0.874 5123 T HN 0.335 nan 8.240 nan 0.000 0.466 5124 R N -0.165 120.273 120.500 -0.103 0.000 2.073 5124 R HA -0.111 4.229 4.340 -0.000 0.000 0.229 5124 R C 2.453 178.743 176.300 -0.015 0.000 1.120 5124 R CA 1.491 57.557 56.100 -0.056 0.000 0.967 5124 R CB -0.271 29.977 30.300 -0.086 0.000 0.862 5124 R HN 0.525 nan 8.270 nan 0.000 0.436 5125 H N 0.469 119.446 119.070 -0.154 0.000 2.353 5125 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 5125 H C 1.795 177.187 175.328 0.107 0.000 1.090 5125 H CA 2.084 58.110 56.048 -0.036 0.000 1.327 5125 H CB -0.222 29.489 29.762 -0.085 0.000 1.383 5125 H HN 0.200 nan 8.280 nan 0.000 0.508 5126 I N 0.295 120.854 120.570 -0.017 0.000 2.567 5126 I HA -0.224 3.946 4.170 -0.000 0.000 0.257 5126 I C 2.264 178.397 176.117 0.027 0.000 1.184 5126 I CA 1.006 62.325 61.300 0.031 0.000 1.451 5126 I CB -0.299 37.723 38.000 0.037 0.000 1.089 5126 I HN 0.319 nan 8.210 nan 0.000 0.441 5127 R N 0.368 120.863 120.500 -0.008 0.000 2.237 5127 R HA -0.058 4.282 4.340 -0.000 0.000 0.219 5127 R C 2.184 178.471 176.300 -0.022 0.000 1.080 5127 R CA 0.925 57.028 56.100 0.005 0.000 0.995 5127 R CB -0.129 30.188 30.300 0.028 0.000 0.875 5127 R HN 0.395 nan 8.270 nan 0.000 0.462 5128 I N -0.037 120.474 120.570 -0.099 0.000 2.133 5128 I HA -0.304 3.866 4.170 -0.000 0.000 0.238 5128 I C 2.214 178.234 176.117 -0.162 0.000 1.074 5128 I CA 1.320 62.520 61.300 -0.167 0.000 1.342 5128 I CB -0.360 37.454 38.000 -0.310 0.000 1.053 5128 I HN 0.253 nan 8.210 nan 0.000 0.404 5129 H N -0.006 118.987 119.070 -0.129 0.000 2.353 5129 H HA -0.177 4.379 4.556 -0.000 0.000 0.298 5129 H C 2.335 177.634 175.328 -0.049 0.000 1.103 5129 H CA 2.148 58.148 56.048 -0.080 0.000 1.293 5129 H CB -0.654 29.056 29.762 -0.087 0.000 1.372 5129 H HN 0.456 nan 8.280 nan 0.000 0.501 5130 T N -2.986 111.618 114.554 0.083 0.000 3.088 5130 T HA 0.201 4.551 4.350 -0.000 0.000 0.259 5130 T C 1.822 176.530 174.700 0.012 0.000 1.122 5130 T CA 0.817 62.940 62.100 0.038 0.000 1.095 5130 T CB 0.012 68.895 68.868 0.026 0.000 0.930 5130 T HN 0.555 nan 8.240 nan 0.000 0.508 5131 G N 1.140 109.940 108.800 0.000 0.000 2.155 5131 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 5131 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 5131 G C -0.063 174.833 174.900 -0.005 0.000 0.983 5131 G CA 0.286 45.379 45.100 -0.012 0.000 0.676 5131 G HN 0.701 nan 8.290 nan 0.000 0.528 5132 Q N -0.330 119.473 119.800 0.006 0.000 2.428 5132 Q HA 0.424 4.764 4.340 -0.000 0.000 0.276 5132 Q C 0.437 176.457 176.000 0.033 0.000 1.059 5132 Q CA 0.681 56.490 55.803 0.011 0.000 0.923 5132 Q CB 0.280 29.026 28.738 0.014 0.000 1.283 5132 Q HN 0.391 nan 8.270 nan 0.000 0.447 5133 K N 2.366 122.785 120.400 0.033 0.000 3.429 5133 K HA 0.157 4.477 4.320 -0.000 0.000 0.166 5133 K C -2.280 174.347 176.600 0.045 0.000 1.079 5133 K CA -0.885 55.452 56.287 0.083 0.000 0.750 5133 K CB 1.150 33.677 32.500 0.045 0.000 0.883 5133 K HN 0.312 nan 8.250 nan 0.000 0.549 5134 P HA -0.146 nan 4.420 nan 0.000 0.224 5134 P C -0.417 176.568 177.300 -0.525 0.000 1.142 5134 P CA 1.064 63.968 63.100 -0.327 0.000 0.778 5134 P CB 0.023 31.424 31.700 -0.498 0.000 0.764 5135 F N -0.250 119.733 119.950 0.056 0.000 2.402 5135 F HA 0.418 4.945 4.527 -0.000 0.000 0.355 5135 F C 0.779 176.644 175.800 0.108 0.000 1.123 5135 F CA -0.623 57.424 58.000 0.079 0.000 1.021 5135 F CB 1.222 40.276 39.000 0.089 0.000 1.160 5135 F HN -0.279 nan 8.300 nan 0.000 0.451 5136 Q N 2.583 122.512 119.800 0.215 0.000 2.342 5136 Q HA 0.411 4.751 4.340 -0.000 0.000 0.267 5136 Q C -1.046 175.071 176.000 0.196 0.000 1.038 5136 Q CA -0.833 55.075 55.803 0.176 0.000 0.832 5136 Q CB 2.500 31.291 28.738 0.089 0.000 1.323 5136 Q HN 0.865 nan 8.270 nan 0.000 0.448 5137 C N 4.006 123.440 119.300 0.223 0.000 2.585 5137 C HA 0.275 4.735 4.460 -0.000 0.000 0.406 5137 C C 1.447 176.525 174.990 0.146 0.000 1.312 5137 C CA -0.269 58.889 59.018 0.234 0.000 1.924 5137 C CB -0.279 27.689 27.740 0.380 0.000 2.578 5137 C HN 0.920 nan 8.230 nan 0.000 0.580 5138 R N 4.174 124.739 120.500 0.109 0.000 2.357 5138 R HA 0.036 4.376 4.340 -0.000 0.000 0.202 5138 R C 0.775 177.083 176.300 0.013 0.000 1.047 5138 R CA 0.934 57.066 56.100 0.055 0.000 1.034 5138 R CB -0.068 30.257 30.300 0.042 0.000 0.875 5138 R HN 0.776 nan 8.270 nan 0.000 0.473 5139 I N -1.290 119.286 120.570 0.010 0.000 4.398 5139 I HA -0.094 4.076 4.170 -0.000 0.000 0.240 5139 I C 2.048 178.139 176.117 -0.042 0.000 1.053 5139 I CA 0.128 61.369 61.300 -0.099 0.000 1.750 5139 I CB -0.540 37.233 38.000 -0.379 0.000 1.561 5139 I HN 0.103 nan 8.210 nan 0.000 0.454 5140 C N 1.241 120.564 119.300 0.038 0.000 2.573 5140 C HA 0.309 4.769 4.460 -0.000 0.000 0.273 5140 C C 1.591 176.654 174.990 0.122 0.000 1.346 5140 C CA -0.457 58.629 59.018 0.112 0.000 1.702 5140 C CB -1.377 26.512 27.740 0.248 0.000 1.751 5140 C HN 0.726 nan 8.230 nan 0.000 0.583 5141 M N -0.116 119.552 119.600 0.113 0.000 2.360 5141 M HA -0.197 4.283 4.480 -0.000 0.000 0.202 5141 M C 0.144 176.497 176.300 0.089 0.000 0.390 5141 M CA 0.740 56.094 55.300 0.089 0.000 0.470 5141 M CB -1.178 31.452 32.600 0.050 0.000 1.637 5141 M HN 0.771 nan 8.290 nan 0.000 0.885 5142 R N 0.475 121.058 120.500 0.137 0.000 2.598 5142 R HA 0.522 4.862 4.340 -0.000 0.000 0.279 5142 R C -0.425 175.909 176.300 0.057 0.000 0.984 5142 R CA -0.653 55.486 56.100 0.066 0.000 0.999 5142 R CB 0.909 31.258 30.300 0.083 0.000 1.114 5142 R HN 0.346 nan 8.270 nan 0.000 0.493 5143 N N 2.236 120.876 118.700 -0.100 0.000 2.417 5143 N HA 0.382 5.122 4.740 -0.000 0.000 0.300 5143 N C -1.361 173.967 175.510 -0.303 0.000 1.102 5143 N CA -0.096 52.910 53.050 -0.073 0.000 0.886 5143 N CB 1.550 39.995 38.487 -0.070 0.000 1.203 5143 N HN 0.298 nan 8.380 nan 0.000 0.496 5144 F N -0.274 119.708 119.950 0.055 0.000 2.591 5144 F HA 0.139 4.666 4.527 -0.000 0.000 0.309 5144 F C 1.578 177.463 175.800 0.143 0.000 1.098 5144 F CA -0.675 57.365 58.000 0.067 0.000 0.937 5144 F CB 1.707 40.735 39.000 0.046 0.000 1.250 5144 F HN 0.450 nan 8.300 nan 0.000 0.447 5145 S N 2.278 118.155 115.700 0.294 0.000 2.344 5145 S HA 0.000 4.470 4.470 -0.000 0.000 0.217 5145 S C 0.883 175.648 174.600 0.275 0.000 1.033 5145 S CA 0.568 58.913 58.200 0.242 0.000 1.017 5145 S CB -0.213 63.081 63.200 0.158 0.000 0.941 5145 S HN 0.599 nan 8.310 nan 0.000 0.430 5146 R N 1.027 121.620 120.500 0.155 0.000 2.543 5146 R HA 0.548 4.888 4.340 -0.000 0.000 0.268 5146 R C 1.502 177.594 176.300 -0.346 0.000 1.067 5146 R CA 0.212 56.251 56.100 -0.102 0.000 1.142 5146 R CB 0.568 30.730 30.300 -0.230 0.000 1.110 5146 R HN 0.228 nan 8.270 nan 0.000 0.549 5147 S N 1.408 116.694 115.700 -0.690 0.000 2.336 5147 S HA -0.178 4.292 4.470 -0.000 0.000 0.214 5147 S C 1.395 175.754 174.600 -0.403 0.000 1.032 5147 S CA 1.574 59.280 58.200 -0.824 0.000 1.001 5147 S CB -0.348 62.388 63.200 -0.774 0.000 0.953 5147 S HN 0.887 nan 8.310 nan 0.000 0.430 5148 D N 1.552 121.750 120.400 -0.337 0.000 2.200 5148 D HA -0.267 4.373 4.640 -0.000 0.000 0.192 5148 D C 1.489 177.693 176.300 -0.160 0.000 1.008 5148 D CA 1.744 55.602 54.000 -0.236 0.000 0.872 5148 D CB -0.866 39.785 40.800 -0.247 0.000 0.923 5148 D HN 0.409 nan 8.370 nan 0.000 0.447 5149 H N -0.118 118.829 119.070 -0.205 0.000 2.321 5149 H HA 0.016 4.572 4.556 -0.000 0.000 0.300 5149 H C 2.197 177.249 175.328 -0.459 0.000 1.087 5149 H CA 0.983 56.858 56.048 -0.290 0.000 1.319 5149 H CB -0.619 29.000 29.762 -0.238 0.000 1.379 5149 H HN 0.202 nan 8.280 nan 0.000 0.501 5150 L N 0.457 121.529 121.223 -0.251 0.000 2.109 5150 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 5150 L C 1.995 178.837 176.870 -0.047 0.000 1.086 5150 L CA 1.591 56.305 54.840 -0.211 0.000 0.760 5150 L CB -0.689 41.377 42.059 0.013 0.000 0.910 5150 L HN 0.120 nan 8.230 nan 0.000 0.437 5151 T N -1.344 113.166 114.554 -0.074 0.000 3.007 5151 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 5151 T C 1.615 176.291 174.700 -0.040 0.000 1.107 5151 T CA 1.492 63.567 62.100 -0.042 0.000 1.118 5151 T CB -0.316 68.511 68.868 -0.068 0.000 0.889 5151 T HN 0.422 nan 8.240 nan 0.000 0.506 5152 T N 0.770 115.290 114.554 -0.056 0.000 2.781 5152 T HA -0.040 4.310 4.350 -0.000 0.000 0.252 5152 T C 1.777 176.449 174.700 -0.047 0.000 1.039 5152 T CA 1.352 63.422 62.100 -0.049 0.000 1.147 5152 T CB -0.393 68.448 68.868 -0.046 0.000 0.865 5152 T HN 0.697 nan 8.240 nan 0.000 0.423 5153 H N 1.366 120.314 119.070 -0.204 0.000 2.321 5153 H HA 0.056 4.612 4.556 -0.000 0.000 0.300 5153 H C 2.038 177.280 175.328 -0.142 0.000 1.087 5153 H CA 1.474 57.397 56.048 -0.209 0.000 1.319 5153 H CB -0.707 28.864 29.762 -0.318 0.000 1.379 5153 H HN 0.265 nan 8.280 nan 0.000 0.501 5154 I N 1.254 121.747 120.570 -0.129 0.000 2.367 5154 I HA -0.358 3.812 4.170 -0.000 0.000 0.256 5154 I C 2.442 178.509 176.117 -0.083 0.000 1.132 5154 I CA 1.932 63.183 61.300 -0.082 0.000 1.397 5154 I CB -0.333 37.705 38.000 0.064 0.000 1.074 5154 I HN 0.538 nan 8.210 nan 0.000 0.435 5155 R N -0.383 120.048 120.500 -0.115 0.000 2.200 5155 R HA 0.015 4.355 4.340 -0.000 0.000 0.208 5155 R C 1.773 177.994 176.300 -0.133 0.000 1.033 5155 R CA 1.056 57.108 56.100 -0.081 0.000 1.000 5155 R CB -1.077 29.189 30.300 -0.056 0.000 0.906 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