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 1k8r_1_B DATA FIRST_RESID 71 DATA SEQUENCE CILRFIACNG QTRAVQSRGD YQKTLAIALK KFSLEDASKF IVCVSQSSRI DATA SEQUENCE KLITEEXXXX XXXXXXXXXR DRLIIVPKEK PCPSFEDLRR SWEIE 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 71 C HA 0.000 nan 4.460 nan 0.000 0.325 71 C C 0.000 175.013 174.990 0.038 0.000 1.270 71 C CA 0.000 59.038 59.018 0.033 0.000 1.963 71 C CB 0.000 27.754 27.740 0.023 0.000 2.134 72 I N 3.395 123.986 120.570 0.034 0.000 2.493 72 I HA 0.534 4.704 4.170 -0.000 0.000 0.279 72 I C -1.222 174.919 176.117 0.040 0.000 1.045 72 I CA -0.568 60.756 61.300 0.040 0.000 1.106 72 I CB 0.693 38.708 38.000 0.024 0.000 1.216 72 I HN 0.201 nan 8.210 nan 0.000 0.459 73 L N 6.518 127.791 121.223 0.083 0.000 2.360 73 L HA 0.593 4.932 4.340 -0.000 0.000 0.271 73 L C 0.031 176.937 176.870 0.061 0.000 1.057 73 L CA -0.808 54.052 54.840 0.033 0.000 0.803 73 L CB 1.441 43.533 42.059 0.056 0.000 1.207 73 L HN 0.557 nan 8.230 nan 0.000 0.445 74 R N 1.513 121.953 120.500 -0.100 0.000 2.360 74 R HA 0.500 4.839 4.340 -0.000 0.000 0.318 74 R C -1.679 174.533 176.300 -0.146 0.000 0.950 74 R CA -0.458 55.631 56.100 -0.018 0.000 0.837 74 R CB 0.838 31.120 30.300 -0.031 0.000 1.165 74 R HN 0.341 nan 8.270 nan 0.000 0.458 75 F N 4.948 124.946 119.950 0.080 0.000 2.421 75 F HA 0.481 5.008 4.527 -0.000 0.000 0.337 75 F C 0.383 176.307 175.800 0.207 0.000 1.105 75 F CA -0.716 57.364 58.000 0.134 0.000 1.049 75 F CB 1.434 40.549 39.000 0.192 0.000 1.139 75 F HN 0.256 nan 8.300 nan 0.000 0.479 76 I N 2.762 123.444 120.570 0.186 0.000 2.412 76 I HA 0.816 4.986 4.170 -0.000 0.000 0.296 76 I C -0.071 175.956 176.117 -0.150 0.000 0.987 76 I CA -0.499 60.843 61.300 0.071 0.000 1.180 76 I CB 1.498 39.475 38.000 -0.038 0.000 1.340 76 I HN 0.752 nan 8.210 nan 0.000 0.455 77 A N 2.943 125.558 122.820 -0.343 0.000 2.438 77 A HA 0.440 4.759 4.320 -0.000 0.000 0.301 77 A C -0.285 177.023 177.584 -0.461 0.000 1.101 77 A CA -0.544 51.105 52.037 -0.646 0.000 0.621 77 A CB 0.422 18.588 19.000 -1.391 0.000 1.350 77 A HN 0.789 nan 8.150 nan 0.000 0.496 78 C N 1.594 120.665 119.300 -0.382 0.000 3.592 78 C HA -0.152 4.308 4.460 -0.000 0.000 0.281 78 C C 1.153 176.065 174.990 -0.130 0.000 1.400 78 C CA 0.953 59.865 59.018 -0.176 0.000 2.104 78 C CB -3.161 24.543 27.740 -0.061 0.000 1.369 78 C HN 1.341 nan 8.230 nan 0.000 0.597 79 N N -0.888 117.701 118.700 -0.186 0.000 1.382 79 N HA -0.215 4.524 4.740 -0.000 0.000 0.172 79 N C 1.255 176.649 175.510 -0.192 0.000 0.860 79 N CA 1.852 54.763 53.050 -0.231 0.000 1.083 79 N CB -1.688 36.672 38.487 -0.212 0.000 1.396 79 N HN 0.705 nan 8.380 nan 0.000 0.475 80 G N 1.932 110.635 108.800 -0.161 0.000 2.459 80 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 80 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 80 G C 0.137 174.996 174.900 -0.068 0.000 1.183 80 G CA 1.448 46.462 45.100 -0.143 0.000 0.776 80 G HN 0.616 nan 8.290 nan 0.000 0.552 81 Q N 1.063 120.875 119.800 0.020 0.000 2.943 81 Q HA -0.028 4.312 4.340 -0.000 0.000 0.398 81 Q C 0.307 176.474 176.000 0.277 0.000 1.173 81 Q CA 1.391 57.290 55.803 0.159 0.000 1.154 81 Q CB -0.552 28.382 28.738 0.327 0.000 1.158 81 Q HN 0.546 nan 8.270 nan 0.000 0.479 82 T N 0.139 114.810 114.554 0.195 0.000 2.896 82 T HA 0.808 5.157 4.350 -0.000 0.000 0.297 82 T C -0.571 174.102 174.700 -0.046 0.000 1.108 82 T CA -1.194 61.031 62.100 0.209 0.000 1.004 82 T CB 2.349 71.262 68.868 0.075 0.000 1.159 82 T HN 0.473 nan 8.240 nan 0.000 0.499 83 R N 0.476 120.938 120.500 -0.064 0.000 2.651 83 R HA 0.807 5.147 4.340 -0.000 0.000 0.278 83 R C -1.094 175.209 176.300 0.005 0.000 1.010 83 R CA -0.743 55.224 56.100 -0.221 0.000 0.896 83 R CB 2.238 32.172 30.300 -0.610 0.000 1.211 83 R HN 1.014 nan 8.270 nan 0.000 0.456 84 A N 1.631 124.442 122.820 -0.014 0.000 2.340 84 A HA 0.820 5.140 4.320 -0.000 0.000 0.331 84 A C -0.283 177.324 177.584 0.039 0.000 1.140 84 A CA -0.625 51.443 52.037 0.051 0.000 0.801 84 A CB 1.284 20.295 19.000 0.019 0.000 1.234 84 A HN 0.528 nan 8.150 nan 0.000 0.469 85 V N -0.333 119.638 119.914 0.095 0.000 3.178 85 V HA 0.727 4.847 4.120 -0.000 0.000 0.302 85 V C -0.945 175.193 176.094 0.073 0.000 1.262 85 V CA -0.948 61.384 62.300 0.053 0.000 1.030 85 V CB 1.564 33.399 31.823 0.019 0.000 1.074 85 V HN 1.106 nan 8.190 nan 0.000 0.438 86 Q N 1.781 121.603 119.800 0.036 0.000 2.325 86 Q HA 0.762 5.101 4.340 -0.000 0.000 0.262 86 Q C -0.398 175.625 176.000 0.038 0.000 0.968 86 Q CA -0.261 55.565 55.803 0.038 0.000 0.877 86 Q CB 1.790 30.539 28.738 0.018 0.000 1.253 86 Q HN 1.180 nan 8.270 nan 0.000 0.448 87 S N 2.778 118.512 115.700 0.057 0.000 2.621 87 S HA 0.556 5.026 4.470 -0.000 0.000 0.302 87 S C 0.063 174.690 174.600 0.045 0.000 1.093 87 S CA -1.026 57.207 58.200 0.055 0.000 1.017 87 S CB 1.866 65.122 63.200 0.092 0.000 1.077 87 S HN 0.791 nan 8.310 nan 0.000 0.517 88 R N 0.395 120.919 120.500 0.039 0.000 2.577 88 R HA 0.405 4.745 4.340 -0.000 0.000 0.344 88 R C 1.254 177.580 176.300 0.043 0.000 1.037 88 R CA 0.254 56.375 56.100 0.034 0.000 1.102 88 R CB 0.478 30.793 30.300 0.024 0.000 1.313 88 R HN 1.098 nan 8.270 nan 0.000 0.561 89 G N 1.036 109.872 108.800 0.060 0.000 2.376 89 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.208 89 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.208 89 G C -0.064 174.894 174.900 0.096 0.000 1.032 89 G CA -0.129 45.015 45.100 0.073 0.000 0.641 89 G HN 0.383 nan 8.290 nan 0.000 0.503 90 D N 0.892 121.339 120.400 0.079 0.000 2.380 90 D HA 0.168 4.808 4.640 -0.000 0.000 0.270 90 D C 1.285 177.656 176.300 0.118 0.000 1.363 90 D CA -0.230 53.825 54.000 0.091 0.000 1.057 90 D CB -0.276 40.555 40.800 0.052 0.000 1.096 90 D HN 0.399 nan 8.370 nan 0.000 0.524 91 Y N 3.711 124.037 120.300 0.043 0.000 2.069 91 Y HA -0.332 4.218 4.550 -0.001 0.000 0.278 91 Y C 2.087 178.013 175.900 0.043 0.000 1.175 91 Y CA 2.171 60.306 58.100 0.058 0.000 1.134 91 Y CB 0.020 38.514 38.460 0.057 0.000 0.965 91 Y HN 0.462 nan 8.280 nan 0.000 0.498 92 Q N -0.072 119.771 119.800 0.072 0.000 2.050 92 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 92 Q C 2.308 178.246 176.000 -0.103 0.000 0.980 92 Q CA 1.927 57.704 55.803 -0.044 0.000 0.840 92 Q CB -0.109 28.675 28.738 0.078 0.000 0.898 92 Q HN 0.525 nan 8.270 nan 0.000 0.424 93 K N -0.617 119.752 120.400 -0.052 0.000 2.026 93 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 93 K C 2.160 178.693 176.600 -0.111 0.000 1.048 93 K CA 1.655 57.904 56.287 -0.063 0.000 0.929 93 K CB -0.107 32.377 32.500 -0.027 0.000 0.713 93 K HN 0.147 nan 8.250 nan 0.000 0.439 94 T N 2.006 116.492 114.554 -0.113 0.000 2.746 94 T HA -0.145 4.204 4.350 -0.000 0.000 0.267 94 T C 1.746 176.258 174.700 -0.313 0.000 1.039 94 T CA 1.055 63.066 62.100 -0.148 0.000 1.142 94 T CB -0.199 68.646 68.868 -0.039 0.000 0.866 94 T HN 0.092 nan 8.240 nan 0.000 0.444 95 L N 1.108 122.104 121.223 -0.378 0.000 2.131 95 L HA 0.043 4.383 4.340 -0.000 0.000 0.210 95 L C 2.535 179.194 176.870 -0.352 0.000 1.092 95 L CA 1.638 56.202 54.840 -0.461 0.000 0.759 95 L CB -0.769 40.994 42.059 -0.494 0.000 0.903 95 L HN 0.220 nan 8.230 nan 0.000 0.435 96 A N -0.144 122.528 122.820 -0.246 0.000 1.877 96 A HA -0.175 4.144 4.320 -0.000 0.000 0.216 96 A C 2.223 179.695 177.584 -0.187 0.000 1.186 96 A CA 2.069 54.000 52.037 -0.177 0.000 0.620 96 A CB -0.860 18.071 19.000 -0.115 0.000 0.822 96 A HN 0.477 nan 8.150 nan 0.000 0.443 97 I N -0.081 120.374 120.570 -0.192 0.000 2.226 97 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 97 I C 2.959 178.938 176.117 -0.230 0.000 1.100 97 I CA 1.088 62.282 61.300 -0.177 0.000 1.374 97 I CB -0.386 37.523 38.000 -0.152 0.000 1.057 97 I HN 0.354 nan 8.210 nan 0.000 0.413 98 A N 0.911 123.518 122.820 -0.356 0.000 1.902 98 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 98 A C 2.279 179.724 177.584 -0.231 0.000 1.181 98 A CA 1.468 53.241 52.037 -0.439 0.000 0.623 98 A CB -0.874 17.511 19.000 -1.025 0.000 0.818 98 A HN 0.412 nan 8.150 nan 0.000 0.443 99 L N -1.001 120.067 121.223 -0.258 0.000 2.376 99 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 99 L C 2.539 179.328 176.870 -0.136 0.000 1.133 99 L CA 0.865 55.572 54.840 -0.221 0.000 0.816 99 L CB -0.267 41.590 42.059 -0.335 0.000 0.933 99 L HN 0.248 nan 8.230 nan 0.000 0.449 100 K N 0.851 121.169 120.400 -0.138 0.000 2.076 100 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 100 K C 1.889 178.422 176.600 -0.112 0.000 1.051 100 K CA 1.221 57.444 56.287 -0.108 0.000 0.949 100 K CB 0.069 32.505 32.500 -0.106 0.000 0.726 100 K HN 0.201 nan 8.250 nan 0.000 0.443 101 K N -0.782 119.521 120.400 -0.162 0.000 2.360 101 K HA -0.094 4.225 4.320 -0.000 0.000 0.201 101 K C 1.733 178.139 176.600 -0.323 0.000 1.046 101 K CA 0.986 57.124 56.287 -0.249 0.000 0.945 101 K CB -0.016 32.285 32.500 -0.331 0.000 0.750 101 K HN 0.123 nan 8.250 nan 0.000 0.464 102 F N -0.034 119.830 119.950 -0.143 0.000 2.720 102 F HA 0.063 4.590 4.527 -0.001 0.000 0.301 102 F C 0.412 176.139 175.800 -0.122 0.000 1.103 102 F CA -0.227 57.693 58.000 -0.133 0.000 1.291 102 F CB 0.699 39.597 39.000 -0.170 0.000 1.086 102 F HN -0.240 nan 8.300 nan 0.000 0.592 103 S N 1.349 117.070 115.700 0.035 0.000 3.990 103 S HA -0.118 4.351 4.470 -0.000 0.000 0.346 103 S C -0.574 174.014 174.600 -0.020 0.000 1.030 103 S CA -0.026 58.173 58.200 -0.002 0.000 1.011 103 S CB -1.971 61.237 63.200 0.013 0.000 0.863 103 S HN 0.196 nan 8.310 nan 0.000 0.485 104 L N 1.034 122.210 121.223 -0.079 0.000 2.385 104 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 104 L C 0.407 177.222 176.870 -0.091 0.000 0.990 104 L CA -0.809 53.957 54.840 -0.123 0.000 0.821 104 L CB 1.555 43.366 42.059 -0.413 0.000 1.279 104 L HN 0.190 nan 8.230 nan 0.000 0.412 105 E N 1.308 121.528 120.200 0.032 0.000 2.343 105 E HA 0.314 4.664 4.350 -0.000 0.000 0.269 105 E C -0.869 175.810 176.600 0.132 0.000 1.047 105 E CA -0.728 55.707 56.400 0.058 0.000 0.874 105 E CB 0.785 30.523 29.700 0.064 0.000 1.033 105 E HN 0.708 nan 8.360 nan 0.000 0.409 106 D N 0.478 120.924 120.400 0.076 0.000 9.962 106 D HA -0.232 4.408 4.640 -0.000 0.000 0.316 106 D C -0.456 175.938 176.300 0.156 0.000 2.773 106 D CA 0.749 54.804 54.000 0.092 0.000 2.471 106 D CB -0.273 40.576 40.800 0.083 0.000 1.064 106 D HN 0.544 nan 8.370 nan 0.000 0.814 107 A N 2.556 125.427 122.820 0.085 0.000 2.281 107 A HA 0.382 4.702 4.320 -0.000 0.000 0.231 107 A C 1.745 179.402 177.584 0.121 0.000 1.317 107 A CA 0.846 52.936 52.037 0.089 0.000 0.959 107 A CB -0.624 18.375 19.000 -0.002 0.000 0.900 107 A HN 0.951 nan 8.150 nan 0.000 0.497 108 S N -1.338 114.438 115.700 0.126 0.000 2.599 108 S HA 0.111 4.581 4.470 -0.000 0.000 0.236 108 S C 1.531 176.153 174.600 0.036 0.000 1.077 108 S CA -0.040 58.207 58.200 0.077 0.000 0.906 108 S CB -0.176 63.051 63.200 0.045 0.000 0.804 108 S HN 0.295 nan 8.310 nan 0.000 0.497 109 K N 0.814 121.220 120.400 0.011 0.000 2.442 109 K HA 0.232 4.552 4.320 -0.000 0.000 0.198 109 K C -0.734 175.510 176.600 -0.594 0.000 1.044 109 K CA 0.504 56.624 56.287 -0.279 0.000 0.948 109 K CB -0.222 32.061 32.500 -0.362 0.000 0.762 109 K HN 0.442 nan 8.250 nan 0.000 0.472 110 F N -0.518 119.434 119.950 0.003 0.000 2.593 110 F HA 0.458 4.985 4.527 -0.001 0.000 0.320 110 F C 0.266 176.095 175.800 0.048 0.000 1.060 110 F CA -1.148 56.856 58.000 0.007 0.000 0.940 110 F CB 1.309 40.295 39.000 -0.022 0.000 1.268 110 F HN -0.326 nan 8.300 nan 0.000 0.475 111 I N 1.519 122.241 120.570 0.252 0.000 2.894 111 I HA 0.410 4.579 4.170 -0.000 0.000 0.302 111 I C -1.069 175.185 176.117 0.228 0.000 1.188 111 I CA -0.931 60.505 61.300 0.227 0.000 1.014 111 I CB 2.345 40.426 38.000 0.136 0.000 1.242 111 I HN 0.173 nan 8.210 nan 0.000 0.430 112 V N 3.821 123.896 119.914 0.269 0.000 2.427 112 V HA 0.508 4.628 4.120 -0.000 0.000 0.286 112 V C -0.085 176.092 176.094 0.140 0.000 1.034 112 V CA -0.515 61.923 62.300 0.231 0.000 0.893 112 V CB 1.441 33.463 31.823 0.331 0.000 0.982 112 V HN 0.923 nan 8.190 nan 0.000 0.452 113 C N 4.402 123.755 119.300 0.088 0.000 2.609 113 C HA 0.900 5.360 4.460 -0.000 0.000 0.313 113 C C -0.465 174.536 174.990 0.018 0.000 1.175 113 C CA -0.778 58.268 59.018 0.047 0.000 1.434 113 C CB 0.852 28.615 27.740 0.039 0.000 2.005 113 C HN 0.931 nan 8.230 nan 0.000 0.471 114 V N 2.080 121.998 119.914 0.007 0.000 2.378 114 V HA 0.619 4.739 4.120 -0.000 0.000 0.288 114 V C 0.343 176.435 176.094 -0.004 0.000 1.016 114 V CA -0.066 62.229 62.300 -0.009 0.000 0.840 114 V CB 0.870 32.683 31.823 -0.017 0.000 0.994 114 V HN 1.221 nan 8.190 nan 0.000 0.431 115 S N 4.446 120.143 115.700 -0.005 0.000 2.571 115 S HA 0.135 4.605 4.470 -0.000 0.000 0.297 115 S C -0.009 174.595 174.600 0.006 0.000 1.234 115 S CA 0.166 58.367 58.200 0.003 0.000 1.120 115 S CB -0.311 62.892 63.200 0.004 0.000 0.923 115 S HN 0.895 nan 8.310 nan 0.000 0.504 116 Q N 3.904 123.709 119.800 0.009 0.000 2.401 116 Q HA 0.316 4.656 4.340 -0.000 0.000 0.260 116 Q C 0.989 176.997 176.000 0.013 0.000 1.034 116 Q CA 0.010 55.818 55.803 0.009 0.000 0.737 116 Q CB 1.447 30.189 28.738 0.006 0.000 1.227 116 Q HN 1.147 nan 8.270 nan 0.000 0.488 117 S N 1.703 117.412 115.700 0.016 0.000 3.379 117 S HA -0.339 4.131 4.470 -0.000 0.000 0.389 117 S C 0.735 175.346 174.600 0.019 0.000 1.477 117 S CA 2.041 60.251 58.200 0.018 0.000 3.394 117 S CB -1.405 61.803 63.200 0.014 0.000 1.624 117 S HN 1.025 nan 8.310 nan 0.000 0.489 118 S N 1.714 117.423 115.700 0.015 0.000 2.598 118 S HA 0.644 5.114 4.470 -0.000 0.000 0.209 118 S C -0.455 174.153 174.600 0.014 0.000 1.029 118 S CA -0.040 58.170 58.200 0.015 0.000 1.172 118 S CB 0.374 63.582 63.200 0.013 0.000 1.427 118 S HN 1.520 nan 8.310 nan 0.000 0.418 119 R N -1.918 118.590 120.500 0.014 0.000 3.329 119 R HA 0.509 4.849 4.340 -0.000 0.000 0.251 119 R C -1.006 175.301 176.300 0.012 0.000 1.023 119 R CA -0.555 55.553 56.100 0.012 0.000 1.009 119 R CB 0.053 30.359 30.300 0.009 0.000 1.250 119 R HN 0.428 nan 8.270 nan 0.000 0.518 120 I N 1.585 122.162 120.570 0.012 0.000 2.212 120 I HA 0.268 4.438 4.170 -0.000 0.000 0.285 120 I C 0.727 176.851 176.117 0.011 0.000 1.116 120 I CA -0.243 61.065 61.300 0.012 0.000 1.644 120 I CB -0.381 37.627 38.000 0.014 0.000 1.485 120 I HN 0.703 nan 8.210 nan 0.000 0.728 121 K N 3.229 123.634 120.400 0.009 0.000 2.524 121 K HA 0.300 4.619 4.320 -0.000 0.000 0.279 121 K C -0.572 176.035 176.600 0.012 0.000 0.993 121 K CA 0.121 56.413 56.287 0.008 0.000 1.030 121 K CB 0.306 32.809 32.500 0.004 0.000 0.891 121 K HN 0.738 nan 8.250 nan 0.000 0.488 122 L N 6.929 128.158 121.223 0.011 0.000 2.264 122 L HA 0.333 4.672 4.340 -0.000 0.000 0.287 122 L C 0.464 177.340 176.870 0.010 0.000 1.039 122 L CA -0.636 54.215 54.840 0.020 0.000 0.829 122 L CB 0.856 42.926 42.059 0.018 0.000 1.211 122 L HN 0.665 nan 8.230 nan 0.000 0.427 123 I N 2.803 123.385 120.570 0.021 0.000 2.668 123 I HA -0.083 4.086 4.170 -0.000 0.000 0.285 123 I C 1.371 177.458 176.117 -0.050 0.000 1.168 123 I CA 0.318 61.619 61.300 0.002 0.000 1.424 123 I CB 1.165 39.185 38.000 0.033 0.000 1.377 123 I HN 0.830 nan 8.210 nan 0.000 0.560 124 T N 3.038 117.539 114.554 -0.088 0.000 2.904 124 T HA 0.191 4.541 4.350 -0.000 0.000 0.243 124 T C 0.374 174.919 174.700 -0.257 0.000 1.024 124 T CA 0.191 62.195 62.100 -0.159 0.000 1.158 124 T CB 0.058 68.865 68.868 -0.101 0.000 0.867 124 T HN 0.555 nan 8.240 nan 0.000 0.429 125 E N 0.423 120.532 120.200 -0.153 0.000 2.307 125 E HA 0.560 4.910 4.350 -0.000 0.000 0.280 125 E C -1.214 175.360 176.600 -0.043 0.000 0.900 125 E CA -0.445 55.877 56.400 -0.130 0.000 0.790 125 E CB 2.310 31.948 29.700 -0.104 0.000 1.261 125 E HN 0.333 nan 8.360 nan 0.000 0.405 141 D N 1.220 121.582 120.400 -0.064 0.000 2.349 141 D HA 0.025 4.665 4.640 -0.000 0.000 0.224 141 D C -0.028 176.229 176.300 -0.072 0.000 1.029 141 D CA 0.699 54.668 54.000 -0.051 0.000 0.879 141 D CB 0.285 41.074 40.800 -0.019 0.000 0.906 141 D HN 0.280 nan 8.370 nan 0.000 0.528 142 R N -0.084 120.351 120.500 -0.107 0.000 2.523 142 R HA 0.523 4.862 4.340 -0.000 0.000 0.278 142 R C -1.702 174.498 176.300 -0.168 0.000 1.150 142 R CA -0.651 55.378 56.100 -0.118 0.000 0.987 142 R CB 0.720 30.976 30.300 -0.073 0.000 1.232 142 R HN -0.120 nan 8.270 nan 0.000 0.424 143 L N 4.583 125.668 121.223 -0.230 0.000 2.455 143 L HA 0.576 4.916 4.340 -0.000 0.000 0.264 143 L C -0.767 176.035 176.870 -0.114 0.000 0.968 143 L CA -1.081 53.609 54.840 -0.250 0.000 0.827 143 L CB 2.650 44.341 42.059 -0.614 0.000 1.317 143 L HN 0.638 nan 8.230 nan 0.000 0.407 144 I N 3.783 124.338 120.570 -0.024 0.000 2.355 144 I HA 0.372 4.542 4.170 -0.000 0.000 0.288 144 I C -0.063 176.094 176.117 0.066 0.000 0.999 144 I CA -0.471 60.834 61.300 0.007 0.000 1.163 144 I CB 1.868 39.856 38.000 -0.019 0.000 1.316 144 I HN 0.408 nan 8.210 nan 0.000 0.454 145 I N 6.927 127.534 120.570 0.061 0.000 2.452 145 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 145 I C -0.193 175.964 176.117 0.067 0.000 1.079 145 I CA 0.048 61.391 61.300 0.070 0.000 1.387 145 I CB 1.160 39.111 38.000 -0.082 0.000 1.404 145 I HN 0.303 nan 8.210 nan 0.000 0.522 146 V N 8.956 128.971 119.914 0.168 0.000 2.925 146 V HA 0.516 4.635 4.120 -0.000 0.000 0.311 146 V C -2.297 173.897 176.094 0.167 0.000 1.104 146 V CA -2.035 60.350 62.300 0.143 0.000 0.954 146 V CB 3.083 34.944 31.823 0.063 0.000 1.022 146 V HN 0.527 nan 8.190 nan 0.000 0.427 147 P HA 0.081 nan 4.420 nan 0.000 0.267 147 P C 0.240 177.441 177.300 -0.165 0.000 1.209 147 P CA 0.137 63.071 63.100 -0.277 0.000 0.763 147 P CB 0.773 32.302 31.700 -0.285 0.000 0.816 148 K N 3.342 123.627 120.400 -0.191 0.000 2.127 148 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 148 K C 1.781 178.333 176.600 -0.080 0.000 1.047 148 K CA 1.841 58.075 56.287 -0.087 0.000 0.927 148 K CB -0.037 32.417 32.500 -0.077 0.000 0.716 148 K HN 0.500 nan 8.250 nan 0.000 0.450 149 E N 0.844 120.974 120.200 -0.116 0.000 2.000 149 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 149 E C 0.395 176.961 176.600 -0.058 0.000 1.011 149 E CA 1.287 57.637 56.400 -0.083 0.000 0.836 149 E CB 0.054 29.695 29.700 -0.098 0.000 0.778 149 E HN 0.050 nan 8.360 nan 0.000 0.462 150 K N 1.432 121.794 120.400 -0.062 0.000 2.459 150 K HA 0.223 4.543 4.320 -0.000 0.000 0.218 150 K C -2.275 174.309 176.600 -0.028 0.000 1.067 150 K CA -1.843 54.422 56.287 -0.036 0.000 1.045 150 K CB 1.209 33.691 32.500 -0.031 0.000 1.623 150 K HN 0.083 nan 8.250 nan 0.000 0.509 151 P HA 0.004 nan 4.420 nan 0.000 0.246 151 P C -0.521 176.784 177.300 0.008 0.000 1.675 151 P CA -0.277 62.822 63.100 -0.000 0.000 0.908 151 P CB -0.875 30.829 31.700 0.007 0.000 1.890 152 C N 0.035 119.340 119.300 0.007 0.000 2.291 152 C HA 0.552 5.011 4.460 -0.000 0.000 0.322 152 C C -1.941 173.058 174.990 0.014 0.000 1.205 152 C CA -3.163 55.864 59.018 0.014 0.000 1.495 152 C CB 0.745 28.496 27.740 0.018 0.000 2.127 152 C HN 0.250 nan 8.230 nan 0.000 0.452 153 P HA 0.075 nan 4.420 nan 0.000 0.266 153 P C 0.533 177.830 177.300 -0.006 0.000 1.195 153 P CA 0.883 63.977 63.100 -0.011 0.000 0.768 153 P CB 0.801 32.489 31.700 -0.020 0.000 0.838 154 S N 1.979 117.651 115.700 -0.047 0.000 2.592 154 S HA -0.002 4.468 4.470 -0.000 0.000 0.256 154 S C 1.317 175.893 174.600 -0.040 0.000 1.369 154 S CA -0.223 57.939 58.200 -0.063 0.000 0.984 154 S CB -0.254 62.806 63.200 -0.233 0.000 0.919 154 S HN 0.403 nan 8.310 nan 0.000 0.576 155 F N 0.352 120.294 119.950 -0.014 0.000 2.259 155 F HA 0.212 4.739 4.527 -0.000 0.000 0.298 155 F C 1.864 177.651 175.800 -0.021 0.000 1.088 155 F CA 0.910 58.906 58.000 -0.007 0.000 1.358 155 F CB -0.774 38.230 39.000 0.006 0.000 1.040 155 F HN 0.540 nan 8.300 nan 0.000 0.505 156 E N 0.688 120.509 120.200 -0.632 0.000 2.216 156 E HA -0.111 4.238 4.350 -0.000 0.000 0.192 156 E C 1.575 178.002 176.600 -0.288 0.000 0.988 156 E CA 1.017 57.178 56.400 -0.398 0.000 0.834 156 E CB -0.296 29.102 29.700 -0.502 0.000 0.772 156 E HN 0.373 nan 8.360 nan 0.000 0.479 157 D N 0.327 120.570 120.400 -0.263 0.000 2.097 157 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 157 D C 1.794 178.009 176.300 -0.142 0.000 0.984 157 D CA 0.752 54.639 54.000 -0.188 0.000 0.826 157 D CB -0.129 40.580 40.800 -0.152 0.000 0.973 157 D HN 0.081 nan 8.370 nan 0.000 0.460 158 L N 0.755 121.928 121.223 -0.084 0.000 2.093 158 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 158 L C 2.273 179.119 176.870 -0.040 0.000 1.085 158 L CA 1.217 56.037 54.840 -0.034 0.000 0.755 158 L CB -0.493 41.581 42.059 0.025 0.000 0.904 158 L HN -0.141 nan 8.230 nan 0.000 0.435 159 R N -0.448 120.023 120.500 -0.049 0.000 2.120 159 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 159 R C 2.298 178.388 176.300 -0.351 0.000 1.123 159 R CA 1.167 57.244 56.100 -0.037 0.000 0.975 159 R CB -0.344 29.974 30.300 0.029 0.000 0.866 159 R HN 0.105 nan 8.270 nan 0.000 0.446 160 R N -0.323 119.890 120.500 -0.479 0.000 2.193 160 R HA 0.083 4.423 4.340 -0.000 0.000 0.229 160 R C 1.431 177.425 176.300 -0.509 0.000 1.110 160 R CA 1.498 57.171 56.100 -0.712 0.000 0.988 160 R CB -0.311 29.735 30.300 -0.424 0.000 0.871 160 R HN 0.129 nan 8.270 nan 0.000 0.458 161 S N 0.406 115.965 115.700 -0.235 0.000 2.603 161 S HA -0.071 4.399 4.470 -0.000 0.000 0.229 161 S C 0.702 175.332 174.600 0.051 0.000 0.972 161 S CA 0.622 58.772 58.200 -0.084 0.000 0.935 161 S CB -0.376 62.805 63.200 -0.031 0.000 0.769 161 S HN 0.608 nan 8.310 nan 0.000 0.536 162 W N 3.377 124.684 121.300 0.012 0.000 2.364 162 W HA -0.084 4.576 4.660 0.000 0.000 0.281 162 W C 0.300 176.825 176.519 0.009 0.000 1.219 162 W CA 0.214 57.567 57.345 0.013 0.000 1.220 162 W CB -1.332 28.138 29.460 0.017 0.000 1.127 162 W HN 0.333 nan 8.180 nan 0.000 0.556 163 E N 1.886 122.396 120.200 0.518 0.000 2.562 163 E HA 0.091 4.440 4.350 -0.000 0.000 0.241 163 E C -0.251 176.453 176.600 0.174 0.000 1.136 163 E CA 0.166 56.777 56.400 0.352 0.000 0.952 163 E CB -0.004 29.800 29.700 0.173 0.000 0.975 163 E HN 0.501 nan 8.360 nan 0.000 0.494 164 I N 1.936 122.593 120.570 0.144 0.000 2.545 164 I HA 0.310 4.479 4.170 -0.000 0.000 0.292 164 I C -0.655 175.496 176.117 0.057 0.000 1.040 164 I CA -0.722 60.628 61.300 0.083 0.000 1.068 164 I CB 1.549 39.592 38.000 0.072 0.000 1.251 164 I HN 0.582 nan 8.210 nan 0.000 0.424 165 E N 0.000 120.224 120.200 0.040 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.417 56.400 0.028 0.000 0.976 165 E CB 0.000 29.715 29.700 0.026 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440