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 1m27_1_C DATA FIRST_RESID 84 DATA SEQUENCE VTLFVALYDY EARTEDDLSF HKGEKFQILN SSEGDWWEAR SLTTGETGYI DATA SEQUENCE PSNYVAPVDS I 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 84 V HA 0.000 nan 4.120 nan 0.000 0.244 84 V C 0.000 176.121 176.094 0.045 0.000 1.182 84 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 84 V CB 0.000 31.835 31.823 0.019 0.000 1.184 85 T N 2.321 116.902 114.554 0.045 0.000 3.408 85 T HA 0.373 4.723 4.350 -0.000 0.000 0.273 85 T C -0.234 174.578 174.700 0.186 0.000 0.983 85 T CA 0.159 62.318 62.100 0.098 0.000 1.087 85 T CB 0.305 69.199 68.868 0.043 0.000 1.170 85 T HN 0.243 nan 8.240 nan 0.000 0.456 86 L N 1.497 122.785 121.223 0.109 0.000 2.331 86 L HA 0.693 5.033 4.340 -0.000 0.000 0.275 86 L C -1.241 175.709 176.870 0.133 0.000 1.022 86 L CA -0.562 54.384 54.840 0.177 0.000 0.812 86 L CB 0.997 43.099 42.059 0.073 0.000 1.257 86 L HN 0.131 nan 8.230 nan 0.000 0.435 87 F N 1.101 121.116 119.950 0.109 0.000 2.593 87 F HA 0.735 5.261 4.527 -0.000 0.000 0.320 87 F C -0.177 175.706 175.800 0.139 0.000 1.060 87 F CA -0.910 57.173 58.000 0.139 0.000 0.940 87 F CB 2.120 41.241 39.000 0.201 0.000 1.268 87 F HN 0.121 nan 8.300 nan 0.000 0.475 88 V N 1.623 121.709 119.914 0.286 0.000 2.823 88 V HA 0.876 4.996 4.120 -0.000 0.000 0.312 88 V C -0.831 175.399 176.094 0.227 0.000 1.072 88 V CA -0.783 61.626 62.300 0.182 0.000 0.937 88 V CB 1.697 33.571 31.823 0.085 0.000 1.013 88 V HN 0.972 nan 8.190 nan 0.000 0.430 89 A N 5.600 128.548 122.820 0.215 0.000 2.409 89 A HA 0.540 4.860 4.320 -0.000 0.000 0.262 89 A C 0.652 178.399 177.584 0.271 0.000 1.113 89 A CA -0.251 51.949 52.037 0.271 0.000 0.790 89 A CB 0.389 19.605 19.000 0.359 0.000 1.046 89 A HN 1.001 nan 8.150 nan 0.000 0.496 90 L N 1.036 122.421 121.223 0.269 0.000 2.307 90 L HA 0.165 4.505 4.340 -0.000 0.000 0.211 90 L C 0.236 177.291 176.870 0.308 0.000 1.099 90 L CA 0.727 55.689 54.840 0.204 0.000 0.816 90 L CB -0.223 41.888 42.059 0.087 0.000 0.952 90 L HN 0.747 nan 8.230 nan 0.000 0.455 91 Y N -0.343 120.087 120.300 0.216 0.000 2.588 91 Y HA 0.328 4.878 4.550 -0.000 0.000 0.343 91 Y C -0.576 175.596 175.900 0.454 0.000 1.065 91 Y CA -1.824 56.407 58.100 0.219 0.000 1.038 91 Y CB 1.276 39.720 38.460 -0.026 0.000 1.297 91 Y HN -0.118 nan 8.280 nan 0.000 0.467 92 D N 1.411 121.804 120.400 -0.012 0.000 2.361 92 D HA 0.139 4.779 4.640 -0.000 0.000 0.239 92 D C -1.416 174.931 176.300 0.078 0.000 1.200 92 D CA 1.019 55.039 54.000 0.034 0.000 0.915 92 D CB 0.503 41.238 40.800 -0.108 0.000 1.170 92 D HN 0.475 nan 8.370 nan 0.000 0.444 93 Y N -0.252 119.792 120.300 -0.427 0.000 2.376 93 Y HA 0.140 4.690 4.550 -0.000 0.000 0.321 93 Y C -1.364 174.241 175.900 -0.491 0.000 1.189 93 Y CA -0.690 57.060 58.100 -0.582 0.000 1.069 93 Y CB 1.282 39.003 38.460 -1.232 0.000 1.292 93 Y HN 0.103 nan 8.280 nan 0.000 0.430 94 E N 4.001 123.662 120.200 -0.898 0.000 2.197 94 E HA 0.566 4.916 4.350 -0.000 0.000 0.281 94 E C -0.553 175.483 176.600 -0.940 0.000 0.995 94 E CA -0.497 55.504 56.400 -0.664 0.000 0.808 94 E CB 1.737 31.208 29.700 -0.382 0.000 1.093 94 E HN 0.784 nan 8.360 nan 0.000 0.394 95 A N 3.777 126.290 122.820 -0.513 0.000 2.546 95 A HA 0.008 4.328 4.320 -0.000 0.000 0.243 95 A C 1.126 178.563 177.584 -0.246 0.000 1.063 95 A CA 0.328 52.188 52.037 -0.295 0.000 0.757 95 A CB 0.209 19.161 19.000 -0.080 0.000 0.991 95 A HN 0.646 nan 8.150 nan 0.000 0.503 96 R N 0.455 120.861 120.500 -0.156 0.000 2.112 96 R HA 0.042 4.382 4.340 -0.000 0.000 0.216 96 R C 0.916 177.161 176.300 -0.091 0.000 1.080 96 R CA 1.442 57.478 56.100 -0.107 0.000 0.996 96 R CB 0.013 30.291 30.300 -0.038 0.000 0.902 96 R HN 0.905 nan 8.270 nan 0.000 0.449 97 T N -2.717 111.787 114.554 -0.084 0.000 2.841 97 T HA 0.245 4.595 4.350 -0.000 0.000 0.276 97 T C 0.795 175.470 174.700 -0.043 0.000 1.003 97 T CA -0.923 61.127 62.100 -0.084 0.000 0.995 97 T CB 1.829 70.616 68.868 -0.135 0.000 1.260 97 T HN -0.101 nan 8.240 nan 0.000 0.581 98 E N 0.661 120.841 120.200 -0.034 0.000 2.158 98 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 98 E C 0.806 177.424 176.600 0.029 0.000 0.982 98 E CA 1.186 57.582 56.400 -0.006 0.000 0.823 98 E CB -0.070 29.625 29.700 -0.008 0.000 0.766 98 E HN 0.783 nan 8.360 nan 0.000 0.468 99 D N 0.683 121.107 120.400 0.040 0.000 2.336 99 D HA 0.048 4.688 4.640 -0.000 0.000 0.228 99 D C -0.082 176.339 176.300 0.202 0.000 1.120 99 D CA -0.046 54.027 54.000 0.121 0.000 0.839 99 D CB -0.106 40.788 40.800 0.157 0.000 0.932 99 D HN -0.151 nan 8.370 nan 0.000 0.509 100 D N 0.175 120.662 120.400 0.144 0.000 2.268 100 D HA 0.431 5.071 4.640 -0.000 0.000 0.249 100 D C 0.107 176.536 176.300 0.215 0.000 1.008 100 D CA -0.499 53.638 54.000 0.228 0.000 0.939 100 D CB 1.817 42.743 40.800 0.209 0.000 1.170 100 D HN 0.002 nan 8.370 nan 0.000 0.468 101 L N 0.324 121.729 121.223 0.304 0.000 2.352 101 L HA 0.447 4.787 4.340 -0.000 0.000 0.269 101 L C 0.088 177.134 176.870 0.292 0.000 1.034 101 L CA -0.588 54.429 54.840 0.296 0.000 0.806 101 L CB 1.616 43.896 42.059 0.368 0.000 1.244 101 L HN 0.149 nan 8.230 nan 0.000 0.447 102 S N 1.518 117.323 115.700 0.175 0.000 2.449 102 S HA 0.724 5.194 4.470 -0.000 0.000 0.310 102 S C -0.907 173.729 174.600 0.061 0.000 1.096 102 S CA -0.498 57.681 58.200 -0.036 0.000 1.095 102 S CB 0.828 63.964 63.200 -0.106 0.000 1.007 102 S HN 0.384 nan 8.310 nan 0.000 0.474 103 F N 0.301 120.256 119.950 0.007 0.000 2.664 103 F HA 0.684 5.211 4.527 -0.000 0.000 0.317 103 F C -0.452 175.243 175.800 -0.175 0.000 1.108 103 F CA -1.151 56.828 58.000 -0.036 0.000 0.957 103 F CB 0.935 40.179 39.000 0.407 0.000 1.365 103 F HN 0.371 nan 8.300 nan 0.000 0.475 104 H N -0.158 119.166 119.070 0.423 0.000 2.710 104 H HA 0.371 4.927 4.556 -0.000 0.000 0.361 104 H C -0.905 174.613 175.328 0.317 0.000 1.175 104 H CA -1.129 55.071 56.048 0.254 0.000 1.206 104 H CB 1.947 31.783 29.762 0.124 0.000 1.750 104 H HN 0.696 nan 8.280 nan 0.000 0.553 105 K N 0.202 120.813 120.400 0.350 0.000 2.489 105 K HA 0.099 4.419 4.320 -0.000 0.000 0.278 105 K C 0.804 177.524 176.600 0.200 0.000 1.000 105 K CA 1.186 57.637 56.287 0.273 0.000 1.012 105 K CB -0.017 32.594 32.500 0.184 0.000 0.903 105 K HN 0.919 nan 8.250 nan 0.000 0.485 106 G N 2.784 111.684 108.800 0.167 0.000 2.284 106 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.230 106 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.230 106 G C 0.047 174.965 174.900 0.030 0.000 1.021 106 G CA 0.213 45.368 45.100 0.091 0.000 0.619 106 G HN 0.712 nan 8.290 nan 0.000 0.510 107 E N 1.443 121.656 120.200 0.022 0.000 2.529 107 E HA 0.329 4.678 4.350 -0.000 0.000 0.259 107 E C 0.341 176.703 176.600 -0.397 0.000 0.966 107 E CA 0.388 56.682 56.400 -0.177 0.000 0.937 107 E CB 0.235 29.829 29.700 -0.176 0.000 0.923 107 E HN 0.402 nan 8.360 nan 0.000 0.468 108 K N 3.009 123.157 120.400 -0.420 0.000 2.130 108 K HA 0.379 4.699 4.320 -0.000 0.000 0.268 108 K C -1.016 175.252 176.600 -0.553 0.000 0.983 108 K CA -0.483 55.604 56.287 -0.334 0.000 0.893 108 K CB 0.861 33.287 32.500 -0.123 0.000 1.066 108 K HN 0.271 nan 8.250 nan 0.000 0.450 109 F N 0.398 120.373 119.950 0.042 0.000 2.631 109 F HA 0.362 4.889 4.527 -0.000 0.000 0.328 109 F C -0.167 175.678 175.800 0.075 0.000 1.067 109 F CA -0.828 57.188 58.000 0.028 0.000 0.969 109 F CB 1.837 40.820 39.000 -0.030 0.000 1.332 109 F HN 0.297 nan 8.300 nan 0.000 0.490 110 Q N 1.847 121.811 119.800 0.272 0.000 2.310 110 Q HA 0.456 4.796 4.340 -0.000 0.000 0.270 110 Q C -1.557 174.492 176.000 0.083 0.000 1.025 110 Q CA -0.750 55.148 55.803 0.159 0.000 0.772 110 Q CB 1.407 30.204 28.738 0.097 0.000 1.253 110 Q HN 0.458 nan 8.270 nan 0.000 0.450 111 I N 5.708 126.282 120.570 0.007 0.000 2.471 111 I HA 0.018 4.188 4.170 -0.000 0.000 0.286 111 I C 0.895 176.938 176.117 -0.124 0.000 1.079 111 I CA 0.299 61.515 61.300 -0.139 0.000 1.398 111 I CB 0.739 38.515 38.000 -0.372 0.000 1.403 111 I HN 0.860 nan 8.210 nan 0.000 0.530 112 L N 4.597 125.743 121.223 -0.128 0.000 2.470 112 L HA 0.230 4.569 4.340 -0.000 0.000 0.219 112 L C 0.562 177.351 176.870 -0.136 0.000 1.071 112 L CA 0.417 55.191 54.840 -0.109 0.000 0.850 112 L CB 0.075 42.080 42.059 -0.091 0.000 1.040 112 L HN 0.614 nan 8.230 nan 0.000 0.475 113 N N -0.554 118.039 118.700 -0.177 0.000 2.599 113 N HA 0.070 4.810 4.740 -0.000 0.000 0.283 113 N C -0.480 174.863 175.510 -0.277 0.000 1.160 113 N CA 0.112 53.062 53.050 -0.167 0.000 0.869 113 N CB 1.921 40.358 38.487 -0.084 0.000 1.448 113 N HN -0.265 nan 8.380 nan 0.000 0.535 114 S N 1.455 116.887 115.700 -0.447 0.000 2.572 114 S HA 0.064 4.534 4.470 -0.000 0.000 0.228 114 S C 1.539 175.912 174.600 -0.378 0.000 0.963 114 S CA 0.124 57.800 58.200 -0.873 0.000 0.939 114 S CB 0.166 62.735 63.200 -1.051 0.000 0.804 114 S HN 0.507 nan 8.310 nan 0.000 0.480 115 S N 1.332 116.946 115.700 -0.143 0.000 2.355 115 S HA 0.012 4.481 4.470 -0.000 0.000 0.222 115 S C 0.771 175.424 174.600 0.088 0.000 1.031 115 S CA 0.807 58.997 58.200 -0.018 0.000 0.993 115 S CB -0.330 62.871 63.200 0.002 0.000 0.859 115 S HN 0.601 nan 8.310 nan 0.000 0.453 116 E N 0.438 120.744 120.200 0.176 0.000 2.461 116 E HA 0.067 4.417 4.350 -0.000 0.000 0.263 116 E C 1.390 178.162 176.600 0.288 0.000 1.143 116 E CA 0.583 57.131 56.400 0.247 0.000 0.994 116 E CB -0.119 29.787 29.700 0.343 0.000 0.973 116 E HN 0.421 nan 8.360 nan 0.000 0.457 117 G N 1.438 110.371 108.800 0.221 0.000 2.616 117 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.215 117 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.215 117 G C 0.620 175.593 174.900 0.122 0.000 1.284 117 G CA 0.621 45.825 45.100 0.173 0.000 0.823 117 G HN 0.426 nan 8.290 nan 0.000 0.569 118 D N -1.086 119.333 120.400 0.032 0.000 2.369 118 D HA 0.115 4.755 4.640 -0.000 0.000 0.211 118 D C -0.470 175.455 176.300 -0.625 0.000 1.077 118 D CA -0.073 53.749 54.000 -0.296 0.000 0.842 118 D CB 0.446 41.067 40.800 -0.298 0.000 0.947 118 D HN 0.321 nan 8.370 nan 0.000 0.509 119 W N 0.853 122.121 121.300 -0.052 0.000 2.475 119 W HA 0.318 4.978 4.660 -0.000 0.000 0.320 119 W C -0.572 176.136 176.519 0.315 0.000 1.022 119 W CA -0.956 56.400 57.345 0.018 0.000 1.240 119 W CB 1.017 30.500 29.460 0.038 0.000 1.328 119 W HN -0.232 nan 8.180 nan 0.000 0.439 120 W N 2.456 123.846 121.300 0.151 0.000 2.551 120 W HA 0.385 5.045 4.660 -0.000 0.000 0.330 120 W C 0.125 176.594 176.519 -0.083 0.000 1.063 120 W CA -2.050 55.301 57.345 0.010 0.000 1.222 120 W CB 0.826 30.173 29.460 -0.189 0.000 1.349 120 W HN 0.293 nan 8.180 nan 0.000 0.536 121 E N 1.492 121.675 120.200 -0.028 0.000 2.313 121 E HA 0.576 4.926 4.350 -0.000 0.000 0.276 121 E C -0.645 175.846 176.600 -0.182 0.000 1.031 121 E CA -0.012 56.165 56.400 -0.371 0.000 0.857 121 E CB 0.939 30.351 29.700 -0.480 0.000 1.040 121 E HN 0.490 nan 8.360 nan 0.000 0.408 122 A N 4.141 126.858 122.820 -0.171 0.000 2.599 122 A HA 0.593 4.912 4.320 -0.000 0.000 0.290 122 A C -1.346 176.237 177.584 -0.002 0.000 1.101 122 A CA -0.823 51.157 52.037 -0.095 0.000 0.674 122 A CB 1.564 20.458 19.000 -0.176 0.000 1.277 122 A HN 0.687 nan 8.150 nan 0.000 0.419 123 R N 0.431 120.992 120.500 0.101 0.000 2.534 123 R HA 0.606 4.946 4.340 -0.000 0.000 0.301 123 R C -0.397 176.083 176.300 0.301 0.000 0.961 123 R CA 0.009 56.201 56.100 0.152 0.000 0.871 123 R CB 1.667 32.015 30.300 0.081 0.000 1.170 123 R HN 0.925 nan 8.270 nan 0.000 0.446 124 S N 4.126 120.003 115.700 0.295 0.000 2.528 124 S HA 0.168 4.638 4.470 -0.000 0.000 0.277 124 S C 0.872 175.481 174.600 0.015 0.000 1.297 124 S CA -0.606 57.686 58.200 0.153 0.000 1.052 124 S CB 0.526 63.815 63.200 0.148 0.000 0.917 124 S HN 0.699 nan 8.310 nan 0.000 0.492 125 L N 4.411 125.577 121.223 -0.095 0.000 2.611 125 L HA 0.132 4.471 4.340 -0.000 0.000 0.229 125 L C 1.567 178.402 176.870 -0.058 0.000 1.137 125 L CA 0.115 54.923 54.840 -0.054 0.000 0.901 125 L CB -0.422 41.602 42.059 -0.058 0.000 1.098 125 L HN 0.679 nan 8.230 nan 0.000 0.456 126 T N -2.022 112.490 114.554 -0.071 0.000 3.018 126 T HA -0.026 4.324 4.350 -0.000 0.000 0.246 126 T C 1.820 176.522 174.700 0.004 0.000 1.026 126 T CA 1.309 63.387 62.100 -0.036 0.000 1.081 126 T CB 0.366 69.206 68.868 -0.046 0.000 0.970 126 T HN 0.429 nan 8.240 nan 0.000 0.475 127 T N -1.964 112.602 114.554 0.019 0.000 2.955 127 T HA 0.452 4.802 4.350 -0.000 0.000 0.251 127 T C 1.871 176.597 174.700 0.042 0.000 1.002 127 T CA 0.960 63.084 62.100 0.040 0.000 0.970 127 T CB 0.304 69.210 68.868 0.063 0.000 1.091 127 T HN 0.433 nan 8.240 nan 0.000 0.495 128 G N 1.455 110.281 108.800 0.045 0.000 2.176 128 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.253 128 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.253 128 G C -0.123 174.812 174.900 0.058 0.000 0.979 128 G CA 0.179 45.305 45.100 0.045 0.000 0.641 128 G HN 0.667 nan 8.290 nan 0.000 0.530 129 E N 0.663 120.908 120.200 0.076 0.000 2.404 129 E HA 0.429 4.779 4.350 -0.000 0.000 0.261 129 E C -0.072 176.583 176.600 0.093 0.000 1.074 129 E CA 0.540 56.989 56.400 0.082 0.000 0.917 129 E CB 0.597 30.356 29.700 0.097 0.000 0.965 129 E HN 0.157 nan 8.360 nan 0.000 0.433 130 T N 0.639 115.232 114.554 0.064 0.000 2.856 130 T HA 0.682 5.032 4.350 -0.000 0.000 0.283 130 T C -0.258 174.458 174.700 0.027 0.000 1.008 130 T CA -0.472 61.649 62.100 0.035 0.000 0.997 130 T CB 1.674 70.542 68.868 0.001 0.000 0.992 130 T HN 0.666 nan 8.240 nan 0.000 0.454 131 G N 1.081 109.869 108.800 -0.020 0.000 2.328 131 G HA2 0.415 4.374 3.960 -0.000 0.000 0.295 131 G HA3 0.415 4.374 3.960 -0.000 0.000 0.295 131 G C -2.113 172.748 174.900 -0.065 0.000 1.413 131 G CA -0.916 44.181 45.100 -0.006 0.000 0.817 131 G HN 0.529 nan 8.290 nan 0.000 0.546 132 Y N 0.020 120.388 120.300 0.114 0.000 2.346 132 Y HA 0.588 5.138 4.550 -0.000 0.000 0.330 132 Y C 1.317 177.363 175.900 0.244 0.000 1.178 132 Y CA 0.232 58.443 58.100 0.185 0.000 1.331 132 Y CB 1.153 39.733 38.460 0.199 0.000 1.253 132 Y HN 0.610 nan 8.280 nan 0.000 0.529 133 I N 0.272 121.022 120.570 0.300 0.000 2.865 133 I HA 0.610 4.779 4.170 -0.000 0.000 0.302 133 I C -3.103 172.793 176.117 -0.369 0.000 1.140 133 I CA -3.221 58.094 61.300 0.026 0.000 1.021 133 I CB 2.584 40.376 38.000 -0.348 0.000 1.233 133 I HN 0.235 nan 8.210 nan 0.000 0.427 134 P HA 0.073 nan 4.420 nan 0.000 0.266 134 P C 0.725 177.495 177.300 -0.884 0.000 1.215 134 P CA 0.202 62.535 63.100 -1.278 0.000 0.763 134 P CB 1.188 32.141 31.700 -1.246 0.000 0.806 135 S N 4.417 119.463 115.700 -1.090 0.000 2.372 135 S HA -0.214 4.255 4.470 -0.000 0.000 0.227 135 S C 1.585 175.713 174.600 -0.786 0.000 1.044 135 S CA 2.021 59.445 58.200 -1.294 0.000 1.050 135 S CB -0.792 61.670 63.200 -1.229 0.000 0.901 135 S HN 0.585 nan 8.310 nan 0.000 0.447 136 N N -0.506 117.915 118.700 -0.465 0.000 2.521 136 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 136 N C 0.688 176.136 175.510 -0.103 0.000 1.146 136 N CA 0.504 53.413 53.050 -0.235 0.000 0.893 136 N CB -0.691 37.686 38.487 -0.184 0.000 0.975 136 N HN 0.506 nan 8.380 nan 0.000 0.451 137 Y N 0.878 121.026 120.300 -0.254 0.000 2.490 137 Y HA 0.190 4.740 4.550 -0.000 0.000 0.281 137 Y C 1.031 176.930 175.900 -0.002 0.000 1.174 137 Y CA -0.415 57.655 58.100 -0.050 0.000 1.295 137 Y CB 0.298 38.804 38.460 0.076 0.000 1.062 137 Y HN 0.024 nan 8.280 nan 0.000 0.522 138 V N -2.650 117.289 119.914 0.041 0.000 3.040 138 V HA 1.016 5.136 4.120 -0.000 0.000 0.312 138 V C -0.647 175.590 176.094 0.237 0.000 1.115 138 V CA -1.314 61.072 62.300 0.142 0.000 0.998 138 V CB 1.536 33.436 31.823 0.128 0.000 1.042 138 V HN -0.093 nan 8.190 nan 0.000 0.433 139 A N 2.698 125.699 122.820 0.301 0.000 2.549 139 A HA 0.970 5.290 4.320 -0.000 0.000 0.297 139 A C -3.221 174.342 177.584 -0.034 0.000 1.061 139 A CA -1.912 50.237 52.037 0.188 0.000 0.690 139 A CB 1.813 20.855 19.000 0.070 0.000 1.287 139 A HN 0.733 nan 8.150 nan 0.000 0.402 140 P HA 0.075 nan 4.420 nan 0.000 0.261 140 P C 1.167 178.297 177.300 -0.283 0.000 1.173 140 P CA 0.107 62.805 63.100 -0.669 0.000 0.760 140 P CB 0.536 31.938 31.700 -0.496 0.000 0.783 141 V N 3.031 122.807 119.914 -0.229 0.000 2.453 141 V HA -0.231 3.889 4.120 -0.000 0.000 0.252 141 V C 1.307 177.353 176.094 -0.080 0.000 1.068 141 V CA 2.177 64.420 62.300 -0.095 0.000 1.070 141 V CB -1.166 30.622 31.823 -0.058 0.000 0.664 141 V HN 0.660 nan 8.190 nan 0.000 0.461 142 D N 0.983 121.320 120.400 -0.104 0.000 3.085 142 D HA 0.037 4.677 4.640 -0.000 0.000 0.243 142 D C 0.391 176.651 176.300 -0.067 0.000 1.232 142 D CA 0.225 54.182 54.000 -0.073 0.000 0.913 142 D CB 0.066 40.823 40.800 -0.072 0.000 1.108 142 D HN 0.532 nan 8.370 nan 0.000 0.468 143 S N -0.181 115.485 115.700 -0.057 0.000 2.508 143 S HA 0.439 4.909 4.470 -0.000 0.000 0.284 143 S C 0.704 175.289 174.600 -0.024 0.000 1.192 143 S CA -0.934 57.241 58.200 -0.042 0.000 1.070 143 S CB 1.604 64.784 63.200 -0.034 0.000 1.004 143 S HN 0.197 nan 8.310 nan 0.000 0.493 144 I N 0.000 120.558 120.570 -0.020 0.000 2.984 144 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 144 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 144 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 144 I HN 0.000 nan 8.210 nan 0.000 0.494