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 3h0i_1_A DATA FIRST_RESID 84 DATA SEQUENCE VTLFVALYDY EAITEDDLSF HKGEKFQILN SSEGDWWEAR SLTTGETGYI DATA SEQUENCE PSNYVAPVD 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 0.000 176.126 176.094 0.053 0.000 1.182 84 V CA 0.000 62.327 62.300 0.044 0.000 1.235 84 V CB 0.000 31.859 31.823 0.061 0.000 1.184 85 T N 2.979 117.580 114.554 0.079 0.000 2.794 85 T HA 0.609 4.954 4.350 -0.008 0.000 0.296 85 T C 0.020 174.797 174.700 0.128 0.000 0.949 85 T CA -0.082 62.044 62.100 0.043 0.000 1.101 85 T CB 0.300 69.171 68.868 0.004 0.000 0.905 85 T HN 0.584 nan 8.240 nan 0.000 0.516 86 L N 2.974 124.230 121.223 0.055 0.000 2.421 86 L HA 0.549 4.884 4.340 -0.008 0.000 0.263 86 L C -0.393 176.529 176.870 0.088 0.000 1.122 86 L CA -0.669 54.263 54.840 0.152 0.000 0.804 86 L CB 0.559 42.663 42.059 0.076 0.000 1.150 86 L HN 0.516 nan 8.230 nan 0.000 0.457 87 F N 0.668 120.689 119.950 0.118 0.000 2.538 87 F HA 0.592 5.115 4.527 -0.006 0.000 0.325 87 F C 0.012 175.914 175.800 0.171 0.000 1.066 87 F CA -0.644 57.448 58.000 0.153 0.000 0.946 87 F CB 2.011 41.131 39.000 0.200 0.000 1.199 87 F HN -0.024 nan 8.300 nan 0.000 0.473 88 V N 2.068 122.142 119.914 0.265 0.000 2.656 88 V HA 0.813 4.928 4.120 -0.008 0.000 0.307 88 V C -0.777 175.427 176.094 0.183 0.000 1.051 88 V CA -0.853 61.545 62.300 0.164 0.000 0.893 88 V CB 1.681 33.525 31.823 0.036 0.000 0.999 88 V HN 0.913 nan 8.190 nan 0.000 0.426 89 A N 6.167 129.113 122.820 0.209 0.000 2.404 89 A HA 0.452 4.767 4.320 -0.008 0.000 0.273 89 A C 0.811 178.433 177.584 0.063 0.000 1.144 89 A CA -0.153 52.012 52.037 0.213 0.000 0.806 89 A CB 0.189 19.420 19.000 0.385 0.000 1.080 89 A HN 0.981 nan 8.150 nan 0.000 0.509 90 L N 1.570 122.712 121.223 -0.135 0.000 2.240 90 L HA 0.020 4.355 4.340 -0.008 0.000 0.211 90 L C -0.181 176.281 176.870 -0.680 0.000 1.106 90 L CA 0.939 55.442 54.840 -0.562 0.000 0.793 90 L CB -0.380 41.046 42.059 -1.054 0.000 0.927 90 L HN 0.784 nan 8.230 nan 0.000 0.446 91 Y N -2.342 118.017 120.300 0.098 0.000 2.644 91 Y HA 0.348 4.893 4.550 -0.009 0.000 0.338 91 Y C -0.366 175.648 175.900 0.191 0.000 1.119 91 Y CA -2.082 56.027 58.100 0.016 0.000 1.060 91 Y CB 0.368 38.685 38.460 -0.238 0.000 1.294 91 Y HN -0.223 nan 8.280 nan 0.000 0.472 92 D N 0.509 121.028 120.400 0.199 0.000 2.399 92 D HA 0.109 4.744 4.640 -0.008 0.000 0.241 92 D C -1.258 175.130 176.300 0.146 0.000 1.133 92 D CA 0.621 54.675 54.000 0.090 0.000 0.890 92 D CB 0.564 41.336 40.800 -0.048 0.000 1.201 92 D HN 0.490 nan 8.370 nan 0.000 0.432 93 Y N 0.682 120.749 120.300 -0.387 0.000 2.361 93 Y HA 0.282 4.825 4.550 -0.010 0.000 0.328 93 Y C -1.112 174.575 175.900 -0.354 0.000 1.044 93 Y CA -0.905 56.908 58.100 -0.478 0.000 1.085 93 Y CB 1.321 39.078 38.460 -1.172 0.000 1.194 93 Y HN 0.130 nan 8.280 nan 0.000 0.438 94 E N 3.870 123.644 120.200 -0.710 0.000 2.175 94 E HA 0.674 5.019 4.350 -0.008 0.000 0.278 94 E C -0.671 175.416 176.600 -0.855 0.000 0.969 94 E CA -0.595 55.477 56.400 -0.548 0.000 0.796 94 E CB 1.505 31.036 29.700 -0.282 0.000 1.104 94 E HN 0.732 nan 8.360 nan 0.000 0.395 95 A N 3.527 126.045 122.820 -0.502 0.000 2.540 95 A HA 0.072 4.387 4.320 -0.008 0.000 0.239 95 A C 0.614 178.050 177.584 -0.247 0.000 1.061 95 A CA 0.287 52.127 52.037 -0.329 0.000 0.758 95 A CB -0.041 18.911 19.000 -0.080 0.000 0.991 95 A HN 0.826 nan 8.150 nan 0.000 0.502 96 I N 1.196 121.684 120.570 -0.137 0.000 2.681 96 I HA 0.011 4.176 4.170 -0.008 0.000 0.247 96 I C 1.615 177.697 176.117 -0.058 0.000 1.091 96 I CA 1.226 62.491 61.300 -0.058 0.000 1.442 96 I CB -0.273 37.761 38.000 0.056 0.000 1.219 96 I HN 0.783 nan 8.210 nan 0.000 0.451 97 T N -1.184 113.328 114.554 -0.070 0.000 2.934 97 T HA 0.122 4.467 4.350 -0.008 0.000 0.283 97 T C 0.920 175.596 174.700 -0.039 0.000 1.005 97 T CA -0.581 61.462 62.100 -0.094 0.000 1.041 97 T CB 1.602 70.350 68.868 -0.200 0.000 1.042 97 T HN 0.455 nan 8.240 nan 0.000 0.505 98 E N 0.482 120.662 120.200 -0.033 0.000 2.401 98 E HA -0.157 4.188 4.350 -0.008 0.000 0.199 98 E C 0.400 177.021 176.600 0.035 0.000 1.023 98 E CA 0.988 57.388 56.400 -0.002 0.000 0.859 98 E CB -0.125 29.570 29.700 -0.007 0.000 0.780 98 E HN 0.637 nan 8.360 nan 0.000 0.523 99 D N 0.973 121.403 120.400 0.051 0.000 2.349 99 D HA 0.057 4.692 4.640 -0.008 0.000 0.214 99 D C -0.361 176.092 176.300 0.256 0.000 1.063 99 D CA 0.106 54.202 54.000 0.159 0.000 0.847 99 D CB 0.119 41.056 40.800 0.228 0.000 0.933 99 D HN 0.151 nan 8.370 nan 0.000 0.513 100 D N 0.597 121.113 120.400 0.193 0.000 2.329 100 D HA 0.144 4.779 4.640 -0.008 0.000 0.246 100 D C 0.030 176.487 176.300 0.263 0.000 1.111 100 D CA -0.450 53.725 54.000 0.292 0.000 0.941 100 D CB 1.409 42.398 40.800 0.315 0.000 1.169 100 D HN -0.091 nan 8.370 nan 0.000 0.441 101 L N 1.180 122.609 121.223 0.343 0.000 2.276 101 L HA 0.247 4.582 4.340 -0.008 0.000 0.286 101 L C -0.137 177.013 176.870 0.467 0.000 1.061 101 L CA -0.042 55.016 54.840 0.364 0.000 0.807 101 L CB 0.850 43.136 42.059 0.379 0.000 1.177 101 L HN 0.135 nan 8.230 nan 0.000 0.429 102 S N 4.953 120.830 115.700 0.295 0.000 2.592 102 S HA 0.740 5.205 4.470 -0.008 0.000 0.271 102 S C -0.656 174.193 174.600 0.416 0.000 1.326 102 S CA -0.127 58.187 58.200 0.189 0.000 1.024 102 S CB 0.458 63.694 63.200 0.060 0.000 0.921 102 S HN 0.511 nan 8.310 nan 0.000 0.527 103 F N -0.965 119.193 119.950 0.347 0.000 2.741 103 F HA 0.482 5.003 4.527 -0.010 0.000 0.311 103 F C -1.025 174.991 175.800 0.361 0.000 1.149 103 F CA -1.103 57.130 58.000 0.388 0.000 0.930 103 F CB 0.933 40.305 39.000 0.619 0.000 1.312 103 F HN 0.536 nan 8.300 nan 0.000 0.450 104 H N 1.570 120.942 119.070 0.503 0.000 2.499 104 H HA 0.350 4.901 4.556 -0.008 0.000 0.340 104 H C -0.637 174.939 175.328 0.413 0.000 1.148 104 H CA -0.783 55.469 56.048 0.340 0.000 1.215 104 H CB 2.020 31.896 29.762 0.191 0.000 1.529 104 H HN 0.888 nan 8.280 nan 0.000 0.510 105 K N 1.285 121.705 120.400 0.035 0.000 2.550 105 K HA -0.090 4.225 4.320 -0.008 0.000 0.280 105 K C 0.880 177.602 176.600 0.204 0.000 0.987 105 K CA 1.469 57.826 56.287 0.117 0.000 1.048 105 K CB -0.072 32.402 32.500 -0.043 0.000 0.879 105 K HN 0.935 nan 8.250 nan 0.000 0.491 106 G N 2.454 111.336 108.800 0.137 0.000 2.267 106 G HA2 -0.355 3.600 3.960 -0.008 0.000 0.257 106 G HA3 -0.355 3.600 3.960 -0.008 0.000 0.257 106 G C 0.100 175.025 174.900 0.043 0.000 0.998 106 G CA 0.480 45.633 45.100 0.087 0.000 0.620 106 G HN 0.764 nan 8.290 nan 0.000 0.529 107 E N 1.139 121.376 120.200 0.061 0.000 2.481 107 E HA 0.391 4.736 4.350 -0.008 0.000 0.263 107 E C 0.466 176.799 176.600 -0.444 0.000 0.992 107 E CA 0.397 56.701 56.400 -0.159 0.000 0.938 107 E CB 0.249 29.881 29.700 -0.113 0.000 0.933 107 E HN 0.439 nan 8.360 nan 0.000 0.453 108 K N 2.547 122.639 120.400 -0.513 0.000 2.156 108 K HA 0.483 4.798 4.320 -0.008 0.000 0.250 108 K C -1.211 174.978 176.600 -0.686 0.000 0.955 108 K CA -0.593 55.431 56.287 -0.437 0.000 0.855 108 K CB 1.043 33.448 32.500 -0.159 0.000 1.101 108 K HN 0.299 nan 8.250 nan 0.000 0.434 109 F N 0.403 120.378 119.950 0.041 0.000 2.591 109 F HA 0.253 4.777 4.527 -0.006 0.000 0.309 109 F C -0.131 175.728 175.800 0.098 0.000 1.098 109 F CA -0.885 57.138 58.000 0.039 0.000 0.937 109 F CB 1.950 40.944 39.000 -0.011 0.000 1.250 109 F HN 0.295 nan 8.300 nan 0.000 0.447 110 Q N 3.072 123.020 119.800 0.246 0.000 2.267 110 Q HA 0.407 4.742 4.340 -0.008 0.000 0.255 110 Q C -0.908 175.167 176.000 0.126 0.000 0.923 110 Q CA -0.545 55.366 55.803 0.180 0.000 0.925 110 Q CB 0.959 29.759 28.738 0.104 0.000 1.195 110 Q HN 0.467 nan 8.270 nan 0.000 0.417 111 I N 6.063 126.659 120.570 0.044 0.000 2.325 111 I HA 0.017 4.182 4.170 -0.008 0.000 0.291 111 I C 0.884 176.934 176.117 -0.111 0.000 1.019 111 I CA 0.235 61.461 61.300 -0.124 0.000 1.302 111 I CB 1.004 38.752 38.000 -0.420 0.000 1.401 111 I HN 0.818 nan 8.210 nan 0.000 0.485 112 L N 4.966 126.128 121.223 -0.102 0.000 2.221 112 L HA 0.129 4.464 4.340 -0.008 0.000 0.202 112 L C 0.506 177.306 176.870 -0.118 0.000 1.074 112 L CA 0.637 55.425 54.840 -0.087 0.000 0.795 112 L CB -0.001 42.015 42.059 -0.072 0.000 0.960 112 L HN 0.594 nan 8.230 nan 0.000 0.458 113 N N -0.749 117.865 118.700 -0.143 0.000 2.287 113 N HA 0.308 5.043 4.740 -0.008 0.000 0.289 113 N C -1.253 174.086 175.510 -0.286 0.000 1.066 113 N CA -0.276 52.675 53.050 -0.166 0.000 0.841 113 N CB 1.905 40.349 38.487 -0.073 0.000 1.599 113 N HN -0.041 nan 8.380 nan 0.000 0.476 114 S N 0.815 116.236 115.700 -0.464 0.000 2.571 114 S HA 0.529 4.994 4.470 -0.008 0.000 0.238 114 S C -0.579 173.682 174.600 -0.565 0.000 1.153 114 S CA -0.740 56.854 58.200 -1.009 0.000 1.141 114 S CB -0.076 62.068 63.200 -1.760 0.000 1.133 114 S HN 0.521 nan 8.310 nan 0.000 0.464 115 S N 1.556 117.121 115.700 -0.225 0.000 2.745 115 S HA 0.428 4.893 4.470 -0.008 0.000 0.292 115 S C 1.013 175.684 174.600 0.118 0.000 1.127 115 S CA -0.380 57.801 58.200 -0.033 0.000 1.007 115 S CB 0.432 63.663 63.200 0.052 0.000 1.165 115 S HN 0.850 nan 8.310 nan 0.000 0.544 116 E N 0.107 120.375 120.200 0.112 0.000 2.501 116 E HA 0.021 4.366 4.350 -0.008 0.000 0.203 116 E C 0.888 177.595 176.600 0.177 0.000 1.072 116 E CA 0.239 56.726 56.400 0.145 0.000 0.885 116 E CB -1.295 28.457 29.700 0.087 0.000 0.813 116 E HN 0.704 nan 8.360 nan 0.000 0.556 117 G N 1.389 110.330 108.800 0.235 0.000 2.460 117 G HA2 -0.175 3.780 3.960 -0.008 0.000 0.230 117 G HA3 -0.175 3.780 3.960 -0.008 0.000 0.230 117 G C 0.100 175.081 174.900 0.135 0.000 1.248 117 G CA -0.043 45.210 45.100 0.255 0.000 0.863 117 G HN 0.098 nan 8.290 nan 0.000 0.549 118 D N 0.668 121.088 120.400 0.033 0.000 2.264 118 D HA -0.013 4.622 4.640 -0.008 0.000 0.208 118 D C 0.164 176.077 176.300 -0.646 0.000 0.966 118 D CA 0.809 54.623 54.000 -0.310 0.000 0.864 118 D CB 0.169 40.763 40.800 -0.342 0.000 0.933 118 D HN 0.477 nan 8.370 nan 0.000 0.499 119 W N -0.075 121.205 121.300 -0.033 0.000 2.587 119 W HA 0.361 5.016 4.660 -0.007 0.000 0.324 119 W C -0.264 176.429 176.519 0.289 0.000 1.040 119 W CA -1.076 56.276 57.345 0.011 0.000 1.222 119 W CB 0.849 30.322 29.460 0.020 0.000 1.381 119 W HN -0.254 nan 8.180 nan 0.000 0.483 120 W N 1.268 122.668 121.300 0.166 0.000 2.655 120 W HA 0.467 5.119 4.660 -0.013 0.000 0.358 120 W C -0.328 176.243 176.519 0.086 0.000 1.100 120 W CA -1.995 55.388 57.345 0.063 0.000 1.195 120 W CB 0.891 30.265 29.460 -0.143 0.000 1.403 120 W HN 0.227 nan 8.180 nan 0.000 0.589 121 E N 0.843 121.143 120.200 0.167 0.000 2.175 121 E HA 0.651 4.996 4.350 -0.008 0.000 0.278 121 E C -0.835 175.710 176.600 -0.091 0.000 0.969 121 E CA -0.277 56.042 56.400 -0.135 0.000 0.796 121 E CB 1.394 30.861 29.700 -0.389 0.000 1.104 121 E HN 0.463 nan 8.360 nan 0.000 0.395 122 A N 4.213 126.976 122.820 -0.094 0.000 2.569 122 A HA 0.680 4.995 4.320 -0.008 0.000 0.290 122 A C -1.257 176.359 177.584 0.053 0.000 1.136 122 A CA -0.772 51.243 52.037 -0.037 0.000 0.710 122 A CB 1.756 20.666 19.000 -0.149 0.000 1.303 122 A HN 0.637 nan 8.150 nan 0.000 0.413 123 R N 0.561 121.150 120.500 0.148 0.000 2.513 123 R HA 0.547 4.882 4.340 -0.008 0.000 0.301 123 R C -0.610 175.852 176.300 0.269 0.000 0.968 123 R CA -0.137 56.065 56.100 0.171 0.000 0.872 123 R CB 1.663 32.017 30.300 0.090 0.000 1.177 123 R HN 0.828 nan 8.270 nan 0.000 0.444 124 S N 3.470 119.320 115.700 0.249 0.000 2.548 124 S HA 0.131 4.596 4.470 -0.008 0.000 0.277 124 S C 0.888 175.474 174.600 -0.023 0.000 1.315 124 S CA -0.539 57.703 58.200 0.070 0.000 1.050 124 S CB 0.751 64.019 63.200 0.113 0.000 0.918 124 S HN 0.599 nan 8.310 nan 0.000 0.497 125 L N 4.793 125.938 121.223 -0.130 0.000 2.509 125 L HA 0.123 4.458 4.340 -0.008 0.000 0.222 125 L C 2.698 179.527 176.870 -0.068 0.000 1.123 125 L CA 1.458 56.253 54.840 -0.075 0.000 0.856 125 L CB -0.745 41.264 42.059 -0.083 0.000 0.985 125 L HN 0.953 nan 8.230 nan 0.000 0.456 126 T N -3.233 111.266 114.554 -0.091 0.000 2.901 126 T HA -0.103 4.242 4.350 -0.008 0.000 0.252 126 T C 1.779 176.475 174.700 -0.007 0.000 1.035 126 T CA 1.469 63.542 62.100 -0.045 0.000 1.142 126 T CB -0.297 68.544 68.868 -0.045 0.000 0.869 126 T HN 0.342 nan 8.240 nan 0.000 0.442 127 T N -2.506 112.058 114.554 0.017 0.000 3.037 127 T HA 0.421 4.766 4.350 -0.008 0.000 0.251 127 T C 1.928 176.653 174.700 0.042 0.000 1.079 127 T CA 0.782 62.907 62.100 0.041 0.000 1.067 127 T CB -0.453 68.459 68.868 0.074 0.000 0.948 127 T HN 1.031 nan 8.240 nan 0.000 0.496 128 G N 1.456 110.279 108.800 0.039 0.000 2.166 128 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.260 128 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.260 128 G C -0.220 174.718 174.900 0.062 0.000 0.986 128 G CA 0.308 45.434 45.100 0.043 0.000 0.683 128 G HN 0.671 nan 8.290 nan 0.000 0.527 129 E N 0.207 120.460 120.200 0.090 0.000 2.343 129 E HA 0.536 4.881 4.350 -0.008 0.000 0.269 129 E C 0.029 176.701 176.600 0.120 0.000 1.047 129 E CA 0.062 56.524 56.400 0.102 0.000 0.874 129 E CB 0.860 30.632 29.700 0.120 0.000 1.033 129 E HN 0.134 nan 8.360 nan 0.000 0.409 130 T N 0.981 115.586 114.554 0.084 0.000 2.829 130 T HA 0.716 5.061 4.350 -0.008 0.000 0.280 130 T C -0.261 174.455 174.700 0.026 0.000 0.999 130 T CA -0.556 61.574 62.100 0.049 0.000 0.983 130 T CB 1.637 70.509 68.868 0.006 0.000 0.968 130 T HN 0.679 nan 8.240 nan 0.000 0.446 131 G N 1.173 109.958 108.800 -0.024 0.000 2.315 131 G HA2 0.419 4.374 3.960 -0.008 0.000 0.294 131 G HA3 0.419 4.374 3.960 -0.008 0.000 0.294 131 G C -2.112 172.720 174.900 -0.113 0.000 1.300 131 G CA -0.923 44.134 45.100 -0.071 0.000 0.843 131 G HN 0.528 nan 8.290 nan 0.000 0.527 132 Y N -0.012 120.368 120.300 0.133 0.000 2.304 132 Y HA 0.608 5.159 4.550 0.001 0.000 0.327 132 Y C 1.249 177.311 175.900 0.270 0.000 1.209 132 Y CA 0.050 58.262 58.100 0.186 0.000 1.299 132 Y CB 1.151 39.698 38.460 0.145 0.000 1.249 132 Y HN 0.632 nan 8.280 nan 0.000 0.519 133 I N -0.092 120.685 120.570 0.344 0.000 2.934 133 I HA 0.675 4.840 4.170 -0.008 0.000 0.306 133 I C -3.093 172.877 176.117 -0.245 0.000 1.110 133 I CA -3.288 58.035 61.300 0.039 0.000 1.019 133 I CB 2.580 40.461 38.000 -0.199 0.000 1.227 133 I HN 0.209 nan 8.210 nan 0.000 0.434 134 P HA 0.154 nan 4.420 nan 0.000 0.276 134 P C 0.556 177.385 177.300 -0.784 0.000 1.243 134 P CA -0.291 62.143 63.100 -1.110 0.000 0.768 134 P CB 1.263 32.127 31.700 -1.394 0.000 0.856 135 S N 2.782 117.900 115.700 -0.970 0.000 2.419 135 S HA -0.174 4.291 4.470 -0.008 0.000 0.233 135 S C 1.343 175.465 174.600 -0.797 0.000 1.016 135 S CA 1.068 58.434 58.200 -1.389 0.000 0.974 135 S CB -0.989 61.040 63.200 -1.952 0.000 0.786 135 S HN 0.506 nan 8.310 nan 0.000 0.492 136 N N 0.090 118.530 118.700 -0.433 0.000 2.461 136 N HA -0.056 4.679 4.740 -0.008 0.000 0.188 136 N C 0.481 176.057 175.510 0.111 0.000 1.134 136 N CA 0.346 53.313 53.050 -0.138 0.000 0.878 136 N CB -0.709 37.735 38.487 -0.071 0.000 0.972 136 N HN 0.463 nan 8.380 nan 0.000 0.456 137 Y N 0.835 121.041 120.300 -0.157 0.000 2.466 137 Y HA 0.218 4.764 4.550 -0.006 0.000 0.272 137 Y C 1.046 176.911 175.900 -0.059 0.000 1.169 137 Y CA -0.730 57.413 58.100 0.072 0.000 1.285 137 Y CB 0.114 38.703 38.460 0.215 0.000 1.078 137 Y HN 0.013 nan 8.280 nan 0.000 0.523 138 V N -2.601 117.304 119.914 -0.014 0.000 3.001 138 V HA 1.014 5.129 4.120 -0.008 0.000 0.314 138 V C -0.560 175.614 176.094 0.134 0.000 1.099 138 V CA -1.478 60.848 62.300 0.043 0.000 0.989 138 V CB 1.535 33.377 31.823 0.033 0.000 1.040 138 V HN -0.078 nan 8.190 nan 0.000 0.434 139 A N 2.930 125.865 122.820 0.192 0.000 2.475 139 A HA 0.997 5.312 4.320 -0.008 0.000 0.301 139 A C -3.096 174.418 177.584 -0.116 0.000 1.059 139 A CA -1.969 50.128 52.037 0.100 0.000 0.710 139 A CB 1.946 20.936 19.000 -0.016 0.000 1.288 139 A HN 0.745 nan 8.150 nan 0.000 0.408 140 P HA 0.224 nan 4.420 nan 0.000 0.271 140 P C -0.348 176.692 177.300 -0.434 0.000 1.216 140 P CA 0.123 62.643 63.100 -0.967 0.000 0.771 140 P CB 0.730 31.994 31.700 -0.727 0.000 0.864 141 V N 4.210 123.903 119.914 -0.368 0.000 2.461 141 V HA 0.233 4.348 4.120 -0.008 0.000 0.275 141 V C 0.598 176.603 176.094 -0.148 0.000 1.047 141 V CA 0.442 62.637 62.300 -0.176 0.000 0.955 141 V CB 0.593 32.354 31.823 -0.104 0.000 0.988 141 V HN 0.742 nan 8.190 nan 0.000 0.471 142 D N 0.000 120.337 120.400 -0.105 0.000 0.000 142 D HA 0.000 4.635 4.640 -0.008 0.000 0.000 142 D CA 0.000 53.955 54.000 -0.075 0.000 0.000 142 D CB 0.000 40.757 40.800 -0.072 0.000 0.000 142 D HN 0.000 nan 8.370 nan 0.000 0.000