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_B 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 0.000 176.129 176.094 0.058 0.000 1.182 84 V CA 0.000 62.321 62.300 0.035 0.000 1.235 84 V CB 0.000 31.843 31.823 0.033 0.000 1.184 85 T N 3.867 118.475 114.554 0.089 0.000 2.817 85 T HA 0.495 4.845 4.350 -0.000 0.000 0.295 85 T C 0.176 175.003 174.700 0.212 0.000 0.958 85 T CA 0.097 62.253 62.100 0.095 0.000 1.157 85 T CB -0.022 68.887 68.868 0.069 0.000 0.898 85 T HN 0.590 nan 8.240 nan 0.000 0.536 86 L N 3.296 124.597 121.223 0.131 0.000 2.418 86 L HA 0.500 4.840 4.340 -0.000 0.000 0.265 86 L C -0.117 176.889 176.870 0.226 0.000 1.143 86 L CA -0.455 54.514 54.840 0.215 0.000 0.809 86 L CB 0.479 42.594 42.059 0.093 0.000 1.124 86 L HN 0.573 nan 8.230 nan 0.000 0.456 87 F N 0.763 120.766 119.950 0.089 0.000 2.538 87 F HA 0.596 5.123 4.527 0.000 0.000 0.325 87 F C -0.098 175.776 175.800 0.122 0.000 1.066 87 F CA -0.835 57.234 58.000 0.115 0.000 0.946 87 F CB 2.188 41.285 39.000 0.161 0.000 1.199 87 F HN 0.034 nan 8.300 nan 0.000 0.473 88 V N 2.223 122.261 119.914 0.206 0.000 2.588 88 V HA 0.747 4.867 4.120 -0.000 0.000 0.304 88 V C -0.682 175.485 176.094 0.123 0.000 1.042 88 V CA -0.792 61.579 62.300 0.118 0.000 0.877 88 V CB 1.608 33.437 31.823 0.009 0.000 0.996 88 V HN 0.879 nan 8.190 nan 0.000 0.425 89 A N 5.878 128.790 122.820 0.153 0.000 2.522 89 A HA 0.357 4.677 4.320 -0.000 0.000 0.256 89 A C 0.602 178.208 177.584 0.037 0.000 1.086 89 A CA 0.054 52.176 52.037 0.140 0.000 0.763 89 A CB 0.167 19.336 19.000 0.282 0.000 1.024 89 A HN 0.893 nan 8.150 nan 0.000 0.502 90 L N 2.279 123.403 121.223 -0.165 0.000 2.341 90 L HA 0.147 4.487 4.340 -0.000 0.000 0.214 90 L C -0.255 176.286 176.870 -0.548 0.000 1.115 90 L CA 1.468 55.992 54.840 -0.527 0.000 0.820 90 L CB -0.889 40.516 42.059 -1.089 0.000 0.944 90 L HN 0.725 nan 8.230 nan 0.000 0.452 91 Y N -2.862 117.564 120.300 0.211 0.000 2.625 91 Y HA 0.424 4.974 4.550 -0.000 0.000 0.338 91 Y C -0.180 175.936 175.900 0.360 0.000 1.123 91 Y CA -2.392 55.821 58.100 0.189 0.000 1.046 91 Y CB 0.328 38.776 38.460 -0.020 0.000 1.299 91 Y HN -0.274 nan 8.280 nan 0.000 0.464 92 D N 0.571 121.225 120.400 0.423 0.000 2.372 92 D HA 0.171 4.811 4.640 -0.000 0.000 0.243 92 D C -1.245 175.168 176.300 0.190 0.000 1.121 92 D CA 0.510 54.669 54.000 0.265 0.000 0.898 92 D CB 0.812 41.722 40.800 0.182 0.000 1.202 92 D HN 0.540 nan 8.370 nan 0.000 0.428 93 Y N 0.196 120.254 120.300 -0.403 0.000 2.396 93 Y HA 0.220 4.770 4.550 -0.000 0.000 0.332 93 Y C -0.925 174.736 175.900 -0.398 0.000 1.034 93 Y CA -0.813 56.973 58.100 -0.523 0.000 1.057 93 Y CB 1.402 39.191 38.460 -1.118 0.000 1.220 93 Y HN 0.269 nan 8.280 nan 0.000 0.440 94 E N 4.752 124.475 120.200 -0.795 0.000 2.167 94 E HA 0.637 4.987 4.350 -0.000 0.000 0.284 94 E C -0.453 175.543 176.600 -1.006 0.000 1.016 94 E CA -0.684 55.331 56.400 -0.642 0.000 0.817 94 E CB 0.999 30.491 29.700 -0.348 0.000 1.080 94 E HN 0.877 nan 8.360 nan 0.000 0.397 95 A N 4.390 126.863 122.820 -0.578 0.000 2.603 95 A HA -0.083 4.237 4.320 -0.000 0.000 0.235 95 A C 0.570 178.013 177.584 -0.236 0.000 1.035 95 A CA 0.497 52.361 52.037 -0.288 0.000 0.755 95 A CB 0.117 19.093 19.000 -0.041 0.000 0.954 95 A HN 0.820 nan 8.150 nan 0.000 0.511 96 I N 1.142 121.648 120.570 -0.105 0.000 2.810 96 I HA 0.035 4.205 4.170 -0.000 0.000 0.262 96 I C 1.574 177.642 176.117 -0.081 0.000 1.131 96 I CA 1.631 62.880 61.300 -0.086 0.000 1.453 96 I CB 0.047 38.027 38.000 -0.034 0.000 1.161 96 I HN 0.823 nan 8.210 nan 0.000 0.444 97 T N -2.609 111.898 114.554 -0.078 0.000 2.950 97 T HA 0.257 4.607 4.350 -0.000 0.000 0.288 97 T C 0.868 175.556 174.700 -0.020 0.000 1.035 97 T CA -0.666 61.386 62.100 -0.080 0.000 1.028 97 T CB 1.438 70.216 68.868 -0.149 0.000 1.109 97 T HN 0.064 nan 8.240 nan 0.000 0.514 98 E N 0.617 120.809 120.200 -0.013 0.000 2.265 98 E HA -0.111 4.238 4.350 -0.000 0.000 0.196 98 E C 0.673 177.306 176.600 0.055 0.000 0.996 98 E CA 0.976 57.385 56.400 0.016 0.000 0.832 98 E CB -0.102 29.603 29.700 0.007 0.000 0.756 98 E HN 0.643 nan 8.360 nan 0.000 0.491 99 D N 0.970 121.415 120.400 0.075 0.000 2.340 99 D HA 0.026 4.666 4.640 -0.000 0.000 0.220 99 D C -0.182 176.263 176.300 0.242 0.000 1.039 99 D CA 0.301 54.398 54.000 0.162 0.000 0.866 99 D CB 0.025 40.963 40.800 0.231 0.000 0.913 99 D HN 0.054 nan 8.370 nan 0.000 0.523 100 D N -0.012 120.509 120.400 0.203 0.000 2.283 100 D HA 0.234 4.874 4.640 -0.000 0.000 0.248 100 D C 0.493 176.960 176.300 0.279 0.000 1.072 100 D CA -0.302 53.876 54.000 0.297 0.000 0.929 100 D CB 1.463 42.456 40.800 0.320 0.000 1.182 100 D HN -0.049 nan 8.370 nan 0.000 0.433 101 L N 1.003 122.443 121.223 0.361 0.000 2.350 101 L HA 0.295 4.635 4.340 -0.000 0.000 0.275 101 L C 0.444 177.584 176.870 0.450 0.000 1.099 101 L CA -0.410 54.660 54.840 0.383 0.000 0.808 101 L CB 1.076 43.399 42.059 0.440 0.000 1.149 101 L HN 0.176 nan 8.230 nan 0.000 0.442 102 S N 2.407 118.280 115.700 0.289 0.000 2.541 102 S HA 0.736 5.206 4.470 -0.000 0.000 0.283 102 S C -0.611 174.176 174.600 0.312 0.000 1.196 102 S CA -0.478 57.806 58.200 0.141 0.000 1.062 102 S CB 0.933 64.153 63.200 0.034 0.000 1.009 102 S HN 0.417 nan 8.310 nan 0.000 0.502 103 F N -0.328 119.793 119.950 0.284 0.000 2.685 103 F HA 0.607 5.133 4.527 -0.000 0.000 0.315 103 F C -0.557 175.375 175.800 0.220 0.000 1.126 103 F CA -1.261 56.879 58.000 0.234 0.000 0.950 103 F CB 0.988 40.200 39.000 0.352 0.000 1.360 103 F HN 0.616 nan 8.300 nan 0.000 0.469 104 H N -0.402 118.961 119.070 0.488 0.000 2.529 104 H HA 0.402 4.958 4.556 -0.000 0.000 0.348 104 H C -0.703 174.872 175.328 0.412 0.000 1.152 104 H CA -1.105 55.141 56.048 0.331 0.000 1.202 104 H CB 1.761 31.641 29.762 0.197 0.000 1.562 104 H HN 0.909 nan 8.280 nan 0.000 0.515 105 K N 0.683 121.326 120.400 0.406 0.000 2.578 105 K HA -0.083 4.237 4.320 -0.000 0.000 0.279 105 K C 0.986 177.748 176.600 0.270 0.000 0.983 105 K CA 1.872 58.339 56.287 0.299 0.000 1.078 105 K CB -0.292 32.347 32.500 0.232 0.000 0.852 105 K HN 1.035 nan 8.250 nan 0.000 0.490 106 G N 2.401 111.293 108.800 0.154 0.000 2.217 106 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.246 106 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.246 106 G C 0.039 174.960 174.900 0.036 0.000 0.990 106 G CA 0.355 45.523 45.100 0.113 0.000 0.627 106 G HN 0.723 nan 8.290 nan 0.000 0.522 107 E N 1.032 121.164 120.200 -0.113 0.000 2.392 107 E HA 0.463 4.813 4.350 -0.000 0.000 0.264 107 E C 0.311 176.630 176.600 -0.469 0.000 1.024 107 E CA 0.038 56.205 56.400 -0.389 0.000 0.903 107 E CB 0.321 29.583 29.700 -0.729 0.000 0.963 107 E HN 0.373 nan 8.360 nan 0.000 0.432 108 K N 2.611 122.674 120.400 -0.561 0.000 2.208 108 K HA 0.484 4.804 4.320 -0.000 0.000 0.247 108 K C -1.182 174.961 176.600 -0.763 0.000 0.953 108 K CA -0.608 55.416 56.287 -0.437 0.000 0.837 108 K CB 1.120 33.521 32.500 -0.165 0.000 1.131 108 K HN 0.293 nan 8.250 nan 0.000 0.431 109 F N 0.429 120.378 119.950 -0.002 0.000 2.601 109 F HA 0.235 4.762 4.527 -0.000 0.000 0.309 109 F C -0.174 175.649 175.800 0.038 0.000 1.089 109 F CA -0.910 57.083 58.000 -0.013 0.000 0.940 109 F CB 2.053 41.014 39.000 -0.066 0.000 1.273 109 F HN 0.356 nan 8.300 nan 0.000 0.450 110 Q N 3.047 122.961 119.800 0.190 0.000 2.243 110 Q HA 0.494 4.834 4.340 -0.000 0.000 0.252 110 Q C -1.178 174.848 176.000 0.043 0.000 0.909 110 Q CA -0.678 55.194 55.803 0.114 0.000 0.922 110 Q CB 1.116 29.888 28.738 0.056 0.000 1.215 110 Q HN 0.516 nan 8.270 nan 0.000 0.427 111 I N 5.748 126.274 120.570 -0.074 0.000 2.365 111 I HA 0.054 4.224 4.170 -0.000 0.000 0.291 111 I C 0.745 176.748 176.117 -0.190 0.000 1.004 111 I CA -0.019 61.146 61.300 -0.225 0.000 1.311 111 I CB 1.070 38.750 38.000 -0.533 0.000 1.401 111 I HN 0.872 nan 8.210 nan 0.000 0.491 112 L N 4.336 125.455 121.223 -0.174 0.000 2.357 112 L HA 0.211 4.551 4.340 -0.000 0.000 0.211 112 L C 0.565 177.330 176.870 -0.176 0.000 1.075 112 L CA 0.471 55.225 54.840 -0.142 0.000 0.830 112 L CB -0.035 41.960 42.059 -0.107 0.000 0.996 112 L HN 0.598 nan 8.230 nan 0.000 0.467 113 N N -0.488 118.076 118.700 -0.227 0.000 2.478 113 N HA 0.115 4.855 4.740 -0.000 0.000 0.291 113 N C -0.388 174.882 175.510 -0.401 0.000 1.090 113 N CA 0.048 52.960 53.050 -0.230 0.000 0.911 113 N CB 1.874 40.298 38.487 -0.104 0.000 1.546 113 N HN -0.058 nan 8.380 nan 0.000 0.500 114 S N 0.732 116.087 115.700 -0.576 0.000 2.855 114 S HA 0.246 4.716 4.470 -0.000 0.000 0.249 114 S C 0.051 174.362 174.600 -0.481 0.000 1.033 114 S CA -0.355 57.142 58.200 -1.173 0.000 1.038 114 S CB -0.508 61.783 63.200 -1.514 0.000 0.960 114 S HN 0.518 nan 8.310 nan 0.000 0.548 115 S N 0.766 116.366 115.700 -0.168 0.000 2.681 115 S HA 0.690 5.160 4.470 -0.000 0.000 0.299 115 S C 0.177 174.836 174.600 0.097 0.000 1.113 115 S CA -0.197 57.994 58.200 -0.015 0.000 1.013 115 S CB 1.198 64.382 63.200 -0.026 0.000 1.076 115 S HN 0.384 nan 8.310 nan 0.000 0.534 116 E N -0.575 119.683 120.200 0.096 0.000 4.129 116 E HA -0.147 4.203 4.350 -0.000 0.000 0.354 116 E C 0.568 177.251 176.600 0.139 0.000 0.673 116 E CA 0.834 57.297 56.400 0.105 0.000 1.347 116 E CB -1.757 28.002 29.700 0.098 0.000 1.722 116 E HN 1.493 nan 8.360 nan 0.000 0.410 117 G N -0.067 108.845 108.800 0.186 0.000 2.240 117 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.199 117 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.199 117 G C -0.880 174.143 174.900 0.205 0.000 1.342 117 G CA -0.077 45.123 45.100 0.167 0.000 1.145 117 G HN -0.018 nan 8.290 nan 0.000 0.477 118 D N -0.103 120.301 120.400 0.006 0.000 2.369 118 D HA 0.188 4.828 4.640 -0.000 0.000 0.211 118 D C -0.135 175.802 176.300 -0.606 0.000 1.077 118 D CA 0.162 53.942 54.000 -0.367 0.000 0.842 118 D CB 0.168 40.696 40.800 -0.452 0.000 0.947 118 D HN 0.297 nan 8.370 nan 0.000 0.509 119 W N 1.105 122.413 121.300 0.013 0.000 2.295 119 W HA 0.268 4.927 4.660 -0.001 0.000 0.333 119 W C -0.246 176.507 176.519 0.389 0.000 0.990 119 W CA -1.009 56.375 57.345 0.065 0.000 1.453 119 W CB 0.497 29.917 29.460 -0.066 0.000 1.263 119 W HN -0.215 nan 8.180 nan 0.000 0.380 120 W N 2.104 123.530 121.300 0.209 0.000 2.448 120 W HA 0.357 5.018 4.660 0.001 0.000 0.339 120 W C 0.083 176.641 176.519 0.064 0.000 1.124 120 W CA -1.890 55.503 57.345 0.080 0.000 1.262 120 W CB 0.785 30.152 29.460 -0.154 0.000 1.251 120 W HN 0.156 nan 8.180 nan 0.000 0.597 121 E N 1.109 121.359 120.200 0.084 0.000 2.175 121 E HA 0.628 4.978 4.350 -0.000 0.000 0.278 121 E C -0.875 175.630 176.600 -0.158 0.000 0.969 121 E CA -0.286 55.967 56.400 -0.245 0.000 0.796 121 E CB 1.174 30.607 29.700 -0.445 0.000 1.104 121 E HN 0.448 nan 8.360 nan 0.000 0.395 122 A N 4.371 127.101 122.820 -0.150 0.000 2.566 122 A HA 0.655 4.975 4.320 -0.000 0.000 0.292 122 A C -1.227 176.369 177.584 0.020 0.000 1.112 122 A CA -0.771 51.217 52.037 -0.081 0.000 0.707 122 A CB 1.750 20.632 19.000 -0.197 0.000 1.302 122 A HN 0.649 nan 8.150 nan 0.000 0.409 123 R N 0.809 121.377 120.500 0.113 0.000 2.513 123 R HA 0.551 4.891 4.340 -0.000 0.000 0.301 123 R C -0.569 175.867 176.300 0.227 0.000 0.968 123 R CA -0.138 56.044 56.100 0.136 0.000 0.872 123 R CB 1.673 32.007 30.300 0.057 0.000 1.177 123 R HN 0.842 nan 8.270 nan 0.000 0.444 124 S N 3.639 119.461 115.700 0.202 0.000 2.531 124 S HA 0.095 4.565 4.470 -0.000 0.000 0.279 124 S C 1.061 175.618 174.600 -0.072 0.000 1.305 124 S CA -0.570 57.620 58.200 -0.017 0.000 1.058 124 S CB 0.690 63.897 63.200 0.011 0.000 0.899 124 S HN 0.599 nan 8.310 nan 0.000 0.493 125 L N 5.181 126.302 121.223 -0.170 0.000 2.313 125 L HA 0.081 4.421 4.340 -0.000 0.000 0.214 125 L C 2.604 179.431 176.870 -0.070 0.000 1.119 125 L CA 1.461 56.245 54.840 -0.093 0.000 0.809 125 L CB -1.210 40.794 42.059 -0.093 0.000 0.933 125 L HN 0.724 nan 8.230 nan 0.000 0.449 126 T N -1.120 113.377 114.554 -0.094 0.000 2.643 126 T HA -0.157 4.193 4.350 -0.000 0.000 0.264 126 T C 1.688 176.396 174.700 0.013 0.000 1.045 126 T CA 2.103 64.191 62.100 -0.019 0.000 1.155 126 T CB -0.236 68.648 68.868 0.027 0.000 0.863 126 T HN 0.516 nan 8.240 nan 0.000 0.420 127 T N -1.986 112.581 114.554 0.023 0.000 3.001 127 T HA 0.439 4.789 4.350 -0.000 0.000 0.251 127 T C 1.802 176.525 174.700 0.038 0.000 1.040 127 T CA 0.860 62.987 62.100 0.044 0.000 0.985 127 T CB 0.217 69.129 68.868 0.074 0.000 1.011 127 T HN 0.543 nan 8.240 nan 0.000 0.509 128 G N 1.562 110.379 108.800 0.029 0.000 2.189 128 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.267 128 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.267 128 G C -0.098 174.830 174.900 0.047 0.000 0.975 128 G CA 0.456 45.574 45.100 0.030 0.000 0.644 128 G HN 0.882 nan 8.290 nan 0.000 0.537 129 E N 1.357 121.598 120.200 0.068 0.000 2.384 129 E HA 0.443 4.793 4.350 -0.000 0.000 0.266 129 E C 0.715 177.369 176.600 0.090 0.000 1.012 129 E CA 0.423 56.872 56.400 0.081 0.000 0.901 129 E CB 0.348 30.111 29.700 0.105 0.000 0.967 129 E HN 0.409 nan 8.360 nan 0.000 0.435 130 T N 1.477 116.066 114.554 0.059 0.000 2.855 130 T HA 0.783 5.133 4.350 -0.000 0.000 0.281 130 T C 0.063 174.769 174.700 0.010 0.000 1.007 130 T CA 0.112 62.230 62.100 0.030 0.000 1.009 130 T CB 1.670 70.534 68.868 -0.006 0.000 0.983 130 T HN 0.618 nan 8.240 nan 0.000 0.455 131 G N 1.262 110.038 108.800 -0.041 0.000 2.321 131 G HA2 0.415 4.375 3.960 -0.000 0.000 0.296 131 G HA3 0.415 4.375 3.960 -0.000 0.000 0.296 131 G C -2.096 172.722 174.900 -0.137 0.000 1.287 131 G CA -0.996 44.064 45.100 -0.066 0.000 0.846 131 G HN 0.692 nan 8.290 nan 0.000 0.508 132 Y N 0.033 120.415 120.300 0.137 0.000 2.301 132 Y HA 0.655 5.205 4.550 -0.001 0.000 0.325 132 Y C 1.112 177.151 175.900 0.232 0.000 1.203 132 Y CA 0.002 58.219 58.100 0.196 0.000 1.255 132 Y CB 1.408 40.001 38.460 0.222 0.000 1.232 132 Y HN 0.617 nan 8.280 nan 0.000 0.501 133 I N 1.300 122.060 120.570 0.317 0.000 2.769 133 I HA 0.615 4.785 4.170 -0.000 0.000 0.298 133 I C -3.047 172.887 176.117 -0.305 0.000 1.128 133 I CA -2.919 58.384 61.300 0.006 0.000 1.031 133 I CB 2.813 40.601 38.000 -0.353 0.000 1.235 133 I HN 0.243 nan 8.210 nan 0.000 0.423 134 P HA 0.111 nan 4.420 nan 0.000 0.282 134 P C 0.639 177.448 177.300 -0.817 0.000 1.262 134 P CA -0.183 62.146 63.100 -1.285 0.000 0.773 134 P CB 1.562 32.404 31.700 -1.431 0.000 0.879 135 S N 3.014 118.091 115.700 -1.038 0.000 2.419 135 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 135 S C 1.346 175.536 174.600 -0.684 0.000 1.016 135 S CA 1.030 58.455 58.200 -1.292 0.000 0.974 135 S CB -1.056 60.817 63.200 -2.211 0.000 0.786 135 S HN 0.549 nan 8.310 nan 0.000 0.492 136 N N 0.089 118.548 118.700 -0.402 0.000 2.521 136 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 136 N C 0.462 175.997 175.510 0.041 0.000 1.146 136 N CA 0.427 53.390 53.050 -0.146 0.000 0.893 136 N CB -0.621 37.809 38.487 -0.094 0.000 0.975 136 N HN 0.498 nan 8.380 nan 0.000 0.451 137 Y N 0.799 120.993 120.300 -0.175 0.000 2.457 137 Y HA 0.238 4.788 4.550 -0.000 0.000 0.263 137 Y C 1.011 176.838 175.900 -0.122 0.000 1.164 137 Y CA -0.632 57.465 58.100 -0.006 0.000 1.274 137 Y CB 0.327 38.893 38.460 0.176 0.000 1.097 137 Y HN -0.010 nan 8.280 nan 0.000 0.523 138 V N -2.721 117.167 119.914 -0.044 0.000 3.040 138 V HA 1.021 5.141 4.120 -0.000 0.000 0.312 138 V C -0.621 175.537 176.094 0.107 0.000 1.115 138 V CA -1.483 60.833 62.300 0.026 0.000 0.998 138 V CB 1.507 33.366 31.823 0.059 0.000 1.042 138 V HN -0.092 nan 8.190 nan 0.000 0.433 139 A N 2.448 125.338 122.820 0.118 0.000 2.539 139 A HA 1.019 5.338 4.320 -0.000 0.000 0.296 139 A C -3.225 174.117 177.584 -0.403 0.000 1.073 139 A CA -1.896 50.115 52.037 -0.043 0.000 0.700 139 A CB 2.015 20.956 19.000 -0.098 0.000 1.296 139 A HN 0.725 nan 8.150 nan 0.000 0.405 140 P HA 0.321 nan 4.420 nan 0.000 0.271 140 P C -0.534 176.473 177.300 -0.488 0.000 1.216 140 P CA -0.090 62.326 63.100 -1.140 0.000 0.776 140 P CB 0.802 31.997 31.700 -0.841 0.000 0.881 141 V N 3.625 123.319 119.914 -0.367 0.000 2.432 141 V HA 0.107 4.227 4.120 -0.000 0.000 0.275 141 V C 0.745 176.754 176.094 -0.140 0.000 1.043 141 V CA -0.370 61.825 62.300 -0.176 0.000 0.925 141 V CB 0.485 32.248 31.823 -0.101 0.000 0.985 141 V HN 0.646 nan 8.190 nan 0.000 0.466 142 D N 0.000 120.338 120.400 -0.104 0.000 0.000 142 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 142 D CA 0.000 53.953 54.000 -0.078 0.000 0.000 142 D CB 0.000 40.764 40.800 -0.059 0.000 0.000 142 D HN 0.000 nan 8.370 nan 0.000 0.000