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 3no7_1_B DATA FIRST_RESID 70 DATA SEQUENCE KMTVTVGEER RARLRTAYTL THLQEGHRTF SGFIAAALDA EVQRLEQRYN DATA SEQUENCE EGRRFENAE 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 70 K HA 0.000 nan 4.320 nan 0.000 0.191 70 K C 0.000 176.593 176.600 -0.012 0.000 0.988 70 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 70 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 71 M N 0.853 120.446 119.600 -0.011 0.000 2.306 71 M HA 0.040 4.521 4.480 0.002 0.000 0.292 71 M C 0.423 176.714 176.300 -0.016 0.000 1.018 71 M CA 0.199 55.492 55.300 -0.013 0.000 1.007 71 M CB 1.254 33.848 32.600 -0.010 0.000 1.510 71 M HN 0.741 nan 8.290 nan 0.000 0.537 72 T N -0.786 113.760 114.554 -0.014 0.000 2.930 72 T HA 0.701 5.052 4.350 0.002 0.000 0.290 72 T C -0.304 174.385 174.700 -0.018 0.000 1.052 72 T CA -0.799 61.293 62.100 -0.013 0.000 1.017 72 T CB 2.241 71.107 68.868 -0.003 0.000 1.137 72 T HN 0.019 nan 8.240 nan 0.000 0.511 73 V N -1.120 118.782 119.914 -0.020 0.000 2.769 73 V HA 0.750 4.871 4.120 0.002 0.000 0.312 73 V C -0.037 176.052 176.094 -0.008 0.000 1.061 73 V CA -0.838 61.450 62.300 -0.020 0.000 0.931 73 V CB 1.338 33.142 31.823 -0.032 0.000 1.010 73 V HN 1.050 nan 8.190 nan 0.000 0.433 74 T N 3.211 117.762 114.554 -0.006 0.000 2.851 74 T HA 0.445 4.796 4.350 0.002 0.000 0.298 74 T C 0.979 175.681 174.700 0.005 0.000 0.977 74 T CA 0.388 62.489 62.100 0.002 0.000 1.126 74 T CB 1.346 70.214 68.868 -0.000 0.000 0.916 74 T HN 1.380 nan 8.240 nan 0.000 0.529 75 V N -0.123 119.801 119.914 0.016 0.000 3.480 75 V HA 0.673 4.794 4.120 0.002 0.000 0.263 75 V C 0.750 176.860 176.094 0.026 0.000 1.442 75 V CA 0.488 62.801 62.300 0.022 0.000 1.053 75 V CB -0.757 31.089 31.823 0.037 0.000 0.846 75 V HN 1.302 nan 8.190 nan 0.000 0.440 76 G N 1.081 109.896 108.800 0.024 0.000 2.690 76 G HA2 -0.186 3.775 3.960 0.002 0.000 0.686 76 G HA3 -0.186 3.775 3.960 0.002 0.000 0.686 76 G C 0.217 175.134 174.900 0.028 0.000 1.277 76 G CA 0.326 45.439 45.100 0.022 0.000 0.799 76 G HN 0.571 nan 8.290 nan 0.000 0.613 77 E N -0.163 120.050 120.200 0.021 0.000 2.051 77 E HA -0.162 4.189 4.350 0.002 0.000 0.192 77 E C 2.067 178.683 176.600 0.025 0.000 0.991 77 E CA 1.640 58.052 56.400 0.020 0.000 0.799 77 E CB -0.051 29.656 29.700 0.012 0.000 0.748 77 E HN 0.524 nan 8.360 nan 0.000 0.449 78 E N 0.427 120.643 120.200 0.026 0.000 2.072 78 E HA -0.183 4.168 4.350 0.002 0.000 0.191 78 E C 2.117 178.744 176.600 0.045 0.000 0.985 78 E CA 0.796 57.215 56.400 0.031 0.000 0.801 78 E CB -0.314 29.401 29.700 0.026 0.000 0.750 78 E HN 0.266 nan 8.360 nan 0.000 0.452 79 R N 0.959 121.489 120.500 0.050 0.000 2.075 79 R HA -0.055 4.286 4.340 0.002 0.000 0.232 79 R C 2.433 178.792 176.300 0.098 0.000 1.126 79 R CA 1.243 57.383 56.100 0.068 0.000 0.963 79 R CB -0.054 30.279 30.300 0.056 0.000 0.858 79 R HN -0.019 nan 8.270 nan 0.000 0.435 80 R N 0.035 120.589 120.500 0.090 0.000 2.091 80 R HA -0.134 4.207 4.340 0.002 0.000 0.238 80 R C 2.069 178.428 176.300 0.100 0.000 1.136 80 R CA 1.627 57.800 56.100 0.121 0.000 0.959 80 R CB -0.307 30.043 30.300 0.083 0.000 0.856 80 R HN 0.337 nan 8.270 nan 0.000 0.437 81 A N 1.010 123.864 122.820 0.057 0.000 1.902 81 A HA -0.149 4.173 4.320 0.002 0.000 0.217 81 A C 2.138 179.763 177.584 0.069 0.000 1.181 81 A CA 1.306 53.364 52.037 0.036 0.000 0.623 81 A CB -0.405 18.608 19.000 0.022 0.000 0.818 81 A HN 0.347 nan 8.150 nan 0.000 0.443 82 R N -0.649 119.905 120.500 0.091 0.000 2.096 82 R HA -0.040 4.301 4.340 0.002 0.000 0.235 82 R C 2.030 178.436 176.300 0.177 0.000 1.127 82 R CA 1.383 57.549 56.100 0.110 0.000 0.968 82 R CB -0.517 29.842 30.300 0.099 0.000 0.861 82 R HN 0.502 nan 8.270 nan 0.000 0.440 83 L N 0.169 121.543 121.223 0.251 0.000 2.056 83 L HA -0.148 4.193 4.340 0.002 0.000 0.207 83 L C 2.719 179.904 176.870 0.525 0.000 1.078 83 L CA 1.258 56.369 54.840 0.452 0.000 0.749 83 L CB -0.354 42.016 42.059 0.518 0.000 0.901 83 L HN 0.120 nan 8.230 nan 0.000 0.433 84 R N -0.565 120.114 120.500 0.298 0.000 2.081 84 R HA -0.129 4.212 4.340 0.002 0.000 0.235 84 R C 2.259 178.640 176.300 0.134 0.000 1.131 84 R CA 1.944 58.085 56.100 0.069 0.000 0.960 84 R CB -0.774 29.399 30.300 -0.212 0.000 0.856 84 R HN 0.369 nan 8.270 nan 0.000 0.436 85 T N 1.025 115.638 114.554 0.099 0.000 2.708 85 T HA -0.129 4.222 4.350 0.002 0.000 0.266 85 T C 1.929 176.666 174.700 0.062 0.000 1.037 85 T CA 1.521 63.661 62.100 0.067 0.000 1.146 85 T CB -0.247 68.651 68.868 0.051 0.000 0.865 85 T HN 0.377 nan 8.240 nan 0.000 0.435 86 A N 0.645 123.516 122.820 0.085 0.000 1.902 86 A HA -0.113 4.208 4.320 0.002 0.000 0.217 86 A C 2.096 179.623 177.584 -0.094 0.000 1.181 86 A CA 1.761 53.815 52.037 0.029 0.000 0.623 86 A CB -1.097 17.964 19.000 0.102 0.000 0.818 86 A HN 0.610 nan 8.150 nan 0.000 0.443 87 Y N 1.326 121.451 120.300 -0.293 0.000 2.097 87 Y HA -0.231 4.321 4.550 0.003 0.000 0.282 87 Y C 2.600 178.477 175.900 -0.039 0.000 1.152 87 Y CA 2.495 60.342 58.100 -0.422 0.000 1.136 87 Y CB -0.925 37.395 38.460 -0.232 0.000 0.975 87 Y HN 0.294 nan 8.280 nan 0.000 0.498 88 T N 1.273 115.790 114.554 -0.062 0.000 2.759 88 T HA -0.193 4.158 4.350 0.002 0.000 0.269 88 T C 1.788 176.449 174.700 -0.065 0.000 1.042 88 T CA 1.957 64.020 62.100 -0.062 0.000 1.140 88 T CB -0.456 68.430 68.868 0.030 0.000 0.864 88 T HN 0.353 nan 8.240 nan 0.000 0.455 89 L N 0.921 122.091 121.223 -0.089 0.000 2.558 89 L HA 0.144 4.485 4.340 0.002 0.000 0.225 89 L C 2.193 178.969 176.870 -0.157 0.000 1.128 89 L CA 0.942 55.722 54.840 -0.100 0.000 0.868 89 L CB -0.191 41.836 42.059 -0.055 0.000 1.006 89 L HN 0.404 nan 8.230 nan 0.000 0.454 90 T N -6.276 108.154 114.554 -0.208 0.000 3.130 90 T HA 0.013 4.364 4.350 0.002 0.000 0.288 90 T C 1.463 176.016 174.700 -0.245 0.000 0.936 90 T CA 0.197 62.179 62.100 -0.195 0.000 0.897 90 T CB -0.185 68.624 68.868 -0.098 0.000 1.178 90 T HN 0.399 nan 8.240 nan 0.000 0.543 91 H N 1.318 120.199 119.070 -0.314 0.000 2.387 91 H HA 0.154 4.712 4.556 0.004 0.000 0.299 91 H C 2.058 177.302 175.328 -0.140 0.000 1.090 91 H CA 1.327 57.215 56.048 -0.267 0.000 1.332 91 H CB -0.597 28.770 29.762 -0.659 0.000 1.386 91 H HN 0.287 nan 8.280 nan 0.000 0.516 92 L N 1.214 122.057 121.223 -0.633 0.000 2.005 92 L HA -0.184 4.157 4.340 0.002 0.000 0.207 92 L C 2.531 179.299 176.870 -0.171 0.000 1.072 92 L CA 2.126 56.786 54.840 -0.300 0.000 0.744 92 L CB -0.815 41.035 42.059 -0.349 0.000 0.895 92 L HN 0.639 nan 8.230 nan 0.000 0.433 93 Q N -1.249 118.442 119.800 -0.182 0.000 2.297 93 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 93 Q C 1.308 177.244 176.000 -0.107 0.000 0.962 93 Q CA 1.213 56.945 55.803 -0.118 0.000 0.879 93 Q CB -0.484 28.195 28.738 -0.099 0.000 0.947 93 Q HN 0.566 nan 8.270 nan 0.000 0.462 94 E N 0.686 120.811 120.200 -0.125 0.000 2.478 94 E HA 0.080 4.431 4.350 0.002 0.000 0.194 94 E C 0.618 176.974 176.600 -0.407 0.000 1.045 94 E CA 0.703 57.004 56.400 -0.164 0.000 0.868 94 E CB 0.276 29.966 29.700 -0.017 0.000 0.885 94 E HN 0.632 nan 8.360 nan 0.000 0.505 95 G N 2.381 111.014 108.800 -0.279 0.000 2.182 95 G HA2 -0.205 3.756 3.960 0.002 0.000 0.248 95 G HA3 -0.205 3.756 3.960 0.002 0.000 0.248 95 G C -0.183 174.582 174.900 -0.224 0.000 1.042 95 G CA 0.018 44.982 45.100 -0.227 0.000 0.775 95 G HN 0.273 nan 8.290 nan 0.000 0.501 96 H N -0.679 118.509 119.070 0.197 0.000 2.505 96 H HA 0.433 4.990 4.556 0.002 0.000 0.338 96 H C 1.153 176.656 175.328 0.291 0.000 1.057 96 H CA -0.800 55.408 56.048 0.267 0.000 1.202 96 H CB 1.223 31.230 29.762 0.409 0.000 1.466 96 H HN 0.259 nan 8.280 nan 0.000 0.499 97 R N 0.823 121.519 120.500 0.326 0.000 2.254 97 R HA 0.049 4.390 4.340 0.002 0.000 0.195 97 R C 0.297 176.733 176.300 0.226 0.000 0.957 97 R CA 0.593 56.828 56.100 0.226 0.000 1.024 97 R CB 0.514 30.902 30.300 0.148 0.000 0.952 97 R HN 0.622 nan 8.270 nan 0.000 0.484 98 T N -3.845 110.865 114.554 0.260 0.000 2.906 98 T HA 0.210 4.561 4.350 0.002 0.000 0.295 98 T C 0.341 175.015 174.700 -0.043 0.000 1.061 98 T CA -0.858 61.330 62.100 0.147 0.000 1.000 98 T CB 1.525 70.435 68.868 0.071 0.000 1.103 98 T HN -0.040 nan 8.240 nan 0.000 0.486 99 F N 2.141 121.751 119.950 -0.566 0.000 2.126 99 F HA -0.039 4.488 4.527 -0.001 0.000 0.299 99 F C 2.464 178.087 175.800 -0.295 0.000 1.096 99 F CA 2.025 59.505 58.000 -0.868 0.000 1.255 99 F CB -0.690 37.914 39.000 -0.661 0.000 0.997 99 F HN 0.623 nan 8.300 nan 0.000 0.479 100 S N 0.114 115.692 115.700 -0.202 0.000 2.399 100 S HA -0.102 4.369 4.470 0.002 0.000 0.231 100 S C 2.317 176.782 174.600 -0.225 0.000 1.022 100 S CA 1.024 59.084 58.200 -0.232 0.000 0.983 100 S CB -1.147 62.006 63.200 -0.079 0.000 0.803 100 S HN 0.614 nan 8.310 nan 0.000 0.480 101 G N 0.953 109.681 108.800 -0.120 0.000 2.402 101 G HA2 -0.200 3.761 3.960 0.002 0.000 0.216 101 G HA3 -0.200 3.761 3.960 0.002 0.000 0.216 101 G C 1.222 176.003 174.900 -0.198 0.000 1.162 101 G CA 0.701 45.765 45.100 -0.061 0.000 0.777 101 G HN 0.523 nan 8.290 nan 0.000 0.539 102 F N 1.651 121.323 119.950 -0.462 0.000 2.095 102 F HA -0.078 4.449 4.527 0.000 0.000 0.298 102 F C 2.349 177.814 175.800 -0.558 0.000 1.104 102 F CA 0.947 58.485 58.000 -0.770 0.000 1.232 102 F CB -0.211 38.568 39.000 -0.367 0.000 0.987 102 F HN 0.020 nan 8.300 nan 0.000 0.475 103 I N 1.184 121.209 120.570 -0.910 0.000 2.163 103 I HA -0.278 3.893 4.170 0.002 0.000 0.243 103 I C 2.796 178.592 176.117 -0.536 0.000 1.085 103 I CA 1.527 62.306 61.300 -0.868 0.000 1.347 103 I CB -2.149 35.416 38.000 -0.725 0.000 1.044 103 I HN 0.313 nan 8.210 nan 0.000 0.408 104 A N 0.842 123.437 122.820 -0.376 0.000 1.902 104 A HA -0.142 4.179 4.320 0.002 0.000 0.217 104 A C 2.571 180.036 177.584 -0.198 0.000 1.181 104 A CA 2.156 54.057 52.037 -0.226 0.000 0.623 104 A CB -0.811 18.102 19.000 -0.145 0.000 0.818 104 A HN 0.429 nan 8.150 nan 0.000 0.443 105 A N -0.258 122.428 122.820 -0.223 0.000 1.898 105 A HA 0.193 4.514 4.320 0.002 0.000 0.216 105 A C 2.509 180.008 177.584 -0.141 0.000 1.181 105 A CA 2.026 53.994 52.037 -0.114 0.000 0.620 105 A CB -1.008 18.001 19.000 0.015 0.000 0.819 105 A HN 1.050 nan 8.150 nan 0.000 0.442 106 A N -0.237 122.401 122.820 -0.303 0.000 1.877 106 A HA -0.053 4.268 4.320 0.002 0.000 0.216 106 A C 2.174 179.657 177.584 -0.169 0.000 1.186 106 A CA 1.576 53.457 52.037 -0.260 0.000 0.620 106 A CB -0.592 18.120 19.000 -0.479 0.000 0.822 106 A HN 0.468 nan 8.150 nan 0.000 0.443 107 L N -0.753 120.355 121.223 -0.192 0.000 2.109 107 L HA -0.127 4.214 4.340 0.002 0.000 0.207 107 L C 1.966 178.799 176.870 -0.062 0.000 1.086 107 L CA 1.132 55.901 54.840 -0.118 0.000 0.760 107 L CB -0.564 41.417 42.059 -0.131 0.000 0.910 107 L HN 0.264 nan 8.230 nan 0.000 0.437 108 D N 0.376 120.738 120.400 -0.063 0.000 2.144 108 D HA -0.141 4.501 4.640 0.002 0.000 0.199 108 D C 2.227 178.524 176.300 -0.006 0.000 0.984 108 D CA 1.412 55.398 54.000 -0.024 0.000 0.834 108 D CB 0.018 40.804 40.800 -0.024 0.000 0.955 108 D HN 0.291 nan 8.370 nan 0.000 0.465 109 A N 0.691 123.504 122.820 -0.013 0.000 1.930 109 A HA -0.180 4.141 4.320 0.002 0.000 0.217 109 A C 2.117 179.711 177.584 0.016 0.000 1.175 109 A CA 1.669 53.709 52.037 0.006 0.000 0.627 109 A CB -0.375 18.632 19.000 0.011 0.000 0.815 109 A HN 0.123 nan 8.150 nan 0.000 0.443 110 E N 0.079 120.286 120.200 0.011 0.000 2.072 110 E HA -0.103 4.248 4.350 0.002 0.000 0.191 110 E C 1.792 178.440 176.600 0.079 0.000 0.985 110 E CA 1.558 57.980 56.400 0.036 0.000 0.801 110 E CB -0.447 29.264 29.700 0.018 0.000 0.750 110 E HN 0.227 nan 8.360 nan 0.000 0.452 111 V N 0.966 120.929 119.914 0.082 0.000 2.343 111 V HA -0.282 3.839 4.120 0.002 0.000 0.247 111 V C 2.626 178.793 176.094 0.122 0.000 1.051 111 V CA 2.270 64.665 62.300 0.159 0.000 1.036 111 V CB -0.690 31.216 31.823 0.138 0.000 0.654 111 V HN 0.414 nan 8.190 nan 0.000 0.451 112 Q N 0.095 119.921 119.800 0.043 0.000 2.084 112 Q HA -0.255 4.086 4.340 0.002 0.000 0.202 112 Q C 2.478 178.479 176.000 0.002 0.000 0.978 112 Q CA 1.921 57.720 55.803 -0.007 0.000 0.844 112 Q CB -0.174 28.558 28.738 -0.010 0.000 0.898 112 Q HN 0.554 nan 8.270 nan 0.000 0.426 113 R N -0.035 120.485 120.500 0.033 0.000 2.091 113 R HA -0.145 4.196 4.340 0.002 0.000 0.238 113 R C 2.269 178.610 176.300 0.067 0.000 1.136 113 R CA 1.504 57.623 56.100 0.033 0.000 0.959 113 R CB -0.239 30.085 30.300 0.041 0.000 0.856 113 R HN 0.348 nan 8.270 nan 0.000 0.437 114 L N 0.304 121.631 121.223 0.174 0.000 2.093 114 L HA -0.140 4.201 4.340 0.002 0.000 0.208 114 L C 2.299 179.385 176.870 0.360 0.000 1.085 114 L CA 1.440 56.504 54.840 0.373 0.000 0.755 114 L CB -0.400 41.967 42.059 0.513 0.000 0.904 114 L HN 0.274 nan 8.230 nan 0.000 0.435 115 E N -0.108 120.100 120.200 0.013 0.000 2.085 115 E HA -0.281 4.070 4.350 0.002 0.000 0.194 115 E C 2.260 178.767 176.600 -0.156 0.000 0.994 115 E CA 1.331 57.492 56.400 -0.398 0.000 0.801 115 E CB -0.096 29.310 29.700 -0.490 0.000 0.743 115 E HN 0.541 nan 8.360 nan 0.000 0.453 116 Q N 0.153 119.899 119.800 -0.091 0.000 2.084 116 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 116 Q C 2.271 178.211 176.000 -0.101 0.000 0.978 116 Q CA 1.275 57.029 55.803 -0.082 0.000 0.844 116 Q CB -0.126 28.573 28.738 -0.065 0.000 0.898 116 Q HN 0.114 nan 8.270 nan 0.000 0.426 117 R N -0.600 119.813 120.500 -0.145 0.000 2.073 117 R HA -0.134 4.207 4.340 0.002 0.000 0.229 117 R C 0.986 177.034 176.300 -0.420 0.000 1.120 117 R CA 1.363 57.244 56.100 -0.364 0.000 0.967 117 R CB 0.152 30.088 30.300 -0.606 0.000 0.862 117 R HN 0.262 nan 8.270 nan 0.000 0.436 118 Y N -2.124 118.230 120.300 0.091 0.000 2.444 118 Y HA 0.295 4.846 4.550 0.002 0.000 0.252 118 Y C 0.737 176.707 175.900 0.117 0.000 1.091 118 Y CA -0.211 57.964 58.100 0.125 0.000 1.276 118 Y CB 0.609 39.188 38.460 0.200 0.000 1.170 118 Y HN 0.058 nan 8.280 nan 0.000 0.517 119 N N 0.226 119.022 118.700 0.161 0.000 2.305 119 N HA 0.095 4.836 4.740 0.002 0.000 0.248 119 N C -0.702 174.789 175.510 -0.031 0.000 1.290 119 N CA 0.109 53.194 53.050 0.058 0.000 0.873 119 N CB 0.018 38.471 38.487 -0.056 0.000 1.261 119 N HN -0.005 nan 8.380 nan 0.000 0.504 120 E N -0.890 119.295 120.200 -0.025 0.000 2.539 120 E HA -0.208 4.143 4.350 0.002 0.000 0.253 120 E C 0.944 177.505 176.600 -0.065 0.000 1.145 120 E CA 1.089 57.465 56.400 -0.040 0.000 0.738 120 E CB -1.754 27.933 29.700 -0.021 0.000 1.308 120 E HN 0.485 nan 8.360 nan 0.000 0.409 121 G N -1.057 107.684 108.800 -0.099 0.000 2.179 121 G HA2 -0.417 3.544 3.960 0.002 0.000 0.260 121 G HA3 -0.417 3.544 3.960 0.002 0.000 0.260 121 G C 0.347 175.161 174.900 -0.143 0.000 0.977 121 G CA 0.350 45.381 45.100 -0.115 0.000 0.641 121 G HN 0.343 nan 8.290 nan 0.000 0.533 122 R N 0.337 120.743 120.500 -0.156 0.000 2.500 122 R HA 0.515 4.856 4.340 0.002 0.000 0.275 122 R C 0.839 176.986 176.300 -0.254 0.000 1.051 122 R CA -0.779 55.231 56.100 -0.149 0.000 1.088 122 R CB 0.595 30.840 30.300 -0.091 0.000 1.063 122 R HN 0.307 nan 8.270 nan 0.000 0.511 123 R N 1.413 121.807 120.500 -0.176 0.000 2.638 123 R HA -0.039 4.302 4.340 0.002 0.000 0.268 123 R C -0.350 175.866 176.300 -0.139 0.000 1.006 123 R CA 0.297 56.295 56.100 -0.170 0.000 1.088 123 R CB 0.114 30.381 30.300 -0.054 0.000 0.950 123 R HN 0.296 nan 8.270 nan 0.000 0.419 124 F N 1.485 121.442 119.950 0.012 0.000 2.459 124 F HA 0.102 4.630 4.527 0.001 0.000 0.346 124 F C 0.808 176.610 175.800 0.003 0.000 1.128 124 F CA 0.173 58.179 58.000 0.010 0.000 1.268 124 F CB 0.624 39.628 39.000 0.008 0.000 1.161 124 F HN 0.393 nan 8.300 nan 0.000 0.583 125 E N 1.490 121.823 120.200 0.222 0.000 2.248 125 E HA 0.262 4.613 4.350 0.002 0.000 0.267 125 E C -0.982 175.663 176.600 0.076 0.000 0.877 125 E CA -1.185 55.282 56.400 0.112 0.000 0.759 125 E CB 1.320 31.065 29.700 0.074 0.000 1.182 125 E HN 0.401 nan 8.360 nan 0.000 0.418 126 N N 1.271 119.995 118.700 0.041 0.000 2.454 126 N HA 0.060 4.801 4.740 0.002 0.000 0.254 126 N C -0.319 175.197 175.510 0.010 0.000 1.228 126 N CA 0.096 53.152 53.050 0.011 0.000 0.900 126 N CB 0.681 39.169 38.487 0.002 0.000 1.089 126 N HN 0.577 nan 8.380 nan 0.000 0.449 127 A N 1.917 124.736 122.820 -0.002 0.000 2.498 127 A HA 0.115 4.436 4.320 0.002 0.000 0.239 127 A C 0.544 178.127 177.584 -0.001 0.000 1.068 127 A CA 0.214 52.250 52.037 -0.001 0.000 0.766 127 A CB 0.293 19.287 19.000 -0.010 0.000 1.003 127 A HN 0.588 nan 8.150 nan 0.000 0.497 128 E N 0.000 120.201 120.200 0.002 0.000 0.000 128 E HA 0.000 4.351 4.350 0.002 0.000 0.000 128 E CA 0.000 56.401 56.400 0.001 0.000 0.000 128 E CB 0.000 29.702 29.700 0.004 0.000 0.000 128 E HN 0.000 nan 8.360 nan 0.000 0.000