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 2q6q_1_A DATA FIRST_RESID 67 DATA SEQUENCE QQNKELNFKL REKQNEIFEL KKIAETLRSK LEKYVDITKK LEDQNLNLQI DATA SEQUENCE KISDLEKKLS DA 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 67 Q HA 0.000 nan 4.340 nan 0.000 0.214 67 Q C 0.000 176.001 176.000 0.001 0.000 1.003 67 Q CA 0.000 55.801 55.803 -0.002 0.000 1.022 67 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 68 Q N 1.012 120.815 119.800 0.006 0.000 1.984 68 Q HA 0.025 4.374 4.340 0.016 0.000 0.196 68 Q C 1.040 177.052 176.000 0.020 0.000 0.975 68 Q CA 1.340 57.149 55.803 0.011 0.000 0.827 68 Q CB 0.079 28.822 28.738 0.010 0.000 0.894 68 Q HN 0.292 nan 8.270 nan 0.000 0.438 69 N N 1.289 120.000 118.700 0.018 0.000 2.094 69 N HA -0.188 4.562 4.740 0.016 0.000 0.191 69 N C 1.609 177.140 175.510 0.036 0.000 1.023 69 N CA 1.202 54.267 53.050 0.024 0.000 0.857 69 N CB -0.283 38.215 38.487 0.019 0.000 1.013 69 N HN 0.227 nan 8.380 nan 0.000 0.426 70 K N 1.068 121.487 120.400 0.032 0.000 2.026 70 K HA -0.174 4.155 4.320 0.016 0.000 0.208 70 K C 1.903 178.547 176.600 0.073 0.000 1.048 70 K CA 1.438 57.752 56.287 0.044 0.000 0.929 70 K CB -0.069 32.443 32.500 0.021 0.000 0.713 70 K HN 0.280 nan 8.250 nan 0.000 0.439 71 E N 0.706 120.936 120.200 0.050 0.000 2.072 71 E HA -0.187 4.173 4.350 0.016 0.000 0.191 71 E C 2.129 178.816 176.600 0.146 0.000 0.985 71 E CA 0.981 57.422 56.400 0.070 0.000 0.801 71 E CB -0.099 29.614 29.700 0.021 0.000 0.750 71 E HN 0.315 nan 8.360 nan 0.000 0.452 72 L N 1.165 122.444 121.223 0.093 0.000 2.012 72 L HA -0.216 4.133 4.340 0.016 0.000 0.210 72 L C 2.784 179.706 176.870 0.087 0.000 1.073 72 L CA 1.488 56.376 54.840 0.081 0.000 0.748 72 L CB -0.892 41.196 42.059 0.048 0.000 0.891 72 L HN 0.358 nan 8.230 nan 0.000 0.431 73 N N 0.151 118.903 118.700 0.087 0.000 2.166 73 N HA -0.233 4.517 4.740 0.016 0.000 0.186 73 N C 2.031 177.590 175.510 0.083 0.000 1.019 73 N CA 1.323 54.415 53.050 0.069 0.000 0.856 73 N CB 0.026 38.551 38.487 0.063 0.000 0.993 73 N HN 0.249 nan 8.380 nan 0.000 0.426 74 F N 1.952 121.902 119.950 0.000 0.000 2.113 74 F HA -0.065 4.472 4.527 0.017 0.000 0.297 74 F C 2.416 178.218 175.800 0.003 0.000 1.103 74 F CA 1.206 59.206 58.000 0.001 0.000 1.248 74 F CB -0.177 38.824 39.000 0.001 0.000 0.999 74 F HN -0.147 nan 8.300 nan 0.000 0.475 75 K N 0.070 120.589 120.400 0.197 0.000 2.103 75 K HA -0.207 4.123 4.320 0.016 0.000 0.207 75 K C 2.011 178.570 176.600 -0.068 0.000 1.048 75 K CA 1.569 57.891 56.287 0.057 0.000 0.930 75 K CB -0.521 32.065 32.500 0.142 0.000 0.716 75 K HN 0.296 nan 8.250 nan 0.000 0.444 76 L N 1.212 122.410 121.223 -0.041 0.000 2.056 76 L HA -0.152 4.198 4.340 0.016 0.000 0.207 76 L C 2.280 179.093 176.870 -0.096 0.000 1.078 76 L CA 1.600 56.411 54.840 -0.048 0.000 0.749 76 L CB -0.470 41.577 42.059 -0.020 0.000 0.901 76 L HN -0.011 nan 8.230 nan 0.000 0.433 77 R N 0.701 121.111 120.500 -0.150 0.000 2.105 77 R HA -0.216 4.133 4.340 0.016 0.000 0.239 77 R C 2.163 178.328 176.300 -0.225 0.000 1.135 77 R CA 2.123 58.111 56.100 -0.186 0.000 0.967 77 R CB -0.650 29.513 30.300 -0.227 0.000 0.861 77 R HN 0.764 nan 8.270 nan 0.000 0.442 78 E N -0.195 119.805 120.200 -0.333 0.000 2.106 78 E HA -0.154 4.206 4.350 0.016 0.000 0.192 78 E C 1.459 177.990 176.600 -0.115 0.000 0.984 78 E CA 0.794 57.040 56.400 -0.257 0.000 0.806 78 E CB -0.170 29.332 29.700 -0.329 0.000 0.750 78 E HN 0.051 nan 8.360 nan 0.000 0.458 79 K N 0.780 121.128 120.400 -0.086 0.000 2.057 79 K HA -0.123 4.207 4.320 0.016 0.000 0.207 79 K C 2.208 178.796 176.600 -0.020 0.000 1.049 79 K CA 1.254 57.520 56.287 -0.036 0.000 0.931 79 K CB -0.347 32.140 32.500 -0.022 0.000 0.714 79 K HN 0.259 nan 8.250 nan 0.000 0.440 80 Q N 1.016 120.796 119.800 -0.033 0.000 2.061 80 Q HA -0.130 4.220 4.340 0.016 0.000 0.204 80 Q C 1.806 177.820 176.000 0.024 0.000 0.984 80 Q CA 1.256 57.053 55.803 -0.011 0.000 0.846 80 Q CB -0.661 28.053 28.738 -0.041 0.000 0.902 80 Q HN 0.318 nan 8.270 nan 0.000 0.421 81 N N 0.905 119.603 118.700 -0.004 0.000 2.166 81 N HA -0.160 4.589 4.740 0.016 0.000 0.186 81 N C 1.696 177.267 175.510 0.102 0.000 1.019 81 N CA 1.175 54.255 53.050 0.050 0.000 0.856 81 N CB -0.186 38.296 38.487 -0.007 0.000 0.993 81 N HN 0.483 nan 8.380 nan 0.000 0.426 82 E N 0.615 120.841 120.200 0.044 0.000 2.106 82 E HA -0.051 4.308 4.350 0.016 0.000 0.192 82 E C 1.944 178.570 176.600 0.044 0.000 0.984 82 E CA 0.547 56.969 56.400 0.036 0.000 0.806 82 E CB -0.034 29.673 29.700 0.012 0.000 0.750 82 E HN 0.274 nan 8.360 nan 0.000 0.458 83 I N 0.544 121.146 120.570 0.053 0.000 2.163 83 I HA -0.252 3.928 4.170 0.016 0.000 0.243 83 I C 2.289 178.462 176.117 0.093 0.000 1.085 83 I CA 1.050 62.383 61.300 0.056 0.000 1.347 83 I CB -0.340 37.691 38.000 0.051 0.000 1.044 83 I HN 0.222 nan 8.210 nan 0.000 0.408 84 F N 1.819 121.756 119.950 -0.020 0.000 2.134 84 F HA -0.264 4.274 4.527 0.018 0.000 0.299 84 F C 2.525 178.317 175.800 -0.014 0.000 1.097 84 F CA 2.139 60.129 58.000 -0.017 0.000 1.264 84 F CB -0.397 38.591 39.000 -0.020 0.000 1.001 84 F HN 0.086 nan 8.300 nan 0.000 0.479 85 E N 0.340 120.496 120.200 -0.073 0.000 2.077 85 E HA -0.213 4.146 4.350 0.016 0.000 0.193 85 E C 2.272 178.774 176.600 -0.164 0.000 0.989 85 E CA 1.592 57.886 56.400 -0.177 0.000 0.800 85 E CB -0.350 29.338 29.700 -0.019 0.000 0.746 85 E HN 0.553 nan 8.360 nan 0.000 0.452 86 L N 0.509 121.679 121.223 -0.088 0.000 2.131 86 L HA -0.173 4.177 4.340 0.016 0.000 0.210 86 L C 2.595 179.408 176.870 -0.095 0.000 1.092 86 L CA 1.251 56.047 54.840 -0.073 0.000 0.759 86 L CB -0.253 41.785 42.059 -0.035 0.000 0.903 86 L HN 0.071 nan 8.230 nan 0.000 0.435 87 K N 0.107 120.437 120.400 -0.117 0.000 2.057 87 K HA -0.160 4.170 4.320 0.016 0.000 0.206 87 K C 2.150 178.644 176.600 -0.177 0.000 1.050 87 K CA 1.185 57.401 56.287 -0.118 0.000 0.935 87 K CB -0.049 32.403 32.500 -0.081 0.000 0.715 87 K HN 0.203 nan 8.250 nan 0.000 0.439 88 K N 0.819 121.028 120.400 -0.318 0.000 2.063 88 K HA -0.127 4.203 4.320 0.016 0.000 0.208 88 K C 2.086 178.584 176.600 -0.169 0.000 1.048 88 K CA 1.310 57.418 56.287 -0.299 0.000 0.928 88 K CB -0.161 32.076 32.500 -0.437 0.000 0.713 88 K HN 0.118 nan 8.250 nan 0.000 0.442 89 I N 0.780 121.264 120.570 -0.144 0.000 2.179 89 I HA -0.296 3.883 4.170 0.016 0.000 0.242 89 I C 2.504 178.581 176.117 -0.067 0.000 1.088 89 I CA 1.131 62.378 61.300 -0.089 0.000 1.357 89 I CB -0.398 37.559 38.000 -0.072 0.000 1.051 89 I HN 0.171 nan 8.210 nan 0.000 0.409 90 A N 0.527 123.308 122.820 -0.066 0.000 1.883 90 A HA -0.265 4.065 4.320 0.016 0.000 0.217 90 A C 2.184 179.743 177.584 -0.042 0.000 1.186 90 A CA 1.962 53.971 52.037 -0.047 0.000 0.624 90 A CB -0.698 18.278 19.000 -0.041 0.000 0.822 90 A HN 0.447 nan 8.150 nan 0.000 0.444 91 E N -0.917 119.250 120.200 -0.055 0.000 2.085 91 E HA -0.150 4.209 4.350 0.016 0.000 0.194 91 E C 2.128 178.709 176.600 -0.033 0.000 0.994 91 E CA 1.747 58.121 56.400 -0.044 0.000 0.801 91 E CB -0.336 29.329 29.700 -0.058 0.000 0.743 91 E HN 0.634 nan 8.360 nan 0.000 0.453 92 T N 1.419 115.948 114.554 -0.041 0.000 2.708 92 T HA -0.148 4.211 4.350 0.016 0.000 0.266 92 T C 1.948 176.642 174.700 -0.011 0.000 1.037 92 T CA 1.007 63.092 62.100 -0.025 0.000 1.146 92 T CB -0.260 68.589 68.868 -0.032 0.000 0.865 92 T HN 0.082 nan 8.240 nan 0.000 0.435 93 L N 0.299 121.511 121.223 -0.018 0.000 2.042 93 L HA -0.101 4.248 4.340 0.016 0.000 0.210 93 L C 2.883 179.754 176.870 0.002 0.000 1.076 93 L CA 1.462 56.295 54.840 -0.011 0.000 0.749 93 L CB -0.547 41.499 42.059 -0.022 0.000 0.893 93 L HN 0.128 nan 8.230 nan 0.000 0.432 94 R N -0.668 119.831 120.500 -0.003 0.000 2.096 94 R HA -0.150 4.200 4.340 0.016 0.000 0.235 94 R C 2.669 178.980 176.300 0.017 0.000 1.127 94 R CA 1.469 57.572 56.100 0.006 0.000 0.968 94 R CB -0.430 29.869 30.300 -0.001 0.000 0.861 94 R HN 0.233 nan 8.270 nan 0.000 0.440 95 S N 0.744 116.452 115.700 0.014 0.000 2.359 95 S HA -0.168 4.312 4.470 0.016 0.000 0.224 95 S C 1.656 176.286 174.600 0.049 0.000 1.035 95 S CA 1.464 59.677 58.200 0.022 0.000 1.018 95 S CB 0.039 63.246 63.200 0.013 0.000 0.876 95 S HN 0.247 nan 8.310 nan 0.000 0.448 96 K N 0.259 120.700 120.400 0.069 0.000 2.148 96 K HA -0.032 4.297 4.320 0.016 0.000 0.204 96 K C 2.007 178.733 176.600 0.210 0.000 1.050 96 K CA 0.991 57.367 56.287 0.148 0.000 0.942 96 K CB -0.297 32.279 32.500 0.126 0.000 0.724 96 K HN 0.268 nan 8.250 nan 0.000 0.446 97 L N 1.881 123.170 121.223 0.110 0.000 2.046 97 L HA -0.155 4.195 4.340 0.016 0.000 0.208 97 L C 2.316 179.254 176.870 0.113 0.000 1.077 97 L CA 1.842 56.743 54.840 0.102 0.000 0.747 97 L CB -0.423 41.661 42.059 0.041 0.000 0.896 97 L HN 0.159 nan 8.230 nan 0.000 0.432 98 E N 0.041 120.284 120.200 0.072 0.000 2.072 98 E HA -0.230 4.129 4.350 0.016 0.000 0.191 98 E C 2.128 178.749 176.600 0.036 0.000 0.985 98 E CA 1.227 57.654 56.400 0.045 0.000 0.801 98 E CB 0.006 29.720 29.700 0.025 0.000 0.750 98 E HN 0.530 nan 8.360 nan 0.000 0.452 99 K N -0.469 119.950 120.400 0.032 0.000 2.044 99 K HA -0.194 4.135 4.320 0.016 0.000 0.210 99 K C 2.302 178.831 176.600 -0.118 0.000 1.049 99 K CA 1.793 58.055 56.287 -0.042 0.000 0.927 99 K CB -0.372 32.085 32.500 -0.071 0.000 0.713 99 K HN 0.205 nan 8.250 nan 0.000 0.443 100 Y N 0.608 120.904 120.300 -0.006 0.000 2.293 100 Y HA -0.207 4.342 4.550 -0.002 0.000 0.291 100 Y C 2.286 178.183 175.900 -0.005 0.000 1.137 100 Y CA 0.751 58.848 58.100 -0.005 0.000 1.202 100 Y CB -0.239 38.217 38.460 -0.006 0.000 0.990 100 Y HN -0.175 nan 8.280 nan 0.000 0.537 101 V N -0.024 119.961 119.914 0.117 0.000 2.295 101 V HA -0.303 3.827 4.120 0.016 0.000 0.246 101 V C 1.716 177.822 176.094 0.020 0.000 1.049 101 V CA 2.167 64.503 62.300 0.061 0.000 1.024 101 V CB -0.559 31.291 31.823 0.045 0.000 0.648 101 V HN 0.327 nan 8.190 nan 0.000 0.447 102 D N 0.011 120.407 120.400 -0.006 0.000 2.117 102 D HA -0.106 4.544 4.640 0.016 0.000 0.197 102 D C 2.046 178.318 176.300 -0.048 0.000 0.987 102 D CA 1.216 55.200 54.000 -0.028 0.000 0.829 102 D CB -0.288 40.487 40.800 -0.042 0.000 0.961 102 D HN 0.389 nan 8.370 nan 0.000 0.460 103 I N 0.598 121.113 120.570 -0.093 0.000 2.151 103 I HA -0.304 3.876 4.170 0.016 0.000 0.243 103 I C 2.244 178.336 176.117 -0.041 0.000 1.080 103 I CA 1.214 62.448 61.300 -0.111 0.000 1.339 103 I CB -0.377 37.471 38.000 -0.254 0.000 1.039 103 I HN 0.016 nan 8.210 nan 0.000 0.409 104 T N 0.271 114.823 114.554 -0.002 0.000 2.777 104 T HA -0.171 4.188 4.350 0.016 0.000 0.266 104 T C 1.926 176.631 174.700 0.009 0.000 1.040 104 T CA 1.306 63.420 62.100 0.024 0.000 1.141 104 T CB -0.095 68.803 68.868 0.051 0.000 0.868 104 T HN 0.274 nan 8.240 nan 0.000 0.444 105 K N 0.794 121.196 120.400 0.003 0.000 2.057 105 K HA 0.003 4.333 4.320 0.016 0.000 0.206 105 K C 2.445 179.041 176.600 -0.007 0.000 1.050 105 K CA 1.018 57.305 56.287 -0.001 0.000 0.935 105 K CB -0.008 32.491 32.500 -0.002 0.000 0.715 105 K HN 0.202 nan 8.250 nan 0.000 0.439 106 K N 0.773 121.164 120.400 -0.015 0.000 2.009 106 K HA -0.124 4.206 4.320 0.016 0.000 0.210 106 K C 2.096 178.688 176.600 -0.013 0.000 1.049 106 K CA 1.324 57.600 56.287 -0.018 0.000 0.929 106 K CB -0.210 32.273 32.500 -0.029 0.000 0.714 106 K HN 0.075 nan 8.250 nan 0.000 0.440 107 L N 1.073 122.289 121.223 -0.012 0.000 2.042 107 L HA -0.234 4.115 4.340 0.016 0.000 0.210 107 L C 2.336 179.205 176.870 -0.001 0.000 1.076 107 L CA 1.454 56.290 54.840 -0.006 0.000 0.749 107 L CB -0.469 41.590 42.059 -0.001 0.000 0.893 107 L HN 0.270 nan 8.230 nan 0.000 0.432 108 E N -0.038 120.163 120.200 0.001 0.000 2.051 108 E HA -0.288 4.072 4.350 0.016 0.000 0.192 108 E C 1.753 178.353 176.600 0.000 0.000 0.991 108 E CA 1.759 58.160 56.400 0.003 0.000 0.799 108 E CB -0.156 29.547 29.700 0.005 0.000 0.748 108 E HN 0.519 nan 8.360 nan 0.000 0.449 109 D N 0.440 120.839 120.400 -0.002 0.000 2.144 109 D HA -0.215 4.435 4.640 0.016 0.000 0.200 109 D C 2.132 178.430 176.300 -0.004 0.000 0.978 109 D CA 1.306 55.305 54.000 -0.003 0.000 0.833 109 D CB 0.069 40.866 40.800 -0.004 0.000 0.961 109 D HN 0.083 nan 8.370 nan 0.000 0.470 110 Q N 0.028 119.826 119.800 -0.005 0.000 2.084 110 Q HA -0.200 4.150 4.340 0.016 0.000 0.202 110 Q C 1.642 177.640 176.000 -0.003 0.000 0.978 110 Q CA 1.726 57.526 55.803 -0.005 0.000 0.844 110 Q CB -0.087 28.647 28.738 -0.007 0.000 0.898 110 Q HN 0.188 nan 8.270 nan 0.000 0.426 111 N N 0.400 119.099 118.700 -0.001 0.000 2.244 111 N HA -0.113 4.636 4.740 0.016 0.000 0.183 111 N C 1.629 177.139 175.510 0.000 0.000 1.016 111 N CA 0.901 53.951 53.050 0.000 0.000 0.866 111 N CB -0.259 38.229 38.487 0.002 0.000 0.980 111 N HN 0.296 nan 8.380 nan 0.000 0.430 112 L N 0.890 122.113 121.223 -0.000 0.000 2.056 112 L HA -0.112 4.237 4.340 0.016 0.000 0.207 112 L C 1.363 178.233 176.870 -0.001 0.000 1.078 112 L CA 1.276 56.116 54.840 -0.000 0.000 0.749 112 L CB -0.242 41.817 42.059 -0.000 0.000 0.901 112 L HN 0.150 nan 8.230 nan 0.000 0.433 113 N N 0.155 118.854 118.700 -0.001 0.000 2.166 113 N HA -0.187 4.562 4.740 0.016 0.000 0.186 113 N C 1.880 177.389 175.510 -0.001 0.000 1.019 113 N CA 1.218 54.267 53.050 -0.002 0.000 0.856 113 N CB -0.329 38.156 38.487 -0.002 0.000 0.993 113 N HN 0.357 nan 8.380 nan 0.000 0.426 114 L N 0.832 122.054 121.223 -0.001 0.000 2.027 114 L HA -0.143 4.207 4.340 0.016 0.000 0.206 114 L C 2.458 179.328 176.870 -0.000 0.000 1.074 114 L CA 1.092 55.931 54.840 -0.001 0.000 0.745 114 L CB -0.414 41.645 42.059 -0.001 0.000 0.898 114 L HN 0.121 nan 8.230 nan 0.000 0.433 115 Q N 0.045 119.845 119.800 -0.000 0.000 2.124 115 Q HA -0.194 4.156 4.340 0.016 0.000 0.202 115 Q C 2.231 178.231 176.000 -0.000 0.000 0.977 115 Q CA 1.547 57.350 55.803 0.000 0.000 0.850 115 Q CB -0.073 28.665 28.738 0.001 0.000 0.901 115 Q HN 0.469 nan 8.270 nan 0.000 0.429 116 I N 0.554 121.123 120.570 -0.000 0.000 2.179 116 I HA -0.331 3.849 4.170 0.016 0.000 0.242 116 I C 1.966 178.083 176.117 -0.001 0.000 1.088 116 I CA 1.341 62.641 61.300 -0.000 0.000 1.357 116 I CB -0.216 37.784 38.000 -0.001 0.000 1.051 116 I HN 0.115 nan 8.210 nan 0.000 0.409 117 K N 0.663 121.062 120.400 -0.001 0.000 2.097 117 K HA -0.131 4.199 4.320 0.016 0.000 0.206 117 K C 2.120 178.719 176.600 -0.001 0.000 1.049 117 K CA 1.406 57.693 56.287 -0.001 0.000 0.933 117 K CB -0.291 32.208 32.500 -0.001 0.000 0.717 117 K HN 0.315 nan 8.250 nan 0.000 0.442 118 I N 1.329 121.899 120.570 -0.000 0.000 2.226 118 I HA -0.278 3.901 4.170 0.016 0.000 0.245 118 I C 2.238 178.355 176.117 -0.000 0.000 1.100 118 I CA 1.150 62.450 61.300 -0.000 0.000 1.374 118 I CB -0.213 37.788 38.000 0.000 0.000 1.057 118 I HN 0.079 nan 8.210 nan 0.000 0.413 119 S N 0.387 116.087 115.700 -0.000 0.000 2.370 119 S HA -0.208 4.271 4.470 0.016 0.000 0.226 119 S C 1.591 176.191 174.600 -0.000 0.000 1.033 119 S CA 1.485 59.685 58.200 -0.000 0.000 1.011 119 S CB -0.354 62.846 63.200 -0.000 0.000 0.852 119 S HN 0.427 nan 8.310 nan 0.000 0.457 120 D N 1.560 121.960 120.400 -0.000 0.000 2.092 120 D HA -0.063 4.587 4.640 0.016 0.000 0.193 120 D C 1.939 178.239 176.300 -0.000 0.000 0.994 120 D CA 0.919 54.918 54.000 -0.000 0.000 0.828 120 D CB -0.479 40.321 40.800 -0.000 0.000 0.963 120 D HN 0.295 nan 8.370 nan 0.000 0.450 121 L N 0.730 121.953 121.223 -0.000 0.000 2.017 121 L HA -0.156 4.194 4.340 0.016 0.000 0.208 121 L C 2.374 179.244 176.870 -0.000 0.000 1.073 121 L CA 1.181 56.021 54.840 -0.000 0.000 0.745 121 L CB -0.485 41.574 42.059 -0.000 0.000 0.894 121 L HN 0.009 nan 8.230 nan 0.000 0.432 122 E N 0.283 120.483 120.200 -0.000 0.000 2.114 122 E HA -0.291 4.069 4.350 0.016 0.000 0.199 122 E C 2.218 178.818 176.600 -0.000 0.000 1.008 122 E CA 1.629 58.029 56.400 -0.000 0.000 0.810 122 E CB -0.029 29.671 29.700 0.000 0.000 0.739 122 E HN 0.436 nan 8.360 nan 0.000 0.456 123 K N 0.479 120.879 120.400 -0.000 0.000 2.062 123 K HA -0.091 4.239 4.320 0.016 0.000 0.205 123 K C 2.097 178.697 176.600 -0.000 0.000 1.051 123 K CA 0.825 57.112 56.287 -0.000 0.000 0.941 123 K CB -0.027 32.473 32.500 -0.000 0.000 0.719 123 K HN -0.024 nan 8.250 nan 0.000 0.440 124 K N 1.030 121.430 120.400 -0.000 0.000 2.034 124 K HA -0.153 4.176 4.320 0.016 0.000 0.214 124 K C 1.910 178.510 176.600 -0.000 0.000 1.051 124 K CA 1.446 57.733 56.287 -0.000 0.000 0.931 124 K CB -0.214 32.286 32.500 -0.000 0.000 0.715 124 K HN 0.072 nan 8.250 nan 0.000 0.446 125 L N 1.057 122.280 121.223 -0.000 0.000 2.552 125 L HA -0.070 4.279 4.340 0.016 0.000 0.227 125 L C 2.392 179.262 176.870 -0.000 0.000 1.146 125 L CA 0.403 55.243 54.840 -0.000 0.000 0.858 125 L CB -0.277 41.782 42.059 -0.000 0.000 0.969 125 L HN 0.271 nan 8.230 nan 0.000 0.451 126 S N -1.200 114.500 115.700 -0.000 0.000 2.406 126 S HA -0.213 4.266 4.470 0.016 0.000 0.228 126 S C 1.752 176.352 174.600 -0.000 0.000 1.020 126 S CA 0.923 59.123 58.200 -0.000 0.000 0.965 126 S CB -0.183 63.017 63.200 -0.000 0.000 0.798 126 S HN 0.419 nan 8.310 nan 0.000 0.488 127 D N 2.340 122.740 120.400 -0.000 0.000 2.177 127 D HA -0.093 4.556 4.640 0.016 0.000 0.189 127 D C 0.801 177.100 176.300 -0.000 0.000 1.002 127 D CA 1.873 55.873 54.000 -0.000 0.000 0.845 127 D CB -0.357 40.443 40.800 -0.000 0.000 0.960 127 D HN 0.639 nan 8.370 nan 0.000 0.447 128 A N 0.000 122.820 122.820 -0.000 0.000 0.000 128 A HA 0.000 4.330 4.320 0.016 0.000 0.000 128 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 128 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 128 A HN 0.000 nan 8.150 nan 0.000 0.000