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 1k61_1_A DATA FIRST_RESID 132 DATA SEQUENCE RGHRFTKENV RILESWFAKN IENPYLDTKG LENLMKNTSL SRIQIKNWVS DATA SEQUENCE NRRRKEKTIT 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 132 R HA 0.000 nan 4.340 nan 0.000 0.208 132 R C 0.000 176.347 176.300 0.078 0.000 0.893 132 R CA 0.000 56.140 56.100 0.066 0.000 0.921 132 R CB 0.000 30.349 30.300 0.082 0.000 0.687 133 G N -0.588 108.271 108.800 0.098 0.000 4.144 133 G HA2 0.328 4.289 3.960 0.000 0.000 0.297 133 G HA3 0.328 4.289 3.960 0.000 0.000 0.297 133 G C 0.768 175.755 174.900 0.146 0.000 1.090 133 G CA 1.114 46.277 45.100 0.106 0.000 0.870 133 G HN 1.155 nan 8.290 nan 0.000 0.532 134 H N 0.530 119.619 119.070 0.030 0.000 1.452 134 H HA -0.308 4.248 4.556 0.000 0.000 0.090 134 H C 0.888 176.170 175.328 -0.076 0.000 1.234 134 H CA 2.160 58.197 56.048 -0.019 0.000 1.901 134 H CB -0.154 29.587 29.762 -0.036 0.000 2.257 134 H HN 0.340 nan 8.280 nan 0.000 0.961 135 R N 1.013 121.503 120.500 -0.016 0.000 2.623 135 R HA 0.064 4.404 4.340 0.000 0.000 0.271 135 R C -0.169 176.146 176.300 0.024 0.000 1.043 135 R CA 0.237 56.268 56.100 -0.115 0.000 1.083 135 R CB -0.096 30.225 30.300 0.036 0.000 0.974 135 R HN 0.088 nan 8.270 nan 0.000 0.436 136 F N 0.272 120.208 119.950 -0.023 0.000 2.406 136 F HA 0.161 4.689 4.527 0.000 0.000 0.327 136 F C 1.317 177.103 175.800 -0.023 0.000 1.153 136 F CA -1.078 56.900 58.000 -0.037 0.000 1.218 136 F CB 0.075 39.032 39.000 -0.071 0.000 1.215 136 F HN 0.508 nan 8.300 nan 0.000 0.570 137 T N -1.589 113.066 114.554 0.169 0.000 2.855 137 T HA 0.280 4.630 4.350 0.000 0.000 0.314 137 T C 1.152 175.892 174.700 0.066 0.000 1.077 137 T CA -0.082 62.065 62.100 0.079 0.000 1.095 137 T CB 0.606 69.490 68.868 0.027 0.000 0.987 137 T HN 0.782 nan 8.240 nan 0.000 0.546 138 K N 0.967 121.395 120.400 0.047 0.000 2.063 138 K HA -0.166 4.154 4.320 0.000 0.000 0.208 138 K C 2.154 178.765 176.600 0.018 0.000 1.048 138 K CA 2.309 58.619 56.287 0.039 0.000 0.928 138 K CB -1.417 31.102 32.500 0.031 0.000 0.713 138 K HN 0.956 nan 8.250 nan 0.000 0.442 139 E N 0.437 120.639 120.200 0.002 0.000 2.038 139 E HA -0.226 4.124 4.350 0.000 0.000 0.195 139 E C 2.114 178.684 176.600 -0.051 0.000 1.000 139 E CA 1.673 58.061 56.400 -0.019 0.000 0.803 139 E CB -0.252 29.433 29.700 -0.024 0.000 0.750 139 E HN 0.757 nan 8.360 nan 0.000 0.448 140 N N -0.558 118.099 118.700 -0.072 0.000 2.223 140 N HA -0.141 4.600 4.740 0.000 0.000 0.185 140 N C 1.824 177.221 175.510 -0.188 0.000 1.016 140 N CA 1.008 53.964 53.050 -0.157 0.000 0.863 140 N CB 0.190 38.543 38.487 -0.223 0.000 0.983 140 N HN 0.042 nan 8.380 nan 0.000 0.429 141 V N 1.334 121.202 119.914 -0.076 0.000 2.427 141 V HA -0.195 3.926 4.120 0.000 0.000 0.248 141 V C 2.838 178.896 176.094 -0.060 0.000 1.051 141 V CA 2.112 64.375 62.300 -0.062 0.000 1.048 141 V CB -0.857 31.023 31.823 0.094 0.000 0.666 141 V HN 0.428 nan 8.190 nan 0.000 0.456 142 R N 0.330 120.815 120.500 -0.025 0.000 2.081 142 R HA -0.077 4.263 4.340 0.000 0.000 0.235 142 R C 2.064 178.354 176.300 -0.017 0.000 1.131 142 R CA 2.029 58.130 56.100 0.002 0.000 0.960 142 R CB -1.206 29.098 30.300 0.007 0.000 0.856 142 R HN 0.603 nan 8.270 nan 0.000 0.436 143 I N 0.585 121.114 120.570 -0.068 0.000 2.226 143 I HA -0.229 3.941 4.170 0.000 0.000 0.245 143 I C 2.461 178.531 176.117 -0.079 0.000 1.100 143 I CA 1.320 62.581 61.300 -0.064 0.000 1.374 143 I CB -0.262 37.676 38.000 -0.104 0.000 1.057 143 I HN 0.222 nan 8.210 nan 0.000 0.413 144 L N 0.009 121.065 121.223 -0.278 0.000 2.027 144 L HA -0.157 4.183 4.340 0.000 0.000 0.206 144 L C 2.669 179.508 176.870 -0.051 0.000 1.074 144 L CA 1.136 55.676 54.840 -0.501 0.000 0.745 144 L CB -0.694 40.393 42.059 -1.621 0.000 0.898 144 L HN 0.185 nan 8.230 nan 0.000 0.433 145 E N -0.144 120.101 120.200 0.075 0.000 2.085 145 E HA -0.231 4.119 4.350 0.000 0.000 0.194 145 E C 2.355 179.152 176.600 0.329 0.000 0.994 145 E CA 1.587 58.207 56.400 0.366 0.000 0.801 145 E CB -0.293 29.559 29.700 0.253 0.000 0.743 145 E HN 0.351 nan 8.360 nan 0.000 0.453 146 S N 0.009 115.829 115.700 0.201 0.000 2.356 146 S HA -0.186 4.284 4.470 0.000 0.000 0.223 146 S C 1.746 176.459 174.600 0.188 0.000 1.032 146 S CA 1.512 59.807 58.200 0.157 0.000 1.005 146 S CB -0.442 62.817 63.200 0.099 0.000 0.867 146 S HN 0.495 nan 8.310 nan 0.000 0.449 147 W N 0.875 122.223 121.300 0.080 0.000 2.358 147 W HA -0.125 4.535 4.660 0.001 0.000 0.303 147 W C 1.876 178.476 176.519 0.134 0.000 1.208 147 W CA 1.562 58.955 57.345 0.080 0.000 1.274 147 W CB -0.725 28.771 29.460 0.060 0.000 1.138 147 W HN 0.397 nan 8.180 nan 0.000 0.515 148 F N 1.253 121.445 119.950 0.404 0.000 2.102 148 F HA -0.176 4.351 4.527 0.000 0.000 0.298 148 F C 2.408 178.179 175.800 -0.048 0.000 1.105 148 F CA 2.859 61.005 58.000 0.242 0.000 1.239 148 F CB -0.992 38.289 39.000 0.469 0.000 0.991 148 F HN -0.058 nan 8.300 nan 0.000 0.474 149 A N 0.239 123.177 122.820 0.197 0.000 1.908 149 A HA -0.257 4.064 4.320 0.000 0.000 0.218 149 A C 2.172 179.669 177.584 -0.145 0.000 1.181 149 A CA 2.079 54.148 52.037 0.054 0.000 0.627 149 A CB -0.730 18.333 19.000 0.105 0.000 0.818 149 A HN 0.495 nan 8.150 nan 0.000 0.445 150 K N -0.499 119.773 120.400 -0.214 0.000 2.365 150 K HA 0.007 4.328 4.320 0.000 0.000 0.199 150 K C 0.382 176.735 176.600 -0.411 0.000 1.045 150 K CA 0.904 57.028 56.287 -0.272 0.000 0.962 150 K CB -0.019 32.332 32.500 -0.249 0.000 0.759 150 K HN 0.430 nan 8.250 nan 0.000 0.469 151 N N 0.733 119.046 118.700 -0.646 0.000 2.235 151 N HA 0.033 4.773 4.740 0.000 0.000 0.231 151 N C 1.009 176.153 175.510 -0.610 0.000 1.177 151 N CA 0.057 52.690 53.050 -0.694 0.000 0.874 151 N CB 0.558 38.328 38.487 -1.196 0.000 1.097 151 N HN 0.034 nan 8.380 nan 0.000 0.518 152 I N 1.880 122.129 120.570 -0.535 0.000 2.236 152 I HA -0.283 3.888 4.170 0.000 0.000 0.249 152 I C 2.052 177.991 176.117 -0.298 0.000 1.102 152 I CA 1.763 62.774 61.300 -0.481 0.000 1.365 152 I CB 0.173 38.025 38.000 -0.247 0.000 1.051 152 I HN -0.023 nan 8.210 nan 0.000 0.420 153 E N 0.248 120.326 120.200 -0.204 0.000 2.347 153 E HA -0.090 4.260 4.350 0.000 0.000 0.196 153 E C 0.340 176.903 176.600 -0.061 0.000 1.008 153 E CA 0.547 56.883 56.400 -0.106 0.000 0.852 153 E CB -0.103 29.549 29.700 -0.080 0.000 0.783 153 E HN 0.507 nan 8.360 nan 0.000 0.505 154 N N -0.643 118.000 118.700 -0.095 0.000 2.700 154 N HA 0.112 4.852 4.740 0.000 0.000 0.242 154 N C -2.773 172.738 175.510 0.003 0.000 1.541 154 N CA -1.159 51.926 53.050 0.057 0.000 0.764 154 N CB 1.030 39.560 38.487 0.071 0.000 1.319 154 N HN -0.183 nan 8.380 nan 0.000 0.518 155 P HA 0.101 nan 4.420 nan 0.000 0.231 155 P C -1.186 175.929 177.300 -0.308 0.000 1.756 155 P CA 0.276 63.176 63.100 -0.334 0.000 0.990 155 P CB -0.811 30.543 31.700 -0.576 0.000 1.973 156 Y N 0.047 120.527 120.300 0.299 0.000 2.346 156 Y HA 0.287 4.838 4.550 0.000 0.000 0.332 156 Y C 0.918 177.032 175.900 0.357 0.000 0.985 156 Y CA -1.136 57.133 58.100 0.281 0.000 1.112 156 Y CB 1.630 40.178 38.460 0.146 0.000 1.170 156 Y HN -0.050 nan 8.280 nan 0.000 0.447 157 L N 5.343 126.770 121.223 0.340 0.000 2.559 157 L HA 0.019 4.359 4.340 0.000 0.000 0.282 157 L C 0.205 177.197 176.870 0.202 0.000 1.232 157 L CA 0.573 55.522 54.840 0.180 0.000 0.885 157 L CB 0.155 42.187 42.059 -0.045 0.000 1.131 157 L HN 0.684 nan 8.230 nan 0.000 0.498 158 D N 0.388 120.906 120.400 0.197 0.000 2.467 158 D HA 0.084 4.725 4.640 0.000 0.000 0.245 158 D C 0.678 177.031 176.300 0.089 0.000 1.038 158 D CA -0.513 53.574 54.000 0.145 0.000 1.038 158 D CB 1.403 42.301 40.800 0.164 0.000 1.278 158 D HN 0.431 nan 8.370 nan 0.000 0.564 159 T N -0.894 113.700 114.554 0.066 0.000 2.737 159 T HA -0.241 4.109 4.350 0.000 0.000 0.269 159 T C 1.580 176.304 174.700 0.040 0.000 1.040 159 T CA 2.329 64.453 62.100 0.040 0.000 1.142 159 T CB -0.297 68.591 68.868 0.033 0.000 0.861 159 T HN 0.494 nan 8.240 nan 0.000 0.456 160 K N -0.313 120.127 120.400 0.067 0.000 1.973 160 K HA -0.010 4.310 4.320 0.000 0.000 0.210 160 K C 2.503 179.151 176.600 0.081 0.000 1.045 160 K CA 1.555 57.887 56.287 0.074 0.000 0.937 160 K CB -1.051 31.507 32.500 0.097 0.000 0.721 160 K HN 0.387 nan 8.250 nan 0.000 0.438 161 G N 2.063 110.957 108.800 0.157 0.000 2.513 161 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 161 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 161 G C 1.459 176.267 174.900 -0.152 0.000 1.160 161 G CA 1.193 46.367 45.100 0.123 0.000 0.767 161 G HN 0.361 nan 8.290 nan 0.000 0.571 162 L N 0.623 121.766 121.223 -0.133 0.000 2.012 162 L HA -0.011 4.329 4.340 0.000 0.000 0.210 162 L C 2.548 179.351 176.870 -0.112 0.000 1.073 162 L CA 2.310 57.056 54.840 -0.156 0.000 0.748 162 L CB -0.752 41.253 42.059 -0.089 0.000 0.891 162 L HN 0.391 nan 8.230 nan 0.000 0.431 163 E N -0.729 119.435 120.200 -0.060 0.000 2.152 163 E HA -0.167 4.183 4.350 0.000 0.000 0.192 163 E C 1.942 178.512 176.600 -0.050 0.000 0.983 163 E CA 1.117 57.489 56.400 -0.046 0.000 0.818 163 E CB -0.114 29.574 29.700 -0.020 0.000 0.758 163 E HN 0.683 nan 8.360 nan 0.000 0.467 164 N N 0.476 119.152 118.700 -0.040 0.000 2.080 164 N HA -0.120 4.621 4.740 0.000 0.000 0.189 164 N C 1.999 177.467 175.510 -0.070 0.000 1.036 164 N CA 0.661 53.694 53.050 -0.028 0.000 0.846 164 N CB -0.018 38.484 38.487 0.024 0.000 1.015 164 N HN 0.049 nan 8.380 nan 0.000 0.423 165 L N 0.826 121.973 121.223 -0.127 0.000 2.012 165 L HA -0.199 4.141 4.340 0.000 0.000 0.210 165 L C 2.504 179.273 176.870 -0.169 0.000 1.073 165 L CA 1.214 55.946 54.840 -0.181 0.000 0.748 165 L CB -0.390 41.494 42.059 -0.292 0.000 0.891 165 L HN 0.274 nan 8.230 nan 0.000 0.431 166 M N -0.013 119.499 119.600 -0.147 0.000 2.108 166 M HA -0.259 4.222 4.480 0.000 0.000 0.261 166 M C 2.849 179.086 176.300 -0.106 0.000 1.066 166 M CA 2.515 57.738 55.300 -0.128 0.000 1.107 166 M CB -0.427 32.114 32.600 -0.098 0.000 1.356 166 M HN 0.292 nan 8.290 nan 0.000 0.406 167 K N 0.325 120.674 120.400 -0.084 0.000 2.025 167 K HA -0.116 4.204 4.320 0.000 0.000 0.207 167 K C 1.376 177.933 176.600 -0.072 0.000 1.049 167 K CA 1.872 58.120 56.287 -0.065 0.000 0.933 167 K CB -1.368 31.104 32.500 -0.046 0.000 0.714 167 K HN 0.467 nan 8.250 nan 0.000 0.438 168 N N 0.336 118.988 118.700 -0.079 0.000 2.457 168 N HA -0.082 4.659 4.740 0.000 0.000 0.180 168 N C 1.718 177.161 175.510 -0.111 0.000 1.050 168 N CA 1.884 54.886 53.050 -0.080 0.000 0.906 168 N CB 0.355 38.803 38.487 -0.066 0.000 0.968 168 N HN 0.738 nan 8.380 nan 0.000 0.445 169 T N -4.388 110.076 114.554 -0.150 0.000 2.971 169 T HA 0.193 4.543 4.350 0.000 0.000 0.252 169 T C 0.737 175.322 174.700 -0.191 0.000 1.022 169 T CA 0.145 62.126 62.100 -0.199 0.000 0.980 169 T CB 0.177 68.866 68.868 -0.298 0.000 1.044 169 T HN -0.037 nan 8.240 nan 0.000 0.501 170 S N 0.700 116.308 115.700 -0.153 0.000 3.380 170 S HA -0.124 4.347 4.470 0.000 0.000 0.300 170 S C 0.192 174.697 174.600 -0.158 0.000 1.255 170 S CA 0.474 58.597 58.200 -0.128 0.000 0.963 170 S CB -2.248 60.891 63.200 -0.102 0.000 1.106 170 S HN 0.675 nan 8.310 nan 0.000 0.629 171 L N 1.676 122.764 121.223 -0.224 0.000 2.421 171 L HA 0.487 4.827 4.340 0.000 0.000 0.263 171 L C 1.162 177.930 176.870 -0.171 0.000 1.122 171 L CA -0.380 54.299 54.840 -0.268 0.000 0.804 171 L CB 0.904 42.681 42.059 -0.470 0.000 1.150 171 L HN 0.397 nan 8.230 nan 0.000 0.457 172 S N 0.676 116.303 115.700 -0.121 0.000 2.624 172 S HA 0.187 4.658 4.470 0.000 0.000 0.263 172 S C 0.986 175.547 174.600 -0.065 0.000 1.287 172 S CA -0.509 57.649 58.200 -0.071 0.000 0.990 172 S CB 1.235 64.416 63.200 -0.031 0.000 0.950 172 S HN 0.685 nan 8.310 nan 0.000 0.561 173 R N -0.277 120.195 120.500 -0.046 0.000 2.091 173 R HA -0.087 4.253 4.340 0.000 0.000 0.238 173 R C 1.780 178.071 176.300 -0.016 0.000 1.136 173 R CA 1.601 57.678 56.100 -0.039 0.000 0.959 173 R CB -0.428 29.856 30.300 -0.026 0.000 0.856 173 R HN 0.757 nan 8.270 nan 0.000 0.437 174 I N 1.018 121.589 120.570 0.002 0.000 2.394 174 I HA -0.221 3.950 4.170 0.000 0.000 0.251 174 I C 2.171 178.321 176.117 0.056 0.000 1.136 174 I CA 1.371 62.687 61.300 0.027 0.000 1.425 174 I CB -1.201 36.817 38.000 0.030 0.000 1.079 174 I HN 0.308 nan 8.210 nan 0.000 0.425 175 Q N 0.366 120.200 119.800 0.057 0.000 2.119 175 Q HA -0.085 4.256 4.340 0.000 0.000 0.201 175 Q C 2.417 178.506 176.000 0.148 0.000 0.972 175 Q CA 1.213 57.098 55.803 0.137 0.000 0.847 175 Q CB 0.067 28.858 28.738 0.088 0.000 0.903 175 Q HN 0.480 nan 8.270 nan 0.000 0.433 176 I N 0.609 121.194 120.570 0.025 0.000 2.233 176 I HA -0.258 3.912 4.170 0.000 0.000 0.243 176 I C 2.070 178.230 176.117 0.072 0.000 1.093 176 I CA 1.108 62.411 61.300 0.005 0.000 1.380 176 I CB -0.192 37.734 38.000 -0.124 0.000 1.067 176 I HN 0.105 nan 8.210 nan 0.000 0.413 177 K N 0.776 121.199 120.400 0.039 0.000 2.009 177 K HA -0.174 4.147 4.320 0.000 0.000 0.210 177 K C 1.948 178.600 176.600 0.086 0.000 1.049 177 K CA 1.602 57.917 56.287 0.046 0.000 0.929 177 K CB -0.313 32.208 32.500 0.035 0.000 0.714 177 K HN 0.245 nan 8.250 nan 0.000 0.440 178 N N 0.180 118.941 118.700 0.101 0.000 2.166 178 N HA -0.188 4.552 4.740 0.000 0.000 0.186 178 N C 1.397 176.967 175.510 0.102 0.000 1.019 178 N CA 1.041 54.144 53.050 0.088 0.000 0.856 178 N CB -0.334 38.206 38.487 0.089 0.000 0.993 178 N HN 0.323 nan 8.380 nan 0.000 0.426 179 W N 1.642 122.966 121.300 0.041 0.000 2.354 179 W HA -0.133 4.527 4.660 0.000 0.000 0.315 179 W C 2.055 178.581 176.519 0.012 0.000 1.206 179 W CA 1.132 58.508 57.345 0.051 0.000 1.290 179 W CB -0.401 29.142 29.460 0.138 0.000 1.152 179 W HN -0.223 nan 8.180 nan 0.000 0.489 180 V N -0.070 120.034 119.914 0.316 0.000 2.407 180 V HA -0.322 3.798 4.120 0.000 0.000 0.248 180 V C 2.403 178.498 176.094 0.001 0.000 1.055 180 V CA 2.145 64.572 62.300 0.210 0.000 1.049 180 V CB -1.392 30.547 31.823 0.193 0.000 0.662 180 V HN 0.321 nan 8.190 nan 0.000 0.455 181 S N 0.210 115.906 115.700 -0.007 0.000 2.368 181 S HA -0.191 4.280 4.470 0.000 0.000 0.224 181 S C 1.933 176.466 174.600 -0.111 0.000 1.029 181 S CA 1.588 59.771 58.200 -0.027 0.000 0.988 181 S CB -0.418 62.789 63.200 0.012 0.000 0.838 181 S HN 0.641 nan 8.310 nan 0.000 0.462 182 N N 1.047 119.629 118.700 -0.198 0.000 2.244 182 N HA -0.047 4.693 4.740 0.000 0.000 0.183 182 N C 1.851 177.111 175.510 -0.416 0.000 1.016 182 N CA 0.782 53.665 53.050 -0.278 0.000 0.866 182 N CB -0.436 37.859 38.487 -0.320 0.000 0.980 182 N HN 0.316 nan 8.380 nan 0.000 0.430 183 R N 1.651 121.774 120.500 -0.628 0.000 2.092 183 R HA 0.108 4.449 4.340 0.000 0.000 0.231 183 R C 2.066 178.075 176.300 -0.485 0.000 1.119 183 R CA 1.168 56.771 56.100 -0.827 0.000 0.970 183 R CB -0.138 29.380 30.300 -1.304 0.000 0.864 183 R HN 0.150 nan 8.270 nan 0.000 0.440 184 R N -0.288 120.113 120.500 -0.165 0.000 2.073 184 R HA -0.085 4.255 4.340 0.000 0.000 0.234 184 R C 2.401 178.678 176.300 -0.038 0.000 1.134 184 R CA 1.567 57.683 56.100 0.026 0.000 0.952 184 R CB -0.433 29.877 30.300 0.016 0.000 0.850 184 R HN 0.193 nan 8.270 nan 0.000 0.433 185 R N 1.645 122.095 120.500 -0.085 0.000 2.080 185 R HA -0.201 4.139 4.340 0.000 0.000 0.236 185 R C 2.166 178.413 176.300 -0.089 0.000 1.137 185 R CA 1.940 57.998 56.100 -0.070 0.000 0.943 185 R CB -0.208 30.042 30.300 -0.083 0.000 0.846 185 R HN 0.096 nan 8.270 nan 0.000 0.431 186 K N 0.349 120.655 120.400 -0.156 0.000 2.063 186 K HA -0.232 4.088 4.320 0.000 0.000 0.208 186 K C 1.977 178.514 176.600 -0.106 0.000 1.048 186 K CA 2.054 58.249 56.287 -0.153 0.000 0.928 186 K CB -0.134 32.225 32.500 -0.236 0.000 0.713 186 K HN 0.082 nan 8.250 nan 0.000 0.442 187 E N 0.382 120.520 120.200 -0.103 0.000 2.077 187 E HA -0.189 4.161 4.350 0.000 0.000 0.193 187 E C 2.047 178.655 176.600 0.014 0.000 0.989 187 E CA 2.446 58.837 56.400 -0.014 0.000 0.800 187 E CB -0.049 29.711 29.700 0.101 0.000 0.746 187 E HN 0.367 nan 8.360 nan 0.000 0.452 188 K N 0.038 120.446 120.400 0.012 0.000 2.262 188 K HA 0.070 4.390 4.320 0.000 0.000 0.200 188 K C 1.405 178.007 176.600 0.004 0.000 1.049 188 K CA 1.031 57.330 56.287 0.019 0.000 0.979 188 K CB -0.951 31.567 32.500 0.031 0.000 0.773 188 K HN 0.205 nan 8.250 nan 0.000 0.474 189 T N 0.782 115.328 114.554 -0.013 0.000 2.926 189 T HA 0.307 4.658 4.350 0.000 0.000 0.307 189 T C 0.463 175.155 174.700 -0.013 0.000 1.059 189 T CA -0.168 61.923 62.100 -0.016 0.000 1.122 189 T CB 0.085 68.935 68.868 -0.030 0.000 0.972 189 T HN 0.229 nan 8.240 nan 0.000 0.545 190 I N 3.424 123.989 120.570 -0.009 0.000 3.762 190 I HA 0.247 4.418 4.170 0.000 0.000 0.333 190 I C 1.765 177.877 176.117 -0.009 0.000 1.566 190 I CA -0.314 60.982 61.300 -0.007 0.000 1.129 190 I CB -1.464 36.535 38.000 -0.002 0.000 1.218 190 I HN 0.799 nan 8.210 nan 0.000 0.456 191 T N 0.000 114.546 114.554 -0.014 0.000 3.816 191 T HA 0.000 4.350 4.350 0.000 0.000 0.228 191 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 191 T CB 0.000 68.856 68.868 -0.019 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658