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 2nl8_1_A DATA FIRST_RESID 133 DATA SEQUENCE EDPKDFPSEL LSFLSHAVFS NRTLACFAIY TTKEKAALLY KKIMEKYSVT DATA SEQUENCE FISRHNSYNH NILFFLTPHR HRVSAINNYA QKLSTFSFLI CKGVNKEYLM DATA SEQUENCE YSALTRDPFS VIEESLP 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 133 E HA 0.000 nan 4.350 nan 0.000 0.291 133 E C 0.000 176.513 176.600 -0.144 0.000 1.382 133 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 133 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 134 D N 4.466 124.743 120.400 -0.206 0.000 2.450 134 D HA 0.144 4.784 4.640 -0.000 0.000 0.247 134 D C -2.335 173.588 176.300 -0.628 0.000 1.162 134 D CA -0.686 52.993 54.000 -0.534 0.000 0.879 134 D CB 0.235 40.797 40.800 -0.396 0.000 1.163 134 D HN -0.072 nan 8.370 nan 0.000 0.472 135 P HA -0.010 nan 4.420 nan 0.000 0.267 135 P C 0.350 177.415 177.300 -0.392 0.000 1.195 135 P CA 0.177 62.904 63.100 -0.622 0.000 0.773 135 P CB 0.684 31.876 31.700 -0.847 0.000 0.837 136 K N 0.257 120.570 120.400 -0.145 0.000 2.402 136 K HA 0.176 4.496 4.320 -0.000 0.000 0.203 136 K C 0.145 176.777 176.600 0.053 0.000 1.077 136 K CA 0.138 56.403 56.287 -0.037 0.000 1.051 136 K CB 0.588 33.069 32.500 -0.033 0.000 0.907 136 K HN 0.458 nan 8.250 nan 0.000 0.554 137 D N -1.561 118.896 120.400 0.095 0.000 2.759 137 D HA 0.250 4.890 4.640 -0.000 0.000 0.321 137 D C -1.021 175.455 176.300 0.293 0.000 1.267 137 D CA -0.719 53.406 54.000 0.207 0.000 0.933 137 D CB 0.839 41.739 40.800 0.167 0.000 1.431 137 D HN -0.257 nan 8.370 nan 0.000 0.504 138 F N 0.522 120.600 119.950 0.214 0.000 2.440 138 F HA 0.305 4.831 4.527 -0.000 0.000 0.323 138 F C -1.329 174.495 175.800 0.039 0.000 1.192 138 F CA -1.047 57.001 58.000 0.080 0.000 1.252 138 F CB 0.226 39.221 39.000 -0.009 0.000 1.214 138 F HN 0.004 nan 8.300 nan 0.000 0.578 139 P HA -0.020 nan 4.420 nan 0.000 0.263 139 P C 0.441 177.798 177.300 0.096 0.000 1.195 139 P CA 0.322 63.468 63.100 0.077 0.000 0.762 139 P CB 0.664 32.447 31.700 0.137 0.000 0.799 140 S N 3.673 119.399 115.700 0.043 0.000 2.408 140 S HA -0.335 4.135 4.470 -0.000 0.000 0.241 140 S C 1.521 176.121 174.600 -0.001 0.000 1.080 140 S CA 1.822 60.030 58.200 0.013 0.000 1.109 140 S CB -1.073 62.128 63.200 0.003 0.000 0.966 140 S HN 0.591 nan 8.310 nan 0.000 0.449 141 E N 2.224 122.464 120.200 0.067 0.000 2.219 141 E HA -0.129 4.221 4.350 -0.000 0.000 0.198 141 E C 2.036 178.602 176.600 -0.057 0.000 0.998 141 E CA 1.207 57.656 56.400 0.081 0.000 0.818 141 E CB -0.758 29.091 29.700 0.247 0.000 0.741 141 E HN 0.673 nan 8.360 nan 0.000 0.477 142 L N -0.010 121.187 121.223 -0.044 0.000 2.408 142 L HA 0.136 4.475 4.340 -0.000 0.000 0.215 142 L C 2.526 179.187 176.870 -0.349 0.000 1.081 142 L CA -0.032 54.710 54.840 -0.162 0.000 0.840 142 L CB -0.272 41.801 42.059 0.023 0.000 1.002 142 L HN -0.025 nan 8.230 nan 0.000 0.468 143 L N 0.458 121.573 121.223 -0.179 0.000 2.263 143 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 143 L C 2.615 179.462 176.870 -0.039 0.000 1.111 143 L CA 1.668 56.491 54.840 -0.028 0.000 0.773 143 L CB -0.593 41.465 42.059 -0.002 0.000 0.906 143 L HN 0.461 nan 8.230 nan 0.000 0.439 144 S N -1.355 114.139 115.700 -0.344 0.000 2.501 144 S HA -0.011 4.459 4.470 -0.000 0.000 0.220 144 S C 1.511 175.993 174.600 -0.197 0.000 0.997 144 S CA 0.086 58.126 58.200 -0.266 0.000 0.919 144 S CB -0.461 62.557 63.200 -0.302 0.000 0.778 144 S HN 0.430 nan 8.310 nan 0.000 0.523 145 F N 1.600 121.523 119.950 -0.046 0.000 2.811 145 F HA 0.431 4.958 4.527 -0.000 0.000 0.301 145 F C 0.762 176.459 175.800 -0.172 0.000 1.151 145 F CA -0.419 57.527 58.000 -0.089 0.000 1.412 145 F CB -0.053 38.897 39.000 -0.084 0.000 1.113 145 F HN 0.067 nan 8.300 nan 0.000 0.579 146 L N -0.147 120.988 121.223 -0.148 0.000 2.331 146 L HA 0.344 4.684 4.340 -0.000 0.000 0.275 146 L C 0.398 176.941 176.870 -0.544 0.000 1.022 146 L CA -0.901 53.725 54.840 -0.357 0.000 0.812 146 L CB 1.769 43.562 42.059 -0.444 0.000 1.257 146 L HN -0.187 nan 8.230 nan 0.000 0.435 147 S N 0.625 116.058 115.700 -0.446 0.000 2.528 147 S HA 0.179 4.649 4.470 -0.000 0.000 0.277 147 S C 0.420 174.706 174.600 -0.523 0.000 1.297 147 S CA -0.432 57.534 58.200 -0.389 0.000 1.052 147 S CB 0.120 63.194 63.200 -0.210 0.000 0.917 147 S HN 0.576 nan 8.310 nan 0.000 0.492 148 H N 3.102 122.156 119.070 -0.025 0.000 2.528 148 H HA 0.313 4.869 4.556 -0.000 0.000 0.282 148 H C 0.793 176.118 175.328 -0.006 0.000 1.097 148 H CA -0.010 56.033 56.048 -0.009 0.000 1.121 148 H CB -0.452 29.312 29.762 0.002 0.000 1.590 148 H HN 0.677 nan 8.280 nan 0.000 0.553 149 A N 1.502 124.340 122.820 0.030 0.000 2.566 149 A HA 0.153 4.473 4.320 -0.000 0.000 0.245 149 A C 1.326 178.888 177.584 -0.037 0.000 1.056 149 A CA 0.080 52.131 52.037 0.022 0.000 0.757 149 A CB 0.198 19.203 19.000 0.008 0.000 0.979 149 A HN 0.192 nan 8.150 nan 0.000 0.508 150 V N 2.064 121.919 119.914 -0.098 0.000 2.922 150 V HA 0.037 4.157 4.120 -0.000 0.000 0.242 150 V C 0.579 176.266 176.094 -0.679 0.000 1.094 150 V CA 1.016 63.066 62.300 -0.416 0.000 1.106 150 V CB -0.513 30.963 31.823 -0.578 0.000 0.799 150 V HN 0.786 nan 8.190 nan 0.000 0.474 151 F N 0.553 120.522 119.950 0.031 0.000 2.963 151 F HA 0.533 5.060 4.527 0.000 0.000 0.321 151 F C 0.631 176.443 175.800 0.021 0.000 1.234 151 F CA -0.017 57.998 58.000 0.025 0.000 1.296 151 F CB 0.640 39.653 39.000 0.022 0.000 0.981 151 F HN -0.052 nan 8.300 nan 0.000 0.507 152 S N 0.164 115.907 115.700 0.072 0.000 2.503 152 S HA 0.375 4.845 4.470 -0.000 0.000 0.301 152 S C 0.629 175.251 174.600 0.037 0.000 1.087 152 S CA -0.621 57.614 58.200 0.059 0.000 1.042 152 S CB 0.738 63.960 63.200 0.037 0.000 1.043 152 S HN 0.241 nan 8.310 nan 0.000 0.489 153 N N 2.250 120.975 118.700 0.041 0.000 2.268 153 N HA 0.102 4.842 4.740 -0.000 0.000 0.204 153 N C 0.260 175.786 175.510 0.027 0.000 1.124 153 N CA -0.051 53.019 53.050 0.034 0.000 0.838 153 N CB 0.030 38.539 38.487 0.036 0.000 0.994 153 N HN 0.537 nan 8.380 nan 0.000 0.489 154 R N 1.428 121.941 120.500 0.022 0.000 2.640 154 R HA 0.030 4.370 4.340 -0.000 0.000 0.270 154 R C -0.077 176.237 176.300 0.023 0.000 1.024 154 R CA 0.498 56.604 56.100 0.011 0.000 1.085 154 R CB 0.323 30.622 30.300 -0.002 0.000 0.963 154 R HN 0.086 nan 8.270 nan 0.000 0.426 155 T N 2.948 117.510 114.554 0.014 0.000 2.888 155 T HA 0.622 4.971 4.350 -0.000 0.000 0.284 155 T C 0.125 174.821 174.700 -0.005 0.000 1.017 155 T CA -0.967 61.154 62.100 0.035 0.000 1.022 155 T CB 1.214 70.090 68.868 0.014 0.000 1.013 155 T HN 0.556 nan 8.240 nan 0.000 0.465 156 L N -0.755 120.477 121.223 0.014 0.000 2.332 156 L HA 0.965 5.305 4.340 -0.000 0.000 0.242 156 L C 0.125 176.907 176.870 -0.147 0.000 1.127 156 L CA -1.679 53.071 54.840 -0.150 0.000 0.948 156 L CB 1.074 42.936 42.059 -0.328 0.000 1.553 156 L HN 0.723 nan 8.230 nan 0.000 0.419 157 A N -0.754 121.846 122.820 -0.367 0.000 2.674 157 A HA 0.499 4.819 4.320 -0.000 0.000 0.274 157 A C -0.293 177.047 177.584 -0.407 0.000 1.065 157 A CA 0.002 51.927 52.037 -0.187 0.000 0.978 157 A CB -0.059 18.893 19.000 -0.081 0.000 1.242 157 A HN 0.640 nan 8.150 nan 0.000 0.583 158 C N -0.047 118.689 119.300 -0.939 0.000 2.551 158 C HA 0.858 5.317 4.460 -0.000 0.000 0.332 158 C C -1.824 172.352 174.990 -1.356 0.000 1.139 158 C CA -0.857 57.621 59.018 -0.900 0.000 1.328 158 C CB 0.016 27.432 27.740 -0.539 0.000 1.903 158 C HN 0.327 nan 8.230 nan 0.000 0.459 159 F N 3.449 122.913 119.950 -0.809 0.000 2.629 159 F HA 0.853 5.380 4.527 -0.000 0.000 0.316 159 F C 0.280 175.564 175.800 -0.859 0.000 1.081 159 F CA -0.332 57.188 58.000 -0.801 0.000 0.954 159 F CB 1.926 40.346 39.000 -0.968 0.000 1.337 159 F HN 0.835 nan 8.300 nan 0.000 0.474 160 A N 1.556 124.247 122.820 -0.215 0.000 2.486 160 A HA 0.886 5.206 4.320 -0.000 0.000 0.300 160 A C -1.614 176.203 177.584 0.389 0.000 1.048 160 A CA -0.515 51.566 52.037 0.072 0.000 0.696 160 A CB 1.294 20.324 19.000 0.050 0.000 1.278 160 A HN 0.678 nan 8.150 nan 0.000 0.405 161 I N 1.734 122.617 120.570 0.522 0.000 2.498 161 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 161 I C -1.426 174.911 176.117 0.367 0.000 1.032 161 I CA -0.638 60.918 61.300 0.427 0.000 1.073 161 I CB 1.996 40.163 38.000 0.279 0.000 1.251 161 I HN 0.676 nan 8.210 nan 0.000 0.426 162 Y N 5.323 125.553 120.300 -0.118 0.000 2.335 162 Y HA 0.702 5.252 4.550 -0.001 0.000 0.338 162 Y C -0.057 175.613 175.900 -0.384 0.000 0.977 162 Y CA -0.622 57.296 58.100 -0.302 0.000 1.114 162 Y CB 1.484 39.467 38.460 -0.795 0.000 1.182 162 Y HN 0.659 nan 8.280 nan 0.000 0.463 163 T N 2.301 116.651 114.554 -0.340 0.000 2.661 163 T HA 0.346 4.696 4.350 -0.000 0.000 0.305 163 T C -0.945 173.428 174.700 -0.546 0.000 1.441 163 T CA -0.184 61.294 62.100 -1.037 0.000 0.999 163 T CB 0.542 69.053 68.868 -0.594 0.000 1.650 163 T HN 0.673 nan 8.240 nan 0.000 0.489 164 T N 0.571 114.843 114.554 -0.470 0.000 2.898 164 T HA 0.278 4.628 4.350 -0.000 0.000 0.301 164 T C 1.340 176.104 174.700 0.106 0.000 1.049 164 T CA -0.096 62.003 62.100 -0.001 0.000 1.095 164 T CB 0.747 69.652 68.868 0.062 0.000 0.976 164 T HN 0.786 nan 8.240 nan 0.000 0.539 165 K N 0.790 121.313 120.400 0.204 0.000 2.113 165 K HA -0.232 4.087 4.320 -0.000 0.000 0.208 165 K C 1.719 178.379 176.600 0.100 0.000 1.047 165 K CA 2.039 58.421 56.287 0.158 0.000 0.928 165 K CB -0.118 32.471 32.500 0.148 0.000 0.716 165 K HN 0.733 nan 8.250 nan 0.000 0.446 166 E N 0.211 120.459 120.200 0.081 0.000 2.122 166 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 166 E C 1.860 178.486 176.600 0.043 0.000 0.977 166 E CA 0.797 57.225 56.400 0.047 0.000 0.820 166 E CB 0.153 29.870 29.700 0.028 0.000 0.770 166 E HN 0.165 nan 8.360 nan 0.000 0.462 167 K N 0.517 120.950 120.400 0.055 0.000 2.097 167 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 167 K C 2.052 178.738 176.600 0.143 0.000 1.050 167 K CA 1.139 57.492 56.287 0.111 0.000 0.938 167 K CB -0.382 32.257 32.500 0.233 0.000 0.718 167 K HN 0.141 nan 8.250 nan 0.000 0.442 168 A N 1.651 124.540 122.820 0.115 0.000 1.930 168 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 168 A C 2.448 180.114 177.584 0.138 0.000 1.175 168 A CA 1.857 53.975 52.037 0.135 0.000 0.627 168 A CB -0.563 18.529 19.000 0.153 0.000 0.815 168 A HN 0.281 nan 8.150 nan 0.000 0.443 169 A N -0.188 122.687 122.820 0.093 0.000 1.908 169 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 169 A C 2.164 179.803 177.584 0.093 0.000 1.181 169 A CA 1.800 53.873 52.037 0.061 0.000 0.627 169 A CB -0.662 18.350 19.000 0.019 0.000 0.818 169 A HN 0.855 nan 8.150 nan 0.000 0.445 170 L N -1.093 120.176 121.223 0.077 0.000 2.017 170 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 170 L C 2.098 179.018 176.870 0.083 0.000 1.073 170 L CA 1.778 56.656 54.840 0.064 0.000 0.745 170 L CB -0.462 41.616 42.059 0.031 0.000 0.894 170 L HN 0.229 nan 8.230 nan 0.000 0.432 171 L N -1.337 119.947 121.223 0.102 0.000 2.156 171 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 171 L C 2.321 179.209 176.870 0.030 0.000 1.095 171 L CA 1.609 56.487 54.840 0.063 0.000 0.770 171 L CB -1.328 40.772 42.059 0.068 0.000 0.914 171 L HN 0.411 nan 8.230 nan 0.000 0.439 172 Y N 0.778 121.058 120.300 -0.035 0.000 2.030 172 Y HA -0.408 4.142 4.550 0.000 0.000 0.272 172 Y C 2.560 178.414 175.900 -0.077 0.000 1.185 172 Y CA 2.238 60.301 58.100 -0.063 0.000 1.120 172 Y CB -0.030 38.411 38.460 -0.031 0.000 0.955 172 Y HN 0.115 nan 8.280 nan 0.000 0.495 173 K N -0.508 119.974 120.400 0.138 0.000 2.025 173 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 173 K C 2.104 178.674 176.600 -0.051 0.000 1.049 173 K CA 1.334 57.650 56.287 0.048 0.000 0.933 173 K CB -0.116 32.441 32.500 0.097 0.000 0.714 173 K HN 0.148 nan 8.250 nan 0.000 0.438 174 K N 0.917 121.308 120.400 -0.015 0.000 2.057 174 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 174 K C 2.113 178.702 176.600 -0.018 0.000 1.049 174 K CA 0.971 57.264 56.287 0.010 0.000 0.931 174 K CB -0.229 32.301 32.500 0.049 0.000 0.714 174 K HN 0.150 nan 8.250 nan 0.000 0.440 175 I N 1.309 121.824 120.570 -0.092 0.000 2.202 175 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 175 I C 2.587 178.528 176.117 -0.293 0.000 1.091 175 I CA 0.857 62.032 61.300 -0.207 0.000 1.368 175 I CB -0.715 36.980 38.000 -0.508 0.000 1.058 175 I HN 0.232 nan 8.210 nan 0.000 0.410 176 M N 0.983 120.370 119.600 -0.354 0.000 2.124 176 M HA -0.328 4.152 4.480 -0.000 0.000 0.253 176 M C 2.068 178.253 176.300 -0.192 0.000 1.077 176 M CA 2.181 57.306 55.300 -0.291 0.000 1.085 176 M CB -0.157 32.230 32.600 -0.355 0.000 1.320 176 M HN 0.242 nan 8.290 nan 0.000 0.404 177 E N -0.251 119.838 120.200 -0.184 0.000 2.033 177 E HA -0.210 4.139 4.350 -0.000 0.000 0.189 177 E C 1.973 178.423 176.600 -0.249 0.000 0.979 177 E CA 1.210 57.512 56.400 -0.164 0.000 0.802 177 E CB -0.232 29.397 29.700 -0.119 0.000 0.763 177 E HN 0.334 nan 8.360 nan 0.000 0.449 178 K N 0.673 120.830 120.400 -0.404 0.000 2.089 178 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 178 K C 1.039 177.153 176.600 -0.811 0.000 1.048 178 K CA 1.586 57.395 56.287 -0.797 0.000 0.926 178 K CB -0.242 31.355 32.500 -1.505 0.000 0.714 178 K HN 0.178 nan 8.250 nan 0.000 0.448 179 Y N -0.055 120.092 120.300 -0.256 0.000 2.531 179 Y HA 0.315 4.865 4.550 -0.000 0.000 0.249 179 Y C 0.126 175.998 175.900 -0.047 0.000 1.168 179 Y CA -0.049 57.955 58.100 -0.159 0.000 1.226 179 Y CB 0.110 38.457 38.460 -0.188 0.000 1.177 179 Y HN -0.051 nan 8.280 nan 0.000 0.527 180 S N -0.224 115.475 115.700 -0.002 0.000 3.614 180 S HA -0.160 4.310 4.470 -0.000 0.000 0.360 180 S C 0.341 174.953 174.600 0.021 0.000 1.023 180 S CA 0.238 58.436 58.200 -0.003 0.000 1.114 180 S CB -2.004 61.202 63.200 0.009 0.000 0.907 180 S HN 0.188 nan 8.310 nan 0.000 0.470 181 V N 1.975 121.901 119.914 0.020 0.000 2.814 181 V HA 0.004 4.124 4.120 -0.000 0.000 0.307 181 V C 2.125 178.253 176.094 0.056 0.000 1.089 181 V CA 1.488 63.825 62.300 0.061 0.000 1.212 181 V CB 1.160 32.982 31.823 -0.002 0.000 0.912 181 V HN 0.874 nan 8.190 nan 0.000 0.497 182 T N 2.804 117.419 114.554 0.101 0.000 2.978 182 T HA 0.082 4.432 4.350 -0.000 0.000 0.262 182 T C 0.081 174.906 174.700 0.209 0.000 1.063 182 T CA 0.574 62.741 62.100 0.112 0.000 1.140 182 T CB 0.033 68.956 68.868 0.092 0.000 0.886 182 T HN 0.460 nan 8.240 nan 0.000 0.470 183 F N -0.449 119.533 119.950 0.053 0.000 2.693 183 F HA 0.700 5.227 4.527 0.000 0.000 0.309 183 F C -2.255 173.628 175.800 0.139 0.000 1.129 183 F CA -1.897 56.151 58.000 0.079 0.000 0.948 183 F CB 1.901 40.943 39.000 0.069 0.000 1.315 183 F HN 0.094 nan 8.300 nan 0.000 0.447 184 I N 3.577 123.671 120.570 -0.793 0.000 2.735 184 I HA 0.486 4.656 4.170 -0.000 0.000 0.287 184 I C -1.836 174.028 176.117 -0.422 0.000 1.452 184 I CA 0.060 61.140 61.300 -0.366 0.000 1.061 184 I CB 1.714 39.482 38.000 -0.388 0.000 1.383 184 I HN 0.731 nan 8.210 nan 0.000 0.425 185 S N 6.466 122.212 115.700 0.077 0.000 2.542 185 S HA 0.722 5.192 4.470 -0.000 0.000 0.293 185 S C -0.739 173.983 174.600 0.204 0.000 1.089 185 S CA -0.913 57.378 58.200 0.151 0.000 0.961 185 S CB 2.335 65.734 63.200 0.333 0.000 1.062 185 S HN 0.787 nan 8.310 nan 0.000 0.483 186 R N 1.165 121.665 120.500 0.000 0.000 2.532 186 R HA 0.533 4.873 4.340 -0.000 0.000 0.295 186 R C -1.132 175.001 176.300 -0.278 0.000 0.968 186 R CA -0.453 55.651 56.100 0.008 0.000 0.916 186 R CB 0.739 31.052 30.300 0.021 0.000 1.124 186 R HN 0.846 nan 8.270 nan 0.000 0.463 187 H N 1.767 120.951 119.070 0.189 0.000 2.851 187 H HA 0.152 4.708 4.556 0.000 0.000 0.372 187 H C -0.983 174.467 175.328 0.204 0.000 1.158 187 H CA -0.848 55.298 56.048 0.163 0.000 1.159 187 H CB 1.934 31.770 29.762 0.124 0.000 1.757 187 H HN 0.584 nan 8.280 nan 0.000 0.546 188 N N 1.307 120.201 118.700 0.323 0.000 2.458 188 N HA 0.025 4.765 4.740 -0.000 0.000 0.270 188 N C -0.853 174.921 175.510 0.441 0.000 1.102 188 N CA 0.187 53.422 53.050 0.307 0.000 0.967 188 N CB 0.817 39.419 38.487 0.193 0.000 1.078 188 N HN 0.383 nan 8.380 nan 0.000 0.471 189 S N 4.004 120.006 115.700 0.503 0.000 2.774 189 S HA 0.339 4.808 4.470 -0.000 0.000 0.297 189 S C -0.605 174.417 174.600 0.702 0.000 1.143 189 S CA -0.336 58.284 58.200 0.700 0.000 1.090 189 S CB -0.089 63.472 63.200 0.601 0.000 1.019 189 S HN 0.650 nan 8.310 nan 0.000 0.482 190 Y N 3.228 123.676 120.300 0.248 0.000 2.835 190 Y HA -0.408 4.142 4.550 -0.000 0.000 0.470 190 Y C 1.668 177.604 175.900 0.059 0.000 1.154 190 Y CA 2.053 60.229 58.100 0.128 0.000 2.680 190 Y CB -1.140 37.415 38.460 0.157 0.000 1.184 190 Y HN 0.801 nan 8.280 nan 0.000 0.622 191 N N 1.161 119.925 118.700 0.108 0.000 2.383 191 N HA 0.019 4.759 4.740 -0.000 0.000 0.192 191 N C -0.059 175.288 175.510 -0.271 0.000 1.141 191 N CA 0.605 53.534 53.050 -0.202 0.000 0.851 191 N CB 0.174 38.402 38.487 -0.431 0.000 0.976 191 N HN 0.461 nan 8.380 nan 0.000 0.465 192 H N 0.516 119.775 119.070 0.314 0.000 3.220 192 H HA 0.432 4.988 4.556 -0.001 0.000 0.299 192 H C -0.625 174.926 175.328 0.371 0.000 1.604 192 H CA -0.615 55.639 56.048 0.343 0.000 1.260 192 H CB 0.955 30.959 29.762 0.402 0.000 1.846 192 H HN -0.051 nan 8.280 nan 0.000 0.632 193 N N 0.259 119.283 118.700 0.541 0.000 2.260 193 N HA 0.384 5.124 4.740 -0.000 0.000 0.293 193 N C -1.017 174.763 175.510 0.449 0.000 1.058 193 N CA -0.363 52.933 53.050 0.410 0.000 0.824 193 N CB 2.469 41.123 38.487 0.278 0.000 1.551 193 N HN 0.228 nan 8.380 nan 0.000 0.475 194 I N 2.717 123.538 120.570 0.417 0.000 2.339 194 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 194 I C -0.693 175.709 176.117 0.474 0.000 0.994 194 I CA -0.730 60.816 61.300 0.410 0.000 1.191 194 I CB 1.374 39.549 38.000 0.290 0.000 1.343 194 I HN 0.241 nan 8.210 nan 0.000 0.458 195 L N 7.683 129.186 121.223 0.468 0.000 2.290 195 L HA 0.400 4.740 4.340 -0.000 0.000 0.284 195 L C -0.834 176.431 176.870 0.658 0.000 1.078 195 L CA 0.034 55.197 54.840 0.539 0.000 0.815 195 L CB 0.748 43.084 42.059 0.461 0.000 1.162 195 L HN 0.360 nan 8.230 nan 0.000 0.435 196 F N 6.623 126.903 119.950 0.551 0.000 2.520 196 F HA 0.773 5.300 4.527 -0.001 0.000 0.322 196 F C -1.071 175.037 175.800 0.513 0.000 1.103 196 F CA -0.817 57.429 58.000 0.409 0.000 0.926 196 F CB 1.240 40.503 39.000 0.438 0.000 1.154 196 F HN 0.377 nan 8.300 nan 0.000 0.453 197 F N 4.020 123.687 119.950 -0.472 0.000 2.719 197 F HA 0.749 5.276 4.527 0.000 0.000 0.309 197 F C -2.532 173.133 175.800 -0.225 0.000 1.138 197 F CA -1.416 56.466 58.000 -0.196 0.000 0.943 197 F CB 1.017 39.995 39.000 -0.038 0.000 1.304 197 F HN 0.326 nan 8.300 nan 0.000 0.445 198 L N 1.519 122.826 121.223 0.140 0.000 2.370 198 L HA 0.860 5.199 4.340 -0.000 0.000 0.266 198 L C -0.250 176.734 176.870 0.189 0.000 1.002 198 L CA -0.561 54.322 54.840 0.073 0.000 0.818 198 L CB 2.599 44.685 42.059 0.046 0.000 1.325 198 L HN 0.913 nan 8.230 nan 0.000 0.418 199 T N -2.402 112.256 114.554 0.172 0.000 2.887 199 T HA 0.518 4.868 4.350 -0.000 0.000 0.288 199 T C -2.078 172.662 174.700 0.066 0.000 1.021 199 T CA -1.833 60.386 62.100 0.198 0.000 1.000 199 T CB 2.045 71.133 68.868 0.367 0.000 1.034 199 T HN 0.400 nan 8.240 nan 0.000 0.467 200 P HA -0.098 nan 4.420 nan 0.000 0.215 200 P C 0.252 177.373 177.300 -0.298 0.000 1.153 200 P CA 1.273 64.244 63.100 -0.215 0.000 0.853 200 P CB -0.022 31.453 31.700 -0.375 0.000 0.788 201 H N -0.727 118.359 119.070 0.025 0.000 2.630 201 H HA 0.450 5.006 4.556 -0.000 0.000 0.343 201 H C 0.649 175.812 175.328 -0.275 0.000 1.232 201 H CA -0.662 55.321 56.048 -0.109 0.000 1.294 201 H CB 1.008 30.698 29.762 -0.119 0.000 1.746 201 H HN -0.116 nan 8.280 nan 0.000 0.593 202 R N 0.600 120.979 120.500 -0.202 0.000 2.500 202 R HA 0.350 4.690 4.340 -0.000 0.000 0.277 202 R C -0.366 175.593 176.300 -0.567 0.000 1.026 202 R CA -0.552 55.408 56.100 -0.234 0.000 1.058 202 R CB 0.877 31.123 30.300 -0.090 0.000 1.078 202 R HN 0.598 nan 8.270 nan 0.000 0.509 203 H N 1.157 120.326 119.070 0.166 0.000 2.895 203 H HA 0.286 4.842 4.556 -0.000 0.000 0.373 203 H C -0.355 175.064 175.328 0.152 0.000 1.174 203 H CA -0.922 55.172 56.048 0.077 0.000 1.144 203 H CB 1.656 31.305 29.762 -0.188 0.000 1.793 203 H HN 0.293 nan 8.280 nan 0.000 0.551 204 R N 0.808 121.414 120.500 0.176 0.000 2.537 204 R HA 0.054 4.394 4.340 -0.000 0.000 0.280 204 R C 1.096 177.464 176.300 0.113 0.000 1.058 204 R CA -0.173 56.006 56.100 0.131 0.000 1.057 204 R CB 1.029 31.373 30.300 0.074 0.000 0.973 204 R HN 0.334 nan 8.270 nan 0.000 0.438 205 V N 2.243 122.265 119.914 0.180 0.000 2.324 205 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 205 V C 2.343 178.441 176.094 0.007 0.000 1.060 205 V CA 2.472 64.853 62.300 0.135 0.000 1.042 205 V CB -0.585 31.334 31.823 0.159 0.000 0.650 205 V HN 0.968 nan 8.190 nan 0.000 0.450 206 S N 1.173 116.884 115.700 0.019 0.000 2.387 206 S HA -0.261 4.209 4.470 -0.000 0.000 0.230 206 S C 2.095 176.697 174.600 0.003 0.000 1.035 206 S CA 1.570 59.774 58.200 0.006 0.000 1.014 206 S CB -0.734 62.471 63.200 0.009 0.000 0.836 206 S HN 0.647 nan 8.310 nan 0.000 0.466 207 A N 2.125 124.944 122.820 -0.002 0.000 1.898 207 A HA 0.103 4.422 4.320 -0.000 0.000 0.216 207 A C 2.277 179.865 177.584 0.006 0.000 1.181 207 A CA 1.350 53.395 52.037 0.014 0.000 0.620 207 A CB -0.809 18.211 19.000 0.033 0.000 0.819 207 A HN 0.755 nan 8.150 nan 0.000 0.442 208 I N -0.787 119.693 120.570 -0.150 0.000 2.286 208 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 208 I C 1.995 178.121 176.117 0.015 0.000 1.104 208 I CA 2.374 63.590 61.300 -0.141 0.000 1.397 208 I CB -0.323 37.338 38.000 -0.564 0.000 1.072 208 I HN 0.331 nan 8.210 nan 0.000 0.417 209 N N 1.986 120.670 118.700 -0.027 0.000 2.061 209 N HA -0.260 4.480 4.740 -0.000 0.000 0.193 209 N C 1.602 177.107 175.510 -0.009 0.000 1.030 209 N CA 2.236 55.271 53.050 -0.025 0.000 0.856 209 N CB -0.339 38.137 38.487 -0.019 0.000 1.023 209 N HN 0.408 nan 8.380 nan 0.000 0.424 210 N N -0.731 117.988 118.700 0.031 0.000 2.223 210 N HA -0.176 4.563 4.740 -0.000 0.000 0.185 210 N C 1.411 176.971 175.510 0.083 0.000 1.016 210 N CA 0.717 53.797 53.050 0.049 0.000 0.863 210 N CB -0.530 37.992 38.487 0.059 0.000 0.983 210 N HN 0.443 nan 8.380 nan 0.000 0.429 211 Y N 1.580 121.886 120.300 0.011 0.000 2.163 211 Y HA -0.030 4.520 4.550 -0.001 0.000 0.288 211 Y C 2.295 178.203 175.900 0.014 0.000 1.136 211 Y CA 1.477 59.586 58.100 0.015 0.000 1.147 211 Y CB -0.641 37.854 38.460 0.058 0.000 0.987 211 Y HN 0.049 nan 8.280 nan 0.000 0.509 212 A N 0.292 122.974 122.820 -0.231 0.000 1.933 212 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 212 A C 2.005 179.509 177.584 -0.135 0.000 1.175 212 A CA 1.658 53.516 52.037 -0.298 0.000 0.628 212 A CB -0.651 18.197 19.000 -0.255 0.000 0.814 212 A HN 0.572 nan 8.150 nan 0.000 0.444 213 Q N -0.355 119.397 119.800 -0.081 0.000 2.368 213 Q HA -0.157 4.183 4.340 -0.000 0.000 0.210 213 Q C 1.495 177.540 176.000 0.075 0.000 0.982 213 Q CA 1.521 57.380 55.803 0.093 0.000 0.884 213 Q CB -0.249 28.510 28.738 0.034 0.000 0.933 213 Q HN 0.633 nan 8.270 nan 0.000 0.460 214 K N -0.166 120.201 120.400 -0.056 0.000 2.361 214 K HA 0.125 4.445 4.320 -0.000 0.000 0.196 214 K C 1.870 178.406 176.600 -0.106 0.000 1.039 214 K CA 0.134 56.375 56.287 -0.077 0.000 1.001 214 K CB 0.288 32.732 32.500 -0.094 0.000 0.795 214 K HN 0.103 nan 8.250 nan 0.000 0.495 215 L N -1.007 120.137 121.223 -0.130 0.000 2.270 215 L HA 0.092 4.432 4.340 -0.000 0.000 0.210 215 L C 0.991 177.780 176.870 -0.134 0.000 1.104 215 L CA 0.191 54.950 54.840 -0.135 0.000 0.804 215 L CB 0.219 42.193 42.059 -0.142 0.000 0.937 215 L HN 0.006 nan 8.230 nan 0.000 0.450 216 S N -1.770 113.818 115.700 -0.186 0.000 2.694 216 S HA 0.370 4.840 4.470 -0.000 0.000 0.273 216 S C -0.896 173.389 174.600 -0.525 0.000 1.180 216 S CA -0.278 57.669 58.200 -0.421 0.000 0.864 216 S CB 1.152 63.965 63.200 -0.644 0.000 1.198 216 S HN 0.184 nan 8.310 nan 0.000 0.499 217 T N 0.090 114.277 114.554 -0.612 0.000 2.945 217 T HA 0.828 5.178 4.350 -0.000 0.000 0.286 217 T C -1.143 173.055 174.700 -0.836 0.000 1.025 217 T CA -0.410 61.395 62.100 -0.493 0.000 1.039 217 T CB 0.869 69.615 68.868 -0.203 0.000 1.068 217 T HN 0.326 nan 8.240 nan 0.000 0.497 218 F N 0.316 120.222 119.950 -0.074 0.000 2.565 218 F HA 0.451 4.978 4.527 -0.000 0.000 0.313 218 F C 1.630 177.393 175.800 -0.062 0.000 1.091 218 F CA -1.054 56.884 58.000 -0.105 0.000 0.915 218 F CB 2.220 41.123 39.000 -0.160 0.000 1.208 218 F HN 0.770 nan 8.300 nan 0.000 0.453 219 S N 2.000 117.766 115.700 0.111 0.000 2.355 219 S HA -0.018 4.452 4.470 -0.000 0.000 0.222 219 S C 0.133 174.872 174.600 0.232 0.000 1.031 219 S CA 0.810 59.097 58.200 0.145 0.000 0.993 219 S CB -0.507 62.789 63.200 0.159 0.000 0.859 219 S HN 0.561 nan 8.310 nan 0.000 0.453 220 F N -0.667 119.265 119.950 -0.031 0.000 2.613 220 F HA 0.848 5.375 4.527 -0.000 0.000 0.314 220 F C -1.289 174.456 175.800 -0.092 0.000 1.075 220 F CA -1.759 56.191 58.000 -0.084 0.000 0.945 220 F CB 1.784 40.670 39.000 -0.189 0.000 1.310 220 F HN 0.087 nan 8.300 nan 0.000 0.467 221 L N 3.910 124.997 121.223 -0.228 0.000 2.639 221 L HA 0.595 4.935 4.340 -0.000 0.000 0.264 221 L C -1.996 174.783 176.870 -0.152 0.000 0.948 221 L CA -0.271 54.329 54.840 -0.401 0.000 0.912 221 L CB 1.724 43.405 42.059 -0.631 0.000 1.294 221 L HN 0.737 nan 8.230 nan 0.000 0.412 222 I N 4.934 125.458 120.570 -0.077 0.000 2.382 222 I HA 0.399 4.569 4.170 -0.000 0.000 0.286 222 I C -0.721 175.521 176.117 0.208 0.000 1.002 222 I CA -0.601 60.753 61.300 0.091 0.000 1.135 222 I CB 1.654 39.732 38.000 0.131 0.000 1.288 222 I HN 0.672 nan 8.210 nan 0.000 0.448 223 C N 7.866 127.282 119.300 0.193 0.000 2.319 223 C HA 0.566 5.025 4.460 -0.000 0.000 0.323 223 C C -0.405 174.722 174.990 0.229 0.000 1.277 223 C CA -0.349 58.800 59.018 0.219 0.000 1.517 223 C CB 0.140 27.933 27.740 0.088 0.000 2.206 223 C HN 0.747 nan 8.230 nan 0.000 0.486 224 K N 4.189 124.727 120.400 0.230 0.000 2.422 224 K HA 0.523 4.843 4.320 -0.000 0.000 0.251 224 K C 0.140 176.728 176.600 -0.020 0.000 0.933 224 K CA -0.342 55.983 56.287 0.063 0.000 0.798 224 K CB 2.102 34.560 32.500 -0.070 0.000 1.238 224 K HN 0.889 nan 8.250 nan 0.000 0.428 225 G N 0.606 109.371 108.800 -0.059 0.000 2.527 225 G HA2 0.346 4.305 3.960 -0.000 0.000 0.248 225 G HA3 0.346 4.305 3.960 -0.000 0.000 0.248 225 G C -0.524 174.179 174.900 -0.329 0.000 1.231 225 G CA -0.400 44.562 45.100 -0.230 0.000 0.838 225 G HN 0.228 nan 8.290 nan 0.000 0.570 226 V N 2.853 122.511 119.914 -0.426 0.000 2.357 226 V HA 0.152 4.272 4.120 -0.000 0.000 0.284 226 V C 0.511 176.462 176.094 -0.239 0.000 1.018 226 V CA -0.861 61.263 62.300 -0.295 0.000 0.841 226 V CB 1.293 32.960 31.823 -0.260 0.000 0.991 226 V HN 0.739 nan 8.190 nan 0.000 0.437 227 N N 3.090 121.698 118.700 -0.155 0.000 2.135 227 N HA -0.009 4.731 4.740 -0.000 0.000 0.186 227 N C 0.562 176.044 175.510 -0.047 0.000 1.027 227 N CA 1.044 54.033 53.050 -0.101 0.000 0.849 227 N CB 0.161 38.604 38.487 -0.073 0.000 1.002 227 N HN 0.549 nan 8.380 nan 0.000 0.425 228 K N 2.127 122.532 120.400 0.009 0.000 2.296 228 K HA 0.203 4.522 4.320 -0.000 0.000 0.257 228 K C 0.116 176.711 176.600 -0.009 0.000 1.088 228 K CA -0.086 56.210 56.287 0.015 0.000 0.980 228 K CB 1.312 33.854 32.500 0.070 0.000 1.430 228 K HN 0.089 nan 8.250 nan 0.000 0.441 229 E N 0.999 121.213 120.200 0.023 0.000 2.001 229 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 229 E C 1.585 178.260 176.600 0.125 0.000 0.994 229 E CA 1.255 57.726 56.400 0.119 0.000 0.815 229 E CB -0.453 29.300 29.700 0.088 0.000 0.770 229 E HN 0.556 nan 8.360 nan 0.000 0.453 230 Y N 1.364 121.644 120.300 -0.033 0.000 2.096 230 Y HA -0.271 4.279 4.550 -0.000 0.000 0.278 230 Y C 1.851 177.646 175.900 -0.175 0.000 1.192 230 Y CA 1.737 59.787 58.100 -0.084 0.000 1.143 230 Y CB -0.149 38.258 38.460 -0.089 0.000 0.963 230 Y HN -0.013 nan 8.280 nan 0.000 0.505 231 L N -1.004 120.114 121.223 -0.175 0.000 2.291 231 L HA -0.164 4.175 4.340 -0.000 0.000 0.214 231 L C 2.313 178.650 176.870 -0.888 0.000 1.120 231 L CA 1.046 55.569 54.840 -0.528 0.000 0.799 231 L CB -0.487 41.185 42.059 -0.645 0.000 0.925 231 L HN 0.375 nan 8.230 nan 0.000 0.446 232 M N -0.356 118.874 119.600 -0.617 0.000 2.098 232 M HA -0.220 4.259 4.480 -0.000 0.000 0.262 232 M C 2.303 178.276 176.300 -0.546 0.000 1.072 232 M CA 1.828 56.874 55.300 -0.425 0.000 1.133 232 M CB -0.600 32.009 32.600 0.016 0.000 1.344 232 M HN 0.128 nan 8.290 nan 0.000 0.414 233 Y N 0.399 120.174 120.300 -0.874 0.000 2.081 233 Y HA -0.263 4.287 4.550 -0.001 0.000 0.280 233 Y C 2.322 177.808 175.900 -0.689 0.000 1.163 233 Y CA 2.425 59.886 58.100 -1.066 0.000 1.135 233 Y CB -0.874 36.938 38.460 -1.081 0.000 0.970 233 Y HN 0.344 nan 8.280 nan 0.000 0.498 234 S N 0.244 115.548 115.700 -0.659 0.000 2.374 234 S HA -0.294 4.176 4.470 -0.000 0.000 0.227 234 S C 2.192 176.537 174.600 -0.425 0.000 1.037 234 S CA 1.404 59.262 58.200 -0.569 0.000 1.024 234 S CB -0.907 62.005 63.200 -0.480 0.000 0.861 234 S HN 0.658 nan 8.310 nan 0.000 0.456 235 A N 0.586 123.181 122.820 -0.377 0.000 2.014 235 A HA 0.156 4.476 4.320 -0.000 0.000 0.218 235 A C 2.015 179.514 177.584 -0.142 0.000 1.163 235 A CA 0.778 52.729 52.037 -0.145 0.000 0.652 235 A CB -0.427 18.573 19.000 0.000 0.000 0.808 235 A HN 0.463 nan 8.150 nan 0.000 0.449 236 L N -0.258 120.649 121.223 -0.527 0.000 2.270 236 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 236 L C 2.851 179.491 176.870 -0.383 0.000 1.104 236 L CA 1.515 55.906 54.840 -0.748 0.000 0.804 236 L CB -0.465 40.828 42.059 -1.277 0.000 0.937 236 L HN 0.619 nan 8.230 nan 0.000 0.450 237 T N -3.080 111.217 114.554 -0.428 0.000 3.023 237 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 237 T C 1.929 176.592 174.700 -0.061 0.000 1.093 237 T CA 0.448 62.422 62.100 -0.211 0.000 1.129 237 T CB 0.046 68.666 68.868 -0.413 0.000 0.899 237 T HN 0.201 nan 8.240 nan 0.000 0.491 238 R N 1.054 121.534 120.500 -0.033 0.000 2.056 238 R HA 0.167 4.507 4.340 -0.000 0.000 0.220 238 R C -0.174 176.159 176.300 0.055 0.000 1.187 238 R CA 1.305 57.419 56.100 0.023 0.000 0.932 238 R CB -0.008 30.301 30.300 0.015 0.000 0.821 238 R HN 0.422 nan 8.270 nan 0.000 0.449 239 D N -1.773 118.678 120.400 0.084 0.000 2.540 239 D HA -0.014 4.626 4.640 -0.000 0.000 0.201 239 D C -2.573 173.522 176.300 -0.341 0.000 0.980 239 D CA -0.636 53.283 54.000 -0.135 0.000 0.896 239 D CB 0.745 41.492 40.800 -0.088 0.000 3.727 239 D HN 0.074 nan 8.370 nan 0.000 0.466 240 P HA 0.230 nan 4.420 nan 0.000 0.277 240 P C -0.675 176.191 177.300 -0.724 0.000 1.617 240 P CA 0.194 62.861 63.100 -0.721 0.000 0.829 240 P CB -1.013 30.153 31.700 -0.889 0.000 1.774 241 F N -0.180 119.750 119.950 -0.034 0.000 2.563 241 F HA 0.452 4.978 4.527 -0.001 0.000 0.316 241 F C 0.544 176.353 175.800 0.014 0.000 1.076 241 F CA -0.835 57.170 58.000 0.008 0.000 0.921 241 F CB 2.000 40.997 39.000 -0.005 0.000 1.209 241 F HN -0.195 nan 8.300 nan 0.000 0.462 242 S N 0.362 116.220 115.700 0.264 0.000 2.570 242 S HA 0.693 5.163 4.470 -0.000 0.000 0.286 242 S C -1.011 173.726 174.600 0.230 0.000 1.099 242 S CA -1.007 57.298 58.200 0.174 0.000 0.913 242 S CB 1.785 65.043 63.200 0.097 0.000 1.085 242 S HN 0.351 nan 8.310 nan 0.000 0.480 243 V N 2.503 122.512 119.914 0.159 0.000 2.637 243 V HA 0.194 4.314 4.120 -0.000 0.000 0.296 243 V C 0.729 176.825 176.094 0.003 0.000 1.046 243 V CA 0.163 62.495 62.300 0.053 0.000 1.066 243 V CB 0.293 32.140 31.823 0.041 0.000 0.968 243 V HN 0.934 nan 8.190 nan 0.000 0.483 244 I N 2.389 122.919 120.570 -0.066 0.000 3.194 244 I HA 0.245 4.415 4.170 -0.000 0.000 0.271 244 I C 0.621 176.671 176.117 -0.111 0.000 1.150 244 I CA 0.297 61.559 61.300 -0.064 0.000 1.440 244 I CB 0.419 38.384 38.000 -0.059 0.000 1.276 244 I HN 0.790 nan 8.210 nan 0.000 0.457 245 E N 1.799 121.894 120.200 -0.175 0.000 2.392 245 E HA 0.578 4.928 4.350 -0.000 0.000 0.279 245 E C -1.340 175.197 176.600 -0.105 0.000 0.964 245 E CA -0.927 55.354 56.400 -0.199 0.000 0.777 245 E CB 2.199 31.645 29.700 -0.422 0.000 1.249 245 E HN 0.245 nan 8.360 nan 0.000 0.449 246 E N 0.162 120.373 120.200 0.018 0.000 2.451 246 E HA 0.169 4.519 4.350 -0.000 0.000 0.295 246 E C -0.593 176.060 176.600 0.089 0.000 0.966 246 E CA -0.686 55.752 56.400 0.065 0.000 0.808 246 E CB 1.222 31.023 29.700 0.169 0.000 1.242 246 E HN 0.478 nan 8.360 nan 0.000 0.412 247 S N 2.936 118.620 115.700 -0.026 0.000 2.595 247 S HA 0.077 4.546 4.470 -0.000 0.000 0.235 247 S C 0.721 175.434 174.600 0.188 0.000 0.974 247 S CA 0.293 58.531 58.200 0.062 0.000 0.942 247 S CB -0.337 62.852 63.200 -0.018 0.000 0.766 247 S HN 0.496 nan 8.310 nan 0.000 0.536 248 L N -0.971 120.453 121.223 0.335 0.000 2.786 248 L HA 0.498 4.838 4.340 -0.000 0.000 0.259 248 L C -2.855 174.229 176.870 0.357 0.000 1.099 248 L CA -2.380 52.661 54.840 0.335 0.000 0.995 248 L CB 1.440 43.701 42.059 0.338 0.000 1.580 248 L HN -0.082 nan 8.230 nan 0.000 0.373 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.263 63.100 0.272 0.000 0.800 249 P CB 0.000 31.800 31.700 0.167 0.000 0.726