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 3fpn_1_A DATA FIRST_RESID -3 DATA SEQUENCE SHMXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXTIEQMV DRLLSYPERT DATA SEQUENCE KMQILAPIVS GKKGTHAKTL EDIRKQGYVR VRIDREMREL TGDIELEKNK DATA SEQUENCE KHSIDVVVDR IIIKDGIAAR LADSLETALK LADGKVVVDV IGEGELLFS 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 -3 S HA 0.000 nan 4.470 nan 0.000 0.327 -3 S C 0.000 174.488 174.600 -0.186 0.000 1.055 -3 S CA 0.000 58.132 58.200 -0.113 0.000 1.107 -3 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 -2 H N 1.860 120.936 119.070 0.009 0.000 2.821 -2 H HA 0.549 5.113 4.556 0.014 0.000 0.262 -2 H C 0.117 175.437 175.328 -0.012 0.000 1.402 -2 H CA 0.006 56.057 56.048 0.004 0.000 1.293 -2 H CB -0.173 29.591 29.762 0.002 0.000 1.533 -2 H HN 0.237 nan 8.280 nan 0.000 0.528 132 I N 0.890 121.432 120.570 -0.047 0.000 2.286 132 I HA -0.096 3.546 4.170 -0.880 0.000 0.248 132 I C 2.558 178.635 176.117 -0.067 0.000 1.115 132 I CA 2.036 63.305 61.300 -0.051 0.000 1.392 132 I CB -1.107 36.882 38.000 -0.018 0.000 1.065 132 I HN 0.988 nan 8.210 nan 0.000 0.418 133 E N 0.953 121.121 120.200 -0.053 0.000 2.085 133 E HA -0.271 3.551 4.350 -0.880 0.000 0.194 133 E C 2.164 178.717 176.600 -0.077 0.000 0.994 133 E CA 1.432 57.803 56.400 -0.049 0.000 0.801 133 E CB 0.023 29.703 29.700 -0.033 0.000 0.743 133 E HN 0.539 nan 8.360 nan 0.000 0.453 134 Q N -0.397 119.339 119.800 -0.107 0.000 2.079 134 Q HA -0.150 3.662 4.340 -0.880 0.000 0.200 134 Q C 2.299 178.140 176.000 -0.264 0.000 0.974 134 Q CA 1.710 57.423 55.803 -0.150 0.000 0.840 134 Q CB -0.040 28.608 28.738 -0.151 0.000 0.898 134 Q HN 0.427 nan 8.270 nan 0.000 0.430 135 M N -0.433 118.947 119.600 -0.367 0.000 2.086 135 M HA -0.167 3.785 4.480 -0.880 0.000 0.261 135 M C 2.235 178.402 176.300 -0.222 0.000 1.067 135 M CA 1.141 56.077 55.300 -0.607 0.000 1.116 135 M CB -0.209 32.092 32.600 -0.497 0.000 1.348 135 M HN 0.062 nan 8.290 nan 0.000 0.407 136 V N 0.343 120.198 119.914 -0.098 0.000 2.307 136 V HA -0.263 3.329 4.120 -0.880 0.000 0.245 136 V C 1.842 177.942 176.094 0.009 0.000 1.045 136 V CA 1.840 64.134 62.300 -0.010 0.000 1.024 136 V CB -0.679 31.140 31.823 -0.007 0.000 0.651 136 V HN 0.400 nan 8.190 nan 0.000 0.449 137 D N -0.375 120.015 120.400 -0.018 0.000 2.178 137 D HA -0.171 3.941 4.640 -0.880 0.000 0.201 137 D C 2.327 178.652 176.300 0.042 0.000 0.980 137 D CA 1.049 55.053 54.000 0.007 0.000 0.842 137 D CB -0.168 40.624 40.800 -0.013 0.000 0.948 137 D HN 0.174 nan 8.370 nan 0.000 0.472 138 R N 0.955 121.474 120.500 0.031 0.000 2.073 138 R HA -0.029 3.783 4.340 -0.880 0.000 0.234 138 R C 2.364 178.838 176.300 0.290 0.000 1.134 138 R CA 0.967 57.152 56.100 0.142 0.000 0.952 138 R CB -0.852 29.537 30.300 0.150 0.000 0.850 138 R HN 0.193 nan 8.270 nan 0.000 0.433 139 L N 0.028 121.404 121.223 0.254 0.000 2.083 139 L HA -0.112 3.700 4.340 -0.880 0.000 0.209 139 L C 2.158 179.173 176.870 0.243 0.000 1.083 139 L CA 0.990 55.970 54.840 0.233 0.000 0.752 139 L CB -0.457 41.675 42.059 0.123 0.000 0.899 139 L HN 0.191 nan 8.230 nan 0.000 0.433 140 L N -0.065 121.254 121.223 0.160 0.000 2.456 140 L HA -0.112 3.700 4.340 -0.880 0.000 0.224 140 L C 2.603 179.551 176.870 0.129 0.000 1.148 140 L CA 0.905 55.818 54.840 0.122 0.000 0.825 140 L CB -0.447 41.654 42.059 0.069 0.000 0.937 140 L HN 0.379 nan 8.230 nan 0.000 0.450 141 S N -1.930 113.865 115.700 0.159 0.000 2.527 141 S HA -0.049 3.892 4.470 -0.880 0.000 0.222 141 S C 0.691 175.298 174.600 0.012 0.000 0.985 141 S CA -0.232 58.007 58.200 0.065 0.000 0.921 141 S CB -0.343 62.864 63.200 0.012 0.000 0.772 141 S HN 0.256 nan 8.310 nan 0.000 0.529 142 Y N 3.056 123.375 120.300 0.030 0.000 2.379 142 Y HA 0.381 4.402 4.550 -0.883 0.000 0.337 142 Y C -1.969 173.942 175.900 0.018 0.000 1.238 142 Y CA -2.125 55.990 58.100 0.025 0.000 1.405 142 Y CB -0.006 38.470 38.460 0.027 0.000 1.310 142 Y HN 0.137 nan 8.280 nan 0.000 0.569 143 P HA -0.006 nan 4.420 nan 0.000 0.269 143 P C -0.817 176.539 177.300 0.092 0.000 1.215 143 P CA -0.155 62.993 63.100 0.081 0.000 0.780 143 P CB 0.474 32.210 31.700 0.060 0.000 0.898 144 E N 2.014 122.250 120.200 0.060 0.000 2.467 144 E HA -0.100 3.722 4.350 -0.880 0.000 0.264 144 E C 0.542 177.170 176.600 0.046 0.000 1.020 144 E CA 0.374 56.803 56.400 0.049 0.000 0.945 144 E CB 0.067 29.787 29.700 0.034 0.000 0.942 144 E HN 0.408 nan 8.360 nan 0.000 0.449 145 R N -0.842 119.681 120.500 0.038 0.000 3.653 145 R HA -0.132 3.680 4.340 -0.880 0.000 0.485 145 R C -0.229 176.090 176.300 0.032 0.000 0.840 145 R CA 0.863 56.981 56.100 0.030 0.000 1.409 145 R CB -2.223 28.092 30.300 0.025 0.000 2.089 145 R HN 0.485 nan 8.270 nan 0.000 0.482 146 T N 3.079 117.662 114.554 0.049 0.000 2.829 146 T HA 0.127 3.949 4.350 -0.880 0.000 0.293 146 T C 0.497 175.198 174.700 0.001 0.000 0.970 146 T CA 0.413 62.539 62.100 0.044 0.000 1.168 146 T CB 0.780 69.705 68.868 0.095 0.000 0.911 146 T HN 0.067 nan 8.240 nan 0.000 0.535 147 K N 3.917 124.310 120.400 -0.012 0.000 2.205 147 K HA 0.555 4.347 4.320 -0.880 0.000 0.279 147 K C -0.116 176.446 176.600 -0.064 0.000 1.027 147 K CA -0.202 56.068 56.287 -0.028 0.000 0.932 147 K CB 0.910 33.400 32.500 -0.017 0.000 1.032 147 K HN 0.519 nan 8.250 nan 0.000 0.466 148 M N 1.932 121.490 119.600 -0.070 0.000 2.484 148 M HA 0.259 4.211 4.480 -0.880 0.000 0.289 148 M C -1.083 175.177 176.300 -0.067 0.000 1.206 148 M CA -0.775 54.466 55.300 -0.099 0.000 0.892 148 M CB 2.753 35.267 32.600 -0.143 0.000 1.712 148 M HN 0.362 nan 8.290 nan 0.000 0.462 149 Q N 2.432 122.189 119.800 -0.071 0.000 2.331 149 Q HA 0.619 4.431 4.340 -0.880 0.000 0.267 149 Q C -1.263 174.701 176.000 -0.059 0.000 1.006 149 Q CA -0.519 55.254 55.803 -0.051 0.000 0.818 149 Q CB 2.830 31.541 28.738 -0.044 0.000 1.276 149 Q HN 0.636 nan 8.270 nan 0.000 0.450 150 I N 4.208 124.755 120.570 -0.038 0.000 2.304 150 I HA 0.275 3.917 4.170 -0.880 0.000 0.291 150 I C -0.557 175.538 176.117 -0.037 0.000 1.018 150 I CA -0.288 60.991 61.300 -0.035 0.000 1.260 150 I CB 0.552 38.549 38.000 -0.004 0.000 1.390 150 I HN 0.340 nan 8.210 nan 0.000 0.475 151 L N 6.135 127.324 121.223 -0.057 0.000 2.334 151 L HA 0.711 4.523 4.340 -0.880 0.000 0.276 151 L C 0.107 176.933 176.870 -0.073 0.000 1.014 151 L CA -0.796 54.004 54.840 -0.068 0.000 0.815 151 L CB 1.878 43.893 42.059 -0.074 0.000 1.268 151 L HN 0.585 nan 8.230 nan 0.000 0.428 152 A N 3.975 126.738 122.820 -0.095 0.000 2.253 152 A HA 0.591 4.383 4.320 -0.880 0.000 0.316 152 A C -2.328 175.197 177.584 -0.098 0.000 1.327 152 A CA -1.434 50.545 52.037 -0.098 0.000 0.917 152 A CB 0.113 19.029 19.000 -0.140 0.000 1.162 152 A HN 0.410 nan 8.150 nan 0.000 0.535 153 P HA 0.128 nan 4.420 nan 0.000 0.238 153 P C 0.839 178.094 177.300 -0.075 0.000 1.794 153 P CA -0.163 62.892 63.100 -0.074 0.000 1.088 153 P CB -0.278 31.384 31.700 -0.062 0.000 1.923 154 I N -0.153 120.362 120.570 -0.091 0.000 2.439 154 I HA 0.026 3.668 4.170 -0.880 0.000 0.251 154 I C 0.168 176.230 176.117 -0.092 0.000 1.139 154 I CA 0.782 62.029 61.300 -0.088 0.000 1.438 154 I CB -0.058 37.881 38.000 -0.101 0.000 1.085 154 I HN -0.154 nan 8.210 nan 0.000 0.427 155 V N 1.851 121.694 119.914 -0.119 0.000 2.569 155 V HA 0.402 3.994 4.120 -0.880 0.000 0.301 155 V C -0.506 175.521 176.094 -0.112 0.000 1.044 155 V CA -0.374 61.834 62.300 -0.152 0.000 0.874 155 V CB 1.706 33.332 31.823 -0.328 0.000 1.002 155 V HN 0.440 nan 8.190 nan 0.000 0.424 156 S N 3.008 118.664 115.700 -0.073 0.000 2.707 156 S HA 0.636 4.578 4.470 -0.880 0.000 0.312 156 S C 0.558 175.141 174.600 -0.028 0.000 1.116 156 S CA 0.161 58.332 58.200 -0.048 0.000 1.078 156 S CB 1.182 64.359 63.200 -0.039 0.000 0.997 156 S HN 2.304 nan 8.310 nan 0.000 0.477 157 G N 3.182 111.969 108.800 -0.021 0.000 2.323 157 G HA2 -0.200 3.232 3.960 -0.880 0.000 0.292 157 G HA3 -0.200 3.232 3.960 -0.880 0.000 0.292 157 G C -0.299 174.610 174.900 0.015 0.000 1.040 157 G CA 0.050 45.144 45.100 -0.010 0.000 0.942 157 G HN 0.727 nan 8.290 nan 0.000 0.506 158 K N 0.058 120.491 120.400 0.056 0.000 2.270 158 K HA 0.405 4.197 4.320 -0.880 0.000 0.255 158 K C 0.630 177.392 176.600 0.271 0.000 0.936 158 K CA -0.797 55.573 56.287 0.138 0.000 0.809 158 K CB 2.071 34.672 32.500 0.167 0.000 1.131 158 K HN 0.274 nan 8.250 nan 0.000 0.427 159 K N 0.341 120.833 120.400 0.153 0.000 2.149 159 K HA 0.429 4.221 4.320 -0.880 0.000 0.245 159 K C 0.379 176.982 176.600 0.006 0.000 1.024 159 K CA 0.326 56.676 56.287 0.104 0.000 0.899 159 K CB 0.463 32.975 32.500 0.020 0.000 1.038 159 K HN 0.855 nan 8.250 nan 0.000 0.496 160 G N -0.552 108.182 108.800 -0.110 0.000 2.539 160 G HA2 -0.185 3.247 3.960 -0.880 0.000 0.686 160 G HA3 -0.185 3.247 3.960 -0.880 0.000 0.686 160 G C 0.507 175.143 174.900 -0.440 0.000 1.258 160 G CA -0.247 44.626 45.100 -0.378 0.000 0.846 160 G HN 0.567 nan 8.290 nan 0.000 0.647 161 T N -2.235 112.134 114.554 -0.309 0.000 2.867 161 T HA -0.002 3.820 4.350 -0.880 0.000 0.268 161 T C 1.307 175.897 174.700 -0.182 0.000 1.057 161 T CA 1.861 63.840 62.100 -0.201 0.000 1.136 161 T CB -0.369 68.434 68.868 -0.108 0.000 0.874 161 T HN 1.850 nan 8.240 nan 0.000 0.466 162 H N 0.037 119.090 119.070 -0.028 0.000 2.820 162 H HA -0.177 3.851 4.556 -0.879 0.000 0.295 162 H C 1.539 176.845 175.328 -0.037 0.000 1.187 162 H CA 0.482 56.513 56.048 -0.029 0.000 1.144 162 H CB -1.977 27.763 29.762 -0.036 0.000 1.354 162 H HN 0.658 nan 8.280 nan 0.000 0.395 163 A N 1.051 123.881 122.820 0.017 0.000 1.877 163 A HA -0.239 3.553 4.320 -0.880 0.000 0.216 163 A C 2.358 179.954 177.584 0.020 0.000 1.186 163 A CA 2.068 54.109 52.037 0.008 0.000 0.620 163 A CB -0.189 18.804 19.000 -0.012 0.000 0.822 163 A HN 0.539 nan 8.150 nan 0.000 0.443 164 K N -0.326 120.088 120.400 0.023 0.000 2.063 164 K HA -0.081 3.711 4.320 -0.880 0.000 0.208 164 K C 1.610 178.230 176.600 0.034 0.000 1.048 164 K CA 2.191 58.493 56.287 0.025 0.000 0.928 164 K CB -1.575 30.939 32.500 0.023 0.000 0.713 164 K HN 0.281 nan 8.250 nan 0.000 0.442 165 T N 1.565 116.149 114.554 0.049 0.000 2.674 165 T HA 0.003 3.825 4.350 -0.880 0.000 0.265 165 T C 1.751 176.466 174.700 0.025 0.000 1.039 165 T CA 1.521 63.645 62.100 0.039 0.000 1.150 165 T CB -0.386 68.512 68.868 0.050 0.000 0.864 165 T HN 0.112 nan 8.240 nan 0.000 0.427 166 L N 0.698 121.937 121.223 0.027 0.000 2.079 166 L HA -0.139 3.673 4.340 -0.880 0.000 0.210 166 L C 2.723 179.608 176.870 0.024 0.000 1.081 166 L CA 1.436 56.286 54.840 0.017 0.000 0.752 166 L CB -0.589 41.476 42.059 0.010 0.000 0.896 166 L HN 0.369 nan 8.230 nan 0.000 0.433 167 E N -0.070 120.145 120.200 0.024 0.000 2.051 167 E HA -0.218 3.604 4.350 -0.880 0.000 0.192 167 E C 1.793 178.414 176.600 0.034 0.000 0.991 167 E CA 1.336 57.751 56.400 0.025 0.000 0.799 167 E CB -0.045 29.666 29.700 0.019 0.000 0.748 167 E HN 0.442 nan 8.360 nan 0.000 0.449 168 D N 0.676 121.098 120.400 0.036 0.000 2.117 168 D HA -0.152 3.960 4.640 -0.880 0.000 0.197 168 D C 2.150 178.495 176.300 0.075 0.000 0.987 168 D CA 1.038 55.066 54.000 0.046 0.000 0.829 168 D CB -0.233 40.590 40.800 0.039 0.000 0.961 168 D HN 0.345 nan 8.370 nan 0.000 0.460 169 I N -1.314 119.302 120.570 0.076 0.000 2.315 169 I HA -0.097 3.545 4.170 -0.880 0.000 0.248 169 I C 2.461 178.688 176.117 0.183 0.000 1.117 169 I CA 0.888 62.270 61.300 0.137 0.000 1.404 169 I CB -0.272 37.753 38.000 0.041 0.000 1.071 169 I HN -0.175 nan 8.210 nan 0.000 0.419 170 R N 1.706 122.266 120.500 0.100 0.000 2.081 170 R HA -0.178 3.634 4.340 -0.880 0.000 0.235 170 R C 2.415 178.748 176.300 0.055 0.000 1.131 170 R CA 1.758 57.903 56.100 0.075 0.000 0.960 170 R CB -0.181 30.145 30.300 0.043 0.000 0.856 170 R HN 0.373 nan 8.270 nan 0.000 0.436 171 K N 0.242 120.672 120.400 0.050 0.000 2.209 171 K HA -0.153 3.639 4.320 -0.880 0.000 0.204 171 K C 1.787 178.401 176.600 0.023 0.000 1.048 171 K CA 1.362 57.667 56.287 0.030 0.000 0.940 171 K CB 0.137 32.654 32.500 0.029 0.000 0.729 171 K HN 0.296 nan 8.250 nan 0.000 0.451 172 Q N -1.238 118.597 119.800 0.059 0.000 2.444 172 Q HA 0.031 3.843 4.340 -0.880 0.000 0.206 172 Q C 0.631 176.545 176.000 -0.144 0.000 0.948 172 Q CA 0.568 56.387 55.803 0.027 0.000 0.946 172 Q CB 0.683 29.529 28.738 0.180 0.000 1.027 172 Q HN 0.572 nan 8.270 nan 0.000 0.513 173 G N -0.193 108.546 108.800 -0.101 0.000 2.157 173 G HA2 -0.269 3.163 3.960 -0.880 0.000 0.239 173 G HA3 -0.269 3.163 3.960 -0.880 0.000 0.239 173 G C -0.340 174.419 174.900 -0.235 0.000 0.982 173 G CA -0.421 44.575 45.100 -0.174 0.000 0.650 173 G HN 0.262 nan 8.290 nan 0.000 0.527 174 Y N -0.604 119.694 120.300 -0.004 0.000 2.457 174 Y HA 0.377 4.400 4.550 -0.878 0.000 0.341 174 Y C 1.766 177.662 175.900 -0.006 0.000 1.240 174 Y CA 0.517 58.614 58.100 -0.005 0.000 1.437 174 Y CB 1.099 39.555 38.460 -0.006 0.000 1.328 174 Y HN -0.037 nan 8.280 nan 0.000 0.588 175 V N 0.661 120.669 119.914 0.157 0.000 2.854 175 V HA 0.198 3.790 4.120 -0.880 0.000 0.236 175 V C 0.289 176.424 176.094 0.068 0.000 1.157 175 V CA 0.285 62.631 62.300 0.077 0.000 1.187 175 V CB 0.011 31.860 31.823 0.043 0.000 0.949 175 V HN 0.489 nan 8.190 nan 0.000 0.488 176 R N 0.502 121.046 120.500 0.074 0.000 2.445 176 R HA 0.648 4.460 4.340 -0.880 0.000 0.308 176 R C -1.074 175.239 176.300 0.022 0.000 0.961 176 R CA -0.142 55.981 56.100 0.038 0.000 0.862 176 R CB 2.012 32.330 30.300 0.030 0.000 1.144 176 R HN 0.301 nan 8.270 nan 0.000 0.447 177 V N -0.162 119.754 119.914 0.002 0.000 3.040 177 V HA 0.645 4.237 4.120 -0.880 0.000 0.312 177 V C -0.669 175.412 176.094 -0.021 0.000 1.115 177 V CA -1.196 61.092 62.300 -0.021 0.000 0.998 177 V CB 2.092 33.898 31.823 -0.028 0.000 1.042 177 V HN 0.698 nan 8.190 nan 0.000 0.433 178 R N 2.241 122.721 120.500 -0.032 0.000 2.246 178 R HA 0.712 4.524 4.340 -0.880 0.000 0.332 178 R C -1.285 174.999 176.300 -0.026 0.000 0.974 178 R CA -0.506 55.578 56.100 -0.026 0.000 0.837 178 R CB 0.825 31.106 30.300 -0.031 0.000 1.145 178 R HN 0.868 nan 8.270 nan 0.000 0.467 179 I N 4.521 125.083 120.570 -0.014 0.000 2.382 179 I HA 0.162 3.804 4.170 -0.880 0.000 0.286 179 I C -0.370 175.760 176.117 0.022 0.000 1.002 179 I CA -0.743 60.554 61.300 -0.004 0.000 1.135 179 I CB 1.878 39.870 38.000 -0.014 0.000 1.288 179 I HN 0.703 nan 8.210 nan 0.000 0.448 180 D N 5.889 126.314 120.400 0.041 0.000 2.701 180 D HA -0.258 3.854 4.640 -0.880 0.000 0.235 180 D C 1.090 177.403 176.300 0.022 0.000 1.155 180 D CA 1.154 55.184 54.000 0.049 0.000 0.649 180 D CB -0.595 40.263 40.800 0.097 0.000 1.050 180 D HN 0.862 nan 8.370 nan 0.000 0.425 181 R N -1.191 119.312 120.500 0.006 0.000 3.963 181 R HA -0.255 3.557 4.340 -0.880 0.000 0.394 181 R C -1.048 175.252 176.300 -0.001 0.000 1.131 181 R CA 1.507 57.606 56.100 -0.002 0.000 1.059 181 R CB -1.427 28.871 30.300 -0.003 0.000 1.614 181 R HN 0.449 nan 8.270 nan 0.000 0.546 182 E N 1.070 121.272 120.200 0.003 0.000 2.158 182 E HA 0.293 4.115 4.350 -0.880 0.000 0.271 182 E C -0.139 176.459 176.600 -0.003 0.000 0.911 182 E CA -0.853 55.548 56.400 0.002 0.000 0.767 182 E CB 1.182 30.886 29.700 0.007 0.000 1.120 182 E HN 0.075 nan 8.360 nan 0.000 0.405 183 M N 3.196 122.793 119.600 -0.004 0.000 2.194 183 M HA 0.212 4.164 4.480 -0.880 0.000 0.347 183 M C -0.135 176.163 176.300 -0.002 0.000 1.439 183 M CA 0.645 55.941 55.300 -0.005 0.000 1.131 183 M CB -0.008 32.589 32.600 -0.005 0.000 1.733 183 M HN 0.379 nan 8.290 nan 0.000 0.467 184 R N 1.451 121.949 120.500 -0.002 0.000 2.795 184 R HA 0.444 4.256 4.340 -0.880 0.000 0.275 184 R C -0.643 175.659 176.300 0.003 0.000 0.981 184 R CA -0.779 55.321 56.100 -0.000 0.000 0.917 184 R CB 2.464 32.763 30.300 -0.003 0.000 1.202 184 R HN 0.595 nan 8.270 nan 0.000 0.469 185 E N 2.316 122.519 120.200 0.006 0.000 2.231 185 E HA 0.235 4.057 4.350 -0.880 0.000 0.277 185 E C -0.314 176.293 176.600 0.012 0.000 0.999 185 E CA -0.549 55.858 56.400 0.011 0.000 0.827 185 E CB 1.573 31.280 29.700 0.010 0.000 1.101 185 E HN 0.278 nan 8.360 nan 0.000 0.393 186 L N 1.253 122.489 121.223 0.021 0.000 2.464 186 L HA 0.044 3.856 4.340 -0.880 0.000 0.264 186 L C 0.771 177.651 176.870 0.017 0.000 1.199 186 L CA 0.235 55.089 54.840 0.023 0.000 0.818 186 L CB 0.192 42.275 42.059 0.041 0.000 1.102 186 L HN 0.777 nan 8.230 nan 0.000 0.473 187 T N -0.426 114.136 114.554 0.014 0.000 4.331 187 T HA -0.183 3.639 4.350 -0.880 0.000 0.323 187 T C 0.875 175.578 174.700 0.005 0.000 0.836 187 T CA 0.688 62.794 62.100 0.009 0.000 1.985 187 T CB -1.816 67.056 68.868 0.008 0.000 1.919 187 T HN 1.038 nan 8.240 nan 0.000 0.905 188 G N 0.588 109.390 108.800 0.004 0.000 3.189 188 G HA2 0.388 3.820 3.960 -0.880 0.000 0.225 188 G HA3 0.388 3.820 3.960 -0.880 0.000 0.225 188 G C 0.080 174.980 174.900 0.000 0.000 1.159 188 G CA 0.389 45.490 45.100 0.002 0.000 0.763 188 G HN 0.752 nan 8.290 nan 0.000 0.549 189 D N -0.449 119.951 120.400 -0.000 0.000 3.133 189 D HA -0.179 3.933 4.640 -0.880 0.000 0.239 189 D C -0.276 176.020 176.300 -0.006 0.000 1.136 189 D CA 0.277 54.276 54.000 -0.003 0.000 0.898 189 D CB -1.425 39.374 40.800 -0.002 0.000 0.959 189 D HN 0.226 nan 8.370 nan 0.000 0.415 190 I N 2.963 123.527 120.570 -0.009 0.000 2.325 190 I HA 0.265 3.907 4.170 -0.880 0.000 0.291 190 I C 0.620 176.722 176.117 -0.026 0.000 1.019 190 I CA -0.084 61.206 61.300 -0.018 0.000 1.302 190 I CB 1.169 39.157 38.000 -0.020 0.000 1.401 190 I HN 0.024 nan 8.210 nan 0.000 0.485 191 E N 7.260 127.441 120.200 -0.031 0.000 2.191 191 E HA 0.485 4.307 4.350 -0.880 0.000 0.263 191 E C -1.217 175.348 176.600 -0.059 0.000 0.881 191 E CA -0.805 55.573 56.400 -0.037 0.000 0.757 191 E CB 2.494 32.182 29.700 -0.020 0.000 1.147 191 E HN 0.233 nan 8.360 nan 0.000 0.414 192 L N 1.633 122.793 121.223 -0.104 0.000 2.334 192 L HA 0.333 4.145 4.340 -0.880 0.000 0.276 192 L C 0.662 177.503 176.870 -0.049 0.000 1.014 192 L CA -0.620 54.108 54.840 -0.186 0.000 0.815 192 L CB 1.012 42.733 42.059 -0.563 0.000 1.268 192 L HN 0.458 nan 8.230 nan 0.000 0.428 193 E N 2.680 122.938 120.200 0.097 0.000 2.415 193 E HA -0.052 3.770 4.350 -0.880 0.000 0.260 193 E C 0.725 177.446 176.600 0.202 0.000 1.016 193 E CA -0.089 56.395 56.400 0.139 0.000 0.924 193 E CB 1.328 31.108 29.700 0.134 0.000 0.961 193 E HN 0.357 nan 8.360 nan 0.000 0.459 194 K N 4.632 125.078 120.400 0.077 0.000 2.097 194 K HA -0.170 3.622 4.320 -0.880 0.000 0.206 194 K C 0.413 177.035 176.600 0.036 0.000 1.049 194 K CA 1.295 57.602 56.287 0.033 0.000 0.933 194 K CB 0.071 32.565 32.500 -0.011 0.000 0.717 194 K HN 0.514 nan 8.250 nan 0.000 0.442 195 N N 1.088 119.806 118.700 0.031 0.000 2.295 195 N HA -0.004 4.208 4.740 -0.880 0.000 0.221 195 N C -0.350 175.150 175.510 -0.016 0.000 1.129 195 N CA 0.012 53.064 53.050 0.004 0.000 0.836 195 N CB 0.645 39.132 38.487 0.000 0.000 1.040 195 N HN -0.004 nan 8.380 nan 0.000 0.494 196 K N 1.384 121.765 120.400 -0.031 0.000 2.375 196 K HA 0.304 4.096 4.320 -0.880 0.000 0.249 196 K C -0.710 175.663 176.600 -0.378 0.000 0.942 196 K CA -0.624 55.563 56.287 -0.166 0.000 0.806 196 K CB 1.819 34.221 32.500 -0.162 0.000 1.227 196 K HN -0.168 nan 8.250 nan 0.000 0.430 197 K N 2.674 122.878 120.400 -0.327 0.000 2.326 197 K HA 0.179 3.971 4.320 -0.880 0.000 0.275 197 K C -0.397 175.882 176.600 -0.534 0.000 1.018 197 K CA -0.233 55.892 56.287 -0.269 0.000 0.962 197 K CB 0.450 32.879 32.500 -0.119 0.000 0.953 197 K HN 0.563 nan 8.250 nan 0.000 0.475 198 H N -0.316 118.810 119.070 0.093 0.000 2.865 198 H HA 0.328 4.356 4.556 -0.881 0.000 0.372 198 H C -0.825 174.475 175.328 -0.047 0.000 1.173 198 H CA -0.828 55.244 56.048 0.039 0.000 1.147 198 H CB 2.235 32.053 29.762 0.093 0.000 1.805 198 H HN 0.440 nan 8.280 nan 0.000 0.553 199 S N 1.599 117.338 115.700 0.065 0.000 2.521 199 S HA 0.574 4.516 4.470 -0.880 0.000 0.295 199 S C -0.109 174.467 174.600 -0.040 0.000 1.098 199 S CA -0.678 57.509 58.200 -0.022 0.000 0.999 199 S CB 1.156 64.343 63.200 -0.022 0.000 1.034 199 S HN 0.359 nan 8.310 nan 0.000 0.483 200 I N 2.480 122.996 120.570 -0.091 0.000 2.478 200 I HA 0.381 4.023 4.170 -0.880 0.000 0.287 200 I C -1.210 174.852 176.117 -0.092 0.000 1.042 200 I CA -0.607 60.638 61.300 -0.092 0.000 1.067 200 I CB 1.941 39.864 38.000 -0.128 0.000 1.233 200 I HN 0.436 nan 8.210 nan 0.000 0.431 201 D N 6.043 126.396 120.400 -0.078 0.000 2.278 201 D HA 0.357 4.469 4.640 -0.880 0.000 0.245 201 D C -0.432 175.809 176.300 -0.098 0.000 1.052 201 D CA -0.341 53.607 54.000 -0.086 0.000 0.834 201 D CB 3.156 43.914 40.800 -0.070 0.000 1.194 201 D HN 0.044 nan 8.370 nan 0.000 0.481 202 V N 2.015 121.847 119.914 -0.138 0.000 2.461 202 V HA 0.097 3.689 4.120 -0.880 0.000 0.275 202 V C 0.547 176.567 176.094 -0.123 0.000 1.047 202 V CA -0.712 61.482 62.300 -0.177 0.000 0.955 202 V CB 1.532 33.134 31.823 -0.368 0.000 0.988 202 V HN 0.281 nan 8.190 nan 0.000 0.471 203 V N 6.698 126.575 119.914 -0.062 0.000 2.338 203 V HA 0.070 3.662 4.120 -0.880 0.000 0.255 203 V C 1.053 177.160 176.094 0.021 0.000 1.082 203 V CA 0.119 62.405 62.300 -0.022 0.000 0.951 203 V CB 0.736 32.557 31.823 -0.004 0.000 1.102 203 V HN 0.779 nan 8.190 nan 0.000 0.489 204 V N 2.606 122.526 119.914 0.010 0.000 2.323 204 V HA 0.012 3.604 4.120 -0.880 0.000 0.244 204 V C 0.783 176.932 176.094 0.091 0.000 1.041 204 V CA 1.648 64.001 62.300 0.088 0.000 1.025 204 V CB -0.085 31.771 31.823 0.054 0.000 0.656 204 V HN 0.903 nan 8.190 nan 0.000 0.451 205 D N -1.531 118.895 120.400 0.044 0.000 2.602 205 D HA 0.448 4.559 4.640 -0.880 0.000 0.236 205 D C -0.959 175.348 176.300 0.010 0.000 1.209 205 D CA -0.665 53.355 54.000 0.032 0.000 0.831 205 D CB 1.909 42.728 40.800 0.031 0.000 1.478 205 D HN 0.057 nan 8.370 nan 0.000 0.438 206 R N 1.658 122.163 120.500 0.007 0.000 2.507 206 R HA 0.507 4.319 4.340 -0.880 0.000 0.298 206 R C -0.607 175.691 176.300 -0.004 0.000 1.087 206 R CA -0.720 55.377 56.100 -0.004 0.000 0.917 206 R CB 1.050 31.349 30.300 -0.002 0.000 1.173 206 R HN 0.422 nan 8.270 nan 0.000 0.472 207 I N -0.756 119.807 120.570 -0.011 0.000 3.067 207 I HA 0.690 4.332 4.170 -0.880 0.000 0.312 207 I C -0.710 175.400 176.117 -0.011 0.000 1.073 207 I CA -1.056 60.240 61.300 -0.007 0.000 1.016 207 I CB 1.527 39.525 38.000 -0.004 0.000 1.227 207 I HN 0.399 nan 8.210 nan 0.000 0.456 208 I N 3.404 123.972 120.570 -0.003 0.000 2.498 208 I HA 0.372 4.014 4.170 -0.880 0.000 0.290 208 I C -0.650 175.472 176.117 0.008 0.000 1.032 208 I CA -0.815 60.486 61.300 0.000 0.000 1.073 208 I CB 1.813 39.816 38.000 0.005 0.000 1.251 208 I HN 0.405 nan 8.210 nan 0.000 0.426 209 I N 6.812 127.391 120.570 0.015 0.000 2.662 209 I HA 0.081 3.723 4.170 -0.880 0.000 0.285 209 I C 0.283 176.418 176.117 0.030 0.000 1.161 209 I CA 0.605 61.923 61.300 0.031 0.000 1.415 209 I CB -0.722 37.313 38.000 0.058 0.000 1.385 209 I HN 0.726 nan 8.210 nan 0.000 0.552 210 K N 4.035 124.452 120.400 0.027 0.000 2.617 210 K HA 0.399 4.191 4.320 -0.880 0.000 0.293 210 K C -1.445 175.168 176.600 0.021 0.000 1.034 210 K CA -0.998 55.303 56.287 0.023 0.000 0.884 210 K CB 0.930 33.440 32.500 0.017 0.000 1.541 210 K HN 0.100 nan 8.250 nan 0.000 0.409 211 D N 0.451 120.862 120.400 0.018 0.000 2.533 211 D HA 0.200 4.312 4.640 -0.880 0.000 0.236 211 D C 1.170 177.478 176.300 0.014 0.000 1.137 211 D CA 2.215 56.224 54.000 0.016 0.000 0.867 211 D CB 0.539 41.346 40.800 0.013 0.000 1.170 211 D HN 0.880 nan 8.370 nan 0.000 0.474 212 G N 1.963 110.771 108.800 0.014 0.000 2.179 212 G HA2 -0.350 3.082 3.960 -0.880 0.000 0.260 212 G HA3 -0.350 3.082 3.960 -0.880 0.000 0.260 212 G C 1.021 175.928 174.900 0.013 0.000 0.977 212 G CA 0.258 45.366 45.100 0.012 0.000 0.641 212 G HN 0.538 nan 8.290 nan 0.000 0.533 213 I N 1.265 121.844 120.570 0.016 0.000 3.176 213 I HA 0.368 4.010 4.170 -0.880 0.000 0.275 213 I C 2.647 178.774 176.117 0.018 0.000 1.298 213 I CA 1.776 63.086 61.300 0.017 0.000 1.445 213 I CB -0.225 37.787 38.000 0.019 0.000 1.075 213 I HN 0.422 nan 8.210 nan 0.000 0.482 214 A N 0.696 123.526 122.820 0.018 0.000 1.873 214 A HA -0.252 3.540 4.320 -0.880 0.000 0.218 214 A C 2.536 180.129 177.584 0.015 0.000 1.193 214 A CA 2.110 54.157 52.037 0.017 0.000 0.629 214 A CB -1.321 17.687 19.000 0.014 0.000 0.826 214 A HN 0.499 nan 8.150 nan 0.000 0.447 215 A N -0.516 122.312 122.820 0.013 0.000 1.902 215 A HA -0.188 3.604 4.320 -0.880 0.000 0.217 215 A C 2.260 179.852 177.584 0.015 0.000 1.181 215 A CA 1.985 54.029 52.037 0.012 0.000 0.623 215 A CB -0.532 18.474 19.000 0.010 0.000 0.818 215 A HN 0.608 nan 8.150 nan 0.000 0.443 216 R N -0.204 120.305 120.500 0.015 0.000 2.073 216 R HA -0.092 3.720 4.340 -0.880 0.000 0.234 216 R C 1.991 178.305 176.300 0.023 0.000 1.134 216 R CA 1.655 57.766 56.100 0.018 0.000 0.952 216 R CB -0.484 29.826 30.300 0.015 0.000 0.850 216 R HN 0.512 nan 8.270 nan 0.000 0.433 217 L N 0.388 121.626 121.223 0.024 0.000 2.012 217 L HA -0.197 3.615 4.340 -0.880 0.000 0.210 217 L C 2.792 179.683 176.870 0.034 0.000 1.073 217 L CA 1.511 56.370 54.840 0.032 0.000 0.748 217 L CB -0.755 41.325 42.059 0.035 0.000 0.891 217 L HN 0.380 nan 8.230 nan 0.000 0.431 218 A N 0.045 122.880 122.820 0.025 0.000 1.883 218 A HA -0.315 3.477 4.320 -0.880 0.000 0.217 218 A C 1.970 179.570 177.584 0.027 0.000 1.186 218 A CA 2.315 54.365 52.037 0.022 0.000 0.624 218 A CB -0.774 18.233 19.000 0.013 0.000 0.822 218 A HN 0.464 nan 8.150 nan 0.000 0.444 219 D N -0.767 119.648 120.400 0.026 0.000 2.084 219 D HA -0.103 4.009 4.640 -0.880 0.000 0.194 219 D C 2.190 178.514 176.300 0.039 0.000 0.990 219 D CA 1.764 55.782 54.000 0.029 0.000 0.826 219 D CB -0.077 40.737 40.800 0.024 0.000 0.971 219 D HN 0.330 nan 8.370 nan 0.000 0.453 220 S N -0.584 115.141 115.700 0.041 0.000 2.368 220 S HA -0.108 3.834 4.470 -0.880 0.000 0.225 220 S C 2.079 176.711 174.600 0.052 0.000 1.030 220 S CA 0.641 58.871 58.200 0.049 0.000 0.999 220 S CB -0.327 62.899 63.200 0.043 0.000 0.844 220 S HN 0.288 nan 8.310 nan 0.000 0.459 221 L N 1.248 122.503 121.223 0.054 0.000 2.012 221 L HA -0.166 3.646 4.340 -0.880 0.000 0.210 221 L C 2.616 179.520 176.870 0.057 0.000 1.073 221 L CA 1.394 56.275 54.840 0.068 0.000 0.748 221 L CB -0.566 41.544 42.059 0.085 0.000 0.891 221 L HN 0.350 nan 8.230 nan 0.000 0.431 222 E N -0.623 119.605 120.200 0.047 0.000 2.085 222 E HA -0.204 3.618 4.350 -0.880 0.000 0.194 222 E C 2.097 178.725 176.600 0.045 0.000 0.994 222 E CA 1.831 58.256 56.400 0.041 0.000 0.801 222 E CB -0.138 29.582 29.700 0.034 0.000 0.743 222 E HN 0.467 nan 8.360 nan 0.000 0.453 223 T N 0.909 115.496 114.554 0.055 0.000 2.684 223 T HA -0.196 3.626 4.350 -0.880 0.000 0.267 223 T C 1.986 176.716 174.700 0.051 0.000 1.036 223 T CA 1.381 63.525 62.100 0.075 0.000 1.148 223 T CB -0.265 68.670 68.868 0.112 0.000 0.863 223 T HN 0.266 nan 8.240 nan 0.000 0.436 224 A N 1.102 123.941 122.820 0.032 0.000 1.877 224 A HA 0.012 3.804 4.320 -0.880 0.000 0.216 224 A C 2.318 179.901 177.584 -0.002 0.000 1.186 224 A CA 1.239 53.272 52.037 -0.006 0.000 0.620 224 A CB -0.881 18.117 19.000 -0.004 0.000 0.822 224 A HN 0.471 nan 8.150 nan 0.000 0.443 225 L N -0.644 120.593 121.223 0.023 0.000 2.046 225 L HA -0.222 3.590 4.340 -0.880 0.000 0.208 225 L C 2.595 179.477 176.870 0.020 0.000 1.077 225 L CA 1.773 56.629 54.840 0.027 0.000 0.747 225 L CB -0.421 41.664 42.059 0.043 0.000 0.896 225 L HN 0.342 nan 8.230 nan 0.000 0.432 226 K N -0.436 119.978 120.400 0.023 0.000 2.057 226 K HA -0.198 3.594 4.320 -0.880 0.000 0.207 226 K C 2.061 178.667 176.600 0.011 0.000 1.049 226 K CA 1.117 57.418 56.287 0.023 0.000 0.931 226 K CB -0.225 32.295 32.500 0.035 0.000 0.714 226 K HN 0.076 nan 8.250 nan 0.000 0.440 227 L N 0.436 121.655 121.223 -0.006 0.000 2.056 227 L HA -0.073 3.739 4.340 -0.880 0.000 0.207 227 L C 1.557 178.401 176.870 -0.043 0.000 1.078 227 L CA 1.621 56.437 54.840 -0.039 0.000 0.749 227 L CB -0.402 41.591 42.059 -0.110 0.000 0.901 227 L HN 0.065 nan 8.230 nan 0.000 0.433 228 A N -1.767 121.031 122.820 -0.037 0.000 2.610 228 A HA 0.255 4.047 4.320 -0.880 0.000 0.286 228 A C 0.403 177.980 177.584 -0.013 0.000 1.306 228 A CA 0.229 52.245 52.037 -0.034 0.000 0.942 228 A CB -0.524 18.450 19.000 -0.044 0.000 1.112 228 A HN 0.411 nan 8.150 nan 0.000 0.527 229 D N -1.324 119.075 120.400 -0.002 0.000 2.689 229 D HA -0.160 3.952 4.640 -0.880 0.000 0.237 229 D C 1.058 177.368 176.300 0.017 0.000 1.148 229 D CA 2.224 56.230 54.000 0.009 0.000 0.656 229 D CB -1.342 39.462 40.800 0.007 0.000 1.050 229 D HN 1.454 nan 8.370 nan 0.000 0.426 230 G N -0.535 108.278 108.800 0.022 0.000 2.141 230 G HA2 -0.302 3.130 3.960 -0.880 0.000 0.231 230 G HA3 -0.302 3.130 3.960 -0.880 0.000 0.231 230 G C 0.200 175.121 174.900 0.034 0.000 0.984 230 G CA 0.363 45.484 45.100 0.035 0.000 0.660 230 G HN 0.570 nan 8.290 nan 0.000 0.525 231 K N -0.528 119.885 120.400 0.021 0.000 2.318 231 K HA 0.818 4.610 4.320 -0.880 0.000 0.249 231 K C -0.844 175.766 176.600 0.016 0.000 0.942 231 K CA -0.911 55.388 56.287 0.019 0.000 0.808 231 K CB 3.373 35.871 32.500 -0.003 0.000 1.189 231 K HN 0.406 nan 8.250 nan 0.000 0.428 232 V N 2.024 121.953 119.914 0.025 0.000 2.971 232 V HA 0.534 4.126 4.120 -0.880 0.000 0.309 232 V C -1.658 174.392 176.094 -0.074 0.000 1.130 232 V CA -0.705 61.596 62.300 0.000 0.000 0.964 232 V CB 2.232 34.092 31.823 0.062 0.000 1.029 232 V HN 0.493 nan 8.190 nan 0.000 0.427 233 V N 6.026 125.877 119.914 -0.105 0.000 2.540 233 V HA 0.561 4.153 4.120 -0.880 0.000 0.302 233 V C -0.532 175.456 176.094 -0.176 0.000 1.035 233 V CA -0.546 61.656 62.300 -0.163 0.000 0.873 233 V CB 1.993 33.745 31.823 -0.119 0.000 0.992 233 V HN 0.678 nan 8.190 nan 0.000 0.428 234 V N 3.454 123.211 119.914 -0.261 0.000 2.357 234 V HA 0.359 3.951 4.120 -0.880 0.000 0.284 234 V C -0.371 175.606 176.094 -0.195 0.000 1.018 234 V CA -0.557 61.610 62.300 -0.222 0.000 0.841 234 V CB 1.698 33.355 31.823 -0.277 0.000 0.991 234 V HN 0.906 nan 8.190 nan 0.000 0.437 235 D N 4.564 124.879 120.400 -0.141 0.000 2.339 235 D HA 0.248 4.360 4.640 -0.880 0.000 0.241 235 D C -0.317 175.909 176.300 -0.124 0.000 1.183 235 D CA -0.047 53.885 54.000 -0.114 0.000 0.859 235 D CB 1.546 42.298 40.800 -0.081 0.000 1.067 235 D HN 0.267 nan 8.370 nan 0.000 0.484 236 V N 5.839 125.673 119.914 -0.133 0.000 2.389 236 V HA 0.138 3.730 4.120 -0.880 0.000 0.264 236 V C 0.606 176.660 176.094 -0.067 0.000 1.049 236 V CA -0.884 61.329 62.300 -0.146 0.000 0.932 236 V CB 0.755 32.469 31.823 -0.181 0.000 1.011 236 V HN 0.460 nan 8.190 nan 0.000 0.475 237 I N 5.007 125.543 120.570 -0.057 0.000 2.662 237 I HA 0.249 3.891 4.170 -0.880 0.000 0.285 237 I C 1.449 177.564 176.117 -0.003 0.000 1.161 237 I CA 1.228 62.513 61.300 -0.026 0.000 1.415 237 I CB -0.366 37.620 38.000 -0.024 0.000 1.385 237 I HN 0.953 nan 8.210 nan 0.000 0.552 238 G N 5.193 113.994 108.800 0.003 0.000 2.213 238 G HA2 -0.188 3.244 3.960 -0.880 0.000 0.236 238 G HA3 -0.188 3.244 3.960 -0.880 0.000 0.236 238 G C 0.362 175.277 174.900 0.026 0.000 0.991 238 G CA -0.009 45.101 45.100 0.015 0.000 0.629 238 G HN 0.569 nan 8.290 nan 0.000 0.517 239 E N -1.011 119.206 120.200 0.028 0.000 2.646 239 E HA 0.605 4.427 4.350 -0.880 0.000 0.181 239 E C 1.223 177.833 176.600 0.017 0.000 0.715 239 E CA -0.475 55.950 56.400 0.042 0.000 1.031 239 E CB 0.480 30.242 29.700 0.103 0.000 1.878 239 E HN 0.282 nan 8.360 nan 0.000 0.370 240 G N -0.015 108.798 108.800 0.020 0.000 3.271 240 G HA2 0.370 3.802 3.960 -0.880 0.000 0.174 240 G HA3 0.370 3.802 3.960 -0.880 0.000 0.174 240 G C -0.627 174.251 174.900 -0.037 0.000 1.385 240 G CA -0.184 44.912 45.100 -0.007 0.000 0.979 240 G HN 0.301 nan 8.290 nan 0.000 0.610 241 E N -0.852 119.317 120.200 -0.052 0.000 2.343 241 E HA 0.505 4.327 4.350 -0.880 0.000 0.270 241 E C -1.622 174.904 176.600 -0.123 0.000 0.895 241 E CA -0.740 55.601 56.400 -0.099 0.000 0.767 241 E CB 2.537 32.179 29.700 -0.095 0.000 1.248 241 E HN -0.005 nan 8.360 nan 0.000 0.440 242 L N 2.140 123.228 121.223 -0.225 0.000 2.322 242 L HA 0.375 4.187 4.340 -0.880 0.000 0.281 242 L C -0.965 175.614 176.870 -0.484 0.000 1.014 242 L CA -0.678 53.952 54.840 -0.350 0.000 0.815 242 L CB 0.949 42.683 42.059 -0.542 0.000 1.247 242 L HN 0.394 nan 8.230 nan 0.000 0.421 243 L N 4.438 125.450 121.223 -0.350 0.000 2.287 243 L HA 0.569 4.380 4.340 -0.880 0.000 0.287 243 L C -0.584 176.181 176.870 -0.174 0.000 1.022 243 L CA 0.102 54.789 54.840 -0.255 0.000 0.814 243 L CB 0.679 42.675 42.059 -0.105 0.000 1.217 243 L HN 0.202 nan 8.230 nan 0.000 0.420 244 F N 0.994 120.935 119.950 -0.015 0.000 2.556 244 F HA 0.854 4.846 4.527 -0.893 0.000 0.327 244 F C 0.562 176.349 175.800 -0.021 0.000 1.059 244 F CA -0.903 57.089 58.000 -0.014 0.000 0.953 244 F CB 2.146 41.143 39.000 -0.005 0.000 1.227 244 F HN 0.502 nan 8.300 nan 0.000 0.478 245 S N 0.000 115.814 115.700 0.189 0.000 2.498 245 S HA 0.000 3.942 4.470 -0.880 0.000 0.327 245 S CA 0.000 58.245 58.200 0.075 0.000 1.107 245 S CB 0.000 63.208 63.200 0.014 0.000 0.593 245 S HN 0.000 nan 8.310 nan 0.000 0.517