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 1yxj_1_B DATA FIRST_RESID 143 DATA SEQUENCE PcPQDWIWHG ENcYLFSSGS FNWEKSQEKc LSLDAKLLKI NSTADLDFIQ DATA SEQUENCE QAISYSSFPF WXGLSRRNPS YPWLWEDGSP LXPHLFRVRG AVSQTYPSGT DATA SEQUENCE cAYIQRGAVY AENcILAAFS IcQKKANL 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 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P C 0.000 177.025 177.300 -0.459 0.000 1.155 143 P CA 0.000 62.720 63.100 -0.634 0.000 0.800 143 P CB 0.000 30.894 31.700 -1.344 0.000 0.726 144 c N 0.809 119.222 118.600 -0.312 0.000 2.802 144 c HA 0.699 5.269 4.570 0.000 0.000 0.307 144 c C -2.330 171.682 174.090 -0.130 0.000 1.222 144 c CA -1.263 54.955 56.329 -0.185 0.000 1.580 144 c CB 1.677 44.206 42.510 0.032 0.000 2.119 144 c HN 0.097 nan 8.230 nan 0.000 0.479 145 P HA 0.171 nan 4.420 nan 0.000 0.272 145 P C -0.750 176.631 177.300 0.136 0.000 1.240 145 P CA -0.232 62.786 63.100 -0.136 0.000 0.791 145 P CB 0.345 31.818 31.700 -0.379 0.000 0.978 146 Q N 1.246 121.138 119.800 0.153 0.000 2.315 146 Q HA -0.088 4.252 4.340 0.000 0.000 0.289 146 Q C -0.144 176.058 176.000 0.336 0.000 1.044 146 Q CA 0.748 56.672 55.803 0.201 0.000 0.920 146 Q CB -0.058 28.761 28.738 0.134 0.000 1.214 146 Q HN 0.445 nan 8.270 nan 0.000 0.392 147 D N 1.240 121.803 120.400 0.272 0.000 2.748 147 D HA -0.192 4.448 4.640 0.000 0.000 0.189 147 D C -1.179 175.263 176.300 0.237 0.000 0.982 147 D CA 1.121 55.253 54.000 0.220 0.000 1.017 147 D CB -1.246 39.646 40.800 0.153 0.000 1.076 147 D HN 0.473 nan 8.370 nan 0.000 0.446 148 W N 0.998 122.390 121.300 0.154 0.000 2.375 148 W HA 0.568 5.228 4.660 0.000 0.000 0.336 148 W C 0.720 177.404 176.519 0.275 0.000 1.160 148 W CA -0.545 56.924 57.345 0.206 0.000 1.266 148 W CB 0.547 30.095 29.460 0.147 0.000 1.195 148 W HN -0.196 nan 8.180 nan 0.000 0.599 149 I N 2.649 123.583 120.570 0.607 0.000 2.321 149 I HA 0.050 4.221 4.170 0.000 0.000 0.291 149 I C -0.514 176.019 176.117 0.693 0.000 0.998 149 I CA -1.262 60.397 61.300 0.598 0.000 1.227 149 I CB 0.294 38.681 38.000 0.644 0.000 1.368 149 I HN 0.445 nan 8.210 nan 0.000 0.466 150 W N 8.340 129.844 121.300 0.341 0.000 2.345 150 W HA 0.285 4.946 4.660 0.000 0.000 0.308 150 W C -0.707 175.942 176.519 0.216 0.000 1.273 150 W CA -0.236 57.258 57.345 0.248 0.000 1.243 150 W CB 0.026 29.575 29.460 0.147 0.000 1.260 150 W HN 0.546 nan 8.180 nan 0.000 0.509 151 H N 5.191 124.338 119.070 0.129 0.000 3.096 151 H HA 0.475 5.031 4.556 0.000 0.000 0.335 151 H C 0.687 175.930 175.328 -0.141 0.000 0.990 151 H CA 0.238 56.089 56.048 -0.328 0.000 1.393 151 H CB 0.858 30.015 29.762 -1.009 0.000 1.742 151 H HN 0.848 nan 8.280 nan 0.000 0.501 152 G N 4.207 112.585 108.800 -0.703 0.000 2.583 152 G HA2 -0.358 3.602 3.960 0.000 0.000 0.292 152 G HA3 -0.358 3.602 3.960 0.000 0.000 0.292 152 G C 0.784 175.676 174.900 -0.013 0.000 1.203 152 G CA 0.614 45.474 45.100 -0.400 0.000 0.987 152 G HN 0.807 nan 8.290 nan 0.000 0.554 153 E N 0.806 121.024 120.200 0.030 0.000 2.444 153 E HA 0.264 4.614 4.350 0.000 0.000 0.191 153 E C 0.638 177.297 176.600 0.099 0.000 1.041 153 E CA 0.243 56.702 56.400 0.098 0.000 0.883 153 E CB -0.061 29.662 29.700 0.038 0.000 1.024 153 E HN 0.567 nan 8.360 nan 0.000 0.470 154 N N -0.284 118.504 118.700 0.145 0.000 2.453 154 N HA 0.462 5.203 4.740 0.000 0.000 0.290 154 N C -1.495 174.120 175.510 0.174 0.000 1.250 154 N CA -0.836 52.250 53.050 0.061 0.000 0.815 154 N CB 1.916 40.348 38.487 -0.092 0.000 1.381 154 N HN -0.003 nan 8.380 nan 0.000 0.510 155 c N 1.323 119.924 118.600 0.002 0.000 2.498 155 c HA 0.522 5.092 4.570 0.000 0.000 0.316 155 c C -1.261 172.969 174.090 0.232 0.000 1.209 155 c CA -0.781 55.704 56.329 0.261 0.000 1.518 155 c CB -0.599 41.988 42.510 0.129 0.000 2.147 155 c HN 0.607 nan 8.230 nan 0.000 0.483 156 Y N 2.065 122.712 120.300 0.578 0.000 2.446 156 Y HA 0.724 5.274 4.550 0.001 0.000 0.345 156 Y C -0.218 175.695 175.900 0.021 0.000 0.984 156 Y CA -0.971 57.319 58.100 0.317 0.000 1.058 156 Y CB 1.347 39.988 38.460 0.302 0.000 1.220 156 Y HN 0.513 nan 8.280 nan 0.000 0.455 157 L N 3.668 124.650 121.223 -0.403 0.000 2.349 157 L HA 0.620 4.960 4.340 0.000 0.000 0.278 157 L C -1.902 174.667 176.870 -0.502 0.000 0.996 157 L CA -0.686 53.721 54.840 -0.722 0.000 0.825 157 L CB 0.478 41.575 42.059 -1.604 0.000 1.243 157 L HN 0.405 nan 8.230 nan 0.000 0.412 158 F N 3.784 123.636 119.950 -0.163 0.000 2.335 158 F HA 0.397 4.924 4.527 0.001 0.000 0.365 158 F C 1.025 176.823 175.800 -0.003 0.000 1.122 158 F CA -0.406 57.574 58.000 -0.032 0.000 1.151 158 F CB 0.867 39.809 39.000 -0.098 0.000 1.282 158 F HN 0.613 nan 8.300 nan 0.000 0.513 159 S N 1.010 116.794 115.700 0.141 0.000 2.554 159 S HA -0.043 4.428 4.470 0.000 0.000 0.290 159 S C 1.260 175.948 174.600 0.147 0.000 1.309 159 S CA -0.014 58.264 58.200 0.129 0.000 1.047 159 S CB 0.863 64.170 63.200 0.178 0.000 0.828 159 S HN 0.722 nan 8.310 nan 0.000 0.509 160 S N 2.170 117.938 115.700 0.114 0.000 2.478 160 S HA 0.301 4.771 4.470 0.000 0.000 0.222 160 S C 0.905 175.598 174.600 0.154 0.000 1.008 160 S CA -0.025 58.231 58.200 0.093 0.000 0.928 160 S CB -0.556 62.685 63.200 0.068 0.000 0.781 160 S HN 1.202 nan 8.310 nan 0.000 0.518 161 G N 1.267 110.106 108.800 0.066 0.000 2.417 161 G HA2 0.533 4.493 3.960 0.000 0.000 0.334 161 G HA3 0.533 4.493 3.960 0.000 0.000 0.334 161 G C -0.802 173.571 174.900 -0.877 0.000 1.150 161 G CA -0.641 44.224 45.100 -0.391 0.000 0.923 161 G HN 0.427 nan 8.290 nan 0.000 0.485 162 S N 0.247 115.079 115.700 -1.446 0.000 2.474 162 S HA 0.802 5.272 4.470 0.000 0.000 0.321 162 S C -0.819 173.088 174.600 -1.155 0.000 1.080 162 S CA -0.702 56.676 58.200 -1.371 0.000 1.106 162 S CB 0.496 62.730 63.200 -1.611 0.000 0.984 162 S HN 0.413 nan 8.310 nan 0.000 0.464 163 F N 0.950 120.823 119.950 -0.128 0.000 2.706 163 F HA 0.519 5.046 4.527 0.001 0.000 0.328 163 F C 0.384 176.305 175.800 0.201 0.000 1.123 163 F CA -1.437 56.563 58.000 -0.001 0.000 0.978 163 F CB 1.002 40.002 39.000 -0.000 0.000 1.404 163 F HN 0.594 nan 8.300 nan 0.000 0.497 164 N N -0.674 118.259 118.700 0.388 0.000 2.354 164 N HA -0.064 4.676 4.740 0.000 0.000 0.246 164 N C 0.296 175.924 175.510 0.196 0.000 1.285 164 N CA -0.480 52.788 53.050 0.364 0.000 0.925 164 N CB 0.312 38.920 38.487 0.202 0.000 1.174 164 N HN 0.854 nan 8.380 nan 0.000 0.478 165 W N -0.008 121.041 121.300 -0.419 0.000 2.335 165 W HA -0.166 4.493 4.660 -0.000 0.000 0.311 165 W C 2.125 178.431 176.519 -0.355 0.000 1.213 165 W CA 1.927 58.745 57.345 -0.879 0.000 1.274 165 W CB -0.133 28.633 29.460 -1.158 0.000 1.148 165 W HN 0.795 nan 8.180 nan 0.000 0.498 166 E N 0.604 120.862 120.200 0.098 0.000 2.077 166 E HA -0.263 4.087 4.350 0.000 0.000 0.193 166 E C 2.068 178.606 176.600 -0.102 0.000 0.989 166 E CA 2.003 58.427 56.400 0.039 0.000 0.800 166 E CB -0.414 29.342 29.700 0.095 0.000 0.746 166 E HN 0.238 nan 8.360 nan 0.000 0.452 167 K N -0.615 119.744 120.400 -0.069 0.000 2.097 167 K HA -0.041 4.279 4.320 0.000 0.000 0.205 167 K C 2.110 178.640 176.600 -0.116 0.000 1.050 167 K CA 1.343 57.561 56.287 -0.115 0.000 0.938 167 K CB -0.071 32.347 32.500 -0.136 0.000 0.718 167 K HN 0.026 nan 8.250 nan 0.000 0.442 168 S N 0.921 116.578 115.700 -0.072 0.000 2.383 168 S HA -0.189 4.281 4.470 0.000 0.000 0.227 168 S C 1.846 176.313 174.600 -0.222 0.000 1.026 168 S CA 1.233 59.408 58.200 -0.042 0.000 0.981 168 S CB -0.170 63.035 63.200 0.008 0.000 0.818 168 S HN 0.443 nan 8.310 nan 0.000 0.472 169 Q N 1.132 120.660 119.800 -0.453 0.000 2.050 169 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 169 Q C 2.106 177.970 176.000 -0.227 0.000 0.980 169 Q CA 1.797 57.311 55.803 -0.482 0.000 0.840 169 Q CB -0.211 28.113 28.738 -0.689 0.000 0.898 169 Q HN 0.425 nan 8.270 nan 0.000 0.424 170 E N 0.580 120.674 120.200 -0.176 0.000 2.118 170 E HA -0.201 4.150 4.350 0.000 0.000 0.195 170 E C 1.741 178.293 176.600 -0.079 0.000 0.992 170 E CA 1.506 57.841 56.400 -0.109 0.000 0.804 170 E CB 0.007 29.643 29.700 -0.106 0.000 0.741 170 E HN 0.183 nan 8.360 nan 0.000 0.458 171 K N -0.024 120.329 120.400 -0.078 0.000 2.097 171 K HA -0.059 4.261 4.320 0.000 0.000 0.205 171 K C 2.360 178.968 176.600 0.014 0.000 1.050 171 K CA 1.163 57.435 56.287 -0.025 0.000 0.938 171 K CB -0.934 31.576 32.500 0.016 0.000 0.718 171 K HN 0.282 nan 8.250 nan 0.000 0.442 172 c N 0.974 119.571 118.600 -0.005 0.000 2.446 172 c HA -0.010 4.561 4.570 0.000 0.000 0.277 172 c C 2.807 176.925 174.090 0.046 0.000 1.275 172 c CA 0.318 56.669 56.329 0.036 0.000 1.727 172 c CB -0.976 41.535 42.510 0.001 0.000 2.010 172 c HN 0.374 nan 8.230 nan 0.000 0.486 173 L N 1.799 123.021 121.223 -0.002 0.000 2.079 173 L HA -0.149 4.191 4.340 0.000 0.000 0.210 173 L C 2.704 179.581 176.870 0.013 0.000 1.081 173 L CA 1.972 56.812 54.840 0.000 0.000 0.752 173 L CB -0.753 41.293 42.059 -0.023 0.000 0.896 173 L HN 0.499 nan 8.230 nan 0.000 0.433 174 S N -0.237 115.471 115.700 0.014 0.000 2.474 174 S HA -0.079 4.392 4.470 0.000 0.000 0.235 174 S C 1.543 176.171 174.600 0.047 0.000 0.997 174 S CA 0.682 58.894 58.200 0.020 0.000 0.949 174 S CB -0.376 62.830 63.200 0.010 0.000 0.766 174 S HN 0.446 nan 8.310 nan 0.000 0.517 175 L N 1.400 122.675 121.223 0.087 0.000 2.741 175 L HA 0.308 4.648 4.340 0.000 0.000 0.237 175 L C 0.297 177.209 176.870 0.071 0.000 1.178 175 L CA 0.007 54.926 54.840 0.132 0.000 0.973 175 L CB -0.495 41.751 42.059 0.312 0.000 1.255 175 L HN 0.174 nan 8.230 nan 0.000 0.498 176 D N 1.013 121.433 120.400 0.033 0.000 2.708 176 D HA -0.189 4.451 4.640 0.000 0.000 0.236 176 D C -0.029 176.273 176.300 0.003 0.000 1.146 176 D CA 0.911 54.910 54.000 -0.002 0.000 0.662 176 D CB -0.327 40.450 40.800 -0.039 0.000 1.059 176 D HN 0.487 nan 8.370 nan 0.000 0.428 177 A N -0.123 122.732 122.820 0.059 0.000 2.475 177 A HA 0.873 5.194 4.320 0.000 0.000 0.281 177 A C -0.265 177.355 177.584 0.060 0.000 1.263 177 A CA -0.182 51.909 52.037 0.091 0.000 0.776 177 A CB 1.472 20.641 19.000 0.280 0.000 1.347 177 A HN 0.296 nan 8.150 nan 0.000 0.443 178 K N -0.379 120.056 120.400 0.058 0.000 2.466 178 K HA 0.745 5.066 4.320 0.000 0.000 0.260 178 K C -1.416 175.206 176.600 0.037 0.000 1.011 178 K CA -0.768 55.538 56.287 0.033 0.000 0.871 178 K CB 1.173 33.697 32.500 0.040 0.000 1.404 178 K HN 0.500 nan 8.250 nan 0.000 0.450 179 L N 1.637 122.876 121.223 0.026 0.000 2.452 179 L HA 0.145 4.485 4.340 0.000 0.000 0.267 179 L C 0.339 177.295 176.870 0.142 0.000 1.188 179 L CA -0.927 53.951 54.840 0.063 0.000 0.821 179 L CB 0.380 42.453 42.059 0.023 0.000 1.102 179 L HN 0.585 nan 8.230 nan 0.000 0.470 180 L N 3.611 124.936 121.223 0.170 0.000 2.653 180 L HA -0.086 4.254 4.340 0.000 0.000 0.288 180 L C 0.036 176.981 176.870 0.125 0.000 1.243 180 L CA 1.038 55.986 54.840 0.180 0.000 0.906 180 L CB -0.145 42.038 42.059 0.207 0.000 1.154 180 L HN 0.518 nan 8.230 nan 0.000 0.498 181 K N 6.541 126.868 120.400 -0.122 0.000 2.535 181 K HA 0.426 4.746 4.320 0.000 0.000 0.253 181 K C -1.110 175.119 176.600 -0.619 0.000 0.953 181 K CA -0.549 55.276 56.287 -0.770 0.000 0.863 181 K CB 0.649 32.783 32.500 -0.610 0.000 1.111 181 K HN 0.690 nan 8.250 nan 0.000 0.431 182 I N 4.617 124.763 120.570 -0.706 0.000 2.308 182 I HA 0.082 4.252 4.170 0.000 0.000 0.293 182 I C 0.508 176.576 176.117 -0.082 0.000 1.078 182 I CA -0.228 61.023 61.300 -0.081 0.000 1.292 182 I CB 0.848 39.060 38.000 0.353 0.000 1.423 182 I HN 0.721 nan 8.210 nan 0.000 0.493 183 N N 3.025 121.692 118.700 -0.054 0.000 2.373 183 N HA 0.014 4.754 4.740 0.000 0.000 0.181 183 N C -0.089 175.459 175.510 0.063 0.000 1.082 183 N CA -0.000 53.043 53.050 -0.012 0.000 0.885 183 N CB 0.447 38.917 38.487 -0.029 0.000 0.977 183 N HN 0.709 nan 8.380 nan 0.000 0.462 184 S N -2.879 112.877 115.700 0.094 0.000 2.643 184 S HA 0.248 4.718 4.470 0.000 0.000 0.270 184 S C 0.497 175.169 174.600 0.121 0.000 1.166 184 S CA -0.793 57.466 58.200 0.097 0.000 0.815 184 S CB 1.189 64.435 63.200 0.078 0.000 1.139 184 S HN -0.148 nan 8.310 nan 0.000 0.472 185 T N 1.375 115.990 114.554 0.103 0.000 2.867 185 T HA 0.024 4.374 4.350 0.000 0.000 0.268 185 T C 2.108 176.866 174.700 0.097 0.000 1.057 185 T CA 1.724 63.886 62.100 0.102 0.000 1.136 185 T CB -0.861 68.053 68.868 0.077 0.000 0.874 185 T HN 0.862 nan 8.240 nan 0.000 0.466 186 A N 1.901 124.777 122.820 0.094 0.000 1.902 186 A HA -0.150 4.170 4.320 0.000 0.000 0.217 186 A C 2.105 179.775 177.584 0.143 0.000 1.181 186 A CA 1.732 53.834 52.037 0.108 0.000 0.623 186 A CB -0.603 18.459 19.000 0.103 0.000 0.818 186 A HN 0.325 nan 8.150 nan 0.000 0.443 187 D N -0.531 119.958 120.400 0.148 0.000 2.117 187 D HA -0.118 4.522 4.640 0.000 0.000 0.197 187 D C 1.834 178.211 176.300 0.129 0.000 0.987 187 D CA 1.203 55.298 54.000 0.159 0.000 0.829 187 D CB -0.403 40.488 40.800 0.152 0.000 0.961 187 D HN 0.334 nan 8.370 nan 0.000 0.460 188 L N 1.093 122.392 121.223 0.126 0.000 2.046 188 L HA -0.145 4.195 4.340 0.000 0.000 0.208 188 L C 1.368 178.250 176.870 0.019 0.000 1.077 188 L CA 1.827 56.722 54.840 0.091 0.000 0.747 188 L CB -0.515 41.637 42.059 0.154 0.000 0.896 188 L HN -0.140 nan 8.230 nan 0.000 0.432 189 D N -0.819 119.604 120.400 0.038 0.000 2.123 189 D HA -0.267 4.373 4.640 0.000 0.000 0.196 189 D C 2.049 178.325 176.300 -0.040 0.000 0.992 189 D CA 1.815 55.815 54.000 0.001 0.000 0.833 189 D CB -0.409 40.409 40.800 0.030 0.000 0.954 189 D HN 0.478 nan 8.370 nan 0.000 0.455 190 F N 1.432 121.266 119.950 -0.194 0.000 2.069 190 F HA -0.222 4.305 4.527 0.000 0.000 0.298 190 F C 2.100 177.726 175.800 -0.290 0.000 1.113 190 F CA 1.209 58.997 58.000 -0.353 0.000 1.214 190 F CB -0.019 38.516 39.000 -0.776 0.000 0.978 190 F HN -0.173 nan 8.300 nan 0.000 0.474 191 I N 0.912 121.152 120.570 -0.551 0.000 2.179 191 I HA -0.298 3.872 4.170 0.000 0.000 0.242 191 I C 2.365 178.248 176.117 -0.390 0.000 1.088 191 I CA 1.529 62.506 61.300 -0.539 0.000 1.357 191 I CB -1.648 36.212 38.000 -0.233 0.000 1.051 191 I HN 0.397 nan 8.210 nan 0.000 0.409 192 Q N 0.212 119.856 119.800 -0.260 0.000 2.096 192 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 192 Q C 2.268 178.108 176.000 -0.266 0.000 0.982 192 Q CA 1.578 57.254 55.803 -0.212 0.000 0.850 192 Q CB -0.166 28.488 28.738 -0.140 0.000 0.901 192 Q HN 0.598 nan 8.270 nan 0.000 0.422 193 Q N -0.060 119.571 119.800 -0.283 0.000 2.079 193 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 193 Q C 2.153 177.944 176.000 -0.348 0.000 0.974 193 Q CA 1.156 56.794 55.803 -0.274 0.000 0.840 193 Q CB -0.207 28.416 28.738 -0.192 0.000 0.898 193 Q HN 0.383 nan 8.270 nan 0.000 0.430 194 A N 1.536 124.045 122.820 -0.518 0.000 1.940 194 A HA -0.150 4.170 4.320 0.000 0.000 0.219 194 A C 1.761 178.986 177.584 -0.598 0.000 1.176 194 A CA 1.400 53.053 52.037 -0.641 0.000 0.631 194 A CB -0.547 17.887 19.000 -0.942 0.000 0.814 194 A HN 0.545 nan 8.150 nan 0.000 0.446 195 I N -3.014 117.264 120.570 -0.487 0.000 3.326 195 I HA 0.240 4.410 4.170 0.000 0.000 0.336 195 I C 1.092 177.073 176.117 -0.227 0.000 1.543 195 I CA 0.500 61.584 61.300 -0.359 0.000 1.013 195 I CB 0.151 37.900 38.000 -0.419 0.000 1.468 195 I HN 0.147 nan 8.210 nan 0.000 0.515 196 S N 0.374 115.901 115.700 -0.287 0.000 2.465 196 S HA -0.141 4.329 4.470 0.000 0.000 0.241 196 S C 1.289 175.630 174.600 -0.432 0.000 1.000 196 S CA 1.124 59.095 58.200 -0.381 0.000 0.964 196 S CB -0.668 62.219 63.200 -0.522 0.000 0.763 196 S HN 0.740 nan 8.310 nan 0.000 0.512 197 Y N 0.940 121.182 120.300 -0.097 0.000 2.462 197 Y HA 0.434 4.984 4.550 0.000 0.000 0.253 197 Y C 1.569 177.423 175.900 -0.076 0.000 1.095 197 Y CA -0.121 57.931 58.100 -0.080 0.000 1.283 197 Y CB 0.138 38.547 38.460 -0.084 0.000 1.138 197 Y HN 0.246 nan 8.280 nan 0.000 0.522 198 S N -0.108 115.633 115.700 0.068 0.000 2.576 198 S HA 0.094 4.565 4.470 0.000 0.000 0.276 198 S C 1.105 175.725 174.600 0.034 0.000 1.339 198 S CA -0.119 58.111 58.200 0.050 0.000 1.039 198 S CB 0.766 64.070 63.200 0.174 0.000 0.902 198 S HN 0.237 nan 8.310 nan 0.000 0.516 199 S N 3.161 118.808 115.700 -0.089 0.000 2.554 199 S HA 0.314 4.785 4.470 0.000 0.000 0.226 199 S C -0.144 174.434 174.600 -0.036 0.000 0.980 199 S CA -0.455 57.697 58.200 -0.081 0.000 0.939 199 S CB -0.106 62.998 63.200 -0.160 0.000 0.832 199 S HN 0.682 nan 8.310 nan 0.000 0.486 200 F N 3.569 123.561 119.950 0.070 0.000 2.410 200 F HA 0.306 4.833 4.527 0.001 0.000 0.334 200 F C -2.026 173.748 175.800 -0.044 0.000 1.134 200 F CA -2.204 55.775 58.000 -0.036 0.000 1.227 200 F CB 0.712 39.593 39.000 -0.198 0.000 1.194 200 F HN -0.013 nan 8.300 nan 0.000 0.571 201 P HA 0.282 nan 4.420 nan 0.000 0.294 201 P C -1.358 175.787 177.300 -0.259 0.000 1.294 201 P CA -0.286 62.797 63.100 -0.029 0.000 0.827 201 P CB 1.051 32.503 31.700 -0.413 0.000 0.992 202 F N 1.626 121.664 119.950 0.147 0.000 2.507 202 F HA 0.353 4.880 4.527 0.000 0.000 0.328 202 F C 0.525 176.477 175.800 0.254 0.000 1.136 202 F CA -0.455 57.640 58.000 0.159 0.000 0.930 202 F CB 0.909 40.031 39.000 0.203 0.000 1.166 202 F HN 0.331 nan 8.300 nan 0.000 0.436 206 L N 3.015 124.561 121.223 0.539 0.000 2.289 206 L HA 0.851 5.191 4.340 0.000 0.000 0.285 206 L C 0.260 177.210 176.870 0.133 0.000 1.049 206 L CA 0.065 54.940 54.840 0.058 0.000 0.804 206 L CB 1.631 43.462 42.059 -0.379 0.000 1.195 206 L HN 0.392 nan 8.230 nan 0.000 0.428 207 S N 4.378 120.145 115.700 0.111 0.000 2.636 207 S HA 0.914 5.384 4.470 0.000 0.000 0.268 207 S C -1.189 173.350 174.600 -0.101 0.000 1.159 207 S CA -1.019 57.170 58.200 -0.018 0.000 0.815 207 S CB 1.854 64.651 63.200 -0.671 0.000 1.130 207 S HN 0.871 nan 8.310 nan 0.000 0.471 208 R N -0.324 119.987 120.500 -0.315 0.000 2.664 208 R HA 0.526 4.866 4.340 0.000 0.000 0.260 208 R C 0.019 176.099 176.300 -0.366 0.000 1.062 208 R CA -1.045 54.811 56.100 -0.407 0.000 0.902 208 R CB 0.709 30.634 30.300 -0.623 0.000 1.258 208 R HN 0.605 nan 8.270 nan 0.000 0.465 209 R N 0.658 120.927 120.500 -0.385 0.000 2.091 209 R HA -0.113 4.227 4.340 0.000 0.000 0.238 209 R C -0.005 176.205 176.300 -0.149 0.000 1.136 209 R CA 2.388 58.304 56.100 -0.306 0.000 0.959 209 R CB -0.408 29.592 30.300 -0.500 0.000 0.856 209 R HN 0.828 nan 8.270 nan 0.000 0.437 210 N N -3.357 115.300 118.700 -0.072 0.000 3.116 210 N HA 0.118 4.858 4.740 0.000 0.000 0.244 210 N C -2.766 172.687 175.510 -0.094 0.000 1.485 210 N CA -1.401 51.618 53.050 -0.051 0.000 0.884 210 N CB 0.952 39.447 38.487 0.014 0.000 1.415 210 N HN -0.408 nan 8.380 nan 0.000 0.524 211 P HA -0.146 nan 4.420 nan 0.000 0.220 211 P C 0.833 178.040 177.300 -0.155 0.000 1.144 211 P CA 1.766 64.773 63.100 -0.155 0.000 0.800 211 P CB 0.039 31.678 31.700 -0.102 0.000 0.772 212 S N -3.156 112.451 115.700 -0.155 0.000 2.522 212 S HA -0.069 4.401 4.470 0.000 0.000 0.227 212 S C 0.500 174.861 174.600 -0.399 0.000 0.986 212 S CA 0.246 58.277 58.200 -0.280 0.000 0.929 212 S CB -0.949 62.034 63.200 -0.362 0.000 0.769 212 S HN 0.068 nan 8.310 nan 0.000 0.529 213 Y N 2.425 122.607 120.300 -0.198 0.000 2.496 213 Y HA 0.619 5.169 4.550 0.000 0.000 0.331 213 Y C -2.224 173.512 175.900 -0.274 0.000 1.140 213 Y CA -2.594 55.385 58.100 -0.202 0.000 1.166 213 Y CB 0.974 39.312 38.460 -0.204 0.000 1.249 213 Y HN 0.053 nan 8.280 nan 0.000 0.479 214 P HA 0.045 nan 4.420 nan 0.000 0.278 214 P C -1.315 175.896 177.300 -0.149 0.000 1.258 214 P CA -0.584 62.457 63.100 -0.098 0.000 0.811 214 P CB 0.955 32.648 31.700 -0.012 0.000 1.063 215 W N 1.446 122.700 121.300 -0.078 0.000 2.356 215 W HA 0.355 5.016 4.660 0.001 0.000 0.311 215 W C 0.087 176.479 176.519 -0.212 0.000 1.328 215 W CA -0.064 57.190 57.345 -0.152 0.000 1.251 215 W CB 0.225 29.574 29.460 -0.185 0.000 1.280 215 W HN 0.086 nan 8.180 nan 0.000 0.524 216 L N 2.854 124.088 121.223 0.018 0.000 2.388 216 L HA 0.520 4.860 4.340 0.000 0.000 0.264 216 L C -0.273 176.566 176.870 -0.051 0.000 0.998 216 L CA -1.200 53.614 54.840 -0.043 0.000 0.817 216 L CB 1.376 43.457 42.059 0.038 0.000 1.338 216 L HN 0.427 nan 8.230 nan 0.000 0.414 217 W N 0.758 122.173 121.300 0.191 0.000 1.992 217 W HA 0.169 4.829 4.660 -0.000 0.000 0.360 217 W C 1.491 178.130 176.519 0.199 0.000 1.369 217 W CA -0.222 57.250 57.345 0.212 0.000 1.403 217 W CB 0.415 29.983 29.460 0.179 0.000 1.215 217 W HN 0.573 nan 8.180 nan 0.000 0.643 218 E N 0.408 120.918 120.200 0.517 0.000 2.118 218 E HA -0.271 4.079 4.350 0.000 0.000 0.195 218 E C 1.464 178.216 176.600 0.253 0.000 0.992 218 E CA 1.643 58.260 56.400 0.362 0.000 0.804 218 E CB -0.184 29.703 29.700 0.311 0.000 0.741 218 E HN 0.477 nan 8.360 nan 0.000 0.458 219 D N -0.977 119.574 120.400 0.252 0.000 2.363 219 D HA -0.016 4.624 4.640 0.000 0.000 0.226 219 D C 1.271 177.671 176.300 0.167 0.000 1.020 219 D CA 0.859 54.965 54.000 0.176 0.000 0.892 219 D CB 0.120 41.007 40.800 0.145 0.000 0.900 219 D HN 0.250 nan 8.370 nan 0.000 0.531 220 G N -0.009 108.909 108.800 0.196 0.000 2.195 220 G HA2 -0.290 3.671 3.960 0.000 0.000 0.246 220 G HA3 -0.290 3.671 3.960 0.000 0.000 0.246 220 G C 0.415 175.415 174.900 0.167 0.000 0.984 220 G CA 0.395 45.586 45.100 0.151 0.000 0.633 220 G HN 0.866 nan 8.290 nan 0.000 0.525 221 S N 1.493 117.335 115.700 0.237 0.000 2.585 221 S HA 0.680 5.151 4.470 0.000 0.000 0.273 221 S C -1.511 173.266 174.600 0.296 0.000 1.339 221 S CA -0.521 57.831 58.200 0.253 0.000 1.028 221 S CB 2.320 65.682 63.200 0.270 0.000 0.906 221 S HN 0.428 nan 8.310 nan 0.000 0.528 222 P HA 0.285 nan 4.420 nan 0.000 0.276 222 P C -0.234 177.183 177.300 0.196 0.000 1.261 222 P CA -0.721 62.462 63.100 0.140 0.000 0.800 222 P CB 0.534 32.290 31.700 0.094 0.000 1.066 226 H N -0.369 118.663 119.070 -0.063 0.000 2.791 226 H HA -0.149 4.407 4.556 0.000 0.000 0.302 226 H C 0.397 175.701 175.328 -0.039 0.000 1.198 226 H CA 0.813 56.836 56.048 -0.041 0.000 1.145 226 H CB -1.256 28.497 29.762 -0.015 0.000 1.385 226 H HN 0.230 nan 8.280 nan 0.000 0.409 227 L N -0.548 120.644 121.223 -0.053 0.000 2.356 227 L HA 0.261 4.601 4.340 0.000 0.000 0.193 227 L C 0.591 177.505 176.870 0.073 0.000 1.087 227 L CA 1.587 56.409 54.840 -0.029 0.000 0.817 227 L CB 0.442 42.384 42.059 -0.195 0.000 1.035 227 L HN 0.185 nan 8.230 nan 0.000 0.482 228 F N -2.541 117.414 119.950 0.008 0.000 2.719 228 F HA 0.490 5.018 4.527 0.000 0.000 0.309 228 F C -0.503 175.239 175.800 -0.097 0.000 1.138 228 F CA -1.556 56.417 58.000 -0.044 0.000 0.943 228 F CB 0.819 39.786 39.000 -0.056 0.000 1.304 228 F HN -0.216 nan 8.300 nan 0.000 0.445 229 R N 1.520 122.120 120.500 0.167 0.000 2.368 229 R HA 0.747 5.087 4.340 0.000 0.000 0.302 229 R C -1.604 174.710 176.300 0.024 0.000 1.002 229 R CA -0.755 55.367 56.100 0.036 0.000 0.929 229 R CB 1.692 31.984 30.300 -0.014 0.000 1.073 229 R HN 0.733 nan 8.270 nan 0.000 0.464 230 V N 6.116 125.988 119.914 -0.071 0.000 2.389 230 V HA 0.253 4.373 4.120 0.000 0.000 0.264 230 V C 0.544 176.542 176.094 -0.159 0.000 1.049 230 V CA -0.202 61.966 62.300 -0.221 0.000 0.932 230 V CB 0.708 32.210 31.823 -0.536 0.000 1.011 230 V HN 0.816 nan 8.190 nan 0.000 0.475 231 R N 2.871 123.219 120.500 -0.253 0.000 2.524 231 R HA 0.809 5.149 4.340 0.000 0.000 0.236 231 R C 1.035 177.356 176.300 0.035 0.000 1.240 231 R CA 0.078 56.087 56.100 -0.151 0.000 1.111 231 R CB 0.323 30.412 30.300 -0.351 0.000 1.436 231 R HN 0.918 nan 8.270 nan 0.000 0.573 232 G N -0.058 108.855 108.800 0.188 0.000 2.498 232 G HA2 -0.251 3.709 3.960 0.000 0.000 0.245 232 G HA3 -0.251 3.709 3.960 0.000 0.000 0.245 232 G C -0.519 174.516 174.900 0.225 0.000 1.204 232 G CA -0.173 45.089 45.100 0.270 0.000 0.933 232 G HN 0.791 nan 8.290 nan 0.000 0.574 233 A N 0.542 123.526 122.820 0.272 0.000 3.037 233 A HA 0.591 4.912 4.320 0.000 0.000 0.272 233 A C 1.608 179.385 177.584 0.322 0.000 1.723 233 A CA 1.089 53.303 52.037 0.294 0.000 1.413 233 A CB -0.557 18.678 19.000 0.392 0.000 1.112 233 A HN 2.243 nan 8.150 nan 0.000 0.606 234 V N -0.472 119.599 119.914 0.261 0.000 3.590 234 V HA -0.012 4.108 4.120 0.000 0.000 0.265 234 V C 1.724 177.906 176.094 0.146 0.000 1.239 234 V CA 1.619 64.093 62.300 0.291 0.000 1.117 234 V CB -0.320 31.695 31.823 0.320 0.000 0.818 234 V HN 0.779 nan 8.190 nan 0.000 0.451 235 S N 0.433 116.187 115.700 0.090 0.000 2.470 235 S HA 0.073 4.543 4.470 0.000 0.000 0.222 235 S C 1.205 175.774 174.600 -0.051 0.000 1.024 235 S CA -0.072 58.139 58.200 0.018 0.000 0.931 235 S CB -0.416 62.797 63.200 0.021 0.000 0.791 235 S HN 0.798 nan 8.310 nan 0.000 0.513 236 Q N 1.214 120.958 119.800 -0.095 0.000 2.317 236 Q HA 0.442 4.782 4.340 0.000 0.000 0.229 236 Q C -0.945 174.799 176.000 -0.426 0.000 0.984 236 Q CA -0.046 55.593 55.803 -0.273 0.000 0.911 236 Q CB -0.118 28.401 28.738 -0.365 0.000 1.217 236 Q HN 0.081 nan 8.270 nan 0.000 0.501 237 T N 1.689 115.960 114.554 -0.472 0.000 2.792 237 T HA 0.530 4.880 4.350 0.000 0.000 0.280 237 T C -1.027 173.398 174.700 -0.459 0.000 0.990 237 T CA -0.328 61.553 62.100 -0.366 0.000 0.960 237 T CB 0.232 69.000 68.868 -0.167 0.000 0.939 237 T HN 0.370 nan 8.240 nan 0.000 0.439 238 Y N 2.245 122.546 120.300 0.002 0.000 2.446 238 Y HA 0.338 4.888 4.550 0.000 0.000 0.338 238 Y C -1.524 174.371 175.900 -0.008 0.000 1.055 238 Y CA -2.551 55.554 58.100 0.008 0.000 1.101 238 Y CB 1.114 39.588 38.460 0.024 0.000 1.221 238 Y HN 0.460 nan 8.280 nan 0.000 0.460 239 P HA -0.167 nan 4.420 nan 0.000 0.216 239 P C 0.639 177.971 177.300 0.053 0.000 1.153 239 P CA 1.692 64.840 63.100 0.079 0.000 0.858 239 P CB 0.260 32.003 31.700 0.073 0.000 0.789 240 S N -1.425 114.314 115.700 0.065 0.000 2.582 240 S HA 0.467 4.938 4.470 0.000 0.000 0.234 240 S C 0.760 175.349 174.600 -0.019 0.000 0.961 240 S CA 0.279 58.489 58.200 0.017 0.000 0.953 240 S CB -0.264 62.946 63.200 0.017 0.000 0.800 240 S HN 0.454 nan 8.310 nan 0.000 0.471 241 G N 1.084 109.896 108.800 0.019 0.000 2.757 241 G HA2 -0.153 3.808 3.960 0.000 0.000 0.638 241 G HA3 -0.153 3.808 3.960 0.000 0.000 0.638 241 G C -0.612 174.318 174.900 0.049 0.000 1.344 241 G CA -0.735 44.348 45.100 -0.029 0.000 0.855 241 G HN 0.269 nan 8.290 nan 0.000 0.537 242 T N -0.133 114.423 114.554 0.003 0.000 2.829 242 T HA 0.636 4.986 4.350 0.000 0.000 0.280 242 T C -0.176 174.569 174.700 0.074 0.000 0.999 242 T CA -0.040 62.149 62.100 0.149 0.000 0.983 242 T CB 1.558 70.575 68.868 0.248 0.000 0.968 242 T HN 0.961 nan 8.240 nan 0.000 0.446 243 c N 2.082 120.766 118.600 0.140 0.000 2.707 243 c HA 0.931 5.501 4.570 0.000 0.000 0.313 243 c C 0.424 174.780 174.090 0.443 0.000 1.209 243 c CA -0.876 55.453 56.329 0.001 0.000 1.635 243 c CB 1.192 43.270 42.510 -0.720 0.000 2.206 243 c HN 1.062 nan 8.230 nan 0.000 0.485 244 A N 1.243 124.284 122.820 0.369 0.000 2.325 244 A HA 0.917 5.237 4.320 0.000 0.000 0.333 244 A C -1.099 176.862 177.584 0.629 0.000 1.155 244 A CA -0.327 51.890 52.037 0.299 0.000 0.814 244 A CB 0.594 19.516 19.000 -0.130 0.000 1.206 244 A HN 1.109 nan 8.150 nan 0.000 0.482 245 Y N -0.223 120.265 120.300 0.313 0.000 2.588 245 Y HA 0.759 5.309 4.550 0.000 0.000 0.343 245 Y C -0.944 175.048 175.900 0.154 0.000 1.065 245 Y CA -1.435 56.817 58.100 0.253 0.000 1.038 245 Y CB 1.285 39.727 38.460 -0.030 0.000 1.297 245 Y HN 0.657 nan 8.280 nan 0.000 0.467 246 I N 2.445 123.178 120.570 0.272 0.000 2.412 246 I HA 0.477 4.647 4.170 0.000 0.000 0.296 246 I C -1.220 175.108 176.117 0.352 0.000 0.987 246 I CA -0.626 60.762 61.300 0.146 0.000 1.180 246 I CB 1.556 39.590 38.000 0.056 0.000 1.340 246 I HN 0.892 nan 8.210 nan 0.000 0.455 247 Q N 6.961 126.944 119.800 0.306 0.000 2.263 247 Q HA 0.429 4.769 4.340 0.000 0.000 0.262 247 Q C -0.699 175.441 176.000 0.233 0.000 0.984 247 Q CA -0.670 55.324 55.803 0.319 0.000 0.813 247 Q CB 1.454 30.381 28.738 0.316 0.000 1.299 247 Q HN 0.755 nan 8.270 nan 0.000 0.428 248 R N 2.496 123.088 120.500 0.153 0.000 3.525 248 R HA -0.282 4.058 4.340 0.000 0.000 0.276 248 R C 0.677 177.004 176.300 0.044 0.000 1.116 248 R CA 0.874 57.021 56.100 0.079 0.000 0.745 248 R CB -1.981 28.366 30.300 0.077 0.000 1.185 248 R HN 1.180 nan 8.270 nan 0.000 0.454 249 G N -2.049 106.763 108.800 0.021 0.000 2.205 249 G HA2 -0.321 3.639 3.960 0.000 0.000 0.261 249 G HA3 -0.321 3.639 3.960 0.000 0.000 0.261 249 G C 0.154 175.016 174.900 -0.063 0.000 0.980 249 G CA 0.356 45.434 45.100 -0.037 0.000 0.632 249 G HN 0.906 nan 8.290 nan 0.000 0.533 250 A N -0.459 122.340 122.820 -0.036 0.000 2.320 250 A HA 0.844 5.165 4.320 0.000 0.000 0.334 250 A C -0.016 177.355 177.584 -0.355 0.000 1.147 250 A CA -0.114 51.799 52.037 -0.206 0.000 0.820 250 A CB 1.959 20.815 19.000 -0.241 0.000 1.218 250 A HN 1.102 nan 8.150 nan 0.000 0.482 251 V N 1.852 121.413 119.914 -0.587 0.000 2.427 251 V HA 0.459 4.579 4.120 0.000 0.000 0.286 251 V C -0.980 174.629 176.094 -0.808 0.000 1.034 251 V CA -0.066 61.852 62.300 -0.636 0.000 0.893 251 V CB 0.377 31.704 31.823 -0.826 0.000 0.982 251 V HN 0.763 nan 8.190 nan 0.000 0.452 252 Y N 1.837 121.757 120.300 -0.633 0.000 2.570 252 Y HA 0.786 5.336 4.550 0.000 0.000 0.345 252 Y C 0.292 175.905 175.900 -0.478 0.000 1.014 252 Y CA -0.848 56.896 58.100 -0.592 0.000 1.063 252 Y CB 2.060 40.047 38.460 -0.788 0.000 1.272 252 Y HN 0.687 nan 8.280 nan 0.000 0.477 253 A N 1.613 124.459 122.820 0.043 0.000 2.337 253 A HA 0.827 5.148 4.320 0.000 0.000 0.329 253 A C -0.770 177.066 177.584 0.420 0.000 1.146 253 A CA -0.448 51.738 52.037 0.247 0.000 0.800 253 A CB 1.011 20.226 19.000 0.358 0.000 1.220 253 A HN 0.822 nan 8.150 nan 0.000 0.472 254 E N 0.942 121.438 120.200 0.493 0.000 2.437 254 E HA 0.231 4.581 4.350 0.000 0.000 0.280 254 E C -0.870 175.829 176.600 0.165 0.000 1.044 254 E CA -0.927 55.680 56.400 0.346 0.000 0.826 254 E CB 0.650 30.554 29.700 0.341 0.000 1.358 254 E HN 0.642 nan 8.360 nan 0.000 0.459 255 N N 0.304 118.796 118.700 -0.346 0.000 2.359 255 N HA -0.059 4.681 4.740 0.000 0.000 0.261 255 N C 0.461 175.941 175.510 -0.050 0.000 1.267 255 N CA -0.060 52.606 53.050 -0.640 0.000 0.864 255 N CB 0.370 38.293 38.487 -0.941 0.000 1.063 255 N HN 0.514 nan 8.380 nan 0.000 0.474 256 c N 3.438 122.019 118.600 -0.032 0.000 2.422 256 c HA -0.106 4.464 4.570 0.000 0.000 0.286 256 c C 2.241 176.374 174.090 0.071 0.000 1.412 256 c CA 0.120 56.422 56.329 -0.046 0.000 1.786 256 c CB -1.609 40.789 42.510 -0.187 0.000 1.835 256 c HN 0.837 nan 8.230 nan 0.000 0.533 257 I N -1.744 118.861 120.570 0.059 0.000 3.428 257 I HA 0.130 4.301 4.170 0.000 0.000 0.286 257 I C 0.721 176.914 176.117 0.128 0.000 1.287 257 I CA 0.470 61.820 61.300 0.083 0.000 1.396 257 I CB -0.373 37.649 38.000 0.037 0.000 1.062 257 I HN 0.132 nan 8.210 nan 0.000 0.471 258 L N 2.079 123.404 121.223 0.170 0.000 2.472 258 L HA 0.471 4.811 4.340 0.000 0.000 0.260 258 L C 0.686 177.677 176.870 0.202 0.000 1.209 258 L CA -0.437 54.471 54.840 0.112 0.000 0.817 258 L CB 0.499 42.563 42.059 0.008 0.000 1.106 258 L HN 0.202 nan 8.230 nan 0.000 0.479 259 A N 1.321 124.133 122.820 -0.014 0.000 2.306 259 A HA 0.839 5.159 4.320 0.000 0.000 0.314 259 A C -0.363 176.977 177.584 -0.406 0.000 1.164 259 A CA -0.042 51.939 52.037 -0.094 0.000 0.822 259 A CB 1.082 19.980 19.000 -0.170 0.000 1.130 259 A HN 0.821 nan 8.150 nan 0.000 0.496 260 A N 1.168 123.682 122.820 -0.511 0.000 2.601 260 A HA 0.709 5.029 4.320 0.000 0.000 0.291 260 A C -0.764 176.390 177.584 -0.716 0.000 1.075 260 A CA -0.675 50.843 52.037 -0.865 0.000 0.671 260 A CB 0.259 18.387 19.000 -1.453 0.000 1.277 260 A HN 0.674 nan 8.150 nan 0.000 0.417 261 F N 1.201 120.776 119.950 -0.625 0.000 2.331 261 F HA 0.551 5.078 4.527 0.000 0.000 0.293 261 F C 1.505 177.233 175.800 -0.119 0.000 1.277 261 F CA 1.340 59.057 58.000 -0.471 0.000 1.204 261 F CB 0.861 39.364 39.000 -0.828 0.000 1.374 261 F HN 0.792 nan 8.300 nan 0.000 0.520 262 S N -0.722 115.189 115.700 0.352 0.000 2.625 262 S HA 0.734 5.205 4.470 0.000 0.000 0.271 262 S C -1.295 173.486 174.600 0.302 0.000 1.161 262 S CA -0.979 57.459 58.200 0.397 0.000 0.820 262 S CB 1.613 65.011 63.200 0.331 0.000 1.137 262 S HN 0.414 nan 8.310 nan 0.000 0.470 263 I N 1.008 121.677 120.570 0.165 0.000 2.436 263 I HA 0.474 4.644 4.170 0.000 0.000 0.289 263 I C -0.689 175.396 176.117 -0.054 0.000 1.010 263 I CA -0.523 60.707 61.300 -0.117 0.000 1.098 263 I CB 1.557 39.401 38.000 -0.260 0.000 1.266 263 I HN 0.705 nan 8.210 nan 0.000 0.434 264 c N 4.480 122.995 118.600 -0.141 0.000 2.399 264 c HA 0.747 5.318 4.570 0.000 0.000 0.348 264 c C -0.235 173.853 174.090 -0.004 0.000 1.183 264 c CA -0.479 55.821 56.329 -0.049 0.000 2.023 264 c CB 1.399 43.879 42.510 -0.050 0.000 2.361 264 c HN 0.827 nan 8.230 nan 0.000 0.521 265 Q N 1.411 121.252 119.800 0.069 0.000 2.418 265 Q HA 0.797 5.137 4.340 0.000 0.000 0.282 265 Q C -1.699 174.311 176.000 0.017 0.000 1.044 265 Q CA -0.793 54.980 55.803 -0.049 0.000 0.813 265 Q CB 2.062 30.578 28.738 -0.370 0.000 1.428 265 Q HN 0.870 nan 8.270 nan 0.000 0.402 266 K N 0.187 120.551 120.400 -0.059 0.000 2.579 266 K HA 0.538 4.858 4.320 0.000 0.000 0.284 266 K C -1.415 175.099 176.600 -0.142 0.000 0.990 266 K CA -1.231 54.995 56.287 -0.102 0.000 0.880 266 K CB 1.235 33.650 32.500 -0.142 0.000 1.488 266 K HN 0.288 nan 8.250 nan 0.000 0.425 267 K N 0.993 121.321 120.400 -0.120 0.000 2.436 267 K HA 0.297 4.617 4.320 0.000 0.000 0.275 267 K C -0.345 176.179 176.600 -0.125 0.000 0.999 267 K CA 0.363 56.591 56.287 -0.098 0.000 0.980 267 K CB 0.850 33.304 32.500 -0.076 0.000 0.919 267 K HN 0.704 nan 8.250 nan 0.000 0.484 268 A N 3.447 126.216 122.820 -0.084 0.000 2.351 268 A HA 0.206 4.526 4.320 0.000 0.000 0.257 268 A C -0.332 177.158 177.584 -0.157 0.000 1.087 268 A CA -0.540 51.418 52.037 -0.132 0.000 0.798 268 A CB 0.201 19.155 19.000 -0.077 0.000 1.033 268 A HN 0.763 nan 8.150 nan 0.000 0.488 269 N N 2.316 120.886 118.700 -0.216 0.000 2.968 269 N HA 0.223 4.964 4.740 0.000 0.000 0.271 269 N C -0.474 174.923 175.510 -0.189 0.000 1.174 269 N CA 0.224 53.164 53.050 -0.184 0.000 1.096 269 N CB 0.128 38.501 38.487 -0.190 0.000 1.403 269 N HN 0.514 nan 8.380 nan 0.000 0.522 270 L N 0.000 121.142 121.223 -0.135 0.000 2.949 270 L HA 0.000 4.340 4.340 0.000 0.000 0.249 270 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 270 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502