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 1oiu_1_D DATA FIRST_RESID 177 DATA SEQUENCE DYHEDIHTYL REMEVKCKPK VGYMKKQPDI TNSMRAILVD WLVEVGEEYK DATA SEQUENCE LQNETLHLAV NYIDRFLSSM SVLRGKLQLV GTAAMLLASK FEEIYPPEVA DATA SEQUENCE EFVYITDDTY TKKQVLRMEH LVLKVLTFDL AAPTVNQFLT QYFLHQQPAN DATA SEQUENCE CKVESLAMFL GELSLIDADP YLKYLPSVIA GAAFHLALYT VTGQSWPESL DATA SEQUENCE IRKTGYTLES LKPCLMDLHQ TYLKAPQHAQ QSIREKYKNS KYHGVSLLNP DATA SEQUENCE PETLNL 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 177 D HA 0.000 nan 4.640 nan 0.000 0.175 177 D C 0.000 175.990 176.300 -0.517 0.000 2.045 177 D CA 0.000 53.760 54.000 -0.399 0.000 0.868 177 D CB 0.000 40.487 40.800 -0.522 0.000 0.688 178 Y N -0.665 119.679 120.300 0.073 0.000 2.471 178 Y HA 0.291 4.841 4.550 0.000 0.000 0.249 178 Y C 1.436 177.462 175.900 0.210 0.000 1.116 178 Y CA -0.043 58.130 58.100 0.122 0.000 1.240 178 Y CB 0.073 38.593 38.460 0.100 0.000 1.251 178 Y HN 0.020 nan 8.280 nan 0.000 0.527 179 H N 0.454 119.612 119.070 0.148 0.000 2.390 179 H HA -0.170 4.386 4.556 0.000 0.000 0.298 179 H C 1.896 177.313 175.328 0.149 0.000 1.106 179 H CA 2.006 58.131 56.048 0.128 0.000 1.297 179 H CB 0.110 29.922 29.762 0.082 0.000 1.375 179 H HN 0.298 nan 8.280 nan 0.000 0.509 180 E N -0.122 120.229 120.200 0.250 0.000 2.140 180 E HA -0.064 4.286 4.350 0.000 0.000 0.191 180 E C 1.631 178.366 176.600 0.225 0.000 0.973 180 E CA 0.596 57.121 56.400 0.209 0.000 0.829 180 E CB 0.124 29.904 29.700 0.132 0.000 0.781 180 E HN 0.318 nan 8.360 nan 0.000 0.466 181 D N 0.117 120.639 120.400 0.205 0.000 2.104 181 D HA -0.167 4.473 4.640 0.000 0.000 0.194 181 D C 1.896 178.332 176.300 0.226 0.000 0.994 181 D CA 1.095 55.217 54.000 0.203 0.000 0.830 181 D CB -0.167 40.766 40.800 0.221 0.000 0.959 181 D HN 0.257 nan 8.370 nan 0.000 0.452 182 I N -0.022 120.686 120.570 0.230 0.000 2.142 182 I HA -0.292 3.878 4.170 0.000 0.000 0.240 182 I C 2.366 178.594 176.117 0.185 0.000 1.078 182 I CA 1.156 62.576 61.300 0.199 0.000 1.343 182 I CB -0.295 37.785 38.000 0.133 0.000 1.046 182 I HN 0.082 nan 8.210 nan 0.000 0.405 183 H N 0.786 119.926 119.070 0.116 0.000 2.319 183 H HA -0.206 4.350 4.556 0.000 0.000 0.297 183 H C 2.252 177.684 175.328 0.174 0.000 1.097 183 H CA 2.585 58.714 56.048 0.135 0.000 1.285 183 H CB -0.257 29.601 29.762 0.159 0.000 1.368 183 H HN 0.144 nan 8.280 nan 0.000 0.495 184 T N -0.317 114.356 114.554 0.199 0.000 2.746 184 T HA -0.208 4.142 4.350 0.000 0.000 0.267 184 T C 1.576 176.345 174.700 0.114 0.000 1.039 184 T CA 1.496 63.680 62.100 0.140 0.000 1.142 184 T CB -0.658 68.320 68.868 0.184 0.000 0.866 184 T HN 0.440 nan 8.240 nan 0.000 0.444 185 Y N 1.582 121.901 120.300 0.031 0.000 2.181 185 Y HA -0.000 4.550 4.550 0.000 0.000 0.288 185 Y C 1.945 177.845 175.900 0.000 0.000 1.146 185 Y CA 0.903 59.015 58.100 0.020 0.000 1.164 185 Y CB -0.555 37.919 38.460 0.023 0.000 0.982 185 Y HN 0.141 nan 8.280 nan 0.000 0.515 186 L N -0.388 120.747 121.223 -0.146 0.000 2.093 186 L HA -0.199 4.141 4.340 0.000 0.000 0.208 186 L C 2.619 179.464 176.870 -0.042 0.000 1.085 186 L CA 1.034 55.737 54.840 -0.228 0.000 0.755 186 L CB -0.457 41.400 42.059 -0.336 0.000 0.904 186 L HN 0.083 nan 8.230 nan 0.000 0.435 187 R N 0.023 120.519 120.500 -0.007 0.000 2.115 187 R HA -0.179 4.161 4.340 0.000 0.000 0.230 187 R C 2.039 178.333 176.300 -0.011 0.000 1.111 187 R CA 1.203 57.318 56.100 0.026 0.000 0.976 187 R CB -0.347 29.904 30.300 -0.082 0.000 0.870 187 R HN 0.509 nan 8.270 nan 0.000 0.445 188 E N 0.106 120.269 120.200 -0.062 0.000 2.072 188 E HA -0.133 4.217 4.350 0.000 0.000 0.191 188 E C 1.643 178.170 176.600 -0.121 0.000 0.985 188 E CA 0.850 57.209 56.400 -0.067 0.000 0.801 188 E CB 0.179 29.857 29.700 -0.036 0.000 0.750 188 E HN 0.047 nan 8.360 nan 0.000 0.452 189 M N 1.124 120.571 119.600 -0.255 0.000 2.349 189 M HA -0.085 4.395 4.480 0.000 0.000 0.266 189 M C 2.082 178.328 176.300 -0.090 0.000 1.076 189 M CA 1.303 56.462 55.300 -0.235 0.000 1.126 189 M CB -0.846 31.502 32.600 -0.420 0.000 1.392 189 M HN 0.262 nan 8.290 nan 0.000 0.440 190 E N 0.155 120.341 120.200 -0.024 0.000 2.160 190 E HA -0.127 4.223 4.350 0.000 0.000 0.195 190 E C 1.720 178.340 176.600 0.034 0.000 0.991 190 E CA 1.463 57.895 56.400 0.052 0.000 0.810 190 E CB -0.502 29.295 29.700 0.162 0.000 0.742 190 E HN 0.279 nan 8.360 nan 0.000 0.466 191 V N 1.283 121.207 119.914 0.015 0.000 2.453 191 V HA -0.176 3.944 4.120 0.000 0.000 0.247 191 V C 2.224 178.323 176.094 0.008 0.000 1.048 191 V CA 2.012 64.321 62.300 0.016 0.000 1.049 191 V CB -0.396 31.435 31.823 0.015 0.000 0.672 191 V HN 0.219 nan 8.190 nan 0.000 0.457 192 K N -0.600 119.797 120.400 -0.005 0.000 2.217 192 K HA -0.073 4.247 4.320 0.000 0.000 0.202 192 K C 1.820 178.420 176.600 0.000 0.000 1.051 192 K CA 1.448 57.732 56.287 -0.004 0.000 0.952 192 K CB -0.237 32.255 32.500 -0.012 0.000 0.736 192 K HN 0.441 nan 8.250 nan 0.000 0.453 193 C N 1.351 120.652 119.300 0.002 0.000 2.697 193 C HA 0.157 4.617 4.460 0.000 0.000 0.267 193 C C 0.826 175.834 174.990 0.031 0.000 1.278 193 C CA -0.781 58.246 59.018 0.014 0.000 1.708 193 C CB -0.865 26.882 27.740 0.011 0.000 1.860 193 C HN 0.250 nan 8.230 nan 0.000 0.589 194 K N 2.878 123.297 120.400 0.032 0.000 2.368 194 K HA 0.169 4.489 4.320 0.000 0.000 0.282 194 K C -1.949 174.678 176.600 0.044 0.000 1.035 194 K CA -0.724 55.589 56.287 0.044 0.000 0.973 194 K CB 0.668 33.192 32.500 0.039 0.000 0.957 194 K HN 0.189 nan 8.250 nan 0.000 0.474 195 P HA 0.039 nan 4.420 nan 0.000 0.274 195 P C -1.025 176.332 177.300 0.096 0.000 1.260 195 P CA -0.305 62.839 63.100 0.074 0.000 0.793 195 P CB 0.484 32.259 31.700 0.126 0.000 1.048 196 K N 0.266 120.739 120.400 0.121 0.000 2.402 196 K HA 0.090 4.410 4.320 0.000 0.000 0.285 196 K C 1.237 177.947 176.600 0.182 0.000 1.054 196 K CA -0.085 56.284 56.287 0.136 0.000 1.001 196 K CB -0.191 32.391 32.500 0.137 0.000 0.946 196 K HN 0.058 nan 8.250 nan 0.000 0.473 197 V N 3.667 123.623 119.914 0.070 0.000 2.250 197 V HA -0.238 3.882 4.120 0.000 0.000 0.250 197 V C 1.551 177.620 176.094 -0.042 0.000 1.060 197 V CA 2.404 64.707 62.300 0.005 0.000 1.030 197 V CB -0.470 31.328 31.823 -0.041 0.000 0.643 197 V HN 1.014 nan 8.190 nan 0.000 0.445 198 G N -1.666 107.119 108.800 -0.026 0.000 3.702 198 G HA2 0.077 4.037 3.960 0.000 0.000 0.288 198 G HA3 0.077 4.037 3.960 0.000 0.000 0.288 198 G C 0.820 175.689 174.900 -0.051 0.000 1.193 198 G CA 0.275 45.332 45.100 -0.072 0.000 0.952 198 G HN 0.681 nan 8.290 nan 0.000 0.544 199 Y N -0.921 119.370 120.300 -0.014 0.000 2.274 199 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 199 Y C 2.237 178.134 175.900 -0.005 0.000 1.145 199 Y CA 1.260 59.353 58.100 -0.011 0.000 1.203 199 Y CB -0.334 38.122 38.460 -0.005 0.000 0.984 199 Y HN 0.212 nan 8.280 nan 0.000 0.533 200 M N 1.326 120.701 119.600 -0.374 0.000 2.213 200 M HA -0.104 4.376 4.480 0.000 0.000 0.263 200 M C 1.750 178.016 176.300 -0.057 0.000 1.062 200 M CA 1.570 56.748 55.300 -0.203 0.000 1.105 200 M CB -0.463 31.930 32.600 -0.345 0.000 1.385 200 M HN 0.253 nan 8.290 nan 0.000 0.417 201 K N -0.698 119.661 120.400 -0.068 0.000 2.280 201 K HA -0.149 4.171 4.320 0.000 0.000 0.202 201 K C 1.485 178.085 176.600 -0.000 0.000 1.047 201 K CA 1.063 57.330 56.287 -0.033 0.000 0.942 201 K CB -0.075 32.400 32.500 -0.041 0.000 0.739 201 K HN 0.367 nan 8.250 nan 0.000 0.457 202 K N 0.294 120.711 120.400 0.028 0.000 2.374 202 K HA 0.067 4.387 4.320 0.000 0.000 0.196 202 K C 0.097 176.729 176.600 0.053 0.000 1.023 202 K CA 0.030 56.341 56.287 0.039 0.000 1.103 202 K CB 0.612 33.140 32.500 0.046 0.000 0.848 202 K HN 0.012 nan 8.250 nan 0.000 0.528 203 Q N 1.320 121.165 119.800 0.075 0.000 2.337 203 Q HA 0.092 4.432 4.340 0.000 0.000 0.255 203 Q C -1.916 174.111 176.000 0.046 0.000 0.997 203 Q CA -1.528 54.321 55.803 0.077 0.000 0.925 203 Q CB 1.191 30.004 28.738 0.125 0.000 1.212 203 Q HN 0.060 nan 8.270 nan 0.000 0.436 204 P HA -0.084 nan 4.420 nan 0.000 0.223 204 P C 0.400 177.715 177.300 0.024 0.000 1.151 204 P CA 0.989 64.103 63.100 0.022 0.000 0.787 204 P CB 0.576 32.286 31.700 0.017 0.000 0.788 205 D N -0.843 119.578 120.400 0.034 0.000 2.449 205 D HA 0.136 4.776 4.640 0.000 0.000 0.210 205 D C 0.778 177.102 176.300 0.039 0.000 1.094 205 D CA -0.034 53.986 54.000 0.033 0.000 0.846 205 D CB 0.348 41.168 40.800 0.034 0.000 1.003 205 D HN 0.175 nan 8.370 nan 0.000 0.504 206 I N -1.726 118.875 120.570 0.051 0.000 2.957 206 I HA 0.672 4.842 4.170 0.000 0.000 0.310 206 I C -0.363 175.782 176.117 0.047 0.000 1.063 206 I CA -0.845 60.490 61.300 0.059 0.000 1.033 206 I CB 2.219 40.272 38.000 0.089 0.000 1.230 206 I HN -0.183 nan 8.210 nan 0.000 0.447 207 T N -1.470 113.108 114.554 0.040 0.000 2.865 207 T HA 0.367 4.717 4.350 0.000 0.000 0.294 207 T C 0.417 175.126 174.700 0.014 0.000 1.119 207 T CA -0.799 61.309 62.100 0.014 0.000 1.007 207 T CB 1.496 70.367 68.868 0.006 0.000 1.225 207 T HN 0.602 nan 8.240 nan 0.000 0.515 208 N N 0.828 119.519 118.700 -0.016 0.000 2.137 208 N HA -0.141 4.599 4.740 0.000 0.000 0.190 208 N C 2.024 177.552 175.510 0.030 0.000 1.017 208 N CA 1.736 54.781 53.050 -0.009 0.000 0.859 208 N CB -0.689 37.777 38.487 -0.035 0.000 1.002 208 N HN 0.674 nan 8.380 nan 0.000 0.428 209 S N 0.540 116.255 115.700 0.024 0.000 2.368 209 S HA -0.056 4.414 4.470 0.000 0.000 0.225 209 S C 1.966 176.598 174.600 0.053 0.000 1.030 209 S CA 0.952 59.175 58.200 0.037 0.000 0.999 209 S CB -0.066 63.144 63.200 0.017 0.000 0.844 209 S HN 0.227 nan 8.310 nan 0.000 0.459 210 M N 0.633 120.262 119.600 0.048 0.000 2.117 210 M HA -0.074 4.406 4.480 0.000 0.000 0.262 210 M C 2.523 178.870 176.300 0.079 0.000 1.065 210 M CA 1.617 56.951 55.300 0.056 0.000 1.114 210 M CB -0.401 32.230 32.600 0.052 0.000 1.361 210 M HN 0.323 nan 8.290 nan 0.000 0.408 211 R N 0.695 121.248 120.500 0.087 0.000 2.096 211 R HA -0.117 4.223 4.340 0.000 0.000 0.235 211 R C 2.157 178.522 176.300 0.108 0.000 1.127 211 R CA 1.518 57.683 56.100 0.109 0.000 0.968 211 R CB -0.242 30.129 30.300 0.117 0.000 0.861 211 R HN 0.354 nan 8.270 nan 0.000 0.440 212 A N 1.411 124.293 122.820 0.103 0.000 1.883 212 A HA -0.171 4.149 4.320 0.000 0.000 0.217 212 A C 2.170 179.829 177.584 0.124 0.000 1.186 212 A CA 1.578 53.687 52.037 0.120 0.000 0.624 212 A CB -0.571 18.527 19.000 0.162 0.000 0.822 212 A HN 0.369 nan 8.150 nan 0.000 0.444 213 I N -0.943 119.698 120.570 0.118 0.000 2.208 213 I HA -0.262 3.908 4.170 0.000 0.000 0.245 213 I C 2.468 178.684 176.117 0.165 0.000 1.097 213 I CA 1.439 62.812 61.300 0.121 0.000 1.363 213 I CB -0.313 37.736 38.000 0.081 0.000 1.051 213 I HN 0.417 nan 8.210 nan 0.000 0.413 214 L N 0.422 121.741 121.223 0.160 0.000 2.017 214 L HA -0.157 4.183 4.340 0.000 0.000 0.208 214 L C 2.401 179.430 176.870 0.264 0.000 1.073 214 L CA 1.793 56.773 54.840 0.232 0.000 0.745 214 L CB -0.455 41.712 42.059 0.180 0.000 0.894 214 L HN -0.028 nan 8.230 nan 0.000 0.432 215 V N 0.039 120.049 119.914 0.160 0.000 2.407 215 V HA -0.298 3.822 4.120 0.000 0.000 0.248 215 V C 2.426 178.571 176.094 0.084 0.000 1.055 215 V CA 2.050 64.407 62.300 0.096 0.000 1.049 215 V CB -0.871 30.976 31.823 0.040 0.000 0.662 215 V HN 0.622 nan 8.190 nan 0.000 0.455 216 D N -1.229 119.239 120.400 0.113 0.000 2.117 216 D HA -0.251 4.389 4.640 0.000 0.000 0.197 216 D C 2.014 178.410 176.300 0.160 0.000 0.987 216 D CA 1.568 55.631 54.000 0.105 0.000 0.829 216 D CB -0.009 40.860 40.800 0.114 0.000 0.961 216 D HN 0.612 nan 8.370 nan 0.000 0.460 217 W N 1.737 123.063 121.300 0.044 0.000 2.363 217 W HA -0.095 4.566 4.660 0.000 0.000 0.296 217 W C 2.105 178.664 176.519 0.066 0.000 1.212 217 W CA 0.936 58.314 57.345 0.054 0.000 1.260 217 W CB -0.536 28.959 29.460 0.058 0.000 1.131 217 W HN -0.060 nan 8.180 nan 0.000 0.530 218 L N -0.087 121.080 121.223 -0.093 0.000 2.131 218 L HA -0.229 4.111 4.340 0.000 0.000 0.210 218 L C 2.246 179.008 176.870 -0.181 0.000 1.092 218 L CA 1.030 55.709 54.840 -0.268 0.000 0.759 218 L CB -1.157 40.852 42.059 -0.082 0.000 0.903 218 L HN -0.118 nan 8.230 nan 0.000 0.435 219 V N -0.066 119.797 119.914 -0.084 0.000 2.295 219 V HA -0.267 3.853 4.120 0.000 0.000 0.246 219 V C 2.403 178.463 176.094 -0.055 0.000 1.049 219 V CA 1.800 64.075 62.300 -0.042 0.000 1.024 219 V CB -0.452 31.372 31.823 0.000 0.000 0.648 219 V HN 0.472 nan 8.190 nan 0.000 0.447 220 E N -0.080 120.076 120.200 -0.074 0.000 2.085 220 E HA -0.194 4.156 4.350 0.000 0.000 0.194 220 E C 2.273 178.801 176.600 -0.121 0.000 0.994 220 E CA 1.632 57.993 56.400 -0.064 0.000 0.801 220 E CB -0.310 29.382 29.700 -0.013 0.000 0.743 220 E HN 0.473 nan 8.360 nan 0.000 0.453 221 V N 1.080 120.823 119.914 -0.285 0.000 2.287 221 V HA -0.225 3.895 4.120 0.000 0.000 0.248 221 V C 2.442 178.526 176.094 -0.017 0.000 1.053 221 V CA 2.084 64.250 62.300 -0.224 0.000 1.027 221 V CB -1.092 30.408 31.823 -0.538 0.000 0.646 221 V HN 0.416 nan 8.190 nan 0.000 0.447 222 G N -0.812 107.960 108.800 -0.045 0.000 2.450 222 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 222 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 222 G C 1.528 176.459 174.900 0.052 0.000 1.130 222 G CA 0.693 45.812 45.100 0.031 0.000 0.760 222 G HN 0.453 nan 8.290 nan 0.000 0.557 223 E N 0.381 120.591 120.200 0.018 0.000 2.046 223 E HA -0.063 4.287 4.350 0.000 0.000 0.190 223 E C 2.392 178.979 176.600 -0.022 0.000 0.982 223 E CA 1.080 57.489 56.400 0.015 0.000 0.800 223 E CB -0.320 29.385 29.700 0.009 0.000 0.756 223 E HN 0.481 nan 8.360 nan 0.000 0.449 224 E N -0.041 120.121 120.200 -0.063 0.000 2.085 224 E HA -0.187 4.163 4.350 0.000 0.000 0.194 224 E C 1.118 177.512 176.600 -0.343 0.000 0.994 224 E CA 1.331 57.604 56.400 -0.212 0.000 0.801 224 E CB -0.344 29.199 29.700 -0.262 0.000 0.743 224 E HN 0.335 nan 8.360 nan 0.000 0.453 225 Y N 0.251 120.516 120.300 -0.059 0.000 2.493 225 Y HA 0.318 4.868 4.550 -0.000 0.000 0.275 225 Y C -0.021 175.867 175.900 -0.020 0.000 1.183 225 Y CA -0.052 58.013 58.100 -0.058 0.000 1.258 225 Y CB 0.245 38.639 38.460 -0.110 0.000 1.108 225 Y HN -0.131 nan 8.280 nan 0.000 0.521 226 K N 0.883 121.328 120.400 0.074 0.000 3.156 226 K HA -0.217 4.103 4.320 0.000 0.000 0.266 226 K C -0.601 176.058 176.600 0.099 0.000 0.966 226 K CA 0.244 56.570 56.287 0.065 0.000 0.719 226 K CB -1.794 30.725 32.500 0.031 0.000 1.333 226 K HN 0.400 nan 8.250 nan 0.000 0.468 227 L N 0.888 122.180 121.223 0.116 0.000 2.439 227 L HA 0.138 4.478 4.340 0.000 0.000 0.261 227 L C 1.319 178.255 176.870 0.109 0.000 1.153 227 L CA -0.741 54.169 54.840 0.116 0.000 0.808 227 L CB 0.410 42.539 42.059 0.117 0.000 1.126 227 L HN 0.135 nan 8.230 nan 0.000 0.460 228 Q N 1.073 120.935 119.800 0.104 0.000 2.392 228 Q HA 0.012 4.352 4.340 0.000 0.000 0.262 228 Q C 0.566 176.637 176.000 0.119 0.000 1.003 228 Q CA -0.028 55.837 55.803 0.104 0.000 0.888 228 Q CB 0.518 29.305 28.738 0.081 0.000 1.260 228 Q HN 0.463 nan 8.270 nan 0.000 0.435 229 N N 1.665 120.449 118.700 0.140 0.000 2.166 229 N HA -0.189 4.551 4.740 0.000 0.000 0.186 229 N C 1.404 177.019 175.510 0.174 0.000 1.019 229 N CA 0.977 54.134 53.050 0.179 0.000 0.856 229 N CB 0.055 38.658 38.487 0.193 0.000 0.993 229 N HN 0.547 nan 8.380 nan 0.000 0.426 230 E N 0.541 120.780 120.200 0.064 0.000 2.097 230 E HA -0.131 4.219 4.350 0.000 0.000 0.196 230 E C 1.538 178.180 176.600 0.070 0.000 1.000 230 E CA 1.632 58.044 56.400 0.019 0.000 0.804 230 E CB -0.547 29.157 29.700 0.007 0.000 0.740 230 E HN 0.267 nan 8.360 nan 0.000 0.454 231 T N 1.288 115.890 114.554 0.080 0.000 2.746 231 T HA -0.109 4.241 4.350 0.000 0.000 0.267 231 T C 1.770 176.480 174.700 0.017 0.000 1.039 231 T CA 1.098 63.233 62.100 0.059 0.000 1.142 231 T CB -0.344 68.575 68.868 0.085 0.000 0.866 231 T HN 0.178 nan 8.240 nan 0.000 0.444 232 L N 0.162 121.421 121.223 0.060 0.000 2.012 232 L HA -0.202 4.138 4.340 0.000 0.000 0.210 232 L C 2.451 179.296 176.870 -0.043 0.000 1.073 232 L CA 2.032 56.879 54.840 0.012 0.000 0.748 232 L CB -0.425 41.661 42.059 0.045 0.000 0.891 232 L HN 0.357 nan 8.230 nan 0.000 0.431 233 H N -0.420 118.601 119.070 -0.082 0.000 2.357 233 H HA -0.138 4.418 4.556 0.000 0.000 0.301 233 H C 2.237 177.447 175.328 -0.196 0.000 1.082 233 H CA 1.657 57.643 56.048 -0.102 0.000 1.342 233 H CB -0.210 29.510 29.762 -0.070 0.000 1.389 233 H HN 0.245 nan 8.280 nan 0.000 0.511 234 L N -0.302 120.831 121.223 -0.150 0.000 2.012 234 L HA -0.233 4.107 4.340 0.000 0.000 0.210 234 L C 2.712 179.044 176.870 -0.897 0.000 1.073 234 L CA 1.160 55.679 54.840 -0.535 0.000 0.748 234 L CB -0.604 41.153 42.059 -0.504 0.000 0.891 234 L HN 0.345 nan 8.230 nan 0.000 0.431 235 A N -0.468 122.028 122.820 -0.540 0.000 1.908 235 A HA -0.162 4.158 4.320 0.000 0.000 0.218 235 A C 2.332 179.783 177.584 -0.222 0.000 1.181 235 A CA 1.910 53.719 52.037 -0.380 0.000 0.627 235 A CB -0.858 18.054 19.000 -0.147 0.000 0.818 235 A HN 0.215 nan 8.150 nan 0.000 0.445 236 V N 1.314 121.123 119.914 -0.174 0.000 2.295 236 V HA -0.290 3.830 4.120 0.000 0.000 0.246 236 V C 2.555 178.621 176.094 -0.047 0.000 1.049 236 V CA 2.135 64.386 62.300 -0.081 0.000 1.024 236 V CB -1.011 30.752 31.823 -0.099 0.000 0.648 236 V HN 0.803 nan 8.190 nan 0.000 0.447 237 N N -0.153 118.486 118.700 -0.102 0.000 2.061 237 N HA -0.246 4.494 4.740 0.000 0.000 0.193 237 N C 1.973 177.542 175.510 0.098 0.000 1.030 237 N CA 2.074 55.114 53.050 -0.017 0.000 0.856 237 N CB -0.216 38.244 38.487 -0.045 0.000 1.023 237 N HN 0.502 nan 8.380 nan 0.000 0.424 238 Y N 1.282 121.564 120.300 -0.030 0.000 2.181 238 Y HA -0.030 4.520 4.550 -0.000 0.000 0.288 238 Y C 2.533 178.431 175.900 -0.003 0.000 1.146 238 Y CA 0.245 58.323 58.100 -0.037 0.000 1.164 238 Y CB -0.885 37.529 38.460 -0.076 0.000 0.982 238 Y HN 0.056 nan 8.280 nan 0.000 0.515 239 I N -0.004 120.649 120.570 0.139 0.000 2.179 239 I HA -0.298 3.872 4.170 0.000 0.000 0.242 239 I C 2.024 178.188 176.117 0.077 0.000 1.088 239 I CA 1.621 62.978 61.300 0.095 0.000 1.357 239 I CB -0.328 37.714 38.000 0.071 0.000 1.051 239 I HN 0.104 nan 8.210 nan 0.000 0.409 240 D N 0.620 121.058 120.400 0.062 0.000 2.117 240 D HA -0.143 4.497 4.640 0.000 0.000 0.197 240 D C 2.371 178.565 176.300 -0.178 0.000 0.987 240 D CA 1.206 55.198 54.000 -0.012 0.000 0.829 240 D CB -0.199 40.694 40.800 0.156 0.000 0.961 240 D HN 0.280 nan 8.370 nan 0.000 0.460 241 R N -0.410 120.073 120.500 -0.029 0.000 2.081 241 R HA -0.083 4.257 4.340 0.000 0.000 0.235 241 R C 2.268 178.517 176.300 -0.086 0.000 1.131 241 R CA 0.664 56.734 56.100 -0.050 0.000 0.960 241 R CB -0.436 29.876 30.300 0.020 0.000 0.856 241 R HN 0.157 nan 8.270 nan 0.000 0.436 242 F N 1.293 121.155 119.950 -0.146 0.000 2.102 242 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 242 F C 1.760 177.436 175.800 -0.206 0.000 1.105 242 F CA 1.474 59.387 58.000 -0.145 0.000 1.239 242 F CB -0.044 38.895 39.000 -0.101 0.000 0.991 242 F HN -0.098 nan 8.300 nan 0.000 0.474 243 L N -0.854 120.293 121.223 -0.127 0.000 2.376 243 L HA -0.137 4.203 4.340 0.000 0.000 0.219 243 L C 2.274 178.788 176.870 -0.593 0.000 1.133 243 L CA 0.729 55.372 54.840 -0.327 0.000 0.816 243 L CB -0.731 41.127 42.059 -0.335 0.000 0.933 243 L HN 0.059 nan 8.230 nan 0.000 0.449 244 S N -0.445 114.869 115.700 -0.642 0.000 2.447 244 S HA -0.105 4.365 4.470 0.000 0.000 0.233 244 S C 1.948 176.418 174.600 -0.216 0.000 1.006 244 S CA 1.453 59.424 58.200 -0.381 0.000 0.957 244 S CB 0.010 63.070 63.200 -0.234 0.000 0.773 244 S HN 0.642 nan 8.310 nan 0.000 0.507 245 S N -0.938 114.594 115.700 -0.280 0.000 2.604 245 S HA 0.396 4.866 4.470 0.000 0.000 0.235 245 S C 0.235 174.656 174.600 -0.299 0.000 1.043 245 S CA -0.448 57.603 58.200 -0.248 0.000 0.997 245 S CB 0.276 63.337 63.200 -0.232 0.000 0.956 245 S HN 0.120 nan 8.310 nan 0.000 0.535 246 M N 2.467 121.820 119.600 -0.412 0.000 2.259 246 M HA 0.499 4.979 4.480 0.000 0.000 0.304 246 M C -0.922 175.271 176.300 -0.178 0.000 1.019 246 M CA -0.255 54.817 55.300 -0.380 0.000 0.922 246 M CB 1.572 33.715 32.600 -0.762 0.000 1.600 246 M HN -0.014 nan 8.290 nan 0.000 0.433 247 S N 2.150 117.800 115.700 -0.084 0.000 2.531 247 S HA 0.532 5.002 4.470 0.000 0.000 0.279 247 S C 0.021 174.642 174.600 0.034 0.000 1.305 247 S CA -0.613 57.582 58.200 -0.008 0.000 1.058 247 S CB 0.738 63.937 63.200 -0.003 0.000 0.899 247 S HN 0.496 nan 8.310 nan 0.000 0.493 248 V N 4.502 124.459 119.914 0.072 0.000 2.588 248 V HA 0.353 4.473 4.120 0.000 0.000 0.304 248 V C -0.052 176.086 176.094 0.074 0.000 1.042 248 V CA -0.801 61.558 62.300 0.098 0.000 0.877 248 V CB 1.635 33.550 31.823 0.153 0.000 0.996 248 V HN 0.755 nan 8.190 nan 0.000 0.425 249 L N 4.345 125.605 121.223 0.061 0.000 2.452 249 L HA 0.344 4.684 4.340 0.000 0.000 0.267 249 L C 1.953 178.857 176.870 0.057 0.000 1.188 249 L CA -0.211 54.660 54.840 0.052 0.000 0.821 249 L CB 0.568 42.653 42.059 0.044 0.000 1.102 249 L HN 0.842 nan 8.230 nan 0.000 0.470 250 R N 1.348 121.877 120.500 0.049 0.000 2.120 250 R HA -0.095 4.245 4.340 0.000 0.000 0.234 250 R C 1.573 177.905 176.300 0.054 0.000 1.123 250 R CA 1.447 57.576 56.100 0.049 0.000 0.975 250 R CB -0.632 29.689 30.300 0.035 0.000 0.866 250 R HN 0.814 nan 8.270 nan 0.000 0.446 251 G N 0.600 109.434 108.800 0.057 0.000 2.559 251 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 251 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 251 G C 1.110 176.107 174.900 0.162 0.000 1.126 251 G CA 0.149 45.295 45.100 0.077 0.000 0.778 251 G HN 0.156 nan 8.290 nan 0.000 0.543 252 K N -0.374 120.095 120.400 0.116 0.000 2.358 252 K HA 0.264 4.584 4.320 0.000 0.000 0.200 252 K C 1.877 178.484 176.600 0.010 0.000 1.030 252 K CA -0.409 55.921 56.287 0.071 0.000 1.097 252 K CB 0.290 32.808 32.500 0.030 0.000 0.862 252 K HN 0.285 nan 8.250 nan 0.000 0.534 253 L N 2.044 123.300 121.223 0.055 0.000 2.012 253 L HA -0.183 4.157 4.340 0.000 0.000 0.210 253 L C 2.412 179.296 176.870 0.023 0.000 1.073 253 L CA 1.988 56.854 54.840 0.044 0.000 0.748 253 L CB -0.351 41.748 42.059 0.066 0.000 0.891 253 L HN 0.234 nan 8.230 nan 0.000 0.431 254 Q N -1.297 118.537 119.800 0.057 0.000 2.167 254 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 254 Q C 2.208 178.199 176.000 -0.016 0.000 0.970 254 Q CA 1.644 57.478 55.803 0.053 0.000 0.855 254 Q CB -0.192 28.557 28.738 0.018 0.000 0.911 254 Q HN 0.515 nan 8.270 nan 0.000 0.438 255 L N -0.082 120.937 121.223 -0.340 0.000 2.046 255 L HA -0.144 4.196 4.340 0.000 0.000 0.208 255 L C 2.100 178.766 176.870 -0.340 0.000 1.077 255 L CA 1.425 55.851 54.840 -0.689 0.000 0.747 255 L CB -0.645 40.745 42.059 -1.115 0.000 0.896 255 L HN 0.077 nan 8.230 nan 0.000 0.432 256 V N 0.164 119.909 119.914 -0.281 0.000 2.255 256 V HA -0.256 3.864 4.120 0.000 0.000 0.247 256 V C 2.620 178.595 176.094 -0.197 0.000 1.051 256 V CA 1.959 64.054 62.300 -0.341 0.000 1.018 256 V CB -1.688 29.925 31.823 -0.350 0.000 0.641 256 V HN 0.629 nan 8.190 nan 0.000 0.445 257 G N -0.815 107.962 108.800 -0.039 0.000 2.422 257 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 257 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 257 G C 1.677 176.655 174.900 0.130 0.000 1.146 257 G CA 1.527 46.680 45.100 0.087 0.000 0.769 257 G HN 0.488 nan 8.290 nan 0.000 0.547 258 T N 1.552 116.207 114.554 0.169 0.000 2.777 258 T HA 0.072 4.422 4.350 0.000 0.000 0.266 258 T C 2.826 177.492 174.700 -0.056 0.000 1.040 258 T CA 1.359 63.578 62.100 0.198 0.000 1.141 258 T CB -0.325 68.712 68.868 0.282 0.000 0.868 258 T HN 0.356 nan 8.240 nan 0.000 0.444 259 A N 1.428 124.165 122.820 -0.138 0.000 1.933 259 A HA 0.182 4.502 4.320 0.000 0.000 0.218 259 A C 2.617 180.083 177.584 -0.197 0.000 1.175 259 A CA 1.739 53.647 52.037 -0.214 0.000 0.628 259 A CB -1.014 17.842 19.000 -0.239 0.000 0.814 259 A HN 0.498 nan 8.150 nan 0.000 0.444 260 A N -1.046 121.699 122.820 -0.126 0.000 1.902 260 A HA -0.117 4.203 4.320 0.000 0.000 0.217 260 A C 2.162 179.747 177.584 0.002 0.000 1.181 260 A CA 2.189 54.225 52.037 -0.001 0.000 0.623 260 A CB -0.463 18.553 19.000 0.026 0.000 0.818 260 A HN 0.500 nan 8.150 nan 0.000 0.443 261 M N -0.831 118.726 119.600 -0.071 0.000 2.175 261 M HA -0.042 4.438 4.480 0.000 0.000 0.264 261 M C 1.861 178.010 176.300 -0.253 0.000 1.063 261 M CA 1.372 56.631 55.300 -0.068 0.000 1.119 261 M CB -0.575 32.057 32.600 0.055 0.000 1.377 261 M HN 0.388 nan 8.290 nan 0.000 0.415 262 L N -0.196 120.619 121.223 -0.681 0.000 2.012 262 L HA -0.168 4.173 4.340 0.000 0.000 0.210 262 L C 2.038 178.709 176.870 -0.332 0.000 1.073 262 L CA 1.966 56.225 54.840 -0.967 0.000 0.748 262 L CB -0.939 40.542 42.059 -0.963 0.000 0.891 262 L HN 0.398 nan 8.230 nan 0.000 0.431 263 L N -0.589 120.528 121.223 -0.177 0.000 2.046 263 L HA -0.192 4.148 4.340 0.000 0.000 0.208 263 L C 2.684 179.652 176.870 0.163 0.000 1.077 263 L CA 1.280 56.105 54.840 -0.024 0.000 0.747 263 L CB -0.903 41.114 42.059 -0.070 0.000 0.896 263 L HN 0.413 nan 8.230 nan 0.000 0.432 264 A N -0.764 122.192 122.820 0.226 0.000 1.933 264 A HA -0.202 4.118 4.320 0.000 0.000 0.218 264 A C 2.493 180.188 177.584 0.184 0.000 1.175 264 A CA 2.113 54.281 52.037 0.219 0.000 0.628 264 A CB -0.594 18.394 19.000 -0.021 0.000 0.814 264 A HN 0.394 nan 8.150 nan 0.000 0.444 265 S N -0.230 115.538 115.700 0.113 0.000 2.356 265 S HA -0.159 4.311 4.470 0.000 0.000 0.223 265 S C 1.960 176.633 174.600 0.122 0.000 1.032 265 S CA 1.641 59.923 58.200 0.135 0.000 1.005 265 S CB -0.253 63.069 63.200 0.204 0.000 0.867 265 S HN 0.629 nan 8.310 nan 0.000 0.449 266 K N 0.112 120.570 120.400 0.097 0.000 2.063 266 K HA -0.088 4.232 4.320 0.000 0.000 0.208 266 K C 1.868 178.539 176.600 0.118 0.000 1.048 266 K CA 1.378 57.716 56.287 0.086 0.000 0.928 266 K CB -0.292 32.242 32.500 0.057 0.000 0.713 266 K HN 0.326 nan 8.250 nan 0.000 0.442 267 F N 1.606 121.583 119.950 0.046 0.000 2.146 267 F HA -0.183 4.344 4.527 0.000 0.000 0.298 267 F C 2.256 178.077 175.800 0.036 0.000 1.096 267 F CA 1.574 59.609 58.000 0.057 0.000 1.275 267 F CB 0.212 39.280 39.000 0.114 0.000 1.008 267 F HN -0.053 nan 8.300 nan 0.000 0.480 268 E N -0.139 120.163 120.200 0.170 0.000 2.290 268 E HA 0.053 4.403 4.350 0.000 0.000 0.197 268 E C 0.159 176.761 176.600 0.005 0.000 0.948 268 E CA 0.179 56.634 56.400 0.092 0.000 0.895 268 E CB 0.005 29.827 29.700 0.204 0.000 0.865 268 E HN 0.204 nan 8.360 nan 0.000 0.486 269 E N 0.440 120.653 120.200 0.022 0.000 2.301 269 E HA 0.136 4.486 4.350 0.000 0.000 0.275 269 E C 1.154 177.700 176.600 -0.089 0.000 1.030 269 E CA -0.198 56.203 56.400 0.002 0.000 0.852 269 E CB 1.357 31.096 29.700 0.066 0.000 1.060 269 E HN 0.176 nan 8.360 nan 0.000 0.401 270 I N 1.136 121.597 120.570 -0.181 0.000 2.226 270 I HA -0.256 3.914 4.170 0.000 0.000 0.245 270 I C 0.377 176.172 176.117 -0.537 0.000 1.100 270 I CA 1.336 62.371 61.300 -0.441 0.000 1.374 270 I CB -0.016 37.594 38.000 -0.650 0.000 1.057 270 I HN 0.391 nan 8.210 nan 0.000 0.413 271 Y N 1.482 121.799 120.300 0.029 0.000 2.747 271 Y HA 0.362 4.912 4.550 -0.000 0.000 0.362 271 Y C -2.184 173.748 175.900 0.054 0.000 1.026 271 Y CA -3.448 54.673 58.100 0.036 0.000 1.135 271 Y CB -0.671 37.809 38.460 0.032 0.000 1.175 271 Y HN -0.012 nan 8.280 nan 0.000 0.643 272 P HA 0.094 nan 4.420 nan 0.000 0.267 272 P C -2.511 174.886 177.300 0.162 0.000 1.200 272 P CA -1.058 62.139 63.100 0.163 0.000 0.772 272 P CB 0.527 32.313 31.700 0.143 0.000 0.855 273 P HA 0.080 nan 4.420 nan 0.000 0.271 273 P C 0.085 177.462 177.300 0.128 0.000 1.218 273 P CA -0.103 62.979 63.100 -0.030 0.000 0.780 273 P CB 0.302 31.649 31.700 -0.589 0.000 0.901 274 E N 0.911 121.155 120.200 0.072 0.000 2.392 274 E HA 0.042 4.392 4.350 0.000 0.000 0.259 274 E C 0.510 177.236 176.600 0.210 0.000 1.108 274 E CA -0.782 55.693 56.400 0.125 0.000 0.916 274 E CB 0.298 30.045 29.700 0.077 0.000 0.989 274 E HN 0.035 nan 8.360 nan 0.000 0.432 275 V N 2.160 122.202 119.914 0.213 0.000 2.324 275 V HA -0.368 3.752 4.120 0.000 0.000 0.250 275 V C 2.418 178.652 176.094 0.234 0.000 1.060 275 V CA 2.632 65.081 62.300 0.249 0.000 1.042 275 V CB -1.173 30.726 31.823 0.125 0.000 0.650 275 V HN 0.889 nan 8.190 nan 0.000 0.450 276 A N -0.671 122.238 122.820 0.149 0.000 1.986 276 A HA -0.243 4.077 4.320 0.000 0.000 0.220 276 A C 2.194 179.863 177.584 0.143 0.000 1.171 276 A CA 1.845 53.962 52.037 0.132 0.000 0.640 276 A CB -0.421 18.631 19.000 0.086 0.000 0.811 276 A HN 0.539 nan 8.150 nan 0.000 0.451 277 E N -0.560 119.676 120.200 0.061 0.000 2.072 277 E HA -0.138 4.212 4.350 0.000 0.000 0.191 277 E C 1.681 178.221 176.600 -0.099 0.000 0.985 277 E CA 0.988 57.362 56.400 -0.043 0.000 0.801 277 E CB -0.509 28.999 29.700 -0.320 0.000 0.750 277 E HN 0.713 nan 8.360 nan 0.000 0.452 278 F N 0.468 120.419 119.950 0.002 0.000 2.171 278 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 278 F C 2.484 178.384 175.800 0.166 0.000 1.090 278 F CA 0.679 58.709 58.000 0.050 0.000 1.293 278 F CB -0.737 38.269 39.000 0.009 0.000 1.013 278 F HN -0.134 nan 8.300 nan 0.000 0.486 279 V N -0.798 119.308 119.914 0.319 0.000 2.295 279 V HA -0.335 3.785 4.120 0.000 0.000 0.246 279 V C 2.083 178.335 176.094 0.264 0.000 1.049 279 V CA 1.950 64.412 62.300 0.270 0.000 1.024 279 V CB -0.967 30.985 31.823 0.215 0.000 0.648 279 V HN 0.376 nan 8.190 nan 0.000 0.447 280 Y N 1.845 122.233 120.300 0.146 0.000 2.114 280 Y HA -0.277 4.273 4.550 0.000 0.000 0.282 280 Y C 2.292 178.300 175.900 0.179 0.000 1.165 280 Y CA 2.272 60.453 58.100 0.136 0.000 1.148 280 Y CB -0.438 38.094 38.460 0.119 0.000 0.972 280 Y HN 0.405 nan 8.280 nan 0.000 0.504 281 I N -1.440 119.232 120.570 0.169 0.000 2.850 281 I HA -0.123 4.047 4.170 0.000 0.000 0.266 281 I C 1.839 178.144 176.117 0.314 0.000 1.257 281 I CA 1.683 63.111 61.300 0.213 0.000 1.465 281 I CB -0.981 37.243 38.000 0.373 0.000 1.091 281 I HN 0.334 nan 8.210 nan 0.000 0.467 282 T N -3.203 111.485 114.554 0.223 0.000 3.129 282 T HA 0.052 4.402 4.350 0.000 0.000 0.251 282 T C 0.587 175.231 174.700 -0.093 0.000 1.117 282 T CA 0.232 62.379 62.100 0.078 0.000 1.034 282 T CB -0.400 68.595 68.868 0.210 0.000 0.968 282 T HN 0.462 nan 8.240 nan 0.000 0.526 283 D N 2.259 122.592 120.400 -0.111 0.000 2.800 283 D HA -0.140 4.500 4.640 0.000 0.000 0.232 283 D C -0.241 175.993 176.300 -0.111 0.000 1.137 283 D CA 1.150 55.059 54.000 -0.151 0.000 0.718 283 D CB -1.704 39.004 40.800 -0.154 0.000 1.084 283 D HN 0.623 nan 8.370 nan 0.000 0.432 284 D N -3.070 117.293 120.400 -0.063 0.000 3.076 284 D HA -0.184 4.456 4.640 0.000 0.000 0.218 284 D C 1.142 177.376 176.300 -0.110 0.000 1.156 284 D CA 1.538 55.515 54.000 -0.038 0.000 0.921 284 D CB -1.795 38.998 40.800 -0.011 0.000 1.113 284 D HN 0.425 nan 8.370 nan 0.000 0.418 285 T N -1.282 113.126 114.554 -0.244 0.000 2.857 285 T HA -0.101 4.249 4.350 0.000 0.000 0.266 285 T C 0.707 175.126 174.700 -0.468 0.000 1.048 285 T CA 1.065 62.894 62.100 -0.452 0.000 1.139 285 T CB 0.034 68.451 68.868 -0.752 0.000 0.874 285 T HN 0.230 nan 8.240 nan 0.000 0.455 286 Y N 1.525 121.823 120.300 -0.003 0.000 2.468 286 Y HA 0.498 5.048 4.550 0.000 0.000 0.342 286 Y C 0.822 176.740 175.900 0.031 0.000 1.021 286 Y CA -2.103 56.004 58.100 0.011 0.000 1.079 286 Y CB 0.776 39.245 38.460 0.015 0.000 1.226 286 Y HN -0.043 nan 8.280 nan 0.000 0.460 287 T N -2.152 112.521 114.554 0.199 0.000 2.847 287 T HA 0.227 4.577 4.350 0.000 0.000 0.279 287 T C 1.131 175.908 174.700 0.130 0.000 0.984 287 T CA -0.733 61.446 62.100 0.131 0.000 0.988 287 T CB 1.210 70.133 68.868 0.092 0.000 1.040 287 T HN 0.762 nan 8.240 nan 0.000 0.528 288 K N 0.306 120.769 120.400 0.106 0.000 2.097 288 K HA -0.081 4.239 4.320 0.000 0.000 0.205 288 K C 2.265 178.904 176.600 0.066 0.000 1.050 288 K CA 1.298 57.641 56.287 0.094 0.000 0.938 288 K CB -0.187 32.365 32.500 0.087 0.000 0.718 288 K HN 0.666 nan 8.250 nan 0.000 0.442 289 K N 0.749 121.184 120.400 0.059 0.000 2.057 289 K HA -0.173 4.147 4.320 0.000 0.000 0.207 289 K C 2.026 178.646 176.600 0.032 0.000 1.049 289 K CA 1.692 58.006 56.287 0.044 0.000 0.931 289 K CB 0.040 32.565 32.500 0.042 0.000 0.714 289 K HN 0.226 nan 8.250 nan 0.000 0.440 290 Q N -0.249 119.574 119.800 0.039 0.000 2.084 290 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 290 Q C 2.087 178.063 176.000 -0.040 0.000 0.978 290 Q CA 1.706 57.513 55.803 0.007 0.000 0.844 290 Q CB -0.030 28.730 28.738 0.037 0.000 0.898 290 Q HN 0.145 nan 8.270 nan 0.000 0.426 291 V N 0.696 120.600 119.914 -0.015 0.000 2.343 291 V HA -0.242 3.878 4.120 0.000 0.000 0.247 291 V C 2.061 178.123 176.094 -0.053 0.000 1.051 291 V CA 1.281 63.554 62.300 -0.044 0.000 1.036 291 V CB -0.369 31.470 31.823 0.027 0.000 0.654 291 V HN 0.295 nan 8.190 nan 0.000 0.451 292 L N -0.479 120.734 121.223 -0.016 0.000 2.072 292 L HA -0.007 4.333 4.340 0.000 0.000 0.205 292 L C 2.541 179.413 176.870 0.002 0.000 1.079 292 L CA 1.654 56.486 54.840 -0.013 0.000 0.752 292 L CB -1.126 40.940 42.059 0.011 0.000 0.906 292 L HN 0.241 nan 8.230 nan 0.000 0.436 293 R N -1.417 119.088 120.500 0.009 0.000 2.081 293 R HA -0.210 4.130 4.340 0.000 0.000 0.235 293 R C 2.123 178.418 176.300 -0.007 0.000 1.131 293 R CA 1.609 57.721 56.100 0.020 0.000 0.960 293 R CB -0.441 29.863 30.300 0.007 0.000 0.856 293 R HN 0.225 nan 8.270 nan 0.000 0.436 294 M N 1.323 120.885 119.600 -0.062 0.000 2.159 294 M HA -0.161 4.319 4.480 0.000 0.000 0.263 294 M C 1.983 178.206 176.300 -0.129 0.000 1.063 294 M CA 1.663 56.890 55.300 -0.122 0.000 1.110 294 M CB -0.236 32.240 32.600 -0.206 0.000 1.374 294 M HN 0.089 nan 8.290 nan 0.000 0.411 295 E N -1.346 118.789 120.200 -0.108 0.000 2.058 295 E HA -0.308 4.042 4.350 0.000 0.000 0.194 295 E C 2.071 178.626 176.600 -0.076 0.000 0.997 295 E CA 1.822 58.146 56.400 -0.127 0.000 0.801 295 E CB -0.448 29.176 29.700 -0.127 0.000 0.746 295 E HN 0.809 nan 8.360 nan 0.000 0.450 296 H N -0.671 118.326 119.070 -0.120 0.000 2.357 296 H HA -0.117 4.439 4.556 -0.000 0.000 0.301 296 H C 2.318 177.591 175.328 -0.091 0.000 1.082 296 H CA 0.933 56.919 56.048 -0.104 0.000 1.342 296 H CB 0.166 29.900 29.762 -0.047 0.000 1.389 296 H HN 0.206 nan 8.280 nan 0.000 0.511 297 L N 0.483 121.735 121.223 0.048 0.000 2.042 297 L HA -0.159 4.181 4.340 0.000 0.000 0.210 297 L C 2.223 179.160 176.870 0.113 0.000 1.076 297 L CA 1.201 56.067 54.840 0.044 0.000 0.749 297 L CB -0.598 41.504 42.059 0.072 0.000 0.893 297 L HN 0.149 nan 8.230 nan 0.000 0.432 298 V N -0.498 119.427 119.914 0.017 0.000 2.343 298 V HA -0.307 3.813 4.120 0.000 0.000 0.247 298 V C 2.585 178.628 176.094 -0.085 0.000 1.051 298 V CA 1.947 64.249 62.300 0.005 0.000 1.036 298 V CB -0.567 31.113 31.823 -0.238 0.000 0.654 298 V HN 0.431 nan 8.190 nan 0.000 0.451 299 L N -0.494 120.596 121.223 -0.222 0.000 2.042 299 L HA -0.256 4.084 4.340 0.000 0.000 0.210 299 L C 2.625 179.329 176.870 -0.277 0.000 1.076 299 L CA 1.900 56.464 54.840 -0.460 0.000 0.749 299 L CB -0.563 41.035 42.059 -0.768 0.000 0.893 299 L HN 0.308 nan 8.230 nan 0.000 0.432 300 K N -0.674 119.679 120.400 -0.078 0.000 2.026 300 K HA -0.135 4.185 4.320 0.000 0.000 0.208 300 K C 2.000 178.588 176.600 -0.020 0.000 1.048 300 K CA 1.256 57.541 56.287 -0.004 0.000 0.929 300 K CB -0.291 32.205 32.500 -0.006 0.000 0.713 300 K HN 0.070 nan 8.250 nan 0.000 0.439 301 V N 1.906 121.811 119.914 -0.014 0.000 2.343 301 V HA -0.209 3.911 4.120 0.000 0.000 0.247 301 V C 1.971 178.029 176.094 -0.060 0.000 1.051 301 V CA 1.579 63.845 62.300 -0.058 0.000 1.036 301 V CB -0.414 31.349 31.823 -0.101 0.000 0.654 301 V HN 0.299 nan 8.190 nan 0.000 0.451 302 L N 0.830 122.018 121.223 -0.058 0.000 2.599 302 L HA 0.047 4.387 4.340 0.000 0.000 0.230 302 L C 1.364 178.197 176.870 -0.061 0.000 1.141 302 L CA 0.769 55.557 54.840 -0.087 0.000 0.877 302 L CB -1.207 40.748 42.059 -0.173 0.000 1.009 302 L HN 0.681 nan 8.230 nan 0.000 0.447 303 T N -3.472 111.069 114.554 -0.023 0.000 3.622 303 T HA -0.342 4.008 4.350 0.000 0.000 0.380 303 T C 0.432 175.233 174.700 0.168 0.000 0.764 303 T CA 0.671 62.814 62.100 0.071 0.000 1.908 303 T CB -2.544 66.358 68.868 0.057 0.000 1.771 303 T HN 0.384 nan 8.240 nan 0.000 0.706 304 F N -1.075 118.839 119.950 -0.060 0.000 2.973 304 F HA -0.172 4.355 4.527 0.000 0.000 0.299 304 F C 0.618 176.361 175.800 -0.094 0.000 0.737 304 F CA 1.438 59.394 58.000 -0.074 0.000 1.151 304 F CB -1.278 37.703 39.000 -0.032 0.000 1.440 304 F HN 0.545 nan 8.300 nan 0.000 0.367 305 D N 1.951 122.358 120.400 0.011 0.000 2.483 305 D HA 0.273 4.913 4.640 0.000 0.000 0.220 305 D C 1.245 177.463 176.300 -0.136 0.000 1.173 305 D CA 0.016 54.004 54.000 -0.019 0.000 0.964 305 D CB 0.360 41.157 40.800 -0.005 0.000 1.046 305 D HN 0.343 nan 8.370 nan 0.000 0.517 306 L N 0.413 121.523 121.223 -0.189 0.000 2.638 306 L HA 0.187 4.527 4.340 0.000 0.000 0.232 306 L C 1.321 177.886 176.870 -0.508 0.000 1.099 306 L CA 0.067 54.654 54.840 -0.421 0.000 0.883 306 L CB 0.410 42.146 42.059 -0.539 0.000 1.136 306 L HN 0.157 nan 8.230 nan 0.000 0.492 307 A N 1.366 123.994 122.820 -0.320 0.000 3.118 307 A HA 0.569 4.889 4.320 0.000 0.000 0.256 307 A C 0.685 178.224 177.584 -0.075 0.000 1.667 307 A CA -0.157 51.759 52.037 -0.202 0.000 1.338 307 A CB -0.637 18.454 19.000 0.152 0.000 1.127 307 A HN 0.197 nan 8.150 nan 0.000 0.634 308 A N 1.817 124.585 122.820 -0.086 0.000 2.331 308 A HA 0.658 4.978 4.320 0.000 0.000 0.283 308 A C -2.601 174.954 177.584 -0.049 0.000 1.142 308 A CA -1.566 50.452 52.037 -0.032 0.000 0.812 308 A CB 0.039 19.055 19.000 0.026 0.000 1.074 308 A HN 0.410 nan 8.150 nan 0.000 0.497 309 P HA 0.260 nan 4.420 nan 0.000 0.271 309 P C 0.032 177.325 177.300 -0.011 0.000 1.216 309 P CA 0.243 63.287 63.100 -0.093 0.000 0.771 309 P CB 0.923 32.586 31.700 -0.061 0.000 0.864 310 T N -1.693 112.829 114.554 -0.053 0.000 2.926 310 T HA 0.295 4.645 4.350 0.000 0.000 0.289 310 T C 1.088 175.840 174.700 0.088 0.000 1.054 310 T CA -0.760 61.360 62.100 0.034 0.000 1.015 310 T CB 0.575 69.430 68.868 -0.022 0.000 1.167 310 T HN -0.038 nan 8.240 nan 0.000 0.526 311 V N 1.582 121.584 119.914 0.148 0.000 2.282 311 V HA -0.217 3.903 4.120 0.000 0.000 0.249 311 V C 2.820 178.846 176.094 -0.113 0.000 1.057 311 V CA 2.658 65.022 62.300 0.107 0.000 1.032 311 V CB -1.338 30.586 31.823 0.168 0.000 0.645 311 V HN 1.038 nan 8.190 nan 0.000 0.447 312 N N -0.233 118.222 118.700 -0.407 0.000 2.094 312 N HA -0.253 4.487 4.740 0.000 0.000 0.191 312 N C 1.902 177.209 175.510 -0.338 0.000 1.023 312 N CA 1.883 54.664 53.050 -0.449 0.000 0.857 312 N CB -0.162 37.953 38.487 -0.621 0.000 1.013 312 N HN 0.586 nan 8.380 nan 0.000 0.426 313 Q N -1.403 118.207 119.800 -0.318 0.000 2.079 313 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 313 Q C 1.552 177.255 176.000 -0.494 0.000 0.974 313 Q CA 1.363 56.934 55.803 -0.386 0.000 0.840 313 Q CB -0.112 28.362 28.738 -0.439 0.000 0.898 313 Q HN 0.440 nan 8.270 nan 0.000 0.430 314 F N 0.371 120.094 119.950 -0.378 0.000 2.163 314 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 314 F C 2.029 177.200 175.800 -1.049 0.000 1.094 314 F CA 0.859 58.483 58.000 -0.627 0.000 1.290 314 F CB -0.423 38.254 39.000 -0.537 0.000 1.017 314 F HN 0.014 nan 8.300 nan 0.000 0.483 315 L N -0.134 120.699 121.223 -0.650 0.000 2.013 315 L HA -0.289 4.051 4.340 0.000 0.000 0.212 315 L C 2.698 178.798 176.870 -1.283 0.000 1.073 315 L CA 2.149 56.457 54.840 -0.886 0.000 0.753 315 L CB -1.398 40.275 42.059 -0.644 0.000 0.890 315 L HN 0.329 nan 8.230 nan 0.000 0.432 316 T N -3.452 110.607 114.554 -0.824 0.000 2.833 316 T HA -0.246 4.104 4.350 0.000 0.000 0.269 316 T C 1.746 176.256 174.700 -0.315 0.000 1.054 316 T CA 1.229 63.014 62.100 -0.524 0.000 1.135 316 T CB -0.289 68.444 68.868 -0.225 0.000 0.869 316 T HN 0.384 nan 8.240 nan 0.000 0.466 317 Q N -0.335 119.276 119.800 -0.315 0.000 2.084 317 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 317 Q C 2.190 178.221 176.000 0.051 0.000 0.978 317 Q CA 1.506 57.241 55.803 -0.112 0.000 0.844 317 Q CB -0.294 28.405 28.738 -0.065 0.000 0.898 317 Q HN 0.591 nan 8.270 nan 0.000 0.426 318 Y N -0.765 119.379 120.300 -0.260 0.000 2.224 318 Y HA -0.172 4.378 4.550 0.000 0.000 0.289 318 Y C 1.970 177.643 175.900 -0.378 0.000 1.146 318 Y CA 0.324 58.161 58.100 -0.438 0.000 1.182 318 Y CB -0.646 37.423 38.460 -0.651 0.000 0.983 318 Y HN 0.122 nan 8.280 nan 0.000 0.524 319 F N -0.347 119.493 119.950 -0.183 0.000 2.307 319 F HA -0.157 4.370 4.527 -0.000 0.000 0.301 319 F C 2.075 177.910 175.800 0.059 0.000 1.076 319 F CA 0.426 58.386 58.000 -0.066 0.000 1.383 319 F CB -1.376 37.642 39.000 0.030 0.000 1.055 319 F HN 0.064 nan 8.300 nan 0.000 0.526 320 L N -1.060 120.321 121.223 0.264 0.000 2.465 320 L HA -0.147 4.193 4.340 0.000 0.000 0.224 320 L C 1.707 178.622 176.870 0.075 0.000 1.145 320 L CA 0.814 55.751 54.840 0.162 0.000 0.834 320 L CB -0.601 41.529 42.059 0.117 0.000 0.944 320 L HN 0.260 nan 8.230 nan 0.000 0.451 321 H N -0.861 118.250 119.070 0.067 0.000 2.517 321 H HA 0.174 4.730 4.556 0.000 0.000 0.282 321 H C 0.388 175.796 175.328 0.133 0.000 1.023 321 H CA -0.239 55.840 56.048 0.052 0.000 1.169 321 H CB 0.477 30.218 29.762 -0.036 0.000 1.454 321 H HN 0.436 nan 8.280 nan 0.000 0.556 322 Q N 1.284 121.256 119.800 0.286 0.000 2.373 322 Q HA 0.138 4.478 4.340 0.000 0.000 0.255 322 Q C -0.235 175.845 176.000 0.133 0.000 0.980 322 Q CA 0.424 56.383 55.803 0.259 0.000 0.882 322 Q CB 0.818 29.703 28.738 0.244 0.000 1.249 322 Q HN 0.364 nan 8.270 nan 0.000 0.438 323 Q N 2.485 122.345 119.800 0.100 0.000 3.147 323 Q HA 0.281 4.621 4.340 0.000 0.000 0.224 323 Q C -2.290 173.732 176.000 0.036 0.000 0.901 323 Q CA -1.106 54.730 55.803 0.055 0.000 0.729 323 Q CB 1.340 30.105 28.738 0.044 0.000 1.363 323 Q HN 0.503 nan 8.270 nan 0.000 0.467 324 P HA 0.522 nan 4.420 nan 0.000 0.301 324 P C -0.789 176.536 177.300 0.041 0.000 1.309 324 P CA -0.662 62.456 63.100 0.030 0.000 0.782 324 P CB 0.654 32.362 31.700 0.014 0.000 1.282 325 A N 1.083 123.926 122.820 0.038 0.000 2.488 325 A HA 0.234 4.554 4.320 0.000 0.000 0.249 325 A C 0.339 177.918 177.584 -0.010 0.000 1.083 325 A CA -0.055 52.001 52.037 0.031 0.000 0.768 325 A CB -0.777 18.242 19.000 0.031 0.000 1.017 325 A HN 0.589 nan 8.150 nan 0.000 0.496 326 N N 1.886 120.564 118.700 -0.036 0.000 2.399 326 N HA 0.167 4.907 4.740 0.000 0.000 0.284 326 N C 0.562 175.983 175.510 -0.148 0.000 1.025 326 N CA -0.537 52.465 53.050 -0.081 0.000 0.885 326 N CB 1.522 39.970 38.487 -0.064 0.000 1.339 326 N HN 0.502 nan 8.380 nan 0.000 0.487 327 C N 2.852 122.024 119.300 -0.214 0.000 2.429 327 C HA -0.041 4.419 4.460 0.000 0.000 0.277 327 C C 2.418 177.171 174.990 -0.395 0.000 1.262 327 C CA 0.701 59.495 59.018 -0.373 0.000 1.733 327 C CB -0.404 26.936 27.740 -0.666 0.000 2.010 327 C HN 0.734 nan 8.230 nan 0.000 0.483 328 K N 0.250 120.465 120.400 -0.309 0.000 2.097 328 K HA -0.116 4.204 4.320 0.000 0.000 0.206 328 K C 1.893 178.461 176.600 -0.054 0.000 1.049 328 K CA 1.180 57.386 56.287 -0.135 0.000 0.933 328 K CB -0.204 32.245 32.500 -0.085 0.000 0.717 328 K HN 0.346 nan 8.250 nan 0.000 0.442 329 V N 1.516 121.381 119.914 -0.081 0.000 2.270 329 V HA -0.250 3.870 4.120 0.000 0.000 0.245 329 V C 1.956 178.009 176.094 -0.067 0.000 1.043 329 V CA 1.793 64.061 62.300 -0.052 0.000 1.014 329 V CB -0.385 31.405 31.823 -0.055 0.000 0.645 329 V HN 0.339 nan 8.190 nan 0.000 0.447 330 E N 0.105 120.149 120.200 -0.261 0.000 2.038 330 E HA -0.213 4.137 4.350 0.000 0.000 0.195 330 E C 2.440 179.021 176.600 -0.031 0.000 1.000 330 E CA 1.740 57.779 56.400 -0.601 0.000 0.803 330 E CB -0.299 28.936 29.700 -0.776 0.000 0.750 330 E HN 0.457 nan 8.360 nan 0.000 0.448 331 S N 0.735 116.510 115.700 0.125 0.000 2.374 331 S HA -0.172 4.298 4.470 0.000 0.000 0.227 331 S C 1.866 176.644 174.600 0.298 0.000 1.037 331 S CA 0.902 59.321 58.200 0.366 0.000 1.024 331 S CB -0.208 63.285 63.200 0.488 0.000 0.861 331 S HN 0.140 nan 8.310 nan 0.000 0.456 332 L N 1.512 122.831 121.223 0.161 0.000 2.109 332 L HA 0.141 4.481 4.340 0.000 0.000 0.207 332 L C 2.281 179.226 176.870 0.124 0.000 1.086 332 L CA 1.661 56.560 54.840 0.099 0.000 0.760 332 L CB -1.030 41.060 42.059 0.051 0.000 0.910 332 L HN 0.228 nan 8.230 nan 0.000 0.437 333 A N -0.685 122.260 122.820 0.209 0.000 1.902 333 A HA -0.222 4.098 4.320 0.000 0.000 0.217 333 A C 2.278 180.008 177.584 0.244 0.000 1.181 333 A CA 2.038 54.258 52.037 0.306 0.000 0.623 333 A CB -0.512 18.873 19.000 0.642 0.000 0.818 333 A HN 0.501 nan 8.150 nan 0.000 0.443 334 M N -1.948 117.832 119.600 0.301 0.000 2.086 334 M HA -0.111 4.369 4.480 0.000 0.000 0.261 334 M C 2.180 178.443 176.300 -0.063 0.000 1.067 334 M CA 1.919 57.358 55.300 0.232 0.000 1.116 334 M CB -0.539 32.308 32.600 0.411 0.000 1.348 334 M HN 0.572 nan 8.290 nan 0.000 0.407 335 F N 1.589 121.204 119.950 -0.559 0.000 2.091 335 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 335 F C 1.858 177.332 175.800 -0.543 0.000 1.103 335 F CA 1.759 59.113 58.000 -1.077 0.000 1.228 335 F CB -0.398 37.995 39.000 -1.011 0.000 0.984 335 F HN -0.020 nan 8.300 nan 0.000 0.477 336 L N -0.133 120.811 121.223 -0.464 0.000 2.056 336 L HA -0.054 4.286 4.340 0.000 0.000 0.207 336 L C 2.859 179.495 176.870 -0.389 0.000 1.078 336 L CA 1.176 55.710 54.840 -0.511 0.000 0.749 336 L CB -1.624 40.260 42.059 -0.292 0.000 0.901 336 L HN 0.333 nan 8.230 nan 0.000 0.433 337 G N -0.558 108.122 108.800 -0.200 0.000 2.450 337 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 337 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 337 G C 1.499 176.316 174.900 -0.138 0.000 1.130 337 G CA 0.665 45.703 45.100 -0.102 0.000 0.760 337 G HN 0.384 nan 8.290 nan 0.000 0.557 338 E N -0.295 119.786 120.200 -0.198 0.000 2.072 338 E HA 0.049 4.399 4.350 0.000 0.000 0.190 338 E C 2.571 178.951 176.600 -0.367 0.000 0.982 338 E CA 0.142 56.391 56.400 -0.253 0.000 0.803 338 E CB -0.138 29.457 29.700 -0.175 0.000 0.755 338 E HN 0.386 nan 8.360 nan 0.000 0.453 339 L N 0.888 121.796 121.223 -0.524 0.000 2.129 339 L HA -0.223 4.117 4.340 0.000 0.000 0.212 339 L C 2.668 179.291 176.870 -0.411 0.000 1.087 339 L CA 1.448 55.982 54.840 -0.510 0.000 0.757 339 L CB -0.626 41.049 42.059 -0.640 0.000 0.896 339 L HN 0.259 nan 8.230 nan 0.000 0.434 340 S N 0.044 115.433 115.700 -0.518 0.000 2.419 340 S HA -0.145 4.325 4.470 0.000 0.000 0.233 340 S C 1.869 176.305 174.600 -0.274 0.000 1.016 340 S CA 0.822 58.598 58.200 -0.706 0.000 0.974 340 S CB -0.566 62.128 63.200 -0.842 0.000 0.786 340 S HN 0.429 nan 8.310 nan 0.000 0.492 341 L N 0.636 121.720 121.223 -0.231 0.000 2.275 341 L HA 0.027 4.367 4.340 0.000 0.000 0.215 341 L C 2.354 179.190 176.870 -0.058 0.000 1.119 341 L CA 0.567 55.321 54.840 -0.144 0.000 0.790 341 L CB -0.562 41.349 42.059 -0.246 0.000 0.919 341 L HN 0.313 nan 8.230 nan 0.000 0.443 342 I N -0.644 119.882 120.570 -0.074 0.000 2.353 342 I HA -0.112 4.058 4.170 0.000 0.000 0.248 342 I C 0.295 176.459 176.117 0.079 0.000 1.119 342 I CA 1.147 62.433 61.300 -0.022 0.000 1.417 342 I CB -0.552 37.369 38.000 -0.133 0.000 1.078 342 I HN 0.197 nan 8.210 nan 0.000 0.421 343 D N 1.434 121.922 120.400 0.148 0.000 2.472 343 D HA 0.366 5.006 4.640 0.000 0.000 0.234 343 D C 1.175 177.590 176.300 0.192 0.000 1.088 343 D CA -0.006 54.120 54.000 0.210 0.000 0.882 343 D CB 1.893 42.875 40.800 0.303 0.000 1.037 343 D HN -0.003 nan 8.370 nan 0.000 0.520 344 A N 2.431 125.306 122.820 0.091 0.000 1.908 344 A HA -0.174 4.146 4.320 0.000 0.000 0.218 344 A C 1.050 178.620 177.584 -0.023 0.000 1.181 344 A CA 1.220 53.277 52.037 0.033 0.000 0.627 344 A CB -0.051 18.916 19.000 -0.054 0.000 0.818 344 A HN 0.416 nan 8.150 nan 0.000 0.445 345 D N -1.115 119.253 120.400 -0.053 0.000 2.373 345 D HA 0.385 5.025 4.640 0.000 0.000 0.227 345 D C -1.978 174.241 176.300 -0.135 0.000 1.091 345 D CA -2.118 51.816 54.000 -0.109 0.000 0.840 345 D CB 1.432 42.172 40.800 -0.100 0.000 1.060 345 D HN 0.107 nan 8.370 nan 0.000 0.502 346 P HA 0.069 nan 4.420 nan 0.000 0.275 346 P C 0.416 177.535 177.300 -0.302 0.000 1.310 346 P CA -0.006 62.892 63.100 -0.336 0.000 0.904 346 P CB 0.124 31.601 31.700 -0.371 0.000 1.381 347 Y N -0.378 119.968 120.300 0.076 0.000 2.509 347 Y HA -0.015 4.535 4.550 -0.000 0.000 0.293 347 Y C 2.080 178.026 175.900 0.077 0.000 1.133 347 Y CA 0.370 58.568 58.100 0.163 0.000 1.283 347 Y CB -0.900 37.636 38.460 0.126 0.000 1.001 347 Y HN -0.135 nan 8.280 nan 0.000 0.555 348 L N 0.918 122.196 121.223 0.092 0.000 2.265 348 L HA -0.190 4.150 4.340 0.000 0.000 0.215 348 L C 2.193 179.046 176.870 -0.029 0.000 1.117 348 L CA 1.619 56.487 54.840 0.048 0.000 0.782 348 L CB -0.731 41.334 42.059 0.009 0.000 0.914 348 L HN 0.305 nan 8.230 nan 0.000 0.441 349 K N -2.466 117.827 120.400 -0.178 0.000 2.459 349 K HA -0.065 4.255 4.320 0.000 0.000 0.193 349 K C -0.394 176.002 176.600 -0.340 0.000 1.030 349 K CA 0.214 56.319 56.287 -0.304 0.000 1.026 349 K CB -0.114 32.123 32.500 -0.439 0.000 0.809 349 K HN 0.072 nan 8.250 nan 0.000 0.504 350 Y N 1.643 121.954 120.300 0.017 0.000 2.360 350 Y HA 0.344 4.894 4.550 -0.000 0.000 0.337 350 Y C 0.341 176.249 175.900 0.015 0.000 1.039 350 Y CA -1.367 56.738 58.100 0.009 0.000 1.109 350 Y CB 1.133 39.620 38.460 0.045 0.000 1.201 350 Y HN -0.176 nan 8.280 nan 0.000 0.458 351 L N 5.209 126.518 121.223 0.144 0.000 2.439 351 L HA 0.147 4.487 4.340 0.000 0.000 0.269 351 L C -1.364 175.538 176.870 0.055 0.000 1.179 351 L CA -1.508 53.378 54.840 0.076 0.000 0.828 351 L CB 0.507 42.586 42.059 0.033 0.000 1.106 351 L HN 0.464 nan 8.230 nan 0.000 0.467 352 P HA -0.229 nan 4.420 nan 0.000 0.216 352 P C 1.542 178.796 177.300 -0.076 0.000 1.154 352 P CA 1.695 64.854 63.100 0.098 0.000 0.865 352 P CB 0.093 31.956 31.700 0.271 0.000 0.789 353 S N -1.743 113.675 115.700 -0.471 0.000 2.399 353 S HA -0.102 4.368 4.470 0.000 0.000 0.231 353 S C 1.958 176.533 174.600 -0.043 0.000 1.022 353 S CA 1.316 59.057 58.200 -0.764 0.000 0.983 353 S CB -1.579 61.054 63.200 -0.946 0.000 0.803 353 S HN -0.021 nan 8.310 nan 0.000 0.480 354 V N 2.074 121.921 119.914 -0.110 0.000 2.302 354 V HA 0.006 4.126 4.120 0.000 0.000 0.243 354 V C 2.429 178.416 176.094 -0.177 0.000 1.036 354 V CA 1.403 63.547 62.300 -0.261 0.000 1.020 354 V CB -0.684 30.951 31.823 -0.314 0.000 0.657 354 V HN 0.444 nan 8.190 nan 0.000 0.453 355 I N 0.806 121.319 120.570 -0.095 0.000 2.194 355 I HA -0.295 3.875 4.170 0.000 0.000 0.246 355 I C 2.676 178.789 176.117 -0.007 0.000 1.093 355 I CA 1.640 62.891 61.300 -0.082 0.000 1.355 355 I CB -0.603 37.377 38.000 -0.032 0.000 1.046 355 I HN 0.307 nan 8.210 nan 0.000 0.413 356 A N 0.992 123.856 122.820 0.074 0.000 1.902 356 A HA -0.136 4.184 4.320 0.000 0.000 0.217 356 A C 2.461 180.308 177.584 0.438 0.000 1.181 356 A CA 1.940 54.100 52.037 0.206 0.000 0.623 356 A CB -1.474 17.590 19.000 0.106 0.000 0.818 356 A HN 0.462 nan 8.150 nan 0.000 0.443 357 G N -0.370 108.651 108.800 0.367 0.000 2.491 357 G HA2 -0.076 3.884 3.960 0.000 0.000 0.218 357 G HA3 -0.076 3.884 3.960 0.000 0.000 0.218 357 G C 1.806 176.650 174.900 -0.094 0.000 1.180 357 G CA 1.808 46.899 45.100 -0.016 0.000 0.774 357 G HN 0.870 nan 8.290 nan 0.000 0.562 358 A N 1.062 123.800 122.820 -0.136 0.000 1.908 358 A HA 0.211 4.531 4.320 0.000 0.000 0.218 358 A C 2.826 180.453 177.584 0.071 0.000 1.181 358 A CA 2.517 54.500 52.037 -0.090 0.000 0.627 358 A CB -0.820 18.085 19.000 -0.157 0.000 0.818 358 A HN 0.889 nan 8.150 nan 0.000 0.445 359 A N -1.395 121.494 122.820 0.114 0.000 1.898 359 A HA 0.021 4.341 4.320 0.000 0.000 0.216 359 A C 2.029 179.795 177.584 0.303 0.000 1.181 359 A CA 1.564 53.689 52.037 0.146 0.000 0.620 359 A CB -0.674 18.393 19.000 0.112 0.000 0.819 359 A HN 0.616 nan 8.150 nan 0.000 0.442 360 F N 0.394 120.529 119.950 0.309 0.000 2.075 360 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 360 F C 2.210 178.235 175.800 0.374 0.000 1.113 360 F CA 2.150 60.410 58.000 0.434 0.000 1.218 360 F CB -0.860 38.523 39.000 0.637 0.000 0.984 360 F HN 0.513 nan 8.300 nan 0.000 0.472 361 H N -0.320 118.870 119.070 0.200 0.000 2.290 361 H HA -0.179 4.377 4.556 -0.000 0.000 0.298 361 H C 2.138 177.485 175.328 0.032 0.000 1.087 361 H CA 2.380 58.467 56.048 0.064 0.000 1.291 361 H CB -0.696 29.110 29.762 0.073 0.000 1.369 361 H HN 0.276 nan 8.280 nan 0.000 0.492 362 L N 0.501 121.726 121.223 0.004 0.000 2.042 362 L HA -0.094 4.246 4.340 0.000 0.000 0.210 362 L C 2.476 179.368 176.870 0.036 0.000 1.076 362 L CA 2.023 56.867 54.840 0.007 0.000 0.749 362 L CB -1.424 40.698 42.059 0.106 0.000 0.893 362 L HN 0.471 nan 8.230 nan 0.000 0.432 363 A N -1.049 121.787 122.820 0.027 0.000 1.877 363 A HA -0.182 4.138 4.320 0.000 0.000 0.216 363 A C 2.200 179.752 177.584 -0.054 0.000 1.186 363 A CA 1.754 53.806 52.037 0.025 0.000 0.620 363 A CB -0.960 18.092 19.000 0.086 0.000 0.822 363 A HN 0.398 nan 8.150 nan 0.000 0.443 364 L N -1.559 119.552 121.223 -0.188 0.000 1.971 364 L HA -0.195 4.145 4.340 0.000 0.000 0.215 364 L C 2.346 179.140 176.870 -0.128 0.000 1.072 364 L CA 2.430 57.131 54.840 -0.233 0.000 0.758 364 L CB -1.270 40.552 42.059 -0.394 0.000 0.889 364 L HN 0.557 nan 8.230 nan 0.000 0.433 365 Y N -0.023 120.091 120.300 -0.309 0.000 2.165 365 Y HA -0.296 4.254 4.550 -0.000 0.000 0.286 365 Y C 2.505 178.332 175.900 -0.122 0.000 1.155 365 Y CA 2.396 60.346 58.100 -0.251 0.000 1.164 365 Y CB -0.609 37.607 38.460 -0.407 0.000 0.978 365 Y HN 0.253 nan 8.280 nan 0.000 0.513 366 T N -0.864 113.689 114.554 -0.002 0.000 2.746 366 T HA -0.151 4.199 4.350 0.000 0.000 0.267 366 T C 1.941 176.602 174.700 -0.065 0.000 1.039 366 T CA 1.747 63.847 62.100 0.000 0.000 1.142 366 T CB -0.568 68.404 68.868 0.174 0.000 0.866 366 T HN 0.206 nan 8.240 nan 0.000 0.444 367 V N 1.327 121.204 119.914 -0.062 0.000 2.685 367 V HA 0.013 4.133 4.120 0.000 0.000 0.244 367 V C 2.605 178.644 176.094 -0.091 0.000 1.054 367 V CA 1.737 64.000 62.300 -0.062 0.000 1.076 367 V CB -0.335 31.460 31.823 -0.045 0.000 0.725 367 V HN 0.703 nan 8.190 nan 0.000 0.467 368 T N -4.533 109.952 114.554 -0.115 0.000 2.958 368 T HA 0.377 4.727 4.350 0.000 0.000 0.256 368 T C 1.575 176.191 174.700 -0.139 0.000 0.983 368 T CA 1.086 63.123 62.100 -0.105 0.000 0.924 368 T CB 1.083 69.907 68.868 -0.074 0.000 1.136 368 T HN 0.873 nan 8.240 nan 0.000 0.506 369 G N 1.416 110.079 108.800 -0.229 0.000 2.205 369 G HA2 -0.278 3.682 3.960 0.000 0.000 0.261 369 G HA3 -0.278 3.682 3.960 0.000 0.000 0.261 369 G C 0.037 174.899 174.900 -0.062 0.000 0.980 369 G CA 0.313 45.229 45.100 -0.306 0.000 0.632 369 G HN 0.722 nan 8.290 nan 0.000 0.533 370 Q N 0.227 120.013 119.800 -0.022 0.000 2.535 370 Q HA 0.563 4.903 4.340 0.000 0.000 0.228 370 Q C 0.121 176.196 176.000 0.125 0.000 1.062 370 Q CA 0.638 56.468 55.803 0.044 0.000 0.967 370 Q CB 0.690 29.429 28.738 0.002 0.000 1.273 370 Q HN 0.283 nan 8.270 nan 0.000 0.554 371 S N -0.076 115.728 115.700 0.173 0.000 2.568 371 S HA 0.209 4.679 4.470 0.000 0.000 0.293 371 S C -1.344 173.460 174.600 0.341 0.000 1.089 371 S CA -0.750 57.655 58.200 0.342 0.000 0.945 371 S CB 0.799 64.205 63.200 0.343 0.000 1.077 371 S HN 0.653 nan 8.310 nan 0.000 0.485 372 W N 6.035 127.542 121.300 0.345 0.000 2.550 372 W HA -0.061 4.599 4.660 0.000 0.000 0.361 372 W C -2.585 173.994 176.519 0.101 0.000 1.014 372 W CA -0.388 57.054 57.345 0.161 0.000 1.069 372 W CB -0.039 29.429 29.460 0.013 0.000 1.115 372 W HN 0.348 nan 8.180 nan 0.000 0.586 373 P HA -0.035 nan 4.420 nan 0.000 0.274 373 P C 0.394 177.508 177.300 -0.309 0.000 1.231 373 P CA 0.245 63.233 63.100 -0.185 0.000 0.790 373 P CB 0.960 32.611 31.700 -0.082 0.000 0.951 374 E N 1.963 122.086 120.200 -0.130 0.000 2.085 374 E HA -0.209 4.141 4.350 0.000 0.000 0.194 374 E C 1.826 178.356 176.600 -0.116 0.000 0.994 374 E CA 2.374 58.719 56.400 -0.091 0.000 0.801 374 E CB -0.794 28.890 29.700 -0.027 0.000 0.743 374 E HN 0.472 nan 8.360 nan 0.000 0.453 375 S N -0.139 115.510 115.700 -0.084 0.000 2.382 375 S HA -0.147 4.323 4.470 0.000 0.000 0.228 375 S C 2.111 176.614 174.600 -0.161 0.000 1.027 375 S CA 1.194 59.386 58.200 -0.013 0.000 0.991 375 S CB -0.556 62.743 63.200 0.166 0.000 0.823 375 S HN 0.339 nan 8.310 nan 0.000 0.469 376 L N 0.540 121.486 121.223 -0.462 0.000 2.217 376 L HA 0.092 4.432 4.340 0.000 0.000 0.211 376 L C 2.403 179.004 176.870 -0.449 0.000 1.107 376 L CA 0.814 55.174 54.840 -0.799 0.000 0.783 376 L CB -0.488 40.663 42.059 -1.513 0.000 0.919 376 L HN 0.333 nan 8.230 nan 0.000 0.442 377 I N -0.612 119.792 120.570 -0.277 0.000 2.226 377 I HA -0.279 3.891 4.170 0.000 0.000 0.245 377 I C 2.659 178.772 176.117 -0.007 0.000 1.100 377 I CA 1.223 62.549 61.300 0.043 0.000 1.374 377 I CB -0.324 37.730 38.000 0.090 0.000 1.057 377 I HN 0.188 nan 8.210 nan 0.000 0.413 378 R N 0.707 121.174 120.500 -0.055 0.000 2.075 378 R HA -0.151 4.189 4.340 0.000 0.000 0.232 378 R C 2.361 178.624 176.300 -0.062 0.000 1.126 378 R CA 1.155 57.234 56.100 -0.036 0.000 0.963 378 R CB -0.304 29.983 30.300 -0.022 0.000 0.858 378 R HN 0.311 nan 8.270 nan 0.000 0.435 379 K N 0.488 120.814 120.400 -0.123 0.000 1.985 379 K HA -0.140 4.180 4.320 0.000 0.000 0.210 379 K C 2.010 178.478 176.600 -0.221 0.000 1.047 379 K CA 2.102 58.276 56.287 -0.189 0.000 0.932 379 K CB -0.049 32.275 32.500 -0.293 0.000 0.716 379 K HN 0.274 nan 8.250 nan 0.000 0.439 380 T N -3.834 110.595 114.554 -0.208 0.000 3.051 380 T HA 0.174 4.524 4.350 0.000 0.000 0.255 380 T C 1.316 175.800 174.700 -0.360 0.000 1.085 380 T CA 0.712 62.664 62.100 -0.247 0.000 1.109 380 T CB 0.336 69.060 68.868 -0.240 0.000 0.921 380 T HN 0.443 nan 8.240 nan 0.000 0.488 381 G N 0.819 109.538 108.800 -0.134 0.000 2.148 381 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 381 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 381 G C -0.314 174.650 174.900 0.107 0.000 0.981 381 G CA 0.229 45.309 45.100 -0.033 0.000 0.670 381 G HN 0.594 nan 8.290 nan 0.000 0.528 382 Y N 1.528 121.916 120.300 0.147 0.000 2.320 382 Y HA 0.613 5.163 4.550 0.000 0.000 0.334 382 Y C 1.153 177.141 175.900 0.147 0.000 1.055 382 Y CA -1.006 57.138 58.100 0.073 0.000 1.143 382 Y CB 1.290 39.720 38.460 -0.049 0.000 1.193 382 Y HN 0.303 nan 8.280 nan 0.000 0.477 383 T N -0.527 114.129 114.554 0.169 0.000 2.943 383 T HA 0.282 4.632 4.350 0.000 0.000 0.284 383 T C 0.882 175.495 174.700 -0.144 0.000 1.015 383 T CA -0.850 61.306 62.100 0.094 0.000 1.042 383 T CB 1.345 70.251 68.868 0.063 0.000 1.055 383 T HN 0.419 nan 8.240 nan 0.000 0.500 384 L N 0.869 122.003 121.223 -0.148 0.000 2.263 384 L HA -0.029 4.311 4.340 0.000 0.000 0.216 384 L C 2.481 179.200 176.870 -0.253 0.000 1.111 384 L CA 2.015 56.665 54.840 -0.317 0.000 0.773 384 L CB -1.136 40.767 42.059 -0.261 0.000 0.906 384 L HN 0.996 nan 8.230 nan 0.000 0.439 385 E N -1.261 118.849 120.200 -0.150 0.000 2.051 385 E HA -0.149 4.201 4.350 0.000 0.000 0.189 385 E C 2.144 178.667 176.600 -0.129 0.000 0.979 385 E CA 1.342 57.673 56.400 -0.115 0.000 0.803 385 E CB -0.349 29.315 29.700 -0.060 0.000 0.761 385 E HN 0.480 nan 8.360 nan 0.000 0.451 386 S N 0.568 116.191 115.700 -0.129 0.000 2.423 386 S HA -0.074 4.396 4.470 0.000 0.000 0.231 386 S C 1.956 176.399 174.600 -0.262 0.000 1.014 386 S CA 0.997 59.108 58.200 -0.149 0.000 0.965 386 S CB -0.486 62.661 63.200 -0.090 0.000 0.785 386 S HN 0.344 nan 8.310 nan 0.000 0.495 387 L N 0.820 121.833 121.223 -0.349 0.000 2.478 387 L HA 0.155 4.495 4.340 0.000 0.000 0.223 387 L C 2.619 179.302 176.870 -0.311 0.000 1.140 387 L CA 0.488 55.074 54.840 -0.423 0.000 0.842 387 L CB -0.405 41.309 42.059 -0.576 0.000 0.953 387 L HN 0.293 nan 8.230 nan 0.000 0.452 388 K N 1.015 121.275 120.400 -0.233 0.000 2.015 388 K HA -0.221 4.099 4.320 0.000 0.000 0.216 388 K C -0.398 176.126 176.600 -0.126 0.000 1.052 388 K CA 2.086 58.274 56.287 -0.165 0.000 0.937 388 K CB -0.898 31.531 32.500 -0.119 0.000 0.719 388 K HN 0.158 nan 8.250 nan 0.000 0.446 389 P HA -0.197 nan 4.420 nan 0.000 0.214 389 P C 1.639 178.887 177.300 -0.087 0.000 1.163 389 P CA 1.253 64.344 63.100 -0.015 0.000 0.889 389 P CB -0.131 31.617 31.700 0.079 0.000 0.790 390 C N -1.308 117.779 119.300 -0.355 0.000 2.425 390 C HA -0.066 4.394 4.460 0.000 0.000 0.277 390 C C 2.496 177.303 174.990 -0.305 0.000 1.280 390 C CA 0.431 58.986 59.018 -0.771 0.000 1.744 390 C CB -2.041 25.056 27.740 -1.072 0.000 1.989 390 C HN 0.082 nan 8.230 nan 0.000 0.491 391 L N 1.006 122.099 121.223 -0.216 0.000 2.083 391 L HA -0.080 4.260 4.340 0.000 0.000 0.209 391 L C 2.431 179.307 176.870 0.010 0.000 1.083 391 L CA 2.080 56.859 54.840 -0.101 0.000 0.752 391 L CB -0.751 41.224 42.059 -0.139 0.000 0.899 391 L HN 0.320 nan 8.230 nan 0.000 0.433 392 M N -1.591 118.012 119.600 0.005 0.000 2.200 392 M HA -0.148 4.332 4.480 0.000 0.000 0.265 392 M C 1.830 178.191 176.300 0.101 0.000 1.066 392 M CA 1.207 56.552 55.300 0.075 0.000 1.127 392 M CB -1.084 31.539 32.600 0.038 0.000 1.379 392 M HN 0.204 nan 8.290 nan 0.000 0.420 393 D N 0.850 121.290 120.400 0.067 0.000 2.097 393 D HA -0.116 4.524 4.640 0.000 0.000 0.195 393 D C 2.089 178.524 176.300 0.225 0.000 0.989 393 D CA 1.100 55.155 54.000 0.092 0.000 0.827 393 D CB -0.203 40.609 40.800 0.020 0.000 0.966 393 D HN 0.180 nan 8.370 nan 0.000 0.456 394 L N 0.405 121.775 121.223 0.246 0.000 2.093 394 L HA -0.160 4.180 4.340 0.000 0.000 0.208 394 L C 2.252 179.274 176.870 0.253 0.000 1.085 394 L CA 1.616 56.591 54.840 0.224 0.000 0.755 394 L CB -0.546 41.558 42.059 0.075 0.000 0.904 394 L HN 0.076 nan 8.230 nan 0.000 0.435 395 H N -1.133 118.020 119.070 0.138 0.000 2.321 395 H HA -0.139 4.417 4.556 0.000 0.000 0.300 395 H C 2.149 177.572 175.328 0.158 0.000 1.087 395 H CA 1.776 57.925 56.048 0.167 0.000 1.319 395 H CB 0.079 29.902 29.762 0.101 0.000 1.379 395 H HN 0.287 nan 8.280 nan 0.000 0.501 396 Q N -0.281 119.547 119.800 0.047 0.000 2.096 396 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 396 Q C 2.403 178.441 176.000 0.064 0.000 0.982 396 Q CA 1.926 57.718 55.803 -0.019 0.000 0.850 396 Q CB -0.789 27.962 28.738 0.021 0.000 0.901 396 Q HN 0.516 nan 8.270 nan 0.000 0.422 397 T N 0.664 115.312 114.554 0.157 0.000 2.746 397 T HA -0.153 4.197 4.350 0.000 0.000 0.267 397 T C 1.524 176.350 174.700 0.209 0.000 1.039 397 T CA 1.165 63.378 62.100 0.189 0.000 1.142 397 T CB -0.392 68.614 68.868 0.230 0.000 0.866 397 T HN 0.245 nan 8.240 nan 0.000 0.444 398 Y N 1.740 122.080 120.300 0.068 0.000 2.165 398 Y HA -0.042 4.508 4.550 -0.000 0.000 0.286 398 Y C 2.052 178.005 175.900 0.088 0.000 1.155 398 Y CA 0.719 58.884 58.100 0.109 0.000 1.164 398 Y CB -0.886 37.677 38.460 0.171 0.000 0.978 398 Y HN 0.177 nan 8.280 nan 0.000 0.513 399 L N -0.205 121.055 121.223 0.062 0.000 2.056 399 L HA -0.218 4.122 4.340 0.000 0.000 0.207 399 L C 2.202 179.077 176.870 0.009 0.000 1.078 399 L CA 1.631 56.424 54.840 -0.078 0.000 0.749 399 L CB -0.381 41.559 42.059 -0.200 0.000 0.901 399 L HN 0.042 nan 8.230 nan 0.000 0.433 400 K N -0.284 120.150 120.400 0.058 0.000 2.444 400 K HA 0.112 4.432 4.320 0.000 0.000 0.193 400 K C 2.031 178.713 176.600 0.138 0.000 1.024 400 K CA 0.515 56.849 56.287 0.078 0.000 1.077 400 K CB 0.114 32.657 32.500 0.071 0.000 0.833 400 K HN 0.208 nan 8.250 nan 0.000 0.517 401 A N 2.803 125.732 122.820 0.181 0.000 1.892 401 A HA -0.140 4.181 4.320 0.000 0.000 0.218 401 A C -0.542 177.163 177.584 0.201 0.000 1.188 401 A CA 1.403 53.570 52.037 0.217 0.000 0.631 401 A CB -1.434 17.745 19.000 0.298 0.000 0.822 401 A HN 0.149 nan 8.150 nan 0.000 0.447 402 P HA -0.107 nan 4.420 nan 0.000 0.221 402 P C 0.957 178.326 177.300 0.114 0.000 1.145 402 P CA 1.278 64.455 63.100 0.129 0.000 0.795 402 P CB 0.001 31.756 31.700 0.092 0.000 0.775 403 Q N -2.856 117.010 119.800 0.110 0.000 2.356 403 Q HA 0.035 4.375 4.340 0.000 0.000 0.205 403 Q C 0.721 176.776 176.000 0.092 0.000 0.901 403 Q CA 0.043 55.894 55.803 0.080 0.000 0.938 403 Q CB -0.560 28.205 28.738 0.046 0.000 1.081 403 Q HN 0.379 nan 8.270 nan 0.000 0.517 404 H N -0.268 118.835 119.070 0.054 0.000 2.972 404 H HA 0.055 4.611 4.556 0.000 0.000 0.343 404 H C 0.954 176.311 175.328 0.048 0.000 1.054 404 H CA 0.746 56.825 56.048 0.051 0.000 1.412 404 H CB 1.157 30.953 29.762 0.056 0.000 1.385 404 H HN 0.255 nan 8.280 nan 0.000 0.600 405 A N 5.155 127.999 122.820 0.040 0.000 1.940 405 A HA -0.145 4.175 4.320 0.000 0.000 0.219 405 A C 0.835 178.569 177.584 0.250 0.000 1.176 405 A CA 1.089 53.199 52.037 0.121 0.000 0.631 405 A CB 0.017 19.036 19.000 0.032 0.000 0.814 405 A HN 0.647 nan 8.150 nan 0.000 0.446 406 Q N -0.239 119.860 119.800 0.497 0.000 2.278 406 Q HA 0.415 4.755 4.340 0.000 0.000 0.257 406 Q C -0.264 175.806 176.000 0.118 0.000 0.928 406 Q CA -0.174 55.764 55.803 0.225 0.000 0.932 406 Q CB 1.487 30.295 28.738 0.117 0.000 1.221 406 Q HN 0.442 nan 8.270 nan 0.000 0.434 407 Q N 0.443 120.307 119.800 0.106 0.000 2.164 407 Q HA 0.185 4.525 4.340 0.000 0.000 0.226 407 Q C 0.997 177.059 176.000 0.102 0.000 0.813 407 Q CA 0.070 55.936 55.803 0.105 0.000 0.978 407 Q CB 0.861 29.666 28.738 0.111 0.000 1.149 407 Q HN 0.481 nan 8.270 nan 0.000 0.489 408 S N 0.948 116.700 115.700 0.087 0.000 2.399 408 S HA -0.045 4.425 4.470 0.000 0.000 0.231 408 S C 1.910 176.577 174.600 0.112 0.000 1.022 408 S CA 0.879 59.133 58.200 0.090 0.000 0.983 408 S CB -0.007 63.240 63.200 0.078 0.000 0.803 408 S HN 0.336 nan 8.310 nan 0.000 0.480 409 I N 0.997 121.633 120.570 0.110 0.000 2.233 409 I HA -0.137 4.033 4.170 0.000 0.000 0.243 409 I C 2.669 179.022 176.117 0.394 0.000 1.093 409 I CA 0.973 62.391 61.300 0.197 0.000 1.380 409 I CB -0.301 37.710 38.000 0.018 0.000 1.067 409 I HN 0.163 nan 8.210 nan 0.000 0.413 410 R N 0.676 121.391 120.500 0.358 0.000 2.096 410 R HA -0.192 4.148 4.340 0.000 0.000 0.240 410 R C 2.243 178.684 176.300 0.235 0.000 1.139 410 R CA 1.431 57.756 56.100 0.374 0.000 0.952 410 R CB -0.298 30.164 30.300 0.270 0.000 0.854 410 R HN 0.354 nan 8.270 nan 0.000 0.436 411 E N 0.657 120.963 120.200 0.176 0.000 2.077 411 E HA -0.208 4.142 4.350 0.000 0.000 0.193 411 E C 1.832 178.501 176.600 0.114 0.000 0.989 411 E CA 1.061 57.534 56.400 0.122 0.000 0.800 411 E CB -0.150 29.607 29.700 0.095 0.000 0.746 411 E HN 0.344 nan 8.360 nan 0.000 0.452 412 K N 0.096 120.571 120.400 0.125 0.000 2.057 412 K HA -0.147 4.173 4.320 0.000 0.000 0.207 412 K C 1.368 177.965 176.600 -0.006 0.000 1.049 412 K CA 1.088 57.401 56.287 0.043 0.000 0.931 412 K CB -0.170 32.314 32.500 -0.028 0.000 0.714 412 K HN 0.095 nan 8.250 nan 0.000 0.440 413 Y N 0.930 121.255 120.300 0.041 0.000 2.462 413 Y HA 0.124 4.674 4.550 -0.000 0.000 0.293 413 Y C 1.389 177.293 175.900 0.007 0.000 1.195 413 Y CA 0.286 58.390 58.100 0.005 0.000 1.276 413 Y CB 0.462 38.884 38.460 -0.063 0.000 1.082 413 Y HN 0.038 nan 8.280 nan 0.000 0.514 414 K N -0.209 120.267 120.400 0.127 0.000 2.314 414 K HA -0.045 4.275 4.320 0.000 0.000 0.198 414 K C 0.799 177.440 176.600 0.068 0.000 1.045 414 K CA -0.020 56.313 56.287 0.076 0.000 0.988 414 K CB 0.112 32.649 32.500 0.061 0.000 0.783 414 K HN 0.120 nan 8.250 nan 0.000 0.484 415 N N 0.850 119.598 118.700 0.082 0.000 2.441 415 N HA -0.081 4.659 4.740 0.000 0.000 0.251 415 N C 0.924 176.423 175.510 -0.018 0.000 1.242 415 N CA 0.393 53.462 53.050 0.032 0.000 0.898 415 N CB 1.177 39.688 38.487 0.039 0.000 1.100 415 N HN 0.089 nan 8.380 nan 0.000 0.443 416 S N 2.935 118.591 115.700 -0.074 0.000 2.399 416 S HA -0.203 4.267 4.470 0.000 0.000 0.231 416 S C 1.742 176.165 174.600 -0.294 0.000 1.022 416 S CA 1.261 59.383 58.200 -0.129 0.000 0.983 416 S CB -0.138 63.002 63.200 -0.099 0.000 0.803 416 S HN 0.755 nan 8.310 nan 0.000 0.480 417 K N 0.668 120.862 120.400 -0.343 0.000 2.074 417 K HA -0.147 4.173 4.320 0.000 0.000 0.209 417 K C 0.553 176.702 176.600 -0.752 0.000 1.048 417 K CA 1.548 57.492 56.287 -0.571 0.000 0.926 417 K CB -0.340 31.754 32.500 -0.677 0.000 0.713 417 K HN 0.562 nan 8.250 nan 0.000 0.444 418 Y N 0.343 120.486 120.300 -0.261 0.000 2.683 418 Y HA 0.202 4.752 4.550 -0.000 0.000 0.297 418 Y C -0.592 175.323 175.900 0.026 0.000 1.147 418 Y CA -0.296 57.740 58.100 -0.107 0.000 1.274 418 Y CB -0.510 37.870 38.460 -0.132 0.000 1.143 418 Y HN 0.219 nan 8.280 nan 0.000 0.527 419 H N -1.445 117.676 119.070 0.085 0.000 2.731 419 H HA -0.208 4.348 4.556 0.000 0.000 0.305 419 H C 1.767 177.133 175.328 0.063 0.000 1.132 419 H CA 0.719 56.802 56.048 0.058 0.000 1.148 419 H CB -1.512 28.282 29.762 0.052 0.000 1.379 419 H HN 0.603 nan 8.280 nan 0.000 0.398 420 G N -0.479 108.400 108.800 0.131 0.000 2.269 420 G HA2 -0.379 3.581 3.960 0.000 0.000 0.277 420 G HA3 -0.379 3.581 3.960 0.000 0.000 0.277 420 G C 1.304 176.239 174.900 0.059 0.000 1.008 420 G CA 1.204 46.357 45.100 0.087 0.000 0.774 420 G HN 1.159 nan 8.290 nan 0.000 0.511 421 V N -1.386 118.579 119.914 0.083 0.000 2.867 421 V HA -0.085 4.035 4.120 0.000 0.000 0.260 421 V C 2.676 178.635 176.094 -0.226 0.000 1.099 421 V CA 2.596 64.888 62.300 -0.014 0.000 1.122 421 V CB -0.618 31.229 31.823 0.039 0.000 0.708 421 V HN 1.206 nan 8.190 nan 0.000 0.490 422 S N 0.303 115.801 115.700 -0.337 0.000 2.481 422 S HA 0.079 4.550 4.470 0.000 0.000 0.231 422 S C 1.719 176.219 174.600 -0.167 0.000 0.996 422 S CA 1.214 59.085 58.200 -0.548 0.000 0.942 422 S CB -0.641 62.277 63.200 -0.470 0.000 0.768 422 S HN 0.609 nan 8.310 nan 0.000 0.520 423 L N 0.701 121.883 121.223 -0.069 0.000 2.492 423 L HA 0.320 4.660 4.340 0.000 0.000 0.223 423 L C 0.667 177.537 176.870 -0.001 0.000 1.132 423 L CA -0.010 54.823 54.840 -0.012 0.000 0.850 423 L CB -0.325 41.738 42.059 0.005 0.000 0.966 423 L HN 0.267 nan 8.230 nan 0.000 0.454 424 L N 0.253 121.477 121.223 0.000 0.000 2.467 424 L HA 0.010 4.350 4.340 0.000 0.000 0.270 424 L C 0.072 176.954 176.870 0.019 0.000 1.205 424 L CA -0.036 54.818 54.840 0.023 0.000 0.828 424 L CB 0.243 42.334 42.059 0.052 0.000 1.101 424 L HN 0.151 nan 8.230 nan 0.000 0.479 425 N N 2.498 121.191 118.700 -0.011 0.000 2.444 425 N HA 0.252 4.992 4.740 0.000 0.000 0.271 425 N C -2.366 173.065 175.510 -0.131 0.000 1.069 425 N CA -1.049 51.962 53.050 -0.065 0.000 0.965 425 N CB 0.492 38.951 38.487 -0.046 0.000 1.092 425 N HN 0.387 nan 8.380 nan 0.000 0.476 426 P HA 0.121 nan 4.420 nan 0.000 0.269 426 P C -2.522 174.691 177.300 -0.145 0.000 1.215 426 P CA -0.950 61.802 63.100 -0.580 0.000 0.780 426 P CB -0.166 30.911 31.700 -1.039 0.000 0.898 427 P HA 0.036 nan 4.420 nan 0.000 0.269 427 P C 0.269 177.699 177.300 0.217 0.000 1.215 427 P CA 0.221 63.404 63.100 0.139 0.000 0.780 427 P CB 0.720 32.567 31.700 0.245 0.000 0.898 428 E N -0.060 120.240 120.200 0.166 0.000 2.102 428 E HA 0.032 4.382 4.350 0.000 0.000 0.190 428 E C 0.649 177.396 176.600 0.246 0.000 0.971 428 E CA 1.005 57.499 56.400 0.157 0.000 0.821 428 E CB -0.664 29.086 29.700 0.083 0.000 0.777 428 E HN 0.603 nan 8.360 nan 0.000 0.460 429 T N -2.068 112.598 114.554 0.187 0.000 2.906 429 T HA 0.589 4.939 4.350 0.000 0.000 0.295 429 T C 0.411 175.112 174.700 0.002 0.000 1.075 429 T CA -0.808 61.366 62.100 0.122 0.000 1.005 429 T CB 1.284 70.206 68.868 0.091 0.000 1.136 429 T HN -0.011 nan 8.240 nan 0.000 0.498 430 L N 0.274 121.408 121.223 -0.149 0.000 2.701 430 L HA 0.385 4.725 4.340 0.000 0.000 0.238 430 L C 0.431 177.134 176.870 -0.279 0.000 1.106 430 L CA -0.294 54.328 54.840 -0.363 0.000 0.898 430 L CB -0.326 41.496 42.059 -0.395 0.000 1.188 430 L HN 0.881 nan 8.230 nan 0.000 0.508 431 N N 0.851 119.487 118.700 -0.106 0.000 2.727 431 N HA -0.163 4.577 4.740 0.000 0.000 0.251 431 N C -0.563 174.904 175.510 -0.071 0.000 1.040 431 N CA -0.075 52.944 53.050 -0.053 0.000 0.712 431 N CB -0.482 38.002 38.487 -0.006 0.000 0.912 431 N HN 0.067 nan 8.380 nan 0.000 0.545 432 L N 0.000 121.178 121.223 -0.075 0.000 2.949 432 L HA 0.000 4.340 4.340 0.000 0.000 0.249 432 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 432 L CB 0.000 41.996 42.059 -0.105 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502