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 3ikr_1_C DATA FIRST_RESID 204 DATA SEQUENCE VASLRQQVEA LQGQVQHLQA AFSQYKKVEL FPNGQSVGEK IFKTAGFVKP DATA SEQUENCE FTEAQLLcTQ AGGQLASPRS AAENAALQQL VVAKNEAAFL SMTDSKTEGK DATA SEQUENCE FTYPTGESLV YSNWAPGEPN DDGGSEDcVE IFTNGKWNDR AcGEKRLVVc DATA SEQUENCE EF 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 204 V HA 0.000 nan 4.120 nan 0.000 0.244 204 V C 0.000 176.092 176.094 -0.003 0.000 1.182 204 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 204 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 205 A N 1.120 123.938 122.820 -0.003 0.000 1.902 205 A HA -0.149 4.172 4.320 0.002 0.000 0.217 205 A C 2.339 179.921 177.584 -0.003 0.000 1.181 205 A CA 3.089 55.124 52.037 -0.003 0.000 0.623 205 A CB -0.734 18.265 19.000 -0.003 0.000 0.818 205 A HN 1.042 nan 8.150 nan 0.000 0.443 206 S N -0.112 115.586 115.700 -0.004 0.000 2.355 206 S HA -0.138 4.333 4.470 0.002 0.000 0.222 206 S C 1.868 176.465 174.600 -0.004 0.000 1.031 206 S CA 1.346 59.544 58.200 -0.004 0.000 0.993 206 S CB -0.820 62.378 63.200 -0.004 0.000 0.859 206 S HN 0.465 nan 8.310 nan 0.000 0.453 207 L N 1.907 123.127 121.223 -0.004 0.000 2.127 207 L HA -0.005 4.336 4.340 0.002 0.000 0.211 207 L C 2.699 179.567 176.870 -0.004 0.000 1.089 207 L CA 1.631 56.468 54.840 -0.004 0.000 0.757 207 L CB -0.729 41.328 42.059 -0.004 0.000 0.899 207 L HN 0.200 nan 8.230 nan 0.000 0.434 208 R N -0.312 120.186 120.500 -0.004 0.000 2.075 208 R HA -0.194 4.147 4.340 0.002 0.000 0.232 208 R C 2.265 178.563 176.300 -0.003 0.000 1.126 208 R CA 1.980 58.078 56.100 -0.003 0.000 0.963 208 R CB -0.441 29.858 30.300 -0.003 0.000 0.858 208 R HN 0.691 nan 8.270 nan 0.000 0.435 209 Q N 0.044 119.842 119.800 -0.004 0.000 2.123 209 Q HA -0.136 4.205 4.340 0.002 0.000 0.199 209 Q C 1.880 177.877 176.000 -0.005 0.000 0.966 209 Q CA 1.288 57.089 55.803 -0.004 0.000 0.845 209 Q CB 0.135 28.870 28.738 -0.005 0.000 0.907 209 Q HN 0.423 nan 8.270 nan 0.000 0.439 210 Q N -0.631 119.166 119.800 -0.005 0.000 2.123 210 Q HA -0.082 4.259 4.340 0.002 0.000 0.199 210 Q C 2.127 178.123 176.000 -0.005 0.000 0.966 210 Q CA 1.321 57.120 55.803 -0.006 0.000 0.845 210 Q CB 0.283 29.017 28.738 -0.006 0.000 0.907 210 Q HN 0.245 nan 8.270 nan 0.000 0.439 211 V N 1.056 120.968 119.914 -0.004 0.000 2.427 211 V HA -0.257 3.864 4.120 0.002 0.000 0.248 211 V C 2.085 178.178 176.094 -0.002 0.000 1.051 211 V CA 2.017 64.315 62.300 -0.004 0.000 1.048 211 V CB -0.405 31.416 31.823 -0.003 0.000 0.666 211 V HN 0.395 nan 8.190 nan 0.000 0.456 212 E N 0.153 120.351 120.200 -0.002 0.000 2.150 212 E HA -0.165 4.186 4.350 0.002 0.000 0.193 212 E C 2.189 178.788 176.600 -0.001 0.000 0.985 212 E CA 1.159 57.559 56.400 -0.001 0.000 0.814 212 E CB -0.186 29.514 29.700 -0.001 0.000 0.752 212 E HN 0.581 nan 8.360 nan 0.000 0.466 213 A N 0.736 123.554 122.820 -0.003 0.000 1.897 213 A HA -0.113 4.208 4.320 0.002 0.000 0.215 213 A C 2.083 179.665 177.584 -0.003 0.000 1.181 213 A CA 1.014 53.048 52.037 -0.005 0.000 0.620 213 A CB -0.570 18.425 19.000 -0.009 0.000 0.821 213 A HN 0.373 nan 8.150 nan 0.000 0.443 214 L N -0.000 121.221 121.223 -0.003 0.000 2.046 214 L HA -0.194 4.147 4.340 0.002 0.000 0.208 214 L C 2.445 179.318 176.870 0.004 0.000 1.077 214 L CA 2.266 57.106 54.840 -0.001 0.000 0.747 214 L CB -0.818 41.239 42.059 -0.004 0.000 0.896 214 L HN 0.504 nan 8.230 nan 0.000 0.432 215 Q N -0.752 119.050 119.800 0.005 0.000 2.096 215 Q HA -0.174 4.167 4.340 0.002 0.000 0.204 215 Q C 2.084 178.095 176.000 0.018 0.000 0.982 215 Q CA 1.528 57.336 55.803 0.009 0.000 0.850 215 Q CB -0.623 28.119 28.738 0.007 0.000 0.901 215 Q HN 0.705 nan 8.270 nan 0.000 0.422 216 G N 0.484 109.294 108.800 0.018 0.000 2.422 216 G HA2 -0.277 3.684 3.960 0.002 0.000 0.218 216 G HA3 -0.277 3.684 3.960 0.002 0.000 0.218 216 G C 1.210 176.140 174.900 0.050 0.000 1.146 216 G CA 0.574 45.690 45.100 0.028 0.000 0.769 216 G HN 0.305 nan 8.290 nan 0.000 0.547 217 Q N -0.294 119.528 119.800 0.036 0.000 2.079 217 Q HA -0.032 4.309 4.340 0.002 0.000 0.200 217 Q C 2.844 178.892 176.000 0.080 0.000 0.974 217 Q CA 1.225 57.060 55.803 0.055 0.000 0.840 217 Q CB -0.188 28.563 28.738 0.022 0.000 0.898 217 Q HN 0.389 nan 8.270 nan 0.000 0.430 218 V N 1.112 121.051 119.914 0.042 0.000 2.358 218 V HA -0.244 3.877 4.120 0.002 0.000 0.246 218 V C 2.223 178.338 176.094 0.035 0.000 1.047 218 V CA 1.500 63.815 62.300 0.025 0.000 1.035 218 V CB -0.468 31.358 31.823 0.005 0.000 0.658 218 V HN 0.345 nan 8.190 nan 0.000 0.452 219 Q N -0.374 119.455 119.800 0.048 0.000 2.124 219 Q HA -0.226 4.115 4.340 0.002 0.000 0.202 219 Q C 2.162 178.199 176.000 0.062 0.000 0.977 219 Q CA 2.152 57.983 55.803 0.047 0.000 0.850 219 Q CB -0.710 28.056 28.738 0.046 0.000 0.901 219 Q HN 0.871 nan 8.270 nan 0.000 0.429 220 H N 0.637 119.714 119.070 0.011 0.000 2.321 220 H HA -0.021 4.536 4.556 0.002 0.000 0.300 220 H C 1.979 177.324 175.328 0.027 0.000 1.087 220 H CA 1.470 57.528 56.048 0.017 0.000 1.319 220 H CB -0.233 29.535 29.762 0.009 0.000 1.379 220 H HN 0.113 nan 8.280 nan 0.000 0.501 221 L N 0.065 121.255 121.223 -0.055 0.000 2.046 221 L HA -0.205 4.136 4.340 0.002 0.000 0.208 221 L C 2.655 179.500 176.870 -0.042 0.000 1.077 221 L CA 1.546 56.331 54.840 -0.091 0.000 0.747 221 L CB -0.447 41.598 42.059 -0.024 0.000 0.896 221 L HN 0.473 nan 8.230 nan 0.000 0.432 222 Q N -0.520 119.274 119.800 -0.009 0.000 2.084 222 Q HA -0.206 4.135 4.340 0.002 0.000 0.202 222 Q C 2.394 178.420 176.000 0.043 0.000 0.978 222 Q CA 1.642 57.473 55.803 0.047 0.000 0.844 222 Q CB -0.214 28.544 28.738 0.033 0.000 0.898 222 Q HN 0.577 nan 8.270 nan 0.000 0.426 223 A N 0.937 123.740 122.820 -0.028 0.000 1.897 223 A HA -0.027 4.295 4.320 0.002 0.000 0.215 223 A C 2.273 179.817 177.584 -0.067 0.000 1.181 223 A CA 1.403 53.415 52.037 -0.042 0.000 0.620 223 A CB -0.637 18.332 19.000 -0.051 0.000 0.821 223 A HN 0.377 nan 8.150 nan 0.000 0.443 224 A N -1.254 121.467 122.820 -0.165 0.000 1.898 224 A HA 0.005 4.326 4.320 0.002 0.000 0.216 224 A C 2.024 179.622 177.584 0.024 0.000 1.181 224 A CA 1.547 53.505 52.037 -0.131 0.000 0.620 224 A CB -0.684 18.136 19.000 -0.299 0.000 0.819 224 A HN 0.606 nan 8.150 nan 0.000 0.442 225 F N 0.833 120.725 119.950 -0.096 0.000 2.134 225 F HA -0.108 4.420 4.527 0.002 0.000 0.299 225 F C 2.695 178.530 175.800 0.057 0.000 1.097 225 F CA 1.528 59.504 58.000 -0.040 0.000 1.264 225 F CB -0.560 38.396 39.000 -0.074 0.000 1.001 225 F HN 0.234 nan 8.300 nan 0.000 0.479 226 S N -0.384 115.288 115.700 -0.046 0.000 2.370 226 S HA -0.292 4.179 4.470 0.002 0.000 0.226 226 S C 2.188 176.714 174.600 -0.122 0.000 1.033 226 S CA 1.686 59.813 58.200 -0.120 0.000 1.011 226 S CB -0.594 62.592 63.200 -0.023 0.000 0.852 226 S HN 0.692 nan 8.310 nan 0.000 0.457 227 Q N -0.951 118.813 119.800 -0.060 0.000 2.050 227 Q HA -0.199 4.143 4.340 0.002 0.000 0.202 227 Q C 2.015 177.991 176.000 -0.040 0.000 0.980 227 Q CA 1.848 57.625 55.803 -0.043 0.000 0.840 227 Q CB -0.450 28.279 28.738 -0.015 0.000 0.898 227 Q HN 0.802 nan 8.270 nan 0.000 0.424 228 Y N 1.206 121.407 120.300 -0.165 0.000 2.207 228 Y HA -0.190 4.361 4.550 0.001 0.000 0.287 228 Y C 1.757 177.521 175.900 -0.227 0.000 1.156 228 Y CA 1.837 59.841 58.100 -0.159 0.000 1.182 228 Y CB 0.002 38.393 38.460 -0.116 0.000 0.979 228 Y HN 0.012 nan 8.280 nan 0.000 0.521 229 K N 0.359 120.623 120.400 -0.226 0.000 2.057 229 K HA -0.174 4.147 4.320 0.002 0.000 0.207 229 K C 2.080 178.540 176.600 -0.233 0.000 1.049 229 K CA 1.849 57.950 56.287 -0.310 0.000 0.931 229 K CB -0.164 32.111 32.500 -0.376 0.000 0.714 229 K HN 0.339 nan 8.250 nan 0.000 0.440 230 K N 0.647 120.945 120.400 -0.170 0.000 2.057 230 K HA -0.110 4.211 4.320 0.002 0.000 0.207 230 K C 2.138 178.682 176.600 -0.093 0.000 1.049 230 K CA 1.235 57.458 56.287 -0.108 0.000 0.931 230 K CB -0.166 32.278 32.500 -0.093 0.000 0.714 230 K HN -0.049 nan 8.250 nan 0.000 0.440 231 V N 1.654 121.482 119.914 -0.143 0.000 2.295 231 V HA -0.251 3.870 4.120 0.002 0.000 0.246 231 V C 2.414 178.427 176.094 -0.135 0.000 1.049 231 V CA 2.152 64.385 62.300 -0.111 0.000 1.024 231 V CB -0.485 31.251 31.823 -0.145 0.000 0.648 231 V HN 0.375 nan 8.190 nan 0.000 0.447 232 E N 0.949 120.951 120.200 -0.331 0.000 2.058 232 E HA -0.227 4.124 4.350 0.002 0.000 0.194 232 E C 1.950 178.464 176.600 -0.143 0.000 0.997 232 E CA 1.792 58.001 56.400 -0.318 0.000 0.801 232 E CB -0.597 28.807 29.700 -0.493 0.000 0.746 232 E HN 0.571 nan 8.360 nan 0.000 0.450 233 L N -0.433 120.733 121.223 -0.094 0.000 2.275 233 L HA -0.004 4.337 4.340 0.002 0.000 0.215 233 L C 0.860 177.753 176.870 0.039 0.000 1.119 233 L CA -0.013 54.815 54.840 -0.021 0.000 0.790 233 L CB -0.337 41.719 42.059 -0.004 0.000 0.919 233 L HN 0.117 nan 8.230 nan 0.000 0.443 234 F N 3.197 123.095 119.950 -0.086 0.000 2.424 234 F HA 0.285 4.812 4.527 0.001 0.000 0.356 234 F C -1.603 174.163 175.800 -0.057 0.000 1.110 234 F CA -2.418 55.545 58.000 -0.062 0.000 1.161 234 F CB 0.806 39.769 39.000 -0.063 0.000 1.115 234 F HN -0.176 nan 8.300 nan 0.000 0.507 235 P HA 0.174 nan 4.420 nan 0.000 0.290 235 P C -0.508 176.634 177.300 -0.264 0.000 1.447 235 P CA 0.187 62.886 63.100 -0.669 0.000 1.127 235 P CB 0.483 31.571 31.700 -1.019 0.000 1.555 236 N N 0.227 118.818 118.700 -0.181 0.000 2.236 236 N HA 0.144 4.885 4.740 0.002 0.000 0.196 236 N C 0.902 176.394 175.510 -0.029 0.000 1.114 236 N CA 0.326 53.316 53.050 -0.099 0.000 0.859 236 N CB 1.167 39.595 38.487 -0.099 0.000 0.982 236 N HN 0.181 nan 8.380 nan 0.000 0.493 237 G N -0.197 108.598 108.800 -0.008 0.000 2.537 237 G HA2 0.583 4.544 3.960 0.002 0.000 0.308 237 G HA3 0.583 4.544 3.960 0.002 0.000 0.308 237 G C -0.993 173.950 174.900 0.072 0.000 1.237 237 G CA -0.204 44.925 45.100 0.048 0.000 0.968 237 G HN -0.155 nan 8.290 nan 0.000 0.481 238 Q N -0.079 119.795 119.800 0.123 0.000 2.271 238 Q HA 0.427 4.769 4.340 0.002 0.000 0.268 238 Q C -1.079 174.996 176.000 0.125 0.000 1.021 238 Q CA -0.568 55.315 55.803 0.133 0.000 0.802 238 Q CB 2.056 30.902 28.738 0.181 0.000 1.282 238 Q HN 0.556 nan 8.270 nan 0.000 0.431 239 S N 1.463 117.205 115.700 0.070 0.000 2.462 239 S HA 0.696 5.167 4.470 0.002 0.000 0.294 239 S C -1.018 173.601 174.600 0.032 0.000 1.144 239 S CA -0.499 57.718 58.200 0.029 0.000 1.088 239 S CB 1.016 64.223 63.200 0.012 0.000 1.009 239 S HN 0.395 nan 8.310 nan 0.000 0.484 240 V N 6.278 126.190 119.914 -0.003 0.000 2.577 240 V HA 0.672 4.794 4.120 0.002 0.000 0.294 240 V C 0.544 176.619 176.094 -0.032 0.000 1.052 240 V CA 0.788 63.092 62.300 0.007 0.000 0.891 240 V CB 0.423 32.283 31.823 0.061 0.000 1.017 240 V HN 1.497 nan 8.190 nan 0.000 0.436 241 G N 6.157 114.946 108.800 -0.018 0.000 2.556 241 G HA2 -0.276 3.685 3.960 0.002 0.000 0.283 241 G HA3 -0.276 3.685 3.960 0.002 0.000 0.283 241 G C 0.383 175.266 174.900 -0.029 0.000 1.177 241 G CA 0.762 45.847 45.100 -0.025 0.000 0.978 241 G HN 0.908 nan 8.290 nan 0.000 0.554 242 E N 0.771 120.946 120.200 -0.041 0.000 2.474 242 E HA 0.175 4.526 4.350 0.002 0.000 0.195 242 E C 0.995 177.559 176.600 -0.061 0.000 1.039 242 E CA 0.178 56.558 56.400 -0.034 0.000 0.881 242 E CB 0.468 30.153 29.700 -0.026 0.000 0.970 242 E HN 0.452 nan 8.360 nan 0.000 0.486 243 K N 1.602 121.932 120.400 -0.117 0.000 2.110 243 K HA 0.410 4.731 4.320 0.002 0.000 0.263 243 K C -0.874 175.582 176.600 -0.239 0.000 0.975 243 K CA -0.343 55.815 56.287 -0.216 0.000 0.895 243 K CB 0.899 33.186 32.500 -0.355 0.000 1.060 243 K HN -0.094 nan 8.250 nan 0.000 0.448 244 I N 4.224 124.655 120.570 -0.232 0.000 2.447 244 I HA 0.279 4.450 4.170 0.002 0.000 0.287 244 I C -1.099 174.936 176.117 -0.138 0.000 1.023 244 I CA -0.863 60.367 61.300 -0.117 0.000 1.083 244 I CB 1.235 39.266 38.000 0.051 0.000 1.245 244 I HN 0.491 nan 8.210 nan 0.000 0.434 245 F N 5.349 125.341 119.950 0.069 0.000 2.404 245 F HA 0.547 5.075 4.527 0.002 0.000 0.339 245 F C 0.265 176.110 175.800 0.075 0.000 1.105 245 F CA -0.584 57.443 58.000 0.045 0.000 1.087 245 F CB 1.382 40.385 39.000 0.006 0.000 1.143 245 F HN 0.271 nan 8.300 nan 0.000 0.491 246 K N 1.443 122.021 120.400 0.298 0.000 2.535 246 K HA 0.368 4.690 4.320 0.002 0.000 0.250 246 K C -0.966 175.699 176.600 0.109 0.000 0.948 246 K CA -0.486 55.916 56.287 0.193 0.000 0.796 246 K CB 1.934 34.571 32.500 0.230 0.000 1.216 246 K HN 0.680 nan 8.250 nan 0.000 0.432 247 T N 1.720 116.284 114.554 0.016 0.000 2.909 247 T HA 0.452 4.803 4.350 0.002 0.000 0.286 247 T C 0.916 175.530 174.700 -0.144 0.000 1.002 247 T CA 0.004 62.060 62.100 -0.072 0.000 1.074 247 T CB 1.311 70.124 68.868 -0.092 0.000 0.984 247 T HN 0.651 nan 8.240 nan 0.000 0.495 248 A N 2.326 124.963 122.820 -0.305 0.000 2.169 248 A HA 0.445 4.766 4.320 0.002 0.000 0.212 248 A C 1.845 179.120 177.584 -0.515 0.000 1.153 248 A CA 0.928 52.652 52.037 -0.521 0.000 0.756 248 A CB -0.881 17.467 19.000 -1.085 0.000 0.813 248 A HN 1.856 nan 8.150 nan 0.000 0.471 249 G N -1.896 106.691 108.800 -0.354 0.000 2.179 249 G HA2 -0.237 3.724 3.960 0.002 0.000 0.260 249 G HA3 -0.237 3.724 3.960 0.002 0.000 0.260 249 G C 0.052 174.933 174.900 -0.031 0.000 0.977 249 G CA 0.588 45.597 45.100 -0.151 0.000 0.641 249 G HN 1.403 nan 8.290 nan 0.000 0.533 250 F N -1.164 118.789 119.950 0.007 0.000 2.664 250 F HA 0.844 5.372 4.527 0.002 0.000 0.317 250 F C -0.073 175.737 175.800 0.018 0.000 1.108 250 F CA -1.765 56.241 58.000 0.009 0.000 0.957 250 F CB 1.011 40.018 39.000 0.012 0.000 1.365 250 F HN 0.602 nan 8.300 nan 0.000 0.475 251 V N -0.178 119.955 119.914 0.365 0.000 2.612 251 V HA 0.867 4.988 4.120 0.002 0.000 0.301 251 V C -0.788 175.488 176.094 0.304 0.000 1.046 251 V CA -0.705 61.743 62.300 0.245 0.000 0.946 251 V CB 1.515 33.413 31.823 0.126 0.000 1.003 251 V HN 0.869 nan 8.190 nan 0.000 0.459 252 K N 2.659 123.223 120.400 0.273 0.000 2.556 252 K HA 0.592 4.913 4.320 0.002 0.000 0.274 252 K C -3.108 173.676 176.600 0.306 0.000 0.966 252 K CA -1.778 54.660 56.287 0.250 0.000 0.865 252 K CB 2.420 35.075 32.500 0.259 0.000 1.444 252 K HN 0.432 nan 8.250 nan 0.000 0.433 253 P HA 0.165 nan 4.420 nan 0.000 0.274 253 P C 0.637 178.033 177.300 0.160 0.000 1.246 253 P CA -0.423 62.850 63.100 0.288 0.000 0.795 253 P CB 0.350 32.149 31.700 0.166 0.000 1.006 254 F N 1.479 121.278 119.950 -0.252 0.000 2.063 254 F HA -0.300 4.229 4.527 0.002 0.000 0.298 254 F C 2.048 177.692 175.800 -0.259 0.000 1.109 254 F CA 2.485 60.104 58.000 -0.635 0.000 1.212 254 F CB -1.261 37.222 39.000 -0.861 0.000 0.973 254 F HN 0.213 nan 8.300 nan 0.000 0.480 255 T N -0.010 114.449 114.554 -0.158 0.000 2.684 255 T HA -0.224 4.127 4.350 0.002 0.000 0.267 255 T C 1.625 176.204 174.700 -0.201 0.000 1.036 255 T CA 1.852 63.837 62.100 -0.192 0.000 1.148 255 T CB -0.333 68.527 68.868 -0.013 0.000 0.863 255 T HN 0.234 nan 8.240 nan 0.000 0.436 256 E N 1.228 121.370 120.200 -0.098 0.000 2.051 256 E HA 0.037 4.388 4.350 0.002 0.000 0.192 256 E C 2.424 178.988 176.600 -0.060 0.000 0.991 256 E CA 1.181 57.555 56.400 -0.043 0.000 0.799 256 E CB -0.660 29.055 29.700 0.025 0.000 0.748 256 E HN 0.485 nan 8.360 nan 0.000 0.449 257 A N 0.728 123.498 122.820 -0.084 0.000 1.908 257 A HA -0.307 4.014 4.320 0.002 0.000 0.218 257 A C 2.204 179.668 177.584 -0.200 0.000 1.181 257 A CA 1.942 53.935 52.037 -0.074 0.000 0.627 257 A CB -0.657 18.333 19.000 -0.016 0.000 0.818 257 A HN 0.312 nan 8.150 nan 0.000 0.445 258 Q N -1.012 118.529 119.800 -0.431 0.000 2.061 258 Q HA -0.194 4.147 4.340 0.002 0.000 0.204 258 Q C 2.001 177.866 176.000 -0.224 0.000 0.984 258 Q CA 1.772 57.308 55.803 -0.444 0.000 0.846 258 Q CB -0.241 28.052 28.738 -0.742 0.000 0.902 258 Q HN 0.523 nan 8.270 nan 0.000 0.421 259 L N 0.597 121.717 121.223 -0.171 0.000 2.046 259 L HA -0.147 4.195 4.340 0.002 0.000 0.208 259 L C 2.070 178.917 176.870 -0.039 0.000 1.077 259 L CA 1.489 56.278 54.840 -0.084 0.000 0.747 259 L CB -0.494 41.530 42.059 -0.058 0.000 0.896 259 L HN 0.311 nan 8.230 nan 0.000 0.432 260 L N -1.613 119.598 121.223 -0.020 0.000 2.012 260 L HA -0.323 4.019 4.340 0.002 0.000 0.210 260 L C 2.604 179.491 176.870 0.028 0.000 1.073 260 L CA 1.682 56.542 54.840 0.034 0.000 0.748 260 L CB -0.772 41.336 42.059 0.082 0.000 0.891 260 L HN 0.391 nan 8.230 nan 0.000 0.431 261 c N -0.628 117.957 118.600 -0.025 0.000 2.432 261 c HA -0.160 4.412 4.570 0.002 0.000 0.277 261 c C 3.078 177.146 174.090 -0.037 0.000 1.249 261 c CA 1.402 57.699 56.329 -0.053 0.000 1.725 261 c CB -1.149 41.277 42.510 -0.140 0.000 2.028 261 c HN 0.682 nan 8.230 nan 0.000 0.477 262 T N -0.223 114.303 114.554 -0.046 0.000 2.746 262 T HA -0.249 4.102 4.350 0.002 0.000 0.267 262 T C 1.574 176.283 174.700 0.015 0.000 1.039 262 T CA 1.564 63.648 62.100 -0.025 0.000 1.142 262 T CB -0.576 68.270 68.868 -0.036 0.000 0.866 262 T HN 0.663 nan 8.240 nan 0.000 0.444 263 Q N 1.094 120.908 119.800 0.023 0.000 2.291 263 Q HA 0.189 4.530 4.340 0.002 0.000 0.205 263 Q C 2.469 178.512 176.000 0.072 0.000 0.970 263 Q CA 1.109 56.935 55.803 0.040 0.000 0.876 263 Q CB -0.319 28.440 28.738 0.034 0.000 0.935 263 Q HN 0.750 nan 8.270 nan 0.000 0.455 264 A N 0.038 122.925 122.820 0.113 0.000 2.238 264 A HA 0.303 4.624 4.320 0.002 0.000 0.208 264 A C 1.449 179.189 177.584 0.261 0.000 1.177 264 A CA 0.734 52.887 52.037 0.193 0.000 0.804 264 A CB -0.172 19.011 19.000 0.304 0.000 0.823 264 A HN 0.435 nan 8.150 nan 0.000 0.482 265 G N -2.626 106.279 108.800 0.174 0.000 2.141 265 G HA2 0.044 4.006 3.960 0.002 0.000 0.242 265 G HA3 0.044 4.006 3.960 0.002 0.000 0.242 265 G C 0.666 175.667 174.900 0.170 0.000 0.982 265 G CA 0.392 45.589 45.100 0.162 0.000 0.662 265 G HN 1.445 nan 8.290 nan 0.000 0.527 266 G N -0.955 107.880 108.800 0.059 0.000 3.247 266 G HA2 0.908 4.869 3.960 0.002 0.000 0.199 266 G HA3 0.908 4.869 3.960 0.002 0.000 0.199 266 G C -0.435 174.333 174.900 -0.219 0.000 1.172 266 G CA 0.538 45.500 45.100 -0.231 0.000 0.844 266 G HN 1.350 nan 8.290 nan 0.000 0.619 267 Q N -1.454 118.156 119.800 -0.317 0.000 2.687 267 Q HA 0.546 4.887 4.340 0.002 0.000 0.295 267 Q C -1.326 174.564 176.000 -0.182 0.000 0.920 267 Q CA -0.944 54.748 55.803 -0.185 0.000 0.766 267 Q CB 1.274 29.949 28.738 -0.106 0.000 1.467 267 Q HN 0.415 nan 8.270 nan 0.000 0.415 268 L N 1.563 122.722 121.223 -0.107 0.000 2.499 268 L HA 0.315 4.656 4.340 0.002 0.000 0.281 268 L C 0.500 177.374 176.870 0.007 0.000 1.234 268 L CA 0.090 54.895 54.840 -0.058 0.000 0.839 268 L CB 0.410 42.449 42.059 -0.033 0.000 1.104 268 L HN 0.883 nan 8.230 nan 0.000 0.500 269 A N 2.551 125.402 122.820 0.051 0.000 2.580 269 A HA 0.130 4.451 4.320 0.002 0.000 0.244 269 A C 0.303 177.966 177.584 0.133 0.000 1.045 269 A CA 0.292 52.433 52.037 0.173 0.000 0.761 269 A CB -0.194 18.798 19.000 -0.013 0.000 0.962 269 A HN 0.644 nan 8.150 nan 0.000 0.512 270 S N 5.313 121.161 115.700 0.247 0.000 2.112 270 S HA 0.348 4.820 4.470 0.002 0.000 0.151 270 S C -2.750 172.010 174.600 0.267 0.000 1.723 270 S CA -0.829 57.492 58.200 0.202 0.000 1.263 270 S CB 0.799 64.093 63.200 0.157 0.000 1.194 270 S HN 0.720 nan 8.310 nan 0.000 0.419 271 P HA 0.175 nan 4.420 nan 0.000 0.266 271 P C -0.217 177.276 177.300 0.321 0.000 1.215 271 P CA -0.102 63.190 63.100 0.319 0.000 0.763 271 P CB 0.707 32.583 31.700 0.294 0.000 0.806 272 R N 1.307 121.882 120.500 0.125 0.000 2.472 272 R HA 0.211 4.552 4.340 0.002 0.000 0.279 272 R C 0.529 176.718 176.300 -0.186 0.000 0.953 272 R CA 0.019 56.176 56.100 0.095 0.000 1.088 272 R CB 0.410 30.731 30.300 0.036 0.000 1.197 272 R HN 0.658 nan 8.270 nan 0.000 0.536 273 S N -2.606 112.735 115.700 -0.600 0.000 2.611 273 S HA 0.462 4.933 4.470 0.002 0.000 0.268 273 S C 0.466 174.480 174.600 -0.976 0.000 1.156 273 S CA -0.449 57.272 58.200 -0.798 0.000 0.817 273 S CB 1.300 64.332 63.200 -0.281 0.000 1.122 273 S HN -0.048 nan 8.310 nan 0.000 0.466 274 A N 0.995 123.464 122.820 -0.584 0.000 1.933 274 A HA 0.287 4.608 4.320 0.002 0.000 0.218 274 A C 2.295 179.811 177.584 -0.114 0.000 1.175 274 A CA 2.102 54.013 52.037 -0.210 0.000 0.628 274 A CB -1.603 17.392 19.000 -0.009 0.000 0.814 274 A HN 1.616 nan 8.150 nan 0.000 0.444 275 A N -0.120 122.638 122.820 -0.103 0.000 1.902 275 A HA -0.166 4.155 4.320 0.002 0.000 0.217 275 A C 1.942 179.533 177.584 0.010 0.000 1.181 275 A CA 1.578 53.596 52.037 -0.032 0.000 0.623 275 A CB -0.490 18.495 19.000 -0.026 0.000 0.818 275 A HN 0.631 nan 8.150 nan 0.000 0.443 276 E N -0.627 119.573 120.200 0.001 0.000 2.106 276 E HA -0.192 4.159 4.350 0.002 0.000 0.192 276 E C 1.915 178.603 176.600 0.147 0.000 0.984 276 E CA 1.157 57.658 56.400 0.167 0.000 0.806 276 E CB -0.248 29.561 29.700 0.182 0.000 0.750 276 E HN 0.684 nan 8.360 nan 0.000 0.458 277 N N 0.780 119.499 118.700 0.032 0.000 2.166 277 N HA -0.145 4.596 4.740 0.002 0.000 0.186 277 N C 1.686 177.216 175.510 0.033 0.000 1.019 277 N CA 1.385 54.481 53.050 0.076 0.000 0.856 277 N CB -0.033 38.572 38.487 0.198 0.000 0.993 277 N HN 0.136 nan 8.380 nan 0.000 0.426 278 A N 0.100 122.941 122.820 0.034 0.000 1.930 278 A HA 0.075 4.397 4.320 0.002 0.000 0.217 278 A C 2.271 179.868 177.584 0.021 0.000 1.175 278 A CA 1.668 53.722 52.037 0.029 0.000 0.627 278 A CB -1.035 17.982 19.000 0.029 0.000 0.815 278 A HN 0.411 nan 8.150 nan 0.000 0.443 279 A N -0.355 122.495 122.820 0.050 0.000 1.873 279 A HA -0.011 4.311 4.320 0.002 0.000 0.215 279 A C 2.118 179.691 177.584 -0.018 0.000 1.186 279 A CA 1.678 53.766 52.037 0.085 0.000 0.616 279 A CB -0.658 18.480 19.000 0.229 0.000 0.823 279 A HN 0.719 nan 8.150 nan 0.000 0.442 280 L N -0.032 121.050 121.223 -0.235 0.000 2.046 280 L HA -0.207 4.135 4.340 0.002 0.000 0.208 280 L C 2.468 179.198 176.870 -0.233 0.000 1.077 280 L CA 2.645 57.166 54.840 -0.532 0.000 0.747 280 L CB -0.775 40.756 42.059 -0.879 0.000 0.896 280 L HN 0.610 nan 8.230 nan 0.000 0.432 281 Q N -0.967 118.762 119.800 -0.120 0.000 2.135 281 Q HA -0.279 4.062 4.340 0.002 0.000 0.204 281 Q C 2.164 178.145 176.000 -0.032 0.000 0.981 281 Q CA 2.012 57.787 55.803 -0.046 0.000 0.856 281 Q CB -0.106 28.635 28.738 0.005 0.000 0.902 281 Q HN 0.697 nan 8.270 nan 0.000 0.425 282 Q N -0.092 119.693 119.800 -0.025 0.000 2.135 282 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 282 Q C 2.187 178.177 176.000 -0.017 0.000 0.981 282 Q CA 1.334 57.133 55.803 -0.006 0.000 0.856 282 Q CB -0.046 28.701 28.738 0.014 0.000 0.902 282 Q HN 0.442 nan 8.270 nan 0.000 0.425 283 L N -0.321 120.879 121.223 -0.039 0.000 2.072 283 L HA -0.144 4.197 4.340 0.002 0.000 0.205 283 L C 2.328 179.168 176.870 -0.050 0.000 1.079 283 L CA 0.582 55.395 54.840 -0.045 0.000 0.752 283 L CB -0.382 41.642 42.059 -0.058 0.000 0.906 283 L HN 0.082 nan 8.230 nan 0.000 0.436 284 V N -0.659 119.220 119.914 -0.059 0.000 2.343 284 V HA -0.241 3.880 4.120 0.002 0.000 0.247 284 V C 2.411 178.494 176.094 -0.017 0.000 1.051 284 V CA 1.471 63.745 62.300 -0.043 0.000 1.036 284 V CB -0.255 31.544 31.823 -0.039 0.000 0.654 284 V HN 0.193 nan 8.190 nan 0.000 0.451 285 V N 0.216 120.124 119.914 -0.009 0.000 2.358 285 V HA -0.213 3.909 4.120 0.002 0.000 0.246 285 V C 2.708 178.798 176.094 -0.005 0.000 1.047 285 V CA 1.874 64.175 62.300 0.001 0.000 1.035 285 V CB -1.046 30.781 31.823 0.007 0.000 0.658 285 V HN 0.552 nan 8.190 nan 0.000 0.452 286 A N -0.363 122.450 122.820 -0.012 0.000 1.940 286 A HA -0.191 4.130 4.320 0.002 0.000 0.219 286 A C 2.151 179.721 177.584 -0.023 0.000 1.176 286 A CA 1.633 53.660 52.037 -0.016 0.000 0.631 286 A CB -0.284 18.702 19.000 -0.023 0.000 0.814 286 A HN 0.425 nan 8.150 nan 0.000 0.446 287 K N -1.209 119.174 120.400 -0.027 0.000 2.393 287 K HA 0.036 4.358 4.320 0.002 0.000 0.193 287 K C 0.402 176.993 176.600 -0.015 0.000 1.026 287 K CA 0.466 56.737 56.287 -0.027 0.000 1.064 287 K CB -0.344 32.134 32.500 -0.037 0.000 0.833 287 K HN 0.518 nan 8.250 nan 0.000 0.521 288 N N 2.181 120.875 118.700 -0.010 0.000 2.727 288 N HA -0.173 4.569 4.740 0.002 0.000 0.249 288 N C -1.410 174.099 175.510 -0.001 0.000 1.048 288 N CA 0.634 53.682 53.050 -0.003 0.000 0.714 288 N CB -0.516 37.970 38.487 -0.003 0.000 0.959 288 N HN 0.099 nan 8.380 nan 0.000 0.544 289 E N -0.559 119.637 120.200 -0.006 0.000 2.274 289 E HA 0.518 4.869 4.350 0.002 0.000 0.269 289 E C -0.336 176.251 176.600 -0.021 0.000 0.891 289 E CA -0.390 56.004 56.400 -0.011 0.000 0.784 289 E CB 1.355 31.044 29.700 -0.018 0.000 1.225 289 E HN 0.378 nan 8.360 nan 0.000 0.412 290 A N 2.121 124.937 122.820 -0.006 0.000 2.483 290 A HA 0.534 4.855 4.320 0.002 0.000 0.238 290 A C 0.077 177.582 177.584 -0.132 0.000 1.070 290 A CA 0.425 52.446 52.037 -0.026 0.000 0.770 290 A CB 0.323 19.349 19.000 0.042 0.000 1.008 290 A HN 0.585 nan 8.150 nan 0.000 0.497 291 A N 1.130 123.850 122.820 -0.167 0.000 2.384 291 A HA 0.767 5.088 4.320 0.002 0.000 0.312 291 A C -0.716 176.750 177.584 -0.197 0.000 1.113 291 A CA -0.557 51.374 52.037 -0.178 0.000 0.779 291 A CB 0.557 19.482 19.000 -0.125 0.000 1.307 291 A HN 0.650 nan 8.150 nan 0.000 0.436 292 F N 0.572 120.486 119.950 -0.060 0.000 2.389 292 F HA 0.505 5.033 4.527 0.002 0.000 0.337 292 F C 0.553 176.300 175.800 -0.088 0.000 1.112 292 F CA -0.183 57.800 58.000 -0.029 0.000 1.192 292 F CB 0.876 39.944 39.000 0.115 0.000 1.185 292 F HN 0.356 nan 8.300 nan 0.000 0.552 293 L N 1.261 122.557 121.223 0.122 0.000 2.376 293 L HA 0.337 4.678 4.340 0.002 0.000 0.267 293 L C 1.226 178.163 176.870 0.112 0.000 1.035 293 L CA -0.467 54.336 54.840 -0.062 0.000 0.800 293 L CB 1.498 43.316 42.059 -0.401 0.000 1.290 293 L HN 0.688 nan 8.230 nan 0.000 0.462 294 S N -0.606 115.147 115.700 0.090 0.000 2.470 294 S HA 0.062 4.533 4.470 0.002 0.000 0.225 294 S C 0.623 175.351 174.600 0.213 0.000 1.006 294 S CA -0.013 58.303 58.200 0.193 0.000 0.934 294 S CB -0.139 63.149 63.200 0.146 0.000 0.778 294 S HN 0.424 nan 8.310 nan 0.000 0.517 295 M N 3.006 122.658 119.600 0.087 0.000 2.233 295 M HA 0.444 4.925 4.480 0.002 0.000 0.350 295 M C 0.365 176.732 176.300 0.113 0.000 1.176 295 M CA 0.343 55.683 55.300 0.067 0.000 1.150 295 M CB 1.063 33.641 32.600 -0.038 0.000 1.530 295 M HN 0.399 nan 8.290 nan 0.000 0.459 296 T N -2.411 112.192 114.554 0.081 0.000 2.843 296 T HA 0.605 4.956 4.350 0.002 0.000 0.302 296 T C -0.867 173.628 174.700 -0.343 0.000 1.232 296 T CA -0.941 61.113 62.100 -0.078 0.000 1.009 296 T CB 1.620 70.322 68.868 -0.275 0.000 1.254 296 T HN 0.752 nan 8.240 nan 0.000 0.504 297 D N 0.087 120.049 120.400 -0.731 0.000 2.788 297 D HA 0.233 4.874 4.640 0.002 0.000 0.289 297 D C 0.857 176.907 176.300 -0.417 0.000 1.340 297 D CA -0.491 53.047 54.000 -0.770 0.000 0.831 297 D CB 0.058 40.023 40.800 -1.392 0.000 1.103 297 D HN 0.353 nan 8.370 nan 0.000 0.476 298 S N 0.434 115.962 115.700 -0.286 0.000 2.402 298 S HA -0.137 4.334 4.470 0.002 0.000 0.229 298 S C 1.674 176.194 174.600 -0.134 0.000 1.021 298 S CA 0.825 58.914 58.200 -0.185 0.000 0.974 298 S CB 0.198 63.313 63.200 -0.143 0.000 0.800 298 S HN 0.423 nan 8.310 nan 0.000 0.484 299 K N 0.837 121.162 120.400 -0.124 0.000 2.007 299 K HA -0.006 4.315 4.320 0.002 0.000 0.206 299 K C -0.271 176.275 176.600 -0.091 0.000 1.047 299 K CA 1.058 57.294 56.287 -0.084 0.000 0.937 299 K CB 0.108 32.571 32.500 -0.061 0.000 0.718 299 K HN 0.166 nan 8.250 nan 0.000 0.438 300 T N 1.765 116.249 114.554 -0.118 0.000 2.934 300 T HA 0.103 4.454 4.350 0.002 0.000 0.328 300 T C -1.405 173.201 174.700 -0.157 0.000 1.068 300 T CA -0.612 61.423 62.100 -0.108 0.000 1.018 300 T CB 1.493 70.316 68.868 -0.076 0.000 1.009 300 T HN 0.147 nan 8.240 nan 0.000 0.471 301 E N 1.976 122.089 120.200 -0.145 0.000 2.529 301 E HA 0.308 4.660 4.350 0.002 0.000 0.259 301 E C 1.385 177.900 176.600 -0.142 0.000 0.966 301 E CA 1.644 57.945 56.400 -0.166 0.000 0.937 301 E CB -0.260 29.375 29.700 -0.109 0.000 0.923 301 E HN 0.899 nan 8.360 nan 0.000 0.468 302 G N 4.107 112.803 108.800 -0.173 0.000 2.175 302 G HA2 -0.315 3.646 3.960 0.002 0.000 0.244 302 G HA3 -0.315 3.646 3.960 0.002 0.000 0.244 302 G C 0.211 175.092 174.900 -0.032 0.000 0.982 302 G CA 0.386 45.443 45.100 -0.071 0.000 0.641 302 G HN 0.588 nan 8.290 nan 0.000 0.527 303 K N 0.418 120.739 120.400 -0.132 0.000 2.572 303 K HA 0.614 4.936 4.320 0.002 0.000 0.244 303 K C -0.711 175.812 176.600 -0.128 0.000 0.965 303 K CA -0.908 55.353 56.287 -0.042 0.000 0.943 303 K CB 0.247 32.723 32.500 -0.040 0.000 1.154 303 K HN -0.031 nan 8.250 nan 0.000 0.447 304 F N 1.982 121.956 119.950 0.040 0.000 2.412 304 F HA 0.250 4.778 4.527 0.002 0.000 0.348 304 F C 1.107 176.878 175.800 -0.048 0.000 1.102 304 F CA 0.285 58.307 58.000 0.037 0.000 1.196 304 F CB 1.551 40.661 39.000 0.183 0.000 1.144 304 F HN 0.451 nan 8.300 nan 0.000 0.541 305 T N -0.473 114.095 114.554 0.024 0.000 2.864 305 T HA 0.566 4.917 4.350 0.002 0.000 0.299 305 T C -0.922 173.711 174.700 -0.113 0.000 1.166 305 T CA -0.917 61.134 62.100 -0.082 0.000 1.007 305 T CB 1.007 69.872 68.868 -0.005 0.000 1.219 305 T HN 0.240 nan 8.240 nan 0.000 0.506 306 Y N 0.873 121.236 120.300 0.104 0.000 2.260 306 Y HA 0.348 4.900 4.550 0.002 0.000 0.339 306 Y C -1.306 174.635 175.900 0.067 0.000 1.317 306 Y CA -1.813 56.337 58.100 0.084 0.000 1.514 306 Y CB -0.100 38.403 38.460 0.072 0.000 1.382 306 Y HN 0.444 nan 8.280 nan 0.000 0.581 307 P HA -0.176 nan 4.420 nan 0.000 0.218 307 P C 1.289 178.656 177.300 0.112 0.000 1.146 307 P CA 2.390 65.576 63.100 0.142 0.000 0.813 307 P CB -0.054 31.710 31.700 0.107 0.000 0.778 308 T N -5.586 109.048 114.554 0.133 0.000 2.942 308 T HA 0.156 4.508 4.350 0.002 0.000 0.265 308 T C 1.681 176.437 174.700 0.094 0.000 1.062 308 T CA 1.243 63.400 62.100 0.095 0.000 1.139 308 T CB -0.694 68.225 68.868 0.085 0.000 0.883 308 T HN 0.227 nan 8.240 nan 0.000 0.468 309 G N 1.222 110.096 108.800 0.123 0.000 2.229 309 G HA2 -0.183 3.778 3.960 0.002 0.000 0.189 309 G HA3 -0.183 3.778 3.960 0.002 0.000 0.189 309 G C -0.113 174.853 174.900 0.110 0.000 1.000 309 G CA 0.070 45.223 45.100 0.089 0.000 0.663 309 G HN 0.945 nan 8.290 nan 0.000 0.493 310 E N 1.662 121.969 120.200 0.178 0.000 2.392 310 E HA 0.518 4.869 4.350 0.002 0.000 0.264 310 E C 0.326 177.060 176.600 0.224 0.000 1.024 310 E CA 0.145 56.674 56.400 0.215 0.000 0.903 310 E CB 0.512 30.370 29.700 0.264 0.000 0.963 310 E HN 0.141 nan 8.360 nan 0.000 0.432 311 S N 3.038 118.835 115.700 0.163 0.000 2.585 311 S HA 0.149 4.620 4.470 0.002 0.000 0.273 311 S C 0.359 175.038 174.600 0.131 0.000 1.339 311 S CA -0.666 57.597 58.200 0.104 0.000 1.028 311 S CB 0.385 63.645 63.200 0.101 0.000 0.906 311 S HN 0.423 nan 8.310 nan 0.000 0.528 312 L N 2.284 123.505 121.223 -0.004 0.000 2.525 312 L HA 0.041 4.383 4.340 0.002 0.000 0.278 312 L C 1.345 178.365 176.870 0.249 0.000 1.218 312 L CA -0.271 54.579 54.840 0.016 0.000 0.878 312 L CB 0.099 42.180 42.059 0.036 0.000 1.127 312 L HN 0.654 nan 8.230 nan 0.000 0.492 313 V N 0.736 120.902 119.914 0.420 0.000 3.621 313 V HA 0.221 4.342 4.120 0.002 0.000 0.285 313 V C -0.177 176.107 176.094 0.317 0.000 1.346 313 V CA -0.029 62.458 62.300 0.312 0.000 1.104 313 V CB -0.530 31.460 31.823 0.279 0.000 0.913 313 V HN 0.721 nan 8.190 nan 0.000 0.432 314 Y N 0.534 120.938 120.300 0.174 0.000 2.565 314 Y HA 0.652 5.203 4.550 0.002 0.000 0.330 314 Y C -0.929 174.945 175.900 -0.044 0.000 1.150 314 Y CA -0.032 58.106 58.100 0.062 0.000 1.055 314 Y CB 1.640 40.154 38.460 0.090 0.000 1.337 314 Y HN 0.230 nan 8.280 nan 0.000 0.457 315 S N 3.112 118.061 115.700 -1.252 0.000 2.556 315 S HA 0.520 4.991 4.470 0.002 0.000 0.271 315 S C -1.611 171.736 174.600 -2.087 0.000 1.135 315 S CA -0.868 56.312 58.200 -1.701 0.000 0.858 315 S CB 1.912 64.574 63.200 -0.897 0.000 1.114 315 S HN 0.722 nan 8.310 nan 0.000 0.468 316 N N 0.266 117.401 118.700 -2.608 0.000 2.628 316 N HA 0.313 5.055 4.740 0.002 0.000 0.299 316 N C -1.694 173.140 175.510 -1.127 0.000 1.834 316 N CA -0.513 51.581 53.050 -1.592 0.000 0.871 316 N CB 0.134 37.843 38.487 -1.297 0.000 1.377 316 N HN 0.725 nan 8.380 nan 0.000 0.493 317 W N 1.589 122.491 121.300 -0.663 0.000 2.193 317 W HA 0.394 5.056 4.660 0.002 0.000 0.338 317 W C 1.135 177.559 176.519 -0.159 0.000 1.310 317 W CA -0.702 56.477 57.345 -0.277 0.000 1.243 317 W CB 0.490 29.827 29.460 -0.204 0.000 1.165 317 W HN 0.155 nan 8.180 nan 0.000 0.566 318 A N 4.642 127.611 122.820 0.249 0.000 2.346 318 A HA 0.388 4.709 4.320 0.002 0.000 0.252 318 A C -2.205 175.461 177.584 0.137 0.000 1.089 318 A CA -1.351 50.799 52.037 0.188 0.000 0.797 318 A CB -0.482 18.694 19.000 0.294 0.000 1.047 318 A HN 0.424 nan 8.150 nan 0.000 0.494 319 P HA 0.212 nan 4.420 nan 0.000 0.262 319 P C 0.989 178.308 177.300 0.031 0.000 1.182 319 P CA 2.075 65.201 63.100 0.043 0.000 0.761 319 P CB 0.461 32.178 31.700 0.029 0.000 0.795 320 G N 1.499 110.296 108.800 -0.005 0.000 2.205 320 G HA2 -0.199 3.762 3.960 0.002 0.000 0.261 320 G HA3 -0.199 3.762 3.960 0.002 0.000 0.261 320 G C 0.130 174.985 174.900 -0.075 0.000 0.980 320 G CA -0.211 44.870 45.100 -0.032 0.000 0.632 320 G HN 0.517 nan 8.290 nan 0.000 0.533 321 E N 1.403 121.557 120.200 -0.077 0.000 2.248 321 E HA 0.494 4.845 4.350 0.002 0.000 0.272 321 E C -2.305 173.919 176.600 -0.625 0.000 1.008 321 E CA -1.904 54.375 56.400 -0.200 0.000 0.856 321 E CB 1.537 31.257 29.700 0.032 0.000 1.120 321 E HN 0.284 nan 8.360 nan 0.000 0.397 322 P HA 0.146 nan 4.420 nan 0.000 0.279 322 P C -0.071 177.048 177.300 -0.301 0.000 1.239 322 P CA -0.293 62.376 63.100 -0.719 0.000 0.789 322 P CB 0.667 31.750 31.700 -1.028 0.000 0.933 323 N N 0.598 119.214 118.700 -0.140 0.000 2.170 323 N HA -0.007 4.734 4.740 0.002 0.000 0.222 323 N C 0.052 175.546 175.510 -0.026 0.000 1.218 323 N CA -0.257 52.751 53.050 -0.072 0.000 0.889 323 N CB -0.751 37.709 38.487 -0.044 0.000 1.083 323 N HN 0.258 nan 8.380 nan 0.000 0.520 324 D N 0.946 121.346 120.400 0.001 0.000 2.720 324 D HA -0.255 4.386 4.640 0.002 0.000 0.229 324 D C -0.931 175.377 176.300 0.012 0.000 1.198 324 D CA 0.758 54.769 54.000 0.018 0.000 0.639 324 D CB -1.263 39.536 40.800 -0.001 0.000 1.003 324 D HN 0.510 nan 8.370 nan 0.000 0.411 325 D N -0.496 119.917 120.400 0.022 0.000 2.533 325 D HA 0.346 4.987 4.640 0.002 0.000 0.236 325 D C 1.697 178.009 176.300 0.020 0.000 1.137 325 D CA 1.826 55.839 54.000 0.021 0.000 0.867 325 D CB 0.157 40.977 40.800 0.033 0.000 1.170 325 D HN 0.498 nan 8.370 nan 0.000 0.474 326 G N 2.555 111.363 108.800 0.013 0.000 2.175 326 G HA2 -0.222 3.739 3.960 0.002 0.000 0.265 326 G HA3 -0.222 3.739 3.960 0.002 0.000 0.265 326 G C 1.063 175.967 174.900 0.006 0.000 0.979 326 G CA 0.557 45.664 45.100 0.011 0.000 0.663 326 G HN 1.647 nan 8.290 nan 0.000 0.533 327 G N -1.204 107.598 108.800 0.002 0.000 2.198 327 G HA2 0.083 4.044 3.960 0.002 0.000 0.260 327 G HA3 0.083 4.044 3.960 0.002 0.000 0.260 327 G C 0.686 175.582 174.900 -0.006 0.000 1.025 327 G CA 1.581 46.677 45.100 -0.006 0.000 0.769 327 G HN 2.414 nan 8.290 nan 0.000 0.507 328 S N -1.509 114.193 115.700 0.004 0.000 2.949 328 S HA 0.473 4.945 4.470 0.002 0.000 0.246 328 S C -0.346 174.264 174.600 0.018 0.000 0.899 328 S CA -0.362 57.840 58.200 0.004 0.000 1.091 328 S CB 0.564 63.771 63.200 0.010 0.000 1.199 328 S HN 0.426 nan 8.310 nan 0.000 0.507 329 E N 1.174 121.391 120.200 0.027 0.000 2.207 329 E HA 0.321 4.672 4.350 0.002 0.000 0.250 329 E C -0.960 175.682 176.600 0.070 0.000 0.890 329 E CA -0.460 55.978 56.400 0.063 0.000 0.749 329 E CB 1.105 30.860 29.700 0.091 0.000 1.193 329 E HN 0.180 nan 8.360 nan 0.000 0.423 330 D N 1.016 121.421 120.400 0.010 0.000 2.433 330 D HA 0.107 4.748 4.640 0.002 0.000 0.211 330 D C 0.035 176.311 176.300 -0.041 0.000 1.114 330 D CA 0.083 54.040 54.000 -0.072 0.000 0.837 330 D CB 0.422 41.115 40.800 -0.179 0.000 0.984 330 D HN 0.251 nan 8.370 nan 0.000 0.505 331 c N 0.074 118.675 118.600 0.001 0.000 2.531 331 c HA 0.735 5.307 4.570 0.002 0.000 0.369 331 c C 0.072 174.274 174.090 0.187 0.000 1.258 331 c CA -0.626 55.652 56.329 -0.086 0.000 1.876 331 c CB 2.169 44.473 42.510 -0.343 0.000 2.256 331 c HN -0.088 nan 8.230 nan 0.000 0.510 332 V N 1.591 121.595 119.914 0.150 0.000 2.588 332 V HA 0.495 4.616 4.120 0.002 0.000 0.304 332 V C -0.438 175.663 176.094 0.011 0.000 1.042 332 V CA -0.436 61.894 62.300 0.050 0.000 0.877 332 V CB 1.653 33.353 31.823 -0.205 0.000 0.996 332 V HN 0.988 nan 8.190 nan 0.000 0.425 333 E N 4.634 124.746 120.200 -0.148 0.000 2.244 333 E HA 0.756 5.107 4.350 0.002 0.000 0.266 333 E C -1.189 175.122 176.600 -0.482 0.000 0.914 333 E CA -0.833 55.385 56.400 -0.304 0.000 0.794 333 E CB 3.180 32.676 29.700 -0.340 0.000 1.210 333 E HN 0.633 nan 8.360 nan 0.000 0.414 334 I N 2.893 123.213 120.570 -0.417 0.000 2.406 334 I HA 0.365 4.536 4.170 0.002 0.000 0.290 334 I C -1.238 174.757 176.117 -0.202 0.000 0.999 334 I CA -0.958 60.143 61.300 -0.332 0.000 1.124 334 I CB 0.554 38.415 38.000 -0.232 0.000 1.289 334 I HN 0.515 nan 8.210 nan 0.000 0.441 335 F N 3.651 123.618 119.950 0.028 0.000 2.368 335 F HA 0.247 4.775 4.527 0.002 0.000 0.308 335 F C 2.106 177.907 175.800 0.002 0.000 1.198 335 F CA -0.467 57.538 58.000 0.007 0.000 1.130 335 F CB 0.355 39.371 39.000 0.026 0.000 1.300 335 F HN 0.573 nan 8.300 nan 0.000 0.537 336 T N -2.457 112.229 114.554 0.220 0.000 3.007 336 T HA -0.177 4.174 4.350 0.002 0.000 0.270 336 T C 1.027 175.785 174.700 0.097 0.000 1.107 336 T CA 1.268 63.429 62.100 0.103 0.000 1.118 336 T CB -0.723 68.178 68.868 0.055 0.000 0.889 336 T HN 0.564 nan 8.240 nan 0.000 0.506 337 N N 1.163 119.947 118.700 0.140 0.000 2.398 337 N HA 0.265 5.006 4.740 0.002 0.000 0.188 337 N C 1.552 177.134 175.510 0.120 0.000 1.122 337 N CA 0.553 53.667 53.050 0.107 0.000 0.866 337 N CB -0.404 38.139 38.487 0.093 0.000 0.970 337 N HN 0.579 nan 8.380 nan 0.000 0.462 338 G N -0.607 108.281 108.800 0.146 0.000 2.225 338 G HA2 -0.295 3.666 3.960 0.002 0.000 0.254 338 G HA3 -0.295 3.666 3.960 0.002 0.000 0.254 338 G C -0.005 175.000 174.900 0.176 0.000 0.988 338 G CA 0.287 45.468 45.100 0.136 0.000 0.625 338 G HN 0.363 nan 8.290 nan 0.000 0.527 339 K N -0.153 120.362 120.400 0.193 0.000 2.168 339 K HA 0.406 4.727 4.320 0.002 0.000 0.258 339 K C 0.050 176.766 176.600 0.195 0.000 1.010 339 K CA -0.300 56.078 56.287 0.152 0.000 0.929 339 K CB 0.502 33.135 32.500 0.222 0.000 0.998 339 K HN 0.246 nan 8.250 nan 0.000 0.479 340 W N 0.525 121.701 121.300 -0.206 0.000 2.578 340 W HA 0.353 5.014 4.660 0.002 0.000 0.346 340 W C 0.325 176.767 176.519 -0.127 0.000 1.075 340 W CA -0.826 56.307 57.345 -0.353 0.000 1.233 340 W CB 0.128 29.216 29.460 -0.620 0.000 1.358 340 W HN 0.521 nan 8.180 nan 0.000 0.574 341 N N 1.474 120.186 118.700 0.021 0.000 2.369 341 N HA 0.151 4.892 4.740 0.002 0.000 0.287 341 N C -1.513 174.101 175.510 0.173 0.000 1.067 341 N CA -0.484 52.653 53.050 0.144 0.000 0.888 341 N CB 1.312 39.814 38.487 0.025 0.000 1.616 341 N HN 0.336 nan 8.380 nan 0.000 0.482 342 D N 1.592 122.123 120.400 0.219 0.000 2.350 342 D HA 0.380 5.022 4.640 0.002 0.000 0.249 342 D C -0.255 176.136 176.300 0.152 0.000 1.119 342 D CA -0.009 54.108 54.000 0.195 0.000 0.886 342 D CB 1.341 42.253 40.800 0.186 0.000 1.195 342 D HN 0.433 nan 8.370 nan 0.000 0.437 343 R N 0.499 121.100 120.500 0.167 0.000 2.774 343 R HA 0.652 4.993 4.340 0.002 0.000 0.272 343 R C -1.267 175.135 176.300 0.169 0.000 1.000 343 R CA -0.786 55.405 56.100 0.153 0.000 0.906 343 R CB 1.744 32.124 30.300 0.133 0.000 1.227 343 R HN 0.560 nan 8.270 nan 0.000 0.468 344 A N 1.348 124.253 122.820 0.142 0.000 2.520 344 A HA 0.090 4.411 4.320 0.002 0.000 0.245 344 A C 0.953 178.648 177.584 0.184 0.000 1.072 344 A CA -0.014 52.095 52.037 0.121 0.000 0.761 344 A CB -0.348 18.711 19.000 0.099 0.000 1.004 344 A HN 0.957 nan 8.150 nan 0.000 0.499 345 c N 2.351 120.996 118.600 0.076 0.000 2.419 345 c HA -0.042 4.530 4.570 0.002 0.000 0.283 345 c C 2.557 176.741 174.090 0.156 0.000 1.373 345 c CA 1.007 57.347 56.329 0.017 0.000 1.781 345 c CB -1.435 40.987 42.510 -0.147 0.000 1.886 345 c HN 0.998 nan 8.230 nan 0.000 0.520 346 G N 0.169 109.059 108.800 0.151 0.000 2.572 346 G HA2 -0.027 3.935 3.960 0.002 0.000 0.216 346 G HA3 -0.027 3.935 3.960 0.002 0.000 0.216 346 G C 0.605 175.627 174.900 0.204 0.000 1.133 346 G CA 0.213 45.404 45.100 0.152 0.000 0.791 346 G HN 0.482 nan 8.290 nan 0.000 0.538 347 E N 0.732 121.092 120.200 0.266 0.000 2.404 347 E HA 0.193 4.544 4.350 0.002 0.000 0.261 347 E C -0.129 176.651 176.600 0.301 0.000 1.074 347 E CA 0.217 56.752 56.400 0.226 0.000 0.917 347 E CB 0.804 30.604 29.700 0.168 0.000 0.965 347 E HN 0.227 nan 8.360 nan 0.000 0.433 348 K N 2.625 123.123 120.400 0.162 0.000 2.211 348 K HA 0.384 4.706 4.320 0.002 0.000 0.275 348 K C 0.184 176.785 176.600 0.001 0.000 1.024 348 K CA -0.623 55.761 56.287 0.162 0.000 0.887 348 K CB 1.248 33.819 32.500 0.120 0.000 1.084 348 K HN 0.118 nan 8.250 nan 0.000 0.463 349 R N 1.570 122.035 120.500 -0.058 0.000 2.867 349 R HA 0.341 4.682 4.340 0.002 0.000 0.268 349 R C -0.765 175.500 176.300 -0.058 0.000 1.014 349 R CA -1.389 54.551 56.100 -0.266 0.000 0.946 349 R CB 0.947 30.683 30.300 -0.940 0.000 1.208 349 R HN 0.429 nan 8.270 nan 0.000 0.477 350 L N 1.441 122.615 121.223 -0.082 0.000 2.540 350 L HA 0.024 4.365 4.340 0.002 0.000 0.276 350 L C -0.538 176.317 176.870 -0.026 0.000 1.212 350 L CA 0.439 55.252 54.840 -0.045 0.000 0.893 350 L CB 0.486 42.502 42.059 -0.071 0.000 1.138 350 L HN 0.261 nan 8.230 nan 0.000 0.491 351 V N 6.569 126.445 119.914 -0.064 0.000 2.408 351 V HA 0.344 4.465 4.120 0.002 0.000 0.267 351 V C -0.092 175.936 176.094 -0.110 0.000 1.047 351 V CA -0.393 61.865 62.300 -0.070 0.000 0.937 351 V CB 1.101 32.831 31.823 -0.155 0.000 0.999 351 V HN 0.545 nan 8.190 nan 0.000 0.472 352 V N 4.844 124.727 119.914 -0.051 0.000 2.525 352 V HA 0.433 4.554 4.120 0.002 0.000 0.299 352 V C -0.144 175.945 176.094 -0.008 0.000 1.034 352 V CA -0.477 61.803 62.300 -0.034 0.000 0.863 352 V CB 1.754 33.542 31.823 -0.058 0.000 0.999 352 V HN 0.966 nan 8.190 nan 0.000 0.423 353 c N 3.546 122.142 118.600 -0.006 0.000 2.401 353 c HA 0.815 5.386 4.570 0.002 0.000 0.356 353 c C 0.107 174.095 174.090 -0.170 0.000 1.192 353 c CA -0.754 55.482 56.329 -0.154 0.000 2.028 353 c CB 1.390 43.705 42.510 -0.325 0.000 2.344 353 c HN 1.012 nan 8.230 nan 0.000 0.525 354 E N 0.334 120.285 120.200 -0.415 0.000 2.238 354 E HA 0.788 5.139 4.350 0.002 0.000 0.267 354 E C -1.698 174.470 176.600 -0.720 0.000 0.887 354 E CA -0.336 55.823 56.400 -0.401 0.000 0.769 354 E CB 1.391 30.919 29.700 -0.287 0.000 1.187 354 E HN 0.507 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.881 119.950 -0.115 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 355 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574