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 2qq2_1_I DATA FIRST_RESID 208 DATA SEQUENCE PEPNTVSYSQ SSLIHLVGPS DCTLHGFVHG GVTMKLMDEV AGIVAARHCK DATA SEQUENCE TNIVTASVDA INFHDKIRKG CVITISGRMT FTSNKSMEIE VLVDADPVVD DATA SEQUENCE SSQKRYRAAS AFFTYVSLSQ EGRSLPVPQL VPETEDEKKR FEEGKGRYLQ DATA SEQUENCE MKAK 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 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P C 0.000 177.395 177.300 0.159 0.000 1.155 208 P CA 0.000 63.156 63.100 0.093 0.000 0.800 208 P CB 0.000 31.747 31.700 0.079 0.000 0.726 209 E N 3.425 123.686 120.200 0.103 0.000 2.442 209 E HA 0.116 4.465 4.350 -0.001 0.000 0.262 209 E C -1.999 174.606 176.600 0.009 0.000 1.004 209 E CA -1.056 55.377 56.400 0.054 0.000 0.928 209 E CB 0.106 29.807 29.700 0.002 0.000 0.937 209 E HN 0.270 nan 8.360 nan 0.000 0.446 210 P HA 0.005 nan 4.420 nan 0.000 0.269 210 P C -0.147 176.848 177.300 -0.508 0.000 1.215 210 P CA -0.097 62.477 63.100 -0.876 0.000 0.780 210 P CB 0.441 31.703 31.700 -0.731 0.000 0.898 211 N N -2.999 115.367 118.700 -0.558 0.000 2.878 211 N HA -0.126 4.613 4.740 -0.001 0.000 0.247 211 N C 0.074 175.584 175.510 0.001 0.000 1.021 211 N CA 1.423 54.338 53.050 -0.225 0.000 0.873 211 N CB -2.106 36.258 38.487 -0.206 0.000 1.128 211 N HN 0.539 nan 8.380 nan 0.000 0.571 212 T N -1.076 113.505 114.554 0.045 0.000 2.940 212 T HA 0.563 4.912 4.350 -0.001 0.000 0.288 212 T C 1.682 176.482 174.700 0.167 0.000 1.045 212 T CA -0.103 62.054 62.100 0.096 0.000 1.018 212 T CB 1.754 70.663 68.868 0.069 0.000 1.151 212 T HN 0.036 nan 8.240 nan 0.000 0.529 213 V N 1.577 121.570 119.914 0.132 0.000 2.427 213 V HA -0.008 4.111 4.120 -0.001 0.000 0.248 213 V C 2.186 178.357 176.094 0.129 0.000 1.051 213 V CA 2.242 64.621 62.300 0.132 0.000 1.048 213 V CB -1.148 30.739 31.823 0.106 0.000 0.666 213 V HN 0.783 nan 8.190 nan 0.000 0.456 214 S N -0.388 115.382 115.700 0.117 0.000 2.419 214 S HA -0.169 4.301 4.470 -0.001 0.000 0.233 214 S C 1.668 176.334 174.600 0.110 0.000 1.016 214 S CA 1.899 60.155 58.200 0.093 0.000 0.974 214 S CB -0.686 62.560 63.200 0.078 0.000 0.786 214 S HN 0.869 nan 8.310 nan 0.000 0.492 215 Y N 2.720 123.040 120.300 0.034 0.000 2.242 215 Y HA -0.152 4.398 4.550 -0.001 0.000 0.291 215 Y C 2.431 178.349 175.900 0.029 0.000 1.137 215 Y CA 1.479 59.594 58.100 0.027 0.000 1.181 215 Y CB -0.142 38.334 38.460 0.027 0.000 0.989 215 Y HN 0.358 nan 8.280 nan 0.000 0.527 216 S N -1.157 114.627 115.700 0.141 0.000 2.505 216 S HA 0.073 4.542 4.470 -0.001 0.000 0.216 216 S C 0.729 175.331 174.600 0.003 0.000 1.018 216 S CA -0.452 57.784 58.200 0.060 0.000 0.911 216 S CB -0.387 62.934 63.200 0.202 0.000 0.818 216 S HN 0.465 nan 8.310 nan 0.000 0.497 217 Q N 1.824 121.636 119.800 0.020 0.000 2.308 217 Q HA 0.179 4.518 4.340 -0.001 0.000 0.313 217 Q C -0.972 175.012 176.000 -0.027 0.000 1.075 217 Q CA 0.512 56.318 55.803 0.005 0.000 0.995 217 Q CB 0.173 28.921 28.738 0.017 0.000 1.107 217 Q HN 0.426 nan 8.270 nan 0.000 0.380 218 S N 1.843 117.524 115.700 -0.031 0.000 2.564 218 S HA 0.697 5.166 4.470 -0.001 0.000 0.274 218 S C -1.523 173.053 174.600 -0.040 0.000 1.124 218 S CA -0.593 57.579 58.200 -0.046 0.000 0.869 218 S CB 2.017 65.180 63.200 -0.062 0.000 1.105 218 S HN 0.754 nan 8.310 nan 0.000 0.472 219 S N 1.460 117.138 115.700 -0.037 0.000 2.638 219 S HA 0.883 5.352 4.470 -0.001 0.000 0.274 219 S C -1.699 172.887 174.600 -0.024 0.000 1.157 219 S CA -0.764 57.418 58.200 -0.030 0.000 0.826 219 S CB 1.483 64.670 63.200 -0.021 0.000 1.139 219 S HN 0.737 nan 8.310 nan 0.000 0.474 220 L N 1.056 122.270 121.223 -0.015 0.000 2.472 220 L HA 0.704 5.043 4.340 -0.001 0.000 0.260 220 L C -1.925 174.956 176.870 0.020 0.000 0.963 220 L CA -0.812 54.028 54.840 -0.000 0.000 0.829 220 L CB 1.713 43.767 42.059 -0.008 0.000 1.348 220 L HN 0.857 nan 8.230 nan 0.000 0.408 221 I N 2.655 123.247 120.570 0.038 0.000 2.498 221 I HA 0.395 4.564 4.170 -0.001 0.000 0.290 221 I C -1.380 174.795 176.117 0.096 0.000 1.032 221 I CA -0.674 60.655 61.300 0.047 0.000 1.073 221 I CB 1.951 39.960 38.000 0.015 0.000 1.251 221 I HN 0.624 nan 8.210 nan 0.000 0.426 222 H N 5.654 124.721 119.070 -0.004 0.000 2.782 222 H HA 0.478 5.034 4.556 -0.000 0.000 0.347 222 H C -1.644 173.688 175.328 0.007 0.000 1.038 222 H CA -0.692 55.358 56.048 0.004 0.000 1.255 222 H CB 1.957 31.725 29.762 0.011 0.000 1.623 222 H HN 0.519 nan 8.280 nan 0.000 0.525 223 L N 6.507 127.425 121.223 -0.507 0.000 2.283 223 L HA 0.323 4.662 4.340 -0.001 0.000 0.287 223 L C -0.819 175.829 176.870 -0.370 0.000 1.073 223 L CA -0.350 54.303 54.840 -0.313 0.000 0.822 223 L CB 0.391 42.320 42.059 -0.217 0.000 1.186 223 L HN 0.577 nan 8.230 nan 0.000 0.436 224 V N 6.696 126.575 119.914 -0.058 0.000 2.486 224 V HA 0.171 4.290 4.120 -0.001 0.000 0.290 224 V C 1.264 177.369 176.094 0.018 0.000 0.991 224 V CA 0.865 63.213 62.300 0.079 0.000 1.142 224 V CB -0.614 31.276 31.823 0.111 0.000 0.926 224 V HN 0.964 nan 8.190 nan 0.000 0.472 225 G N 6.533 115.362 108.800 0.048 0.000 2.613 225 G HA2 0.545 4.504 3.960 -0.001 0.000 0.303 225 G HA3 0.545 4.504 3.960 -0.001 0.000 0.303 225 G C -1.502 173.423 174.900 0.043 0.000 1.312 225 G CA -0.763 44.350 45.100 0.023 0.000 1.036 225 G HN 0.529 nan 8.290 nan 0.000 0.513 226 P HA -0.023 nan 4.420 nan 0.000 0.224 226 P C 1.699 179.020 177.300 0.036 0.000 1.157 226 P CA 1.298 64.409 63.100 0.018 0.000 0.799 226 P CB 0.263 31.966 31.700 0.005 0.000 0.809 227 S N -1.302 114.431 115.700 0.055 0.000 2.607 227 S HA -0.007 4.462 4.470 -0.001 0.000 0.224 227 S C 1.140 175.806 174.600 0.110 0.000 0.969 227 S CA 0.343 58.587 58.200 0.073 0.000 0.927 227 S CB -0.897 62.342 63.200 0.065 0.000 0.772 227 S HN -0.034 nan 8.310 nan 0.000 0.533 228 D N 0.628 121.096 120.400 0.112 0.000 2.339 228 D HA 0.259 4.898 4.640 -0.001 0.000 0.217 228 D C -0.056 176.293 176.300 0.081 0.000 1.050 228 D CA 0.033 54.115 54.000 0.136 0.000 0.856 228 D CB 0.255 41.151 40.800 0.159 0.000 0.922 228 D HN 0.376 nan 8.370 nan 0.000 0.518 229 C N -0.198 119.112 119.300 0.017 0.000 2.529 229 C HA 0.484 4.943 4.460 -0.001 0.000 0.329 229 C C 0.955 175.792 174.990 -0.256 0.000 1.194 229 C CA -0.700 58.241 59.018 -0.128 0.000 1.779 229 C CB 2.004 29.701 27.740 -0.071 0.000 2.322 229 C HN 0.087 nan 8.230 nan 0.000 0.500 230 T N 0.193 114.507 114.554 -0.400 0.000 2.698 230 T HA 0.148 4.497 4.350 -0.001 0.000 0.295 230 T C 1.074 175.707 174.700 -0.112 0.000 1.007 230 T CA -0.176 61.760 62.100 -0.273 0.000 0.980 230 T CB 0.214 68.991 68.868 -0.151 0.000 1.036 230 T HN 0.540 nan 8.240 nan 0.000 0.526 231 L N 0.934 122.106 121.223 -0.086 0.000 2.201 231 L HA 0.107 4.447 4.340 -0.001 0.000 0.212 231 L C 0.934 177.582 176.870 -0.371 0.000 1.105 231 L CA 1.673 56.381 54.840 -0.219 0.000 0.775 231 L CB -0.652 41.245 42.059 -0.269 0.000 0.913 231 L HN 0.664 nan 8.230 nan 0.000 0.440 232 H N -2.520 116.465 119.070 -0.141 0.000 2.423 232 H HA 0.385 4.940 4.556 -0.001 0.000 0.309 232 H C 1.343 176.412 175.328 -0.431 0.000 1.584 232 H CA 0.161 56.052 56.048 -0.262 0.000 1.504 232 H CB -0.261 29.360 29.762 -0.236 0.000 1.740 232 H HN -0.089 nan 8.280 nan 0.000 0.744 233 G N -0.728 107.674 108.800 -0.664 0.000 2.956 233 G HA2 0.049 4.008 3.960 -0.001 0.000 0.207 233 G HA3 0.049 4.008 3.960 -0.001 0.000 0.207 233 G C -0.410 174.177 174.900 -0.522 0.000 1.162 233 G CA 0.007 44.726 45.100 -0.636 0.000 0.796 233 G HN 0.224 nan 8.290 nan 0.000 0.527 234 F N -0.671 119.269 119.950 -0.016 0.000 2.470 234 F HA 0.497 5.024 4.527 -0.001 0.000 0.329 234 F C 0.232 175.958 175.800 -0.125 0.000 1.072 234 F CA -1.434 56.538 58.000 -0.048 0.000 0.989 234 F CB 1.824 40.796 39.000 -0.046 0.000 1.193 234 F HN -0.318 nan 8.300 nan 0.000 0.481 235 V N 1.411 121.404 119.914 0.132 0.000 2.508 235 V HA 0.052 4.171 4.120 -0.001 0.000 0.281 235 V C -0.067 176.009 176.094 -0.030 0.000 1.041 235 V CA -0.588 61.725 62.300 0.023 0.000 1.016 235 V CB -0.056 31.821 31.823 0.090 0.000 0.984 235 V HN 0.633 nan 8.190 nan 0.000 0.478 236 H N 3.028 122.122 119.070 0.041 0.000 3.064 236 H HA 0.073 4.628 4.556 -0.001 0.000 0.329 236 H C 1.448 176.738 175.328 -0.063 0.000 1.020 236 H CA 0.824 56.864 56.048 -0.012 0.000 1.402 236 H CB 0.721 30.485 29.762 0.004 0.000 1.379 236 H HN 0.842 nan 8.280 nan 0.000 0.594 237 G N 2.621 111.390 108.800 -0.052 0.000 2.432 237 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.219 237 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.219 237 G C 1.865 176.805 174.900 0.066 0.000 1.135 237 G CA 0.627 45.601 45.100 -0.210 0.000 0.767 237 G HN 0.754 nan 8.290 nan 0.000 0.550 238 G N 0.607 109.451 108.800 0.072 0.000 2.446 238 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 238 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 238 G C 1.786 176.740 174.900 0.091 0.000 1.168 238 G CA 1.252 46.398 45.100 0.077 0.000 0.771 238 G HN 0.314 nan 8.290 nan 0.000 0.551 239 V N 1.043 121.018 119.914 0.100 0.000 2.255 239 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 239 V C 3.185 179.319 176.094 0.067 0.000 1.051 239 V CA 2.499 64.841 62.300 0.070 0.000 1.018 239 V CB -1.118 30.756 31.823 0.086 0.000 0.641 239 V HN 0.416 nan 8.190 nan 0.000 0.445 240 T N -0.269 114.360 114.554 0.124 0.000 2.720 240 T HA -0.260 4.089 4.350 -0.001 0.000 0.268 240 T C 1.867 176.673 174.700 0.176 0.000 1.037 240 T CA 2.065 64.265 62.100 0.166 0.000 1.144 240 T CB -0.321 68.733 68.868 0.310 0.000 0.864 240 T HN 0.320 nan 8.240 nan 0.000 0.444 241 M N 0.444 120.178 119.600 0.223 0.000 2.132 241 M HA -0.049 4.430 4.480 -0.001 0.000 0.263 241 M C 2.398 178.807 176.300 0.182 0.000 1.065 241 M CA 1.453 56.893 55.300 0.233 0.000 1.122 241 M CB -0.253 32.486 32.600 0.231 0.000 1.365 241 M HN 0.096 nan 8.290 nan 0.000 0.411 242 K N 0.946 121.415 120.400 0.116 0.000 2.009 242 K HA -0.177 4.142 4.320 -0.001 0.000 0.210 242 K C 1.773 178.389 176.600 0.026 0.000 1.049 242 K CA 1.490 57.819 56.287 0.070 0.000 0.929 242 K CB -0.253 32.269 32.500 0.036 0.000 0.714 242 K HN 0.269 nan 8.250 nan 0.000 0.440 243 L N 0.414 121.634 121.223 -0.005 0.000 2.043 243 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 243 L C 2.676 179.517 176.870 -0.048 0.000 1.075 243 L CA 1.571 56.384 54.840 -0.046 0.000 0.752 243 L CB -0.386 41.627 42.059 -0.077 0.000 0.891 243 L HN 0.347 nan 8.230 nan 0.000 0.432 244 M N -0.636 118.961 119.600 -0.005 0.000 2.159 244 M HA -0.244 4.235 4.480 -0.001 0.000 0.263 244 M C 1.888 177.978 176.300 -0.349 0.000 1.063 244 M CA 1.979 57.236 55.300 -0.071 0.000 1.110 244 M CB -0.484 32.200 32.600 0.140 0.000 1.374 244 M HN 0.219 nan 8.290 nan 0.000 0.411 245 D N 0.215 120.499 120.400 -0.194 0.000 2.117 245 D HA -0.152 4.487 4.640 -0.001 0.000 0.198 245 D C 1.734 177.925 176.300 -0.181 0.000 0.982 245 D CA 1.292 55.128 54.000 -0.272 0.000 0.828 245 D CB 0.132 41.006 40.800 0.124 0.000 0.967 245 D HN 0.333 nan 8.370 nan 0.000 0.464 246 E N -0.522 119.617 120.200 -0.102 0.000 2.070 246 E HA -0.182 4.168 4.350 -0.001 0.000 0.197 246 E C 2.237 178.755 176.600 -0.137 0.000 1.004 246 E CA 1.222 57.571 56.400 -0.086 0.000 0.805 246 E CB 0.049 29.716 29.700 -0.055 0.000 0.744 246 E HN 0.176 nan 8.360 nan 0.000 0.451 247 V N 0.987 120.800 119.914 -0.169 0.000 2.307 247 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 247 V C 2.285 178.243 176.094 -0.226 0.000 1.045 247 V CA 1.761 63.962 62.300 -0.165 0.000 1.024 247 V CB -0.766 30.977 31.823 -0.133 0.000 0.651 247 V HN 0.352 nan 8.190 nan 0.000 0.449 248 A N 0.647 123.259 122.820 -0.347 0.000 1.892 248 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 248 A C 2.430 179.712 177.584 -0.503 0.000 1.188 248 A CA 2.234 54.049 52.037 -0.371 0.000 0.631 248 A CB -1.387 17.304 19.000 -0.515 0.000 0.822 248 A HN 0.540 nan 8.150 nan 0.000 0.447 249 G N 0.006 108.532 108.800 -0.456 0.000 2.459 249 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 249 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 249 G C 1.543 176.241 174.900 -0.336 0.000 1.183 249 G CA 1.215 46.017 45.100 -0.496 0.000 0.776 249 G HN 0.488 nan 8.290 nan 0.000 0.552 250 I N 0.265 120.710 120.570 -0.209 0.000 2.163 250 I HA -0.206 3.963 4.170 -0.001 0.000 0.243 250 I C 2.835 178.870 176.117 -0.137 0.000 1.085 250 I CA 0.697 61.913 61.300 -0.141 0.000 1.347 250 I CB -0.307 37.630 38.000 -0.106 0.000 1.044 250 I HN 0.051 nan 8.210 nan 0.000 0.408 251 V N 0.920 120.739 119.914 -0.158 0.000 2.287 251 V HA -0.340 3.779 4.120 -0.001 0.000 0.248 251 V C 2.696 178.737 176.094 -0.088 0.000 1.053 251 V CA 2.113 64.352 62.300 -0.102 0.000 1.027 251 V CB -1.063 30.705 31.823 -0.092 0.000 0.646 251 V HN 0.526 nan 8.190 nan 0.000 0.447 252 A N -0.047 122.641 122.820 -0.219 0.000 1.865 252 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 252 A C 2.461 180.012 177.584 -0.055 0.000 1.191 252 A CA 2.352 54.277 52.037 -0.186 0.000 0.623 252 A CB -0.981 17.725 19.000 -0.489 0.000 0.826 252 A HN 0.595 nan 8.150 nan 0.000 0.444 253 A N -0.177 122.583 122.820 -0.101 0.000 1.873 253 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 253 A C 2.236 179.832 177.584 0.021 0.000 1.193 253 A CA 1.731 53.748 52.037 -0.033 0.000 0.629 253 A CB -0.586 18.383 19.000 -0.052 0.000 0.826 253 A HN 0.497 nan 8.150 nan 0.000 0.447 254 R N -1.348 119.164 120.500 0.020 0.000 2.103 254 R HA -0.206 4.133 4.340 -0.001 0.000 0.242 254 R C 2.151 178.575 176.300 0.208 0.000 1.142 254 R CA 1.985 58.123 56.100 0.063 0.000 0.960 254 R CB -0.857 29.436 30.300 -0.011 0.000 0.858 254 R HN 0.886 nan 8.270 nan 0.000 0.439 255 H N -0.734 118.398 119.070 0.102 0.000 2.436 255 H HA 0.014 4.569 4.556 -0.001 0.000 0.294 255 H C 1.702 177.063 175.328 0.055 0.000 1.048 255 H CA 1.443 57.562 56.048 0.118 0.000 1.353 255 H CB 0.169 29.972 29.762 0.067 0.000 1.414 255 H HN 0.100 nan 8.280 nan 0.000 0.536 256 C N 0.607 119.974 119.300 0.112 0.000 2.611 256 C HA 0.148 4.607 4.460 -0.001 0.000 0.282 256 C C 0.696 175.692 174.990 0.011 0.000 1.321 256 C CA 0.170 59.219 59.018 0.051 0.000 1.747 256 C CB -0.087 27.707 27.740 0.090 0.000 2.124 256 C HN 0.644 nan 8.230 nan 0.000 0.531 257 K N 0.837 121.254 120.400 0.029 0.000 3.035 257 K HA -0.217 4.103 4.320 -0.001 0.000 0.262 257 K C 0.045 176.655 176.600 0.016 0.000 1.024 257 K CA 1.057 57.358 56.287 0.023 0.000 0.748 257 K CB -2.111 30.399 32.500 0.016 0.000 1.247 257 K HN 0.614 nan 8.250 nan 0.000 0.482 258 T N -0.691 113.876 114.554 0.022 0.000 2.778 258 T HA 0.319 4.668 4.350 -0.001 0.000 0.293 258 T C -1.309 173.408 174.700 0.029 0.000 1.144 258 T CA -0.732 61.382 62.100 0.024 0.000 1.010 258 T CB 1.681 70.565 68.868 0.028 0.000 1.325 258 T HN 0.261 nan 8.240 nan 0.000 0.515 259 N N 0.874 119.594 118.700 0.033 0.000 2.513 259 N HA 0.434 5.173 4.740 -0.001 0.000 0.268 259 N C -0.547 175.001 175.510 0.063 0.000 1.180 259 N CA -0.047 53.028 53.050 0.042 0.000 0.948 259 N CB -0.197 38.314 38.487 0.040 0.000 1.083 259 N HN 0.601 nan 8.380 nan 0.000 0.455 260 I N 0.183 120.802 120.570 0.082 0.000 2.730 260 I HA 0.688 4.858 4.170 -0.001 0.000 0.298 260 I C -0.652 175.592 176.117 0.211 0.000 1.089 260 I CA -1.283 60.103 61.300 0.144 0.000 1.041 260 I CB 1.877 39.943 38.000 0.110 0.000 1.235 260 I HN 0.230 nan 8.210 nan 0.000 0.423 261 V N -0.177 119.893 119.914 0.261 0.000 3.007 261 V HA 0.657 4.776 4.120 -0.001 0.000 0.311 261 V C -0.028 176.117 176.094 0.084 0.000 1.120 261 V CA -0.592 61.834 62.300 0.210 0.000 0.980 261 V CB 1.464 33.344 31.823 0.096 0.000 1.033 261 V HN 0.850 nan 8.190 nan 0.000 0.429 262 T N 2.677 117.132 114.554 -0.166 0.000 2.834 262 T HA 0.518 4.867 4.350 -0.001 0.000 0.298 262 T C 1.093 175.659 174.700 -0.224 0.000 0.966 262 T CA 0.504 62.279 62.100 -0.542 0.000 1.141 262 T CB 1.340 69.997 68.868 -0.350 0.000 0.905 262 T HN 1.273 nan 8.240 nan 0.000 0.535 263 A N 3.397 126.096 122.820 -0.202 0.000 1.920 263 A HA 0.451 4.771 4.320 -0.001 0.000 0.209 263 A C 1.160 178.697 177.584 -0.080 0.000 1.229 263 A CA 0.410 52.399 52.037 -0.080 0.000 0.671 263 A CB 0.122 19.110 19.000 -0.019 0.000 0.886 263 A HN 0.908 nan 8.150 nan 0.000 0.461 264 S N -1.972 113.666 115.700 -0.103 0.000 2.565 264 S HA 0.599 5.069 4.470 -0.001 0.000 0.269 264 S C -1.319 173.181 174.600 -0.167 0.000 1.153 264 S CA -0.558 57.578 58.200 -0.106 0.000 0.835 264 S CB 1.450 64.610 63.200 -0.066 0.000 1.122 264 S HN 0.537 nan 8.310 nan 0.000 0.462 265 V N 1.631 121.403 119.914 -0.238 0.000 2.540 265 V HA 0.709 4.828 4.120 -0.001 0.000 0.302 265 V C -1.048 174.894 176.094 -0.253 0.000 1.035 265 V CA -0.410 61.636 62.300 -0.424 0.000 0.873 265 V CB 1.622 33.030 31.823 -0.692 0.000 0.992 265 V HN 0.991 nan 8.190 nan 0.000 0.428 266 D N 2.964 123.256 120.400 -0.179 0.000 2.646 266 D HA 0.701 5.340 4.640 -0.001 0.000 0.245 266 D C 0.087 176.355 176.300 -0.052 0.000 1.099 266 D CA 0.459 54.408 54.000 -0.086 0.000 0.849 266 D CB 1.977 42.759 40.800 -0.030 0.000 1.448 266 D HN 1.137 nan 8.370 nan 0.000 0.489 267 A N 3.268 126.051 122.820 -0.063 0.000 2.429 267 A HA -0.179 4.140 4.320 -0.001 0.000 0.290 267 A C -0.155 177.336 177.584 -0.154 0.000 1.439 267 A CA 0.325 52.325 52.037 -0.061 0.000 0.731 267 A CB -2.221 16.799 19.000 0.033 0.000 1.138 267 A HN 0.489 nan 8.150 nan 0.000 0.384 268 I N 1.867 122.314 120.570 -0.205 0.000 2.337 268 I HA 0.177 4.346 4.170 -0.001 0.000 0.291 268 I C 0.277 176.149 176.117 -0.409 0.000 1.046 268 I CA -0.260 60.841 61.300 -0.332 0.000 1.324 268 I CB 0.601 38.412 38.000 -0.315 0.000 1.409 268 I HN 0.457 nan 8.210 nan 0.000 0.494 269 N N 6.774 125.158 118.700 -0.528 0.000 2.392 269 N HA 0.378 5.117 4.740 -0.001 0.000 0.283 269 N C -1.044 173.965 175.510 -0.835 0.000 1.003 269 N CA -0.425 52.287 53.050 -0.563 0.000 0.892 269 N CB 1.778 39.965 38.487 -0.500 0.000 1.193 269 N HN 0.288 nan 8.380 nan 0.000 0.487 270 F N 2.433 122.196 119.950 -0.310 0.000 2.334 270 F HA 0.258 4.784 4.527 -0.001 0.000 0.365 270 F C 1.817 177.490 175.800 -0.212 0.000 1.124 270 F CA -0.598 57.269 58.000 -0.222 0.000 1.166 270 F CB 0.565 39.505 39.000 -0.101 0.000 1.355 270 F HN 0.466 nan 8.300 nan 0.000 0.532 271 H N 0.160 119.301 119.070 0.119 0.000 2.502 271 H HA 0.063 4.618 4.556 -0.002 0.000 0.283 271 H C 0.127 175.512 175.328 0.096 0.000 1.015 271 H CA 0.822 56.921 56.048 0.085 0.000 1.298 271 H CB 0.407 30.209 29.762 0.066 0.000 1.411 271 H HN 0.423 nan 8.280 nan 0.000 0.556 272 D N -0.341 120.204 120.400 0.241 0.000 2.685 272 D HA 0.137 4.776 4.640 -0.001 0.000 0.236 272 D C -0.860 175.532 176.300 0.153 0.000 1.233 272 D CA -0.630 53.460 54.000 0.150 0.000 0.760 272 D CB 1.859 42.747 40.800 0.147 0.000 1.410 272 D HN -0.071 nan 8.370 nan 0.000 0.439 273 K N 0.817 121.209 120.400 -0.013 0.000 2.276 273 K HA 0.500 4.819 4.320 -0.001 0.000 0.259 273 K C -0.048 176.642 176.600 0.150 0.000 1.001 273 K CA -0.019 56.218 56.287 -0.083 0.000 0.927 273 K CB 0.821 33.019 32.500 -0.503 0.000 0.969 273 K HN 0.265 nan 8.250 nan 0.000 0.490 274 I N 2.609 123.288 120.570 0.182 0.000 2.418 274 I HA 0.304 4.473 4.170 -0.001 0.000 0.287 274 I C -0.488 175.814 176.117 0.309 0.000 1.008 274 I CA -1.089 60.369 61.300 0.263 0.000 1.104 274 I CB 1.656 39.772 38.000 0.194 0.000 1.264 274 I HN 0.559 nan 8.210 nan 0.000 0.438 275 R N 4.517 125.203 120.500 0.310 0.000 2.720 275 R HA 0.543 4.882 4.340 -0.001 0.000 0.272 275 R C -0.651 175.730 176.300 0.136 0.000 0.991 275 R CA -1.103 55.158 56.100 0.267 0.000 1.010 275 R CB 0.486 30.954 30.300 0.280 0.000 1.141 275 R HN 0.285 nan 8.270 nan 0.000 0.494 276 K N 0.789 121.225 120.400 0.060 0.000 2.578 276 K HA 0.030 4.349 4.320 -0.001 0.000 0.279 276 K C 0.584 177.208 176.600 0.040 0.000 0.983 276 K CA 1.793 58.098 56.287 0.031 0.000 1.078 276 K CB -0.057 32.435 32.500 -0.013 0.000 0.852 276 K HN 0.922 nan 8.250 nan 0.000 0.490 277 G N 1.868 110.687 108.800 0.032 0.000 2.160 277 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 277 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 277 G C 0.069 174.992 174.900 0.038 0.000 1.022 277 G CA -0.114 45.000 45.100 0.024 0.000 0.741 277 G HN 0.599 nan 8.290 nan 0.000 0.508 278 C N -0.684 118.648 119.300 0.054 0.000 2.351 278 C HA 0.737 5.196 4.460 -0.001 0.000 0.359 278 C C 0.942 175.947 174.990 0.026 0.000 1.193 278 C CA -0.739 58.311 59.018 0.053 0.000 2.270 278 C CB 1.682 29.468 27.740 0.077 0.000 2.369 278 C HN 0.413 nan 8.230 nan 0.000 0.553 279 V N 3.825 123.745 119.914 0.009 0.000 2.398 279 V HA 0.428 4.547 4.120 -0.001 0.000 0.286 279 V C 0.076 176.172 176.094 0.002 0.000 1.026 279 V CA -0.143 62.158 62.300 0.001 0.000 0.868 279 V CB 1.121 32.937 31.823 -0.011 0.000 0.982 279 V HN 0.724 nan 8.190 nan 0.000 0.443 280 I N 1.716 122.309 120.570 0.038 0.000 2.412 280 I HA 0.681 4.850 4.170 -0.001 0.000 0.296 280 I C -0.251 175.881 176.117 0.025 0.000 0.987 280 I CA -0.128 61.183 61.300 0.019 0.000 1.180 280 I CB 2.045 40.075 38.000 0.049 0.000 1.340 280 I HN 0.441 nan 8.210 nan 0.000 0.455 281 T N 7.264 121.812 114.554 -0.010 0.000 2.758 281 T HA 0.589 4.938 4.350 -0.001 0.000 0.285 281 T C -0.243 174.451 174.700 -0.010 0.000 0.981 281 T CA -0.158 61.938 62.100 -0.006 0.000 0.965 281 T CB 0.980 69.837 68.868 -0.019 0.000 0.927 281 T HN 0.390 nan 8.240 nan 0.000 0.448 282 I N 3.752 124.320 120.570 -0.004 0.000 2.330 282 I HA 0.392 4.561 4.170 -0.001 0.000 0.289 282 I C 0.370 176.473 176.117 -0.024 0.000 1.001 282 I CA -0.162 61.129 61.300 -0.015 0.000 1.193 282 I CB 1.436 39.425 38.000 -0.018 0.000 1.345 282 I HN 0.637 nan 8.210 nan 0.000 0.461 283 S N 3.654 119.339 115.700 -0.025 0.000 2.526 283 S HA 0.959 5.428 4.470 -0.001 0.000 0.293 283 S C -0.357 174.227 174.600 -0.026 0.000 1.092 283 S CA -0.818 57.367 58.200 -0.025 0.000 0.980 283 S CB 1.938 65.128 63.200 -0.016 0.000 1.048 283 S HN 0.773 nan 8.310 nan 0.000 0.483 284 G N 1.093 109.876 108.800 -0.028 0.000 2.563 284 G HA2 0.795 4.754 3.960 -0.001 0.000 0.302 284 G HA3 0.795 4.754 3.960 -0.001 0.000 0.302 284 G C -1.113 173.788 174.900 0.002 0.000 1.301 284 G CA -1.188 43.900 45.100 -0.020 0.000 0.965 284 G HN 1.014 nan 8.290 nan 0.000 0.480 285 R N 0.452 120.973 120.500 0.034 0.000 2.680 285 R HA 0.645 4.984 4.340 -0.001 0.000 0.269 285 R C -1.220 175.125 176.300 0.076 0.000 1.026 285 R CA -1.073 55.058 56.100 0.050 0.000 0.889 285 R CB 1.490 31.826 30.300 0.060 0.000 1.241 285 R HN 0.500 nan 8.270 nan 0.000 0.463 286 M N 1.842 121.480 119.600 0.062 0.000 2.233 286 M HA 0.176 4.655 4.480 -0.001 0.000 0.350 286 M C 0.601 176.963 176.300 0.103 0.000 1.176 286 M CA 0.706 56.035 55.300 0.048 0.000 1.150 286 M CB 1.446 34.026 32.600 -0.033 0.000 1.530 286 M HN 0.919 nan 8.290 nan 0.000 0.459 287 T N 1.562 116.190 114.554 0.124 0.000 3.058 287 T HA 0.314 4.663 4.350 -0.001 0.000 0.247 287 T C -0.163 174.637 174.700 0.165 0.000 0.987 287 T CA -0.253 61.945 62.100 0.163 0.000 1.062 287 T CB 0.072 69.040 68.868 0.167 0.000 1.048 287 T HN 0.555 nan 8.240 nan 0.000 0.468 288 F N 2.340 122.194 119.950 -0.160 0.000 2.641 288 F HA 0.596 5.122 4.527 -0.001 0.000 0.308 288 F C -1.699 173.911 175.800 -0.317 0.000 1.105 288 F CA -0.556 57.158 58.000 -0.478 0.000 0.964 288 F CB 1.978 40.566 39.000 -0.687 0.000 1.294 288 F HN 0.233 nan 8.300 nan 0.000 0.442 289 T N 1.155 114.886 114.554 -1.372 0.000 2.876 289 T HA 0.684 5.034 4.350 -0.001 0.000 0.289 289 T C -0.296 173.458 174.700 -1.577 0.000 1.014 289 T CA -0.168 61.301 62.100 -1.051 0.000 0.986 289 T CB 1.399 70.018 68.868 -0.414 0.000 1.021 289 T HN 0.867 nan 8.240 nan 0.000 0.458 290 S N 1.747 116.841 115.700 -1.009 0.000 2.521 290 S HA 0.321 4.790 4.470 -0.001 0.000 0.278 290 S C 1.257 175.666 174.600 -0.319 0.000 1.140 290 S CA -0.558 57.233 58.200 -0.682 0.000 1.028 290 S CB 0.212 62.974 63.200 -0.730 0.000 1.203 290 S HN 0.840 nan 8.310 nan 0.000 0.491 291 N N 0.226 118.832 118.700 -0.156 0.000 2.216 291 N HA -0.002 4.737 4.740 -0.001 0.000 0.183 291 N C 0.965 176.450 175.510 -0.041 0.000 1.017 291 N CA 0.781 53.792 53.050 -0.065 0.000 0.861 291 N CB -0.098 38.384 38.487 -0.008 0.000 0.986 291 N HN 0.508 nan 8.380 nan 0.000 0.428 292 K N -0.032 120.354 120.400 -0.023 0.000 2.447 292 K HA 0.116 4.436 4.320 -0.001 0.000 0.205 292 K C -0.631 175.983 176.600 0.023 0.000 1.059 292 K CA -0.211 56.084 56.287 0.013 0.000 1.065 292 K CB 1.182 33.707 32.500 0.042 0.000 0.885 292 K HN 0.094 nan 8.250 nan 0.000 0.545 293 S N -0.093 115.594 115.700 -0.021 0.000 2.588 293 S HA 0.645 5.114 4.470 -0.001 0.000 0.275 293 S C -0.749 173.816 174.600 -0.060 0.000 1.130 293 S CA -0.970 57.239 58.200 0.014 0.000 0.855 293 S CB 1.818 65.074 63.200 0.093 0.000 1.116 293 S HN 0.006 nan 8.310 nan 0.000 0.472 294 M N 1.874 121.487 119.600 0.022 0.000 2.259 294 M HA 0.472 4.951 4.480 -0.001 0.000 0.304 294 M C -0.671 175.691 176.300 0.103 0.000 1.019 294 M CA -0.261 55.029 55.300 -0.016 0.000 0.922 294 M CB 2.227 34.818 32.600 -0.015 0.000 1.600 294 M HN 0.831 nan 8.290 nan 0.000 0.433 295 E N 3.844 124.102 120.200 0.095 0.000 2.156 295 E HA 0.583 4.932 4.350 -0.001 0.000 0.279 295 E C -1.585 175.135 176.600 0.199 0.000 0.965 295 E CA -0.408 56.106 56.400 0.190 0.000 0.789 295 E CB 1.165 30.977 29.700 0.186 0.000 1.098 295 E HN 0.613 nan 8.360 nan 0.000 0.397 296 I N 3.576 124.323 120.570 0.296 0.000 2.465 296 I HA 0.215 4.384 4.170 -0.001 0.000 0.291 296 I C -0.164 176.168 176.117 0.359 0.000 1.014 296 I CA -0.662 60.796 61.300 0.263 0.000 1.093 296 I CB 1.950 40.066 38.000 0.192 0.000 1.267 296 I HN 0.503 nan 8.210 nan 0.000 0.431 297 E N 6.088 126.463 120.200 0.291 0.000 2.167 297 E HA 0.480 4.829 4.350 -0.001 0.000 0.284 297 E C -1.538 175.102 176.600 0.067 0.000 1.016 297 E CA -0.523 55.990 56.400 0.188 0.000 0.817 297 E CB 1.392 31.213 29.700 0.201 0.000 1.080 297 E HN 0.372 nan 8.360 nan 0.000 0.397 298 V N 6.391 126.323 119.914 0.030 0.000 2.495 298 V HA 0.391 4.510 4.120 -0.001 0.000 0.298 298 V C -0.147 175.926 176.094 -0.034 0.000 1.031 298 V CA -0.722 61.586 62.300 0.013 0.000 0.871 298 V CB 1.348 33.203 31.823 0.053 0.000 0.988 298 V HN 0.649 nan 8.190 nan 0.000 0.432 299 L N 4.978 126.183 121.223 -0.031 0.000 2.365 299 L HA 0.729 5.068 4.340 -0.001 0.000 0.273 299 L C -0.889 175.970 176.870 -0.019 0.000 1.000 299 L CA -0.929 53.892 54.840 -0.031 0.000 0.819 299 L CB 2.266 44.306 42.059 -0.031 0.000 1.284 299 L HN 0.356 nan 8.230 nan 0.000 0.418 300 V N 1.029 120.938 119.914 -0.009 0.000 2.409 300 V HA 0.452 4.571 4.120 -0.001 0.000 0.291 300 V C -0.746 175.328 176.094 -0.033 0.000 1.020 300 V CA -0.704 61.591 62.300 -0.008 0.000 0.848 300 V CB 1.694 33.528 31.823 0.018 0.000 0.990 300 V HN 0.620 nan 8.190 nan 0.000 0.430 301 D N 2.880 123.238 120.400 -0.070 0.000 2.299 301 D HA 0.827 5.466 4.640 -0.001 0.000 0.243 301 D C -0.304 175.862 176.300 -0.223 0.000 0.982 301 D CA -0.237 53.675 54.000 -0.146 0.000 0.924 301 D CB 2.512 43.249 40.800 -0.103 0.000 1.238 301 D HN 0.752 nan 8.370 nan 0.000 0.484 302 A N 1.151 123.706 122.820 -0.440 0.000 2.359 302 A HA 0.487 4.806 4.320 -0.001 0.000 0.303 302 A C -1.309 176.085 177.584 -0.315 0.000 1.066 302 A CA -0.815 50.958 52.037 -0.440 0.000 0.730 302 A CB 1.098 19.677 19.000 -0.702 0.000 1.211 302 A HN 0.320 nan 8.150 nan 0.000 0.439 303 D N 3.768 124.100 120.400 -0.114 0.000 2.217 303 D HA 0.511 5.150 4.640 -0.001 0.000 0.243 303 D C -2.621 173.697 176.300 0.031 0.000 1.054 303 D CA -1.082 52.906 54.000 -0.019 0.000 0.838 303 D CB 1.786 42.581 40.800 -0.009 0.000 1.162 303 D HN 0.205 nan 8.370 nan 0.000 0.472 304 P HA 0.141 nan 4.420 nan 0.000 0.274 304 P C 0.227 177.556 177.300 0.048 0.000 1.256 304 P CA -0.397 62.752 63.100 0.083 0.000 0.795 304 P CB 1.283 33.047 31.700 0.106 0.000 1.038 305 V N 0.088 120.025 119.914 0.039 0.000 3.927 305 V HA -0.048 4.071 4.120 -0.001 0.000 0.190 305 V C 2.004 178.111 176.094 0.021 0.000 1.201 305 V CA 0.340 62.654 62.300 0.023 0.000 1.324 305 V CB -0.856 30.975 31.823 0.013 0.000 1.545 305 V HN 0.175 nan 8.190 nan 0.000 0.534 306 V N 2.490 122.415 119.914 0.019 0.000 3.099 306 V HA -0.114 4.006 4.120 -0.001 0.000 0.269 306 V C 0.185 176.289 176.094 0.016 0.000 1.150 306 V CA 1.877 64.185 62.300 0.014 0.000 1.165 306 V CB -1.747 30.082 31.823 0.011 0.000 0.756 306 V HN 0.945 nan 8.190 nan 0.000 0.527 307 D N -2.287 118.126 120.400 0.022 0.000 2.927 307 D HA 0.316 4.955 4.640 -0.001 0.000 0.219 307 D C -0.214 176.103 176.300 0.028 0.000 1.248 307 D CA -0.061 53.953 54.000 0.022 0.000 0.861 307 D CB 1.263 42.076 40.800 0.021 0.000 1.677 307 D HN 0.027 nan 8.370 nan 0.000 0.511 308 S N 0.101 115.815 115.700 0.024 0.000 2.560 308 S HA 0.344 4.813 4.470 -0.001 0.000 0.227 308 S C 0.175 174.791 174.600 0.026 0.000 1.280 308 S CA -0.272 57.944 58.200 0.028 0.000 1.260 308 S CB -0.673 62.541 63.200 0.023 0.000 1.002 308 S HN 0.539 nan 8.310 nan 0.000 0.509 309 S N 0.137 115.854 115.700 0.028 0.000 2.602 309 S HA 0.307 4.776 4.470 -0.001 0.000 0.240 309 S C 0.126 174.743 174.600 0.029 0.000 0.992 309 S CA -0.681 57.533 58.200 0.024 0.000 0.971 309 S CB -0.076 63.135 63.200 0.018 0.000 0.855 309 S HN 0.610 nan 8.310 nan 0.000 0.481 310 Q N 0.986 120.811 119.800 0.042 0.000 2.394 310 Q HA 0.631 4.970 4.340 -0.001 0.000 0.273 310 Q C -1.353 174.695 176.000 0.080 0.000 1.089 310 Q CA -0.789 55.048 55.803 0.056 0.000 0.812 310 Q CB 2.168 30.950 28.738 0.073 0.000 1.353 310 Q HN 0.080 nan 8.270 nan 0.000 0.438 311 K N 1.176 121.636 120.400 0.100 0.000 2.316 311 K HA 0.291 4.610 4.320 -0.001 0.000 0.251 311 K C -0.769 175.945 176.600 0.189 0.000 0.934 311 K CA -0.859 55.494 56.287 0.109 0.000 0.802 311 K CB 1.572 34.114 32.500 0.071 0.000 1.171 311 K HN 0.577 nan 8.250 nan 0.000 0.426 312 R N 3.221 123.798 120.500 0.129 0.000 2.478 312 R HA -0.082 4.257 4.340 -0.001 0.000 0.281 312 R C -0.977 175.418 176.300 0.158 0.000 0.939 312 R CA 0.904 57.058 56.100 0.091 0.000 1.120 312 R CB -0.087 30.226 30.300 0.022 0.000 0.885 312 R HN 0.672 nan 8.270 nan 0.000 0.415 313 Y N 0.768 121.079 120.300 0.018 0.000 2.588 313 Y HA 0.453 5.001 4.550 -0.002 0.000 0.343 313 Y C -1.071 174.839 175.900 0.017 0.000 1.065 313 Y CA -1.873 56.234 58.100 0.012 0.000 1.038 313 Y CB 0.656 39.126 38.460 0.018 0.000 1.297 313 Y HN 0.573 nan 8.280 nan 0.000 0.467 314 R N 1.614 122.187 120.500 0.123 0.000 2.347 314 R HA 0.660 4.999 4.340 -0.001 0.000 0.304 314 R C -0.138 176.276 176.300 0.191 0.000 1.072 314 R CA 0.709 56.836 56.100 0.046 0.000 0.980 314 R CB 0.790 31.064 30.300 -0.044 0.000 0.986 314 R HN 0.965 nan 8.270 nan 0.000 0.448 315 A N 3.370 126.269 122.820 0.132 0.000 2.013 315 A HA 0.608 4.927 4.320 -0.001 0.000 0.204 315 A C 0.214 177.953 177.584 0.258 0.000 1.262 315 A CA 0.759 52.939 52.037 0.238 0.000 0.800 315 A CB 0.091 19.158 19.000 0.112 0.000 0.909 315 A HN 0.797 nan 8.150 nan 0.000 0.472 316 A N -1.065 121.861 122.820 0.177 0.000 2.599 316 A HA 0.738 5.057 4.320 -0.001 0.000 0.290 316 A C -0.581 176.995 177.584 -0.013 0.000 1.101 316 A CA 0.202 52.223 52.037 -0.027 0.000 0.674 316 A CB 0.708 19.612 19.000 -0.160 0.000 1.277 316 A HN 1.446 nan 8.150 nan 0.000 0.419 317 S N -1.132 114.462 115.700 -0.177 0.000 2.587 317 S HA 0.980 5.449 4.470 -0.001 0.000 0.269 317 S C -0.675 173.773 174.600 -0.254 0.000 1.154 317 S CA -0.086 58.030 58.200 -0.141 0.000 0.824 317 S CB 1.109 64.291 63.200 -0.030 0.000 1.118 317 S HN 2.675 nan 8.310 nan 0.000 0.462 318 A N 0.478 123.131 122.820 -0.279 0.000 2.583 318 A HA 0.697 5.016 4.320 -0.001 0.000 0.292 318 A C -2.195 175.182 177.584 -0.345 0.000 1.045 318 A CA -0.824 51.036 52.037 -0.295 0.000 0.672 318 A CB 0.579 19.468 19.000 -0.186 0.000 1.283 318 A HN 0.833 nan 8.150 nan 0.000 0.419 319 F N 1.045 120.982 119.950 -0.022 0.000 2.361 319 F HA 0.598 5.124 4.527 -0.001 0.000 0.364 319 F C -0.211 175.585 175.800 -0.007 0.000 1.117 319 F CA -0.387 57.644 58.000 0.052 0.000 1.071 319 F CB 0.930 39.940 39.000 0.016 0.000 1.188 319 F HN 0.434 nan 8.300 nan 0.000 0.464 320 F N 1.237 121.315 119.950 0.214 0.000 2.375 320 F HA 0.470 4.997 4.527 -0.001 0.000 0.333 320 F C 0.694 176.601 175.800 0.179 0.000 1.104 320 F CA -0.198 57.900 58.000 0.163 0.000 1.149 320 F CB 1.267 40.415 39.000 0.247 0.000 1.190 320 F HN 0.212 nan 8.300 nan 0.000 0.533 321 T N 2.459 117.133 114.554 0.199 0.000 2.847 321 T HA 0.400 4.749 4.350 -0.001 0.000 0.291 321 T C -1.225 173.499 174.700 0.040 0.000 0.998 321 T CA -0.540 61.656 62.100 0.160 0.000 0.967 321 T CB 0.353 69.280 68.868 0.098 0.000 0.954 321 T HN 0.247 nan 8.240 nan 0.000 0.441 322 Y N 1.258 121.632 120.300 0.124 0.000 2.567 322 Y HA 0.754 5.303 4.550 -0.001 0.000 0.333 322 Y C 0.024 175.966 175.900 0.070 0.000 1.106 322 Y CA -0.862 57.297 58.100 0.098 0.000 1.157 322 Y CB 1.662 40.173 38.460 0.085 0.000 1.277 322 Y HN 0.326 nan 8.280 nan 0.000 0.490 323 V N 1.009 121.061 119.914 0.231 0.000 2.841 323 V HA 0.416 4.535 4.120 -0.001 0.000 0.310 323 V C -0.845 175.335 176.094 0.145 0.000 1.090 323 V CA -0.875 61.512 62.300 0.145 0.000 0.930 323 V CB 2.273 34.152 31.823 0.093 0.000 1.014 323 V HN 0.735 nan 8.190 nan 0.000 0.425 324 S N 5.193 120.956 115.700 0.105 0.000 2.462 324 S HA 0.759 5.229 4.470 -0.001 0.000 0.294 324 S C -0.966 173.674 174.600 0.066 0.000 1.144 324 S CA -0.489 57.763 58.200 0.087 0.000 1.088 324 S CB 0.482 63.726 63.200 0.074 0.000 1.009 324 S HN 0.541 nan 8.310 nan 0.000 0.484 325 L N 3.468 124.727 121.223 0.060 0.000 2.346 325 L HA 0.524 4.864 4.340 -0.001 0.000 0.274 325 L C 0.645 177.537 176.870 0.036 0.000 1.007 325 L CA -0.825 54.042 54.840 0.046 0.000 0.818 325 L CB 2.092 44.180 42.059 0.048 0.000 1.284 325 L HN 0.763 nan 8.230 nan 0.000 0.424 326 S N 1.160 116.878 115.700 0.029 0.000 2.641 326 S HA 0.062 4.531 4.470 -0.001 0.000 0.261 326 S C 0.834 175.447 174.600 0.022 0.000 1.257 326 S CA 0.121 58.334 58.200 0.022 0.000 0.983 326 S CB 1.222 64.433 63.200 0.018 0.000 0.990 326 S HN 0.726 nan 8.310 nan 0.000 0.572 327 Q N 0.245 120.055 119.800 0.017 0.000 2.124 327 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 327 Q C 2.081 178.091 176.000 0.016 0.000 0.977 327 Q CA 2.169 57.982 55.803 0.016 0.000 0.850 327 Q CB -0.180 28.566 28.738 0.013 0.000 0.901 327 Q HN 0.937 nan 8.270 nan 0.000 0.429 328 E N -1.829 118.381 120.200 0.015 0.000 2.274 328 E HA -0.034 4.315 4.350 -0.001 0.000 0.194 328 E C 0.969 177.579 176.600 0.017 0.000 0.996 328 E CA 0.796 57.205 56.400 0.015 0.000 0.840 328 E CB 0.103 29.811 29.700 0.013 0.000 0.772 328 E HN 0.294 nan 8.360 nan 0.000 0.491 329 G N 0.887 109.699 108.800 0.020 0.000 2.154 329 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.186 329 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.186 329 G C -0.021 174.894 174.900 0.024 0.000 1.000 329 G CA -0.130 44.984 45.100 0.023 0.000 0.664 329 G HN 0.163 nan 8.290 nan 0.000 0.513 330 R N 0.437 120.951 120.500 0.023 0.000 2.500 330 R HA 0.570 4.909 4.340 -0.001 0.000 0.275 330 R C 0.540 176.857 176.300 0.028 0.000 1.051 330 R CA 0.106 56.221 56.100 0.023 0.000 1.088 330 R CB 0.985 31.297 30.300 0.020 0.000 1.063 330 R HN 0.163 nan 8.270 nan 0.000 0.511 331 S N 2.398 118.116 115.700 0.030 0.000 2.481 331 S HA 0.188 4.657 4.470 -0.001 0.000 0.276 331 S C -0.519 174.101 174.600 0.033 0.000 1.247 331 S CA -0.619 57.602 58.200 0.036 0.000 1.053 331 S CB 0.174 63.398 63.200 0.039 0.000 0.925 331 S HN 0.205 nan 8.310 nan 0.000 0.491 332 L N 7.413 128.657 121.223 0.035 0.000 2.343 332 L HA 0.581 4.920 4.340 -0.001 0.000 0.275 332 L C -1.889 174.996 176.870 0.026 0.000 1.056 332 L CA -2.186 52.670 54.840 0.028 0.000 0.804 332 L CB 0.767 42.842 42.059 0.027 0.000 1.203 332 L HN 0.469 nan 8.230 nan 0.000 0.440 333 P HA 0.046 nan 4.420 nan 0.000 0.267 333 P C -0.711 176.598 177.300 0.015 0.000 1.200 333 P CA -0.027 63.081 63.100 0.012 0.000 0.772 333 P CB 0.720 32.424 31.700 0.006 0.000 0.855 334 V N 5.221 125.143 119.914 0.014 0.000 2.513 334 V HA 0.294 4.414 4.120 -0.001 0.000 0.299 334 V C -2.055 174.063 176.094 0.041 0.000 1.035 334 V CA -2.143 60.180 62.300 0.037 0.000 0.889 334 V CB 1.398 33.243 31.823 0.037 0.000 0.988 334 V HN 0.508 nan 8.190 nan 0.000 0.440 335 P HA 0.066 nan 4.420 nan 0.000 0.262 335 P C -0.590 176.792 177.300 0.137 0.000 1.182 335 P CA -0.047 63.053 63.100 0.001 0.000 0.761 335 P CB 0.234 31.807 31.700 -0.211 0.000 0.795 336 Q N 1.802 121.632 119.800 0.051 0.000 2.352 336 Q HA 0.178 4.517 4.340 -0.001 0.000 0.260 336 Q C -0.152 175.923 176.000 0.124 0.000 0.976 336 Q CA -0.396 55.442 55.803 0.059 0.000 0.881 336 Q CB 0.469 29.209 28.738 0.003 0.000 1.235 336 Q HN 0.369 nan 8.270 nan 0.000 0.419 337 L N 3.052 124.355 121.223 0.133 0.000 2.290 337 L HA 0.252 4.591 4.340 -0.001 0.000 0.284 337 L C -0.676 176.219 176.870 0.043 0.000 1.078 337 L CA -0.396 54.538 54.840 0.156 0.000 0.815 337 L CB 1.029 43.187 42.059 0.165 0.000 1.162 337 L HN 0.385 nan 8.230 nan 0.000 0.435 338 V N 4.391 124.308 119.914 0.006 0.000 2.313 338 V HA 0.642 4.761 4.120 -0.001 0.000 0.278 338 V C -2.449 173.606 176.094 -0.066 0.000 1.017 338 V CA -1.885 60.364 62.300 -0.086 0.000 0.823 338 V CB 0.556 32.334 31.823 -0.075 0.000 1.010 338 V HN 0.709 nan 8.190 nan 0.000 0.443 339 P HA 0.434 nan 4.420 nan 0.000 0.274 339 P C 0.151 177.420 177.300 -0.051 0.000 1.231 339 P CA -0.123 62.942 63.100 -0.058 0.000 0.790 339 P CB 1.368 33.008 31.700 -0.100 0.000 0.951 340 E N -0.821 119.372 120.200 -0.011 0.000 2.564 340 E HA 0.031 4.380 4.350 -0.001 0.000 0.203 340 E C 0.539 177.139 176.600 -0.000 0.000 0.867 340 E CA 0.278 56.672 56.400 -0.010 0.000 1.250 340 E CB 0.055 29.756 29.700 0.001 0.000 1.215 340 E HN 0.573 nan 8.360 nan 0.000 0.566 341 T N -0.530 114.033 114.554 0.015 0.000 2.810 341 T HA 0.136 4.485 4.350 -0.001 0.000 0.277 341 T C 1.166 175.879 174.700 0.022 0.000 0.973 341 T CA -0.610 61.502 62.100 0.019 0.000 0.949 341 T CB 1.073 69.957 68.868 0.026 0.000 1.075 341 T HN -0.179 nan 8.240 nan 0.000 0.537 342 E N 0.888 121.102 120.200 0.023 0.000 2.023 342 E HA -0.150 4.199 4.350 -0.001 0.000 0.196 342 E C 1.817 178.441 176.600 0.040 0.000 1.003 342 E CA 1.617 58.033 56.400 0.027 0.000 0.809 342 E CB -0.566 29.148 29.700 0.024 0.000 0.755 342 E HN 0.690 nan 8.360 nan 0.000 0.449 343 D N 0.933 121.361 120.400 0.045 0.000 2.144 343 D HA -0.117 4.523 4.640 -0.001 0.000 0.199 343 D C 1.835 178.184 176.300 0.081 0.000 0.984 343 D CA 0.843 54.878 54.000 0.059 0.000 0.834 343 D CB -0.283 40.550 40.800 0.055 0.000 0.955 343 D HN 0.331 nan 8.370 nan 0.000 0.465 344 E N 0.432 120.679 120.200 0.078 0.000 2.106 344 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 344 E C 1.891 178.570 176.600 0.133 0.000 0.984 344 E CA 0.747 57.211 56.400 0.105 0.000 0.806 344 E CB 0.071 29.818 29.700 0.079 0.000 0.750 344 E HN 0.263 nan 8.360 nan 0.000 0.458 345 K N 0.831 121.281 120.400 0.083 0.000 2.103 345 K HA -0.117 4.203 4.320 -0.001 0.000 0.204 345 K C 2.144 178.828 176.600 0.141 0.000 1.052 345 K CA 0.838 57.176 56.287 0.084 0.000 0.945 345 K CB 0.014 32.529 32.500 0.025 0.000 0.722 345 K HN -0.072 nan 8.250 nan 0.000 0.443 346 K N 1.326 121.789 120.400 0.105 0.000 2.001 346 K HA -0.123 4.196 4.320 -0.001 0.000 0.208 346 K C 2.109 178.773 176.600 0.108 0.000 1.048 346 K CA 1.267 57.609 56.287 0.092 0.000 0.932 346 K CB 0.071 32.610 32.500 0.065 0.000 0.715 346 K HN -0.016 nan 8.250 nan 0.000 0.437 347 R N -0.531 120.044 120.500 0.124 0.000 2.096 347 R HA -0.139 4.201 4.340 -0.001 0.000 0.235 347 R C 2.273 178.651 176.300 0.129 0.000 1.127 347 R CA 1.523 57.694 56.100 0.118 0.000 0.968 347 R CB -0.372 30.013 30.300 0.142 0.000 0.861 347 R HN 0.250 nan 8.270 nan 0.000 0.440 348 F N 1.873 121.866 119.950 0.071 0.000 2.134 348 F HA -0.229 4.297 4.527 -0.001 0.000 0.299 348 F C 2.373 178.211 175.800 0.064 0.000 1.097 348 F CA 1.743 59.822 58.000 0.131 0.000 1.264 348 F CB -0.034 39.046 39.000 0.134 0.000 1.001 348 F HN -0.078 nan 8.300 nan 0.000 0.479 349 E N 0.674 121.023 120.200 0.248 0.000 2.031 349 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 349 E C 2.055 178.600 176.600 -0.091 0.000 0.994 349 E CA 2.013 58.476 56.400 0.104 0.000 0.800 349 E CB -0.321 29.439 29.700 0.101 0.000 0.752 349 E HN 0.540 nan 8.360 nan 0.000 0.447 350 E N -0.748 119.399 120.200 -0.088 0.000 2.118 350 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 350 E C 2.053 178.455 176.600 -0.330 0.000 0.992 350 E CA 0.968 57.271 56.400 -0.162 0.000 0.804 350 E CB -0.368 29.269 29.700 -0.105 0.000 0.741 350 E HN 0.418 nan 8.360 nan 0.000 0.458 351 G N 1.725 110.272 108.800 -0.422 0.000 2.421 351 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.216 351 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.216 351 G C 1.462 175.654 174.900 -1.180 0.000 1.171 351 G CA 0.957 45.638 45.100 -0.698 0.000 0.775 351 G HN 0.138 nan 8.290 nan 0.000 0.543 352 K N 0.346 119.946 120.400 -1.333 0.000 2.074 352 K HA -0.086 4.233 4.320 -0.001 0.000 0.209 352 K C 2.617 178.927 176.600 -0.483 0.000 1.048 352 K CA 1.593 57.218 56.287 -1.103 0.000 0.926 352 K CB -0.684 31.566 32.500 -0.417 0.000 0.713 352 K HN 0.243 nan 8.250 nan 0.000 0.444 353 G N 1.030 109.623 108.800 -0.344 0.000 2.480 353 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.216 353 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.216 353 G C 1.447 176.215 174.900 -0.220 0.000 1.200 353 G CA 0.917 45.890 45.100 -0.213 0.000 0.782 353 G HN 0.328 nan 8.290 nan 0.000 0.554 354 R N -1.039 119.291 120.500 -0.284 0.000 2.127 354 R HA -0.105 4.234 4.340 -0.001 0.000 0.238 354 R C 2.303 178.489 176.300 -0.190 0.000 1.134 354 R CA 1.312 57.264 56.100 -0.245 0.000 0.975 354 R CB -0.490 29.609 30.300 -0.336 0.000 0.865 354 R HN 0.550 nan 8.270 nan 0.000 0.447 355 Y N 1.510 121.588 120.300 -0.370 0.000 2.133 355 Y HA -0.160 4.389 4.550 -0.001 0.000 0.287 355 Y C 1.913 177.722 175.900 -0.152 0.000 1.134 355 Y CA 1.389 59.338 58.100 -0.252 0.000 1.133 355 Y CB -0.337 37.923 38.460 -0.334 0.000 0.987 355 Y HN -0.093 nan 8.280 nan 0.000 0.502 356 L N -0.001 121.092 121.223 -0.217 0.000 2.012 356 L HA -0.289 4.050 4.340 -0.001 0.000 0.210 356 L C 2.598 179.337 176.870 -0.220 0.000 1.073 356 L CA 1.861 56.560 54.840 -0.235 0.000 0.748 356 L CB -0.755 41.246 42.059 -0.097 0.000 0.891 356 L HN 0.277 nan 8.230 nan 0.000 0.431 357 Q N -0.629 119.069 119.800 -0.169 0.000 2.096 357 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 357 Q C 2.339 178.251 176.000 -0.145 0.000 0.982 357 Q CA 1.768 57.490 55.803 -0.135 0.000 0.850 357 Q CB -0.142 28.529 28.738 -0.110 0.000 0.901 357 Q HN 0.493 nan 8.270 nan 0.000 0.422 358 M N -0.019 119.476 119.600 -0.174 0.000 2.159 358 M HA -0.187 4.292 4.480 -0.001 0.000 0.263 358 M C 1.957 178.148 176.300 -0.180 0.000 1.063 358 M CA 1.126 56.331 55.300 -0.157 0.000 1.110 358 M CB -0.026 32.489 32.600 -0.141 0.000 1.374 358 M HN -0.037 nan 8.290 nan 0.000 0.411 359 K N 0.379 120.614 120.400 -0.274 0.000 2.063 359 K HA -0.090 4.229 4.320 -0.001 0.000 0.208 359 K C 2.036 178.547 176.600 -0.148 0.000 1.048 359 K CA 1.685 57.827 56.287 -0.241 0.000 0.928 359 K CB -0.678 31.625 32.500 -0.329 0.000 0.713 359 K HN 0.352 nan 8.250 nan 0.000 0.442 360 A N 2.103 124.842 122.820 -0.135 0.000 1.902 360 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 360 A C 1.116 178.655 177.584 -0.075 0.000 1.181 360 A CA 1.132 53.114 52.037 -0.092 0.000 0.623 360 A CB -0.207 18.743 19.000 -0.082 0.000 0.818 360 A HN 0.144 nan 8.150 nan 0.000 0.443 361 K N 0.000 120.353 120.400 -0.079 0.000 2.780 361 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 361 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 361 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 361 K HN 0.000 nan 8.250 nan 0.000 0.543