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_F DATA FIRST_RESID 209 DATA SEQUENCE EPNTVSYSQS SLIHLVGPSD CTLHGFVHGG VTMKLMDEVA GIVAARHCKT DATA SEQUENCE NIVTASVDAI NFHDKIRKGC VITISGRMTF TSNKSMEIEV LVDADPVVXX DATA SEQUENCE XQKRYRAASA FFTYVSLSQE GRSLPVPQLV PETEDEKKRF EEGKGRYLQM DATA SEQUENCE KA 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 209 E HA 0.000 nan 4.350 nan 0.000 0.291 209 E C 0.000 176.516 176.600 -0.141 0.000 1.382 209 E CA 0.000 56.338 56.400 -0.104 0.000 0.976 209 E CB 0.000 29.633 29.700 -0.112 0.000 0.812 210 P HA 0.268 nan 4.420 nan 0.000 0.271 210 P C -0.444 176.756 177.300 -0.166 0.000 1.244 210 P CA -0.274 62.762 63.100 -0.106 0.000 0.793 210 P CB 0.915 32.576 31.700 -0.065 0.000 0.984 211 N N -1.744 116.890 118.700 -0.110 0.000 2.708 211 N HA 0.276 5.021 4.740 0.009 0.000 0.257 211 N C -1.264 174.270 175.510 0.041 0.000 1.373 211 N CA -0.324 52.641 53.050 -0.141 0.000 0.843 211 N CB 2.196 40.463 38.487 -0.367 0.000 1.503 211 N HN 0.328 nan 8.380 nan 0.000 0.504 212 T N -0.671 113.911 114.554 0.046 0.000 2.927 212 T HA 0.321 4.677 4.350 0.009 0.000 0.281 212 T C 1.689 176.493 174.700 0.172 0.000 0.998 212 T CA -0.280 61.882 62.100 0.103 0.000 1.019 212 T CB 0.685 69.598 68.868 0.074 0.000 1.061 212 T HN 0.275 nan 8.240 nan 0.000 0.518 213 V N 1.707 121.702 119.914 0.135 0.000 2.515 213 V HA -0.016 4.109 4.120 0.009 0.000 0.250 213 V C 2.221 178.391 176.094 0.127 0.000 1.058 213 V CA 2.148 64.526 62.300 0.130 0.000 1.064 213 V CB -1.097 30.789 31.823 0.104 0.000 0.675 213 V HN 0.799 nan 8.190 nan 0.000 0.461 214 S N -0.297 115.473 115.700 0.116 0.000 2.419 214 S HA -0.183 4.292 4.470 0.009 0.000 0.235 214 S C 1.686 176.353 174.600 0.112 0.000 1.019 214 S CA 1.930 60.186 58.200 0.094 0.000 0.982 214 S CB -0.708 62.540 63.200 0.080 0.000 0.789 214 S HN 0.865 nan 8.310 nan 0.000 0.490 215 Y N 2.758 123.080 120.300 0.037 0.000 2.224 215 Y HA -0.171 4.383 4.550 0.008 0.000 0.289 215 Y C 2.425 178.343 175.900 0.031 0.000 1.146 215 Y CA 1.485 59.603 58.100 0.030 0.000 1.182 215 Y CB -0.152 38.328 38.460 0.032 0.000 0.983 215 Y HN 0.366 nan 8.280 nan 0.000 0.524 216 S N -1.260 114.509 115.700 0.115 0.000 2.512 216 S HA 0.086 4.561 4.470 0.009 0.000 0.216 216 S C 0.677 175.274 174.600 -0.006 0.000 1.006 216 S CA -0.472 57.752 58.200 0.041 0.000 0.915 216 S CB -0.374 62.943 63.200 0.194 0.000 0.824 216 S HN 0.457 nan 8.310 nan 0.000 0.497 217 Q N 1.889 121.697 119.800 0.014 0.000 2.398 217 Q HA 0.161 4.506 4.340 0.009 0.000 0.329 217 Q C -0.990 174.992 176.000 -0.030 0.000 1.079 217 Q CA 0.523 56.327 55.803 0.001 0.000 1.041 217 Q CB 0.146 28.892 28.738 0.013 0.000 1.084 217 Q HN 0.434 nan 8.270 nan 0.000 0.386 218 S N 1.968 117.648 115.700 -0.033 0.000 2.546 218 S HA 0.664 5.140 4.470 0.009 0.000 0.274 218 S C -1.456 173.121 174.600 -0.039 0.000 1.121 218 S CA -0.675 57.497 58.200 -0.046 0.000 0.887 218 S CB 1.993 65.155 63.200 -0.063 0.000 1.094 218 S HN 0.727 nan 8.310 nan 0.000 0.474 219 S N 1.843 117.522 115.700 -0.036 0.000 2.618 219 S HA 0.885 5.360 4.470 0.009 0.000 0.277 219 S C -1.554 173.032 174.600 -0.023 0.000 1.138 219 S CA -0.748 57.435 58.200 -0.028 0.000 0.844 219 S CB 1.487 64.675 63.200 -0.020 0.000 1.127 219 S HN 0.697 nan 8.310 nan 0.000 0.474 220 L N 1.327 122.542 121.223 -0.015 0.000 2.445 220 L HA 0.707 5.052 4.340 0.009 0.000 0.262 220 L C -1.812 175.070 176.870 0.019 0.000 0.974 220 L CA -0.840 54.000 54.840 -0.000 0.000 0.822 220 L CB 1.716 43.770 42.059 -0.008 0.000 1.339 220 L HN 0.832 nan 8.230 nan 0.000 0.409 221 I N 2.580 123.172 120.570 0.037 0.000 2.498 221 I HA 0.385 4.560 4.170 0.009 0.000 0.290 221 I C -1.376 174.800 176.117 0.098 0.000 1.032 221 I CA -0.701 60.628 61.300 0.049 0.000 1.073 221 I CB 1.967 39.978 38.000 0.018 0.000 1.251 221 I HN 0.606 nan 8.210 nan 0.000 0.426 222 H N 5.554 124.622 119.070 -0.003 0.000 2.782 222 H HA 0.478 5.040 4.556 0.009 0.000 0.347 222 H C -1.598 173.734 175.328 0.008 0.000 1.038 222 H CA -0.668 55.383 56.048 0.005 0.000 1.255 222 H CB 1.891 31.660 29.762 0.012 0.000 1.623 222 H HN 0.508 nan 8.280 nan 0.000 0.525 223 L N 6.369 127.304 121.223 -0.480 0.000 2.278 223 L HA 0.311 4.656 4.340 0.009 0.000 0.287 223 L C -0.805 175.821 176.870 -0.406 0.000 1.072 223 L CA -0.306 54.340 54.840 -0.325 0.000 0.819 223 L CB 0.478 42.405 42.059 -0.219 0.000 1.176 223 L HN 0.569 nan 8.230 nan 0.000 0.435 224 V N 6.740 126.604 119.914 -0.082 0.000 2.434 224 V HA 0.252 4.378 4.120 0.009 0.000 0.281 224 V C 1.175 177.274 176.094 0.008 0.000 1.005 224 V CA 0.707 63.044 62.300 0.062 0.000 1.089 224 V CB -0.361 31.526 31.823 0.106 0.000 0.978 224 V HN 0.964 nan 8.190 nan 0.000 0.474 225 G N 6.402 115.224 108.800 0.036 0.000 2.613 225 G HA2 0.551 4.516 3.960 0.009 0.000 0.303 225 G HA3 0.551 4.516 3.960 0.009 0.000 0.303 225 G C -1.528 173.397 174.900 0.042 0.000 1.312 225 G CA -0.819 44.292 45.100 0.018 0.000 1.036 225 G HN 0.522 nan 8.290 nan 0.000 0.513 226 P HA -0.032 nan 4.420 nan 0.000 0.224 226 P C 1.716 179.039 177.300 0.037 0.000 1.157 226 P CA 1.338 64.449 63.100 0.019 0.000 0.799 226 P CB 0.242 31.945 31.700 0.005 0.000 0.809 227 S N -1.229 114.505 115.700 0.056 0.000 2.607 227 S HA -0.019 4.456 4.470 0.009 0.000 0.224 227 S C 1.168 175.837 174.600 0.114 0.000 0.969 227 S CA 0.405 58.650 58.200 0.075 0.000 0.927 227 S CB -0.918 62.321 63.200 0.066 0.000 0.772 227 S HN -0.019 nan 8.310 nan 0.000 0.533 228 D N 0.600 121.071 120.400 0.118 0.000 2.339 228 D HA 0.242 4.887 4.640 0.009 0.000 0.217 228 D C 0.017 176.377 176.300 0.100 0.000 1.050 228 D CA 0.045 54.133 54.000 0.147 0.000 0.856 228 D CB 0.199 41.101 40.800 0.170 0.000 0.922 228 D HN 0.382 nan 8.370 nan 0.000 0.518 229 C N -0.071 119.247 119.300 0.029 0.000 2.454 229 C HA 0.474 4.940 4.460 0.009 0.000 0.336 229 C C 1.029 175.873 174.990 -0.244 0.000 1.189 229 C CA -0.692 58.259 59.018 -0.113 0.000 1.877 229 C CB 1.945 29.648 27.740 -0.063 0.000 2.348 229 C HN 0.095 nan 8.230 nan 0.000 0.508 230 T N 0.186 114.506 114.554 -0.389 0.000 2.698 230 T HA 0.129 4.484 4.350 0.009 0.000 0.295 230 T C 1.086 175.717 174.700 -0.114 0.000 1.007 230 T CA -0.153 61.779 62.100 -0.280 0.000 0.980 230 T CB 0.175 68.947 68.868 -0.160 0.000 1.036 230 T HN 0.537 nan 8.240 nan 0.000 0.526 231 L N 0.715 121.884 121.223 -0.090 0.000 2.217 231 L HA 0.123 4.469 4.340 0.009 0.000 0.211 231 L C 0.970 177.618 176.870 -0.370 0.000 1.107 231 L CA 1.658 56.363 54.840 -0.224 0.000 0.783 231 L CB -0.673 41.217 42.059 -0.281 0.000 0.919 231 L HN 0.659 nan 8.230 nan 0.000 0.442 232 H N -2.464 116.518 119.070 -0.146 0.000 2.294 232 H HA 0.384 4.945 4.556 0.009 0.000 0.318 232 H C 1.327 176.397 175.328 -0.431 0.000 1.644 232 H CA 0.189 56.078 56.048 -0.266 0.000 1.466 232 H CB -0.280 29.335 29.762 -0.245 0.000 1.735 232 H HN -0.080 nan 8.280 nan 0.000 0.676 233 G N -0.748 107.653 108.800 -0.665 0.000 3.026 233 G HA2 0.066 4.031 3.960 0.009 0.000 0.208 233 G HA3 0.066 4.031 3.960 0.009 0.000 0.208 233 G C -0.423 174.179 174.900 -0.498 0.000 1.169 233 G CA -0.022 44.701 45.100 -0.627 0.000 0.788 233 G HN 0.218 nan 8.290 nan 0.000 0.533 234 F N -0.698 119.244 119.950 -0.013 0.000 2.483 234 F HA 0.489 5.022 4.527 0.009 0.000 0.329 234 F C 0.240 175.973 175.800 -0.111 0.000 1.064 234 F CA -1.437 56.537 58.000 -0.043 0.000 0.986 234 F CB 1.867 40.840 39.000 -0.045 0.000 1.218 234 F HN -0.317 nan 8.300 nan 0.000 0.484 235 V N 1.376 121.377 119.914 0.145 0.000 2.508 235 V HA 0.046 4.172 4.120 0.009 0.000 0.281 235 V C -0.085 175.999 176.094 -0.017 0.000 1.041 235 V CA -0.578 61.745 62.300 0.038 0.000 1.016 235 V CB -0.069 31.814 31.823 0.099 0.000 0.984 235 V HN 0.626 nan 8.190 nan 0.000 0.478 236 H N 3.141 122.239 119.070 0.046 0.000 3.064 236 H HA 0.045 4.607 4.556 0.009 0.000 0.329 236 H C 1.466 176.761 175.328 -0.055 0.000 1.020 236 H CA 0.875 56.919 56.048 -0.006 0.000 1.402 236 H CB 0.701 30.468 29.762 0.008 0.000 1.379 236 H HN 0.850 nan 8.280 nan 0.000 0.594 237 G N 2.816 111.590 108.800 -0.044 0.000 2.442 237 G HA2 -0.308 3.657 3.960 0.009 0.000 0.219 237 G HA3 -0.308 3.657 3.960 0.009 0.000 0.219 237 G C 1.904 176.846 174.900 0.069 0.000 1.141 237 G CA 0.685 45.663 45.100 -0.203 0.000 0.763 237 G HN 0.760 nan 8.290 nan 0.000 0.554 238 G N 0.474 109.318 108.800 0.074 0.000 2.440 238 G HA2 -0.195 3.771 3.960 0.009 0.000 0.218 238 G HA3 -0.195 3.771 3.960 0.009 0.000 0.218 238 G C 1.789 176.744 174.900 0.091 0.000 1.154 238 G CA 1.274 46.419 45.100 0.076 0.000 0.767 238 G HN 0.336 nan 8.290 nan 0.000 0.552 239 V N 0.991 120.966 119.914 0.103 0.000 2.255 239 V HA -0.211 3.914 4.120 0.009 0.000 0.247 239 V C 3.193 179.327 176.094 0.067 0.000 1.051 239 V CA 2.480 64.823 62.300 0.072 0.000 1.018 239 V CB -1.052 30.826 31.823 0.092 0.000 0.641 239 V HN 0.423 nan 8.190 nan 0.000 0.445 240 T N -0.288 114.341 114.554 0.125 0.000 2.720 240 T HA -0.240 4.115 4.350 0.009 0.000 0.268 240 T C 1.873 176.678 174.700 0.176 0.000 1.037 240 T CA 1.940 64.138 62.100 0.163 0.000 1.144 240 T CB -0.315 68.736 68.868 0.306 0.000 0.864 240 T HN 0.310 nan 8.240 nan 0.000 0.444 241 M N 0.580 120.314 119.600 0.224 0.000 2.117 241 M HA -0.081 4.405 4.480 0.009 0.000 0.262 241 M C 2.412 178.816 176.300 0.173 0.000 1.065 241 M CA 1.526 56.960 55.300 0.223 0.000 1.114 241 M CB -0.273 32.462 32.600 0.226 0.000 1.361 241 M HN 0.096 nan 8.290 nan 0.000 0.408 242 K N 0.815 121.281 120.400 0.109 0.000 2.057 242 K HA -0.137 4.189 4.320 0.009 0.000 0.207 242 K C 1.742 178.357 176.600 0.024 0.000 1.049 242 K CA 1.233 57.560 56.287 0.066 0.000 0.931 242 K CB -0.113 32.407 32.500 0.034 0.000 0.714 242 K HN 0.295 nan 8.250 nan 0.000 0.440 243 L N 0.326 121.549 121.223 -0.001 0.000 2.093 243 L HA -0.162 4.183 4.340 0.009 0.000 0.208 243 L C 2.557 179.399 176.870 -0.047 0.000 1.085 243 L CA 1.143 55.955 54.840 -0.046 0.000 0.755 243 L CB -0.235 41.776 42.059 -0.080 0.000 0.904 243 L HN 0.317 nan 8.230 nan 0.000 0.435 244 M N -0.583 119.014 119.600 -0.004 0.000 2.117 244 M HA -0.245 4.240 4.480 0.009 0.000 0.262 244 M C 1.839 177.938 176.300 -0.335 0.000 1.065 244 M CA 1.944 57.209 55.300 -0.058 0.000 1.114 244 M CB -0.411 32.284 32.600 0.158 0.000 1.361 244 M HN 0.175 nan 8.290 nan 0.000 0.408 245 D N 0.089 120.375 120.400 -0.191 0.000 2.178 245 D HA -0.152 4.493 4.640 0.009 0.000 0.202 245 D C 1.737 177.928 176.300 -0.182 0.000 0.974 245 D CA 1.181 55.009 54.000 -0.288 0.000 0.841 245 D CB 0.199 41.055 40.800 0.093 0.000 0.953 245 D HN 0.340 nan 8.370 nan 0.000 0.478 246 E N -0.647 119.485 120.200 -0.112 0.000 2.051 246 E HA -0.145 4.210 4.350 0.009 0.000 0.192 246 E C 2.231 178.751 176.600 -0.134 0.000 0.991 246 E CA 1.035 57.382 56.400 -0.088 0.000 0.799 246 E CB 0.106 29.771 29.700 -0.058 0.000 0.748 246 E HN 0.145 nan 8.360 nan 0.000 0.449 247 V N 1.133 120.952 119.914 -0.159 0.000 2.295 247 V HA -0.285 3.840 4.120 0.009 0.000 0.246 247 V C 2.294 178.259 176.094 -0.216 0.000 1.049 247 V CA 1.809 64.015 62.300 -0.157 0.000 1.024 247 V CB -0.793 30.953 31.823 -0.129 0.000 0.648 247 V HN 0.355 nan 8.190 nan 0.000 0.447 248 A N 0.659 123.281 122.820 -0.330 0.000 1.892 248 A HA -0.181 4.145 4.320 0.009 0.000 0.218 248 A C 2.421 179.721 177.584 -0.473 0.000 1.188 248 A CA 2.228 54.058 52.037 -0.346 0.000 0.631 248 A CB -1.333 17.370 19.000 -0.495 0.000 0.822 248 A HN 0.553 nan 8.150 nan 0.000 0.447 249 G N -0.503 108.038 108.800 -0.432 0.000 2.432 249 G HA2 -0.130 3.835 3.960 0.009 0.000 0.219 249 G HA3 -0.130 3.835 3.960 0.009 0.000 0.219 249 G C 1.516 176.211 174.900 -0.341 0.000 1.135 249 G CA 1.073 45.859 45.100 -0.523 0.000 0.767 249 G HN 0.488 nan 8.290 nan 0.000 0.550 250 I N 0.104 120.542 120.570 -0.221 0.000 2.233 250 I HA -0.108 4.068 4.170 0.009 0.000 0.243 250 I C 2.763 178.796 176.117 -0.141 0.000 1.093 250 I CA 0.284 61.497 61.300 -0.146 0.000 1.380 250 I CB -0.148 37.787 38.000 -0.107 0.000 1.067 250 I HN 0.012 nan 8.210 nan 0.000 0.413 251 V N 1.155 120.976 119.914 -0.154 0.000 2.252 251 V HA -0.377 3.749 4.120 0.009 0.000 0.249 251 V C 2.749 178.787 176.094 -0.095 0.000 1.056 251 V CA 2.222 64.460 62.300 -0.103 0.000 1.022 251 V CB -1.141 30.627 31.823 -0.092 0.000 0.641 251 V HN 0.524 nan 8.190 nan 0.000 0.445 252 A N -0.081 122.603 122.820 -0.227 0.000 1.892 252 A HA -0.241 4.085 4.320 0.009 0.000 0.218 252 A C 2.430 179.970 177.584 -0.073 0.000 1.188 252 A CA 2.655 54.572 52.037 -0.201 0.000 0.631 252 A CB -0.979 17.713 19.000 -0.513 0.000 0.822 252 A HN 0.651 nan 8.150 nan 0.000 0.447 253 A N -0.635 122.117 122.820 -0.113 0.000 1.902 253 A HA -0.174 4.151 4.320 0.009 0.000 0.217 253 A C 2.244 179.837 177.584 0.015 0.000 1.181 253 A CA 1.499 53.511 52.037 -0.042 0.000 0.623 253 A CB -0.474 18.491 19.000 -0.058 0.000 0.818 253 A HN 0.489 nan 8.150 nan 0.000 0.443 254 R N -1.358 119.153 120.500 0.020 0.000 2.096 254 R HA -0.156 4.190 4.340 0.009 0.000 0.235 254 R C 2.134 178.554 176.300 0.201 0.000 1.127 254 R CA 1.821 57.955 56.100 0.057 0.000 0.968 254 R CB -0.764 29.525 30.300 -0.019 0.000 0.861 254 R HN 0.861 nan 8.270 nan 0.000 0.440 255 H N -0.675 118.454 119.070 0.099 0.000 2.436 255 H HA -0.001 4.560 4.556 0.008 0.000 0.294 255 H C 1.671 177.032 175.328 0.055 0.000 1.048 255 H CA 1.530 57.648 56.048 0.117 0.000 1.353 255 H CB 0.155 29.957 29.762 0.066 0.000 1.414 255 H HN 0.083 nan 8.280 nan 0.000 0.536 256 C N 0.732 120.091 119.300 0.098 0.000 2.674 256 C HA 0.144 4.609 4.460 0.009 0.000 0.276 256 C C 0.644 175.636 174.990 0.004 0.000 1.300 256 C CA 0.115 59.155 59.018 0.037 0.000 1.732 256 C CB -0.170 27.618 27.740 0.080 0.000 2.076 256 C HN 0.634 nan 8.230 nan 0.000 0.548 257 K N 0.984 121.397 120.400 0.022 0.000 3.012 257 K HA -0.221 4.104 4.320 0.009 0.000 0.259 257 K C 0.051 176.658 176.600 0.012 0.000 0.989 257 K CA 1.059 57.357 56.287 0.018 0.000 0.728 257 K CB -2.045 30.463 32.500 0.012 0.000 1.260 257 K HN 0.618 nan 8.250 nan 0.000 0.480 258 T N -0.725 113.840 114.554 0.017 0.000 2.754 258 T HA 0.303 4.658 4.350 0.009 0.000 0.296 258 T C -1.363 173.351 174.700 0.024 0.000 1.205 258 T CA -0.754 61.358 62.100 0.020 0.000 1.009 258 T CB 1.651 70.533 68.868 0.024 0.000 1.368 258 T HN 0.265 nan 8.240 nan 0.000 0.509 259 N N 0.971 119.689 118.700 0.030 0.000 2.497 259 N HA 0.424 5.170 4.740 0.009 0.000 0.268 259 N C -0.503 175.042 175.510 0.059 0.000 1.171 259 N CA -0.067 53.007 53.050 0.039 0.000 0.948 259 N CB -0.235 38.275 38.487 0.038 0.000 1.069 259 N HN 0.596 nan 8.380 nan 0.000 0.460 260 I N 0.360 120.975 120.570 0.076 0.000 2.785 260 I HA 0.703 4.878 4.170 0.009 0.000 0.302 260 I C -0.540 175.700 176.117 0.205 0.000 1.069 260 I CA -1.297 60.085 61.300 0.136 0.000 1.045 260 I CB 1.873 39.931 38.000 0.096 0.000 1.236 260 I HN 0.229 nan 8.210 nan 0.000 0.429 261 V N -0.221 119.848 119.914 0.259 0.000 3.007 261 V HA 0.656 4.781 4.120 0.009 0.000 0.311 261 V C -0.054 176.105 176.094 0.108 0.000 1.120 261 V CA -0.560 61.869 62.300 0.216 0.000 0.980 261 V CB 1.463 33.348 31.823 0.103 0.000 1.033 261 V HN 0.853 nan 8.190 nan 0.000 0.429 262 T N 2.560 117.037 114.554 -0.128 0.000 2.870 262 T HA 0.554 4.909 4.350 0.009 0.000 0.300 262 T C 1.059 175.631 174.700 -0.214 0.000 0.989 262 T CA 0.498 62.288 62.100 -0.515 0.000 1.139 262 T CB 1.444 70.092 68.868 -0.366 0.000 0.920 262 T HN 1.281 nan 8.240 nan 0.000 0.537 263 A N 3.028 125.730 122.820 -0.195 0.000 1.963 263 A HA 0.489 4.814 4.320 0.009 0.000 0.207 263 A C 1.074 178.611 177.584 -0.078 0.000 1.243 263 A CA 0.398 52.389 52.037 -0.076 0.000 0.728 263 A CB 0.163 19.153 19.000 -0.016 0.000 0.895 263 A HN 0.935 nan 8.150 nan 0.000 0.467 264 S N -1.878 113.759 115.700 -0.105 0.000 2.552 264 S HA 0.583 5.058 4.470 0.009 0.000 0.272 264 S C -1.382 173.121 174.600 -0.162 0.000 1.150 264 S CA -0.511 57.627 58.200 -0.104 0.000 0.849 264 S CB 1.321 64.482 63.200 -0.065 0.000 1.113 264 S HN 0.579 nan 8.310 nan 0.000 0.458 265 V N 1.662 121.439 119.914 -0.228 0.000 2.604 265 V HA 0.743 4.868 4.120 0.009 0.000 0.305 265 V C -1.120 174.826 176.094 -0.247 0.000 1.043 265 V CA -0.426 61.627 62.300 -0.412 0.000 0.888 265 V CB 1.769 33.188 31.823 -0.673 0.000 0.995 265 V HN 0.999 nan 8.190 nan 0.000 0.429 266 D N 2.747 123.035 120.400 -0.185 0.000 2.780 266 D HA 0.698 5.343 4.640 0.009 0.000 0.242 266 D C 0.025 176.291 176.300 -0.057 0.000 1.135 266 D CA 0.478 54.425 54.000 -0.089 0.000 0.859 266 D CB 1.999 42.780 40.800 -0.032 0.000 1.530 266 D HN 1.165 nan 8.370 nan 0.000 0.493 267 A N 3.232 126.013 122.820 -0.065 0.000 2.429 267 A HA -0.181 4.144 4.320 0.009 0.000 0.290 267 A C -0.228 177.262 177.584 -0.158 0.000 1.439 267 A CA 0.363 52.362 52.037 -0.063 0.000 0.731 267 A CB -2.178 16.842 19.000 0.032 0.000 1.138 267 A HN 0.483 nan 8.150 nan 0.000 0.384 268 I N 2.000 122.447 120.570 -0.206 0.000 2.337 268 I HA 0.211 4.387 4.170 0.009 0.000 0.291 268 I C 0.242 176.122 176.117 -0.395 0.000 1.046 268 I CA -0.332 60.767 61.300 -0.335 0.000 1.324 268 I CB 0.818 38.624 38.000 -0.323 0.000 1.409 268 I HN 0.480 nan 8.210 nan 0.000 0.494 269 N N 6.792 125.180 118.700 -0.520 0.000 2.372 269 N HA 0.378 5.124 4.740 0.009 0.000 0.285 269 N C -1.088 173.938 175.510 -0.805 0.000 1.008 269 N CA -0.433 52.293 53.050 -0.541 0.000 0.880 269 N CB 1.783 39.984 38.487 -0.476 0.000 1.239 269 N HN 0.289 nan 8.380 nan 0.000 0.484 270 F N 2.384 122.147 119.950 -0.311 0.000 2.335 270 F HA 0.256 4.788 4.527 0.008 0.000 0.365 270 F C 1.837 177.502 175.800 -0.225 0.000 1.122 270 F CA -0.590 57.273 58.000 -0.229 0.000 1.151 270 F CB 0.624 39.561 39.000 -0.105 0.000 1.282 270 F HN 0.462 nan 8.300 nan 0.000 0.513 271 H N 0.254 119.395 119.070 0.119 0.000 2.502 271 H HA 0.074 4.636 4.556 0.009 0.000 0.283 271 H C 0.114 175.499 175.328 0.094 0.000 1.015 271 H CA 0.775 56.874 56.048 0.085 0.000 1.298 271 H CB 0.390 30.192 29.762 0.066 0.000 1.411 271 H HN 0.440 nan 8.280 nan 0.000 0.556 272 D N -0.318 120.221 120.400 0.231 0.000 2.728 272 D HA 0.130 4.775 4.640 0.009 0.000 0.249 272 D C -0.873 175.514 176.300 0.144 0.000 1.225 272 D CA -0.630 53.455 54.000 0.142 0.000 0.748 272 D CB 1.822 42.708 40.800 0.144 0.000 1.326 272 D HN -0.069 nan 8.370 nan 0.000 0.426 273 K N 0.807 121.195 120.400 -0.020 0.000 2.276 273 K HA 0.502 4.827 4.320 0.009 0.000 0.259 273 K C -0.039 176.648 176.600 0.145 0.000 1.001 273 K CA -0.038 56.194 56.287 -0.091 0.000 0.927 273 K CB 0.828 33.021 32.500 -0.513 0.000 0.969 273 K HN 0.262 nan 8.250 nan 0.000 0.490 274 I N 2.707 123.383 120.570 0.176 0.000 2.389 274 I HA 0.286 4.461 4.170 0.009 0.000 0.288 274 I C -0.420 175.884 176.117 0.311 0.000 0.999 274 I CA -1.002 60.454 61.300 0.261 0.000 1.129 274 I CB 1.620 39.735 38.000 0.193 0.000 1.288 274 I HN 0.441 nan 8.210 nan 0.000 0.444 275 R N 4.343 125.034 120.500 0.319 0.000 2.573 275 R HA 0.464 4.809 4.340 0.009 0.000 0.272 275 R C -0.402 175.984 176.300 0.143 0.000 1.009 275 R CA -1.024 55.242 56.100 0.278 0.000 1.059 275 R CB 0.503 30.957 30.300 0.257 0.000 1.112 275 R HN 0.351 nan 8.270 nan 0.000 0.517 276 K N 0.940 121.380 120.400 0.066 0.000 2.578 276 K HA -0.024 4.301 4.320 0.009 0.000 0.279 276 K C 0.628 177.254 176.600 0.043 0.000 0.983 276 K CA 1.623 57.931 56.287 0.034 0.000 1.078 276 K CB 0.012 32.506 32.500 -0.011 0.000 0.852 276 K HN 0.889 nan 8.250 nan 0.000 0.490 277 G N 1.914 110.734 108.800 0.033 0.000 2.182 277 G HA2 -0.271 3.694 3.960 0.009 0.000 0.248 277 G HA3 -0.271 3.694 3.960 0.009 0.000 0.248 277 G C 0.022 174.946 174.900 0.039 0.000 1.042 277 G CA -0.138 44.976 45.100 0.024 0.000 0.775 277 G HN 0.593 nan 8.290 nan 0.000 0.501 278 C N -0.579 118.753 119.300 0.054 0.000 2.364 278 C HA 0.716 5.181 4.460 0.009 0.000 0.356 278 C C 0.958 175.963 174.990 0.026 0.000 1.201 278 C CA -0.769 58.281 59.018 0.053 0.000 2.227 278 C CB 1.638 29.424 27.740 0.077 0.000 2.387 278 C HN 0.426 nan 8.230 nan 0.000 0.546 279 V N 4.158 124.078 119.914 0.010 0.000 2.394 279 V HA 0.402 4.527 4.120 0.009 0.000 0.282 279 V C 0.105 176.201 176.094 0.004 0.000 1.031 279 V CA -0.110 62.191 62.300 0.001 0.000 0.881 279 V CB 1.031 32.848 31.823 -0.010 0.000 0.982 279 V HN 0.726 nan 8.190 nan 0.000 0.451 280 I N 1.644 122.238 120.570 0.040 0.000 2.377 280 I HA 0.616 4.791 4.170 0.009 0.000 0.293 280 I C -0.135 175.998 176.117 0.027 0.000 0.987 280 I CA -0.141 61.172 61.300 0.021 0.000 1.185 280 I CB 1.839 39.871 38.000 0.052 0.000 1.341 280 I HN 0.429 nan 8.210 nan 0.000 0.455 281 T N 7.512 122.061 114.554 -0.009 0.000 2.733 281 T HA 0.546 4.901 4.350 0.009 0.000 0.294 281 T C -0.114 174.581 174.700 -0.009 0.000 0.956 281 T CA -0.110 61.987 62.100 -0.005 0.000 0.987 281 T CB 0.706 69.563 68.868 -0.018 0.000 0.920 281 T HN 0.384 nan 8.240 nan 0.000 0.470 282 I N 3.839 124.407 120.570 -0.003 0.000 2.321 282 I HA 0.361 4.537 4.170 0.009 0.000 0.291 282 I C 0.472 176.576 176.117 -0.022 0.000 0.998 282 I CA -0.129 61.163 61.300 -0.014 0.000 1.227 282 I CB 1.273 39.262 38.000 -0.018 0.000 1.368 282 I HN 0.623 nan 8.210 nan 0.000 0.466 283 S N 3.712 119.399 115.700 -0.023 0.000 2.521 283 S HA 0.939 5.415 4.470 0.009 0.000 0.295 283 S C -0.364 174.223 174.600 -0.022 0.000 1.098 283 S CA -0.790 57.396 58.200 -0.022 0.000 0.999 283 S CB 1.821 65.013 63.200 -0.014 0.000 1.034 283 S HN 0.776 nan 8.310 nan 0.000 0.483 284 G N 1.325 110.110 108.800 -0.025 0.000 2.481 284 G HA2 0.805 4.770 3.960 0.009 0.000 0.315 284 G HA3 0.805 4.770 3.960 0.009 0.000 0.315 284 G C -1.008 173.895 174.900 0.004 0.000 1.231 284 G CA -1.210 43.880 45.100 -0.017 0.000 0.968 284 G HN 1.027 nan 8.290 nan 0.000 0.482 285 R N 0.543 121.064 120.500 0.035 0.000 2.629 285 R HA 0.600 4.946 4.340 0.009 0.000 0.266 285 R C -1.153 175.191 176.300 0.073 0.000 1.051 285 R CA -1.062 55.068 56.100 0.050 0.000 0.895 285 R CB 1.415 31.750 30.300 0.059 0.000 1.246 285 R HN 0.496 nan 8.270 nan 0.000 0.459 286 M N 1.897 121.529 119.600 0.054 0.000 2.238 286 M HA 0.148 4.633 4.480 0.009 0.000 0.347 286 M C 0.603 176.958 176.300 0.091 0.000 1.173 286 M CA 0.825 56.147 55.300 0.036 0.000 1.147 286 M CB 1.346 33.916 32.600 -0.051 0.000 1.547 286 M HN 0.920 nan 8.290 nan 0.000 0.455 287 T N 1.490 116.108 114.554 0.107 0.000 3.019 287 T HA 0.312 4.667 4.350 0.009 0.000 0.247 287 T C -0.183 174.591 174.700 0.123 0.000 0.992 287 T CA -0.267 61.917 62.100 0.141 0.000 1.036 287 T CB 0.086 69.044 68.868 0.151 0.000 1.063 287 T HN 0.558 nan 8.240 nan 0.000 0.476 288 F N 2.316 122.147 119.950 -0.198 0.000 2.641 288 F HA 0.588 5.119 4.527 0.008 0.000 0.308 288 F C -1.713 173.875 175.800 -0.354 0.000 1.105 288 F CA -0.569 57.108 58.000 -0.538 0.000 0.964 288 F CB 1.925 40.502 39.000 -0.706 0.000 1.294 288 F HN 0.224 nan 8.300 nan 0.000 0.442 289 T N 1.142 114.860 114.554 -1.393 0.000 2.876 289 T HA 0.691 5.047 4.350 0.009 0.000 0.289 289 T C -0.326 173.436 174.700 -1.563 0.000 1.014 289 T CA -0.167 61.308 62.100 -1.042 0.000 0.986 289 T CB 1.422 70.043 68.868 -0.412 0.000 1.021 289 T HN 0.895 nan 8.240 nan 0.000 0.458 290 S N 1.581 116.685 115.700 -0.993 0.000 2.590 290 S HA 0.330 4.806 4.470 0.009 0.000 0.282 290 S C 1.250 175.661 174.600 -0.316 0.000 1.136 290 S CA -0.542 57.252 58.200 -0.676 0.000 1.030 290 S CB 0.394 63.157 63.200 -0.728 0.000 1.195 290 S HN 0.850 nan 8.310 nan 0.000 0.506 291 N N 0.210 118.815 118.700 -0.158 0.000 2.142 291 N HA -0.024 4.721 4.740 0.009 0.000 0.186 291 N C 0.960 176.446 175.510 -0.041 0.000 1.023 291 N CA 0.855 53.865 53.050 -0.066 0.000 0.852 291 N CB -0.121 38.360 38.487 -0.011 0.000 0.998 291 N HN 0.529 nan 8.380 nan 0.000 0.424 292 K N -0.048 120.339 120.400 -0.021 0.000 2.447 292 K HA 0.115 4.441 4.320 0.009 0.000 0.205 292 K C -0.673 175.945 176.600 0.030 0.000 1.059 292 K CA -0.218 56.079 56.287 0.017 0.000 1.065 292 K CB 1.139 33.665 32.500 0.044 0.000 0.885 292 K HN 0.098 nan 8.250 nan 0.000 0.545 293 S N -0.044 115.649 115.700 -0.011 0.000 2.564 293 S HA 0.635 5.110 4.470 0.009 0.000 0.274 293 S C -0.787 173.787 174.600 -0.043 0.000 1.124 293 S CA -0.967 57.250 58.200 0.027 0.000 0.869 293 S CB 1.768 65.033 63.200 0.108 0.000 1.105 293 S HN 0.009 nan 8.310 nan 0.000 0.472 294 M N 2.001 121.622 119.600 0.036 0.000 2.393 294 M HA 0.513 4.998 4.480 0.009 0.000 0.316 294 M C -0.593 175.767 176.300 0.100 0.000 1.087 294 M CA -0.327 54.966 55.300 -0.012 0.000 0.937 294 M CB 2.250 34.842 32.600 -0.014 0.000 1.668 294 M HN 0.832 nan 8.290 nan 0.000 0.438 295 E N 3.232 123.485 120.200 0.088 0.000 2.151 295 E HA 0.600 4.956 4.350 0.009 0.000 0.275 295 E C -1.697 175.019 176.600 0.194 0.000 0.936 295 E CA -0.467 56.043 56.400 0.185 0.000 0.777 295 E CB 1.267 31.076 29.700 0.183 0.000 1.108 295 E HN 0.601 nan 8.360 nan 0.000 0.401 296 I N 3.481 124.228 120.570 0.295 0.000 2.465 296 I HA 0.221 4.396 4.170 0.009 0.000 0.291 296 I C -0.144 176.190 176.117 0.363 0.000 1.014 296 I CA -0.633 60.827 61.300 0.266 0.000 1.093 296 I CB 1.931 40.047 38.000 0.195 0.000 1.267 296 I HN 0.494 nan 8.210 nan 0.000 0.431 297 E N 6.121 126.497 120.200 0.294 0.000 2.174 297 E HA 0.497 4.853 4.350 0.009 0.000 0.282 297 E C -1.541 175.105 176.600 0.077 0.000 0.992 297 E CA -0.544 55.974 56.400 0.195 0.000 0.803 297 E CB 1.405 31.231 29.700 0.210 0.000 1.090 297 E HN 0.383 nan 8.360 nan 0.000 0.396 298 V N 6.268 126.206 119.914 0.040 0.000 2.459 298 V HA 0.396 4.521 4.120 0.009 0.000 0.295 298 V C -0.139 175.935 176.094 -0.033 0.000 1.029 298 V CA -0.736 61.576 62.300 0.021 0.000 0.874 298 V CB 1.329 33.197 31.823 0.074 0.000 0.985 298 V HN 0.643 nan 8.190 nan 0.000 0.438 299 L N 4.883 126.088 121.223 -0.029 0.000 2.365 299 L HA 0.720 5.065 4.340 0.009 0.000 0.273 299 L C -0.842 176.016 176.870 -0.019 0.000 1.000 299 L CA -0.926 53.895 54.840 -0.032 0.000 0.819 299 L CB 2.239 44.280 42.059 -0.029 0.000 1.284 299 L HN 0.362 nan 8.230 nan 0.000 0.418 300 V N 0.977 120.885 119.914 -0.010 0.000 2.384 300 V HA 0.455 4.581 4.120 0.009 0.000 0.287 300 V C -0.686 175.389 176.094 -0.032 0.000 1.020 300 V CA -0.691 61.603 62.300 -0.009 0.000 0.850 300 V CB 1.661 33.493 31.823 0.014 0.000 0.987 300 V HN 0.620 nan 8.190 nan 0.000 0.436 301 D N 2.785 123.145 120.400 -0.067 0.000 2.299 301 D HA 0.820 5.465 4.640 0.009 0.000 0.243 301 D C -0.321 175.848 176.300 -0.219 0.000 0.982 301 D CA -0.240 53.675 54.000 -0.143 0.000 0.924 301 D CB 2.478 43.217 40.800 -0.102 0.000 1.238 301 D HN 0.755 nan 8.370 nan 0.000 0.484 302 A N 1.141 123.697 122.820 -0.440 0.000 2.359 302 A HA 0.479 4.804 4.320 0.009 0.000 0.303 302 A C -1.258 176.134 177.584 -0.319 0.000 1.066 302 A CA -0.816 50.960 52.037 -0.435 0.000 0.730 302 A CB 1.054 19.649 19.000 -0.674 0.000 1.211 302 A HN 0.320 nan 8.150 nan 0.000 0.439 303 D N 3.900 124.231 120.400 -0.116 0.000 2.193 303 D HA 0.507 5.153 4.640 0.009 0.000 0.244 303 D C -2.530 173.787 176.300 0.029 0.000 1.064 303 D CA -1.023 52.964 54.000 -0.022 0.000 0.845 303 D CB 1.774 42.568 40.800 -0.010 0.000 1.148 303 D HN 0.217 nan 8.370 nan 0.000 0.464 304 P HA 0.189 nan 4.420 nan 0.000 0.277 304 P C -0.513 176.815 177.300 0.048 0.000 1.276 304 P CA -0.590 62.559 63.100 0.081 0.000 0.788 304 P CB 0.761 32.525 31.700 0.106 0.000 1.114 305 V N 0.260 120.198 119.914 0.041 0.000 2.340 305 V HA 0.422 4.547 4.120 0.009 0.000 0.277 305 V C 0.063 176.173 176.094 0.028 0.000 1.017 305 V CA -0.263 62.053 62.300 0.027 0.000 0.820 305 V CB 1.078 32.910 31.823 0.017 0.000 1.028 305 V HN 0.248 nan 8.190 nan 0.000 0.436 311 K N 1.414 121.869 120.400 0.092 0.000 2.185 311 K HA 0.750 5.075 4.320 0.009 0.000 0.240 311 K C 0.045 176.755 176.600 0.184 0.000 0.983 311 K CA -0.496 55.855 56.287 0.107 0.000 0.873 311 K CB 1.020 33.562 32.500 0.070 0.000 1.118 311 K HN 0.664 nan 8.250 nan 0.000 0.441 312 R N 0.819 121.393 120.500 0.124 0.000 2.500 312 R HA 0.050 4.395 4.340 0.009 0.000 0.281 312 R C -0.707 175.686 176.300 0.154 0.000 0.953 312 R CA 0.944 57.095 56.100 0.086 0.000 1.108 312 R CB -0.483 29.828 30.300 0.019 0.000 0.901 312 R HN 0.877 nan 8.270 nan 0.000 0.410 313 Y N 0.657 120.968 120.300 0.019 0.000 2.588 313 Y HA 0.447 5.002 4.550 0.009 0.000 0.343 313 Y C -1.150 174.762 175.900 0.020 0.000 1.065 313 Y CA -1.831 56.277 58.100 0.014 0.000 1.038 313 Y CB 0.689 39.160 38.460 0.019 0.000 1.297 313 Y HN 0.590 nan 8.280 nan 0.000 0.467 314 R N 1.673 122.249 120.500 0.126 0.000 2.267 314 R HA 0.679 5.024 4.340 0.009 0.000 0.319 314 R C -0.164 176.258 176.300 0.203 0.000 1.067 314 R CA 0.675 56.808 56.100 0.056 0.000 0.936 314 R CB 0.846 31.129 30.300 -0.028 0.000 1.006 314 R HN 0.963 nan 8.270 nan 0.000 0.452 315 A N 3.310 126.215 122.820 0.142 0.000 2.013 315 A HA 0.612 4.937 4.320 0.009 0.000 0.204 315 A C 0.212 177.941 177.584 0.240 0.000 1.262 315 A CA 0.754 52.935 52.037 0.241 0.000 0.800 315 A CB 0.115 19.187 19.000 0.119 0.000 0.909 315 A HN 0.807 nan 8.150 nan 0.000 0.472 316 A N -1.113 121.804 122.820 0.161 0.000 2.581 316 A HA 0.728 5.053 4.320 0.009 0.000 0.290 316 A C -0.630 176.931 177.584 -0.039 0.000 1.119 316 A CA 0.205 52.204 52.037 -0.063 0.000 0.670 316 A CB 0.583 19.451 19.000 -0.220 0.000 1.280 316 A HN 1.495 nan 8.150 nan 0.000 0.425 317 S N -1.124 114.453 115.700 -0.205 0.000 2.578 317 S HA 0.975 5.450 4.470 0.009 0.000 0.272 317 S C -0.668 173.766 174.600 -0.276 0.000 1.145 317 S CA -0.032 58.072 58.200 -0.160 0.000 0.835 317 S CB 1.016 64.191 63.200 -0.042 0.000 1.104 317 S HN 2.684 nan 8.310 nan 0.000 0.458 318 A N 0.558 123.196 122.820 -0.303 0.000 2.586 318 A HA 0.744 5.069 4.320 0.009 0.000 0.291 318 A C -2.251 175.098 177.584 -0.392 0.000 1.062 318 A CA -0.815 51.025 52.037 -0.328 0.000 0.666 318 A CB 0.665 19.527 19.000 -0.230 0.000 1.281 318 A HN 0.876 nan 8.150 nan 0.000 0.421 319 F N 0.793 120.717 119.950 -0.042 0.000 2.375 319 F HA 0.613 5.145 4.527 0.008 0.000 0.361 319 F C -0.370 175.407 175.800 -0.037 0.000 1.117 319 F CA -0.479 57.541 58.000 0.034 0.000 1.037 319 F CB 1.125 40.128 39.000 0.005 0.000 1.192 319 F HN 0.429 nan 8.300 nan 0.000 0.452 320 F N 1.223 121.298 119.950 0.207 0.000 2.375 320 F HA 0.500 5.031 4.527 0.007 0.000 0.333 320 F C 0.675 176.573 175.800 0.164 0.000 1.104 320 F CA -0.213 57.875 58.000 0.146 0.000 1.149 320 F CB 1.403 40.540 39.000 0.227 0.000 1.190 320 F HN 0.206 nan 8.300 nan 0.000 0.533 321 T N 2.629 117.292 114.554 0.181 0.000 2.847 321 T HA 0.401 4.757 4.350 0.009 0.000 0.291 321 T C -1.162 173.567 174.700 0.048 0.000 0.998 321 T CA -0.521 61.674 62.100 0.159 0.000 0.967 321 T CB 0.330 69.257 68.868 0.098 0.000 0.954 321 T HN 0.244 nan 8.240 nan 0.000 0.441 322 Y N 1.308 121.683 120.300 0.125 0.000 2.568 322 Y HA 0.780 5.334 4.550 0.008 0.000 0.327 322 Y C 0.161 176.104 175.900 0.072 0.000 1.163 322 Y CA -0.803 57.356 58.100 0.098 0.000 1.219 322 Y CB 1.528 40.038 38.460 0.084 0.000 1.308 322 Y HN 0.330 nan 8.280 nan 0.000 0.503 323 V N 0.455 120.519 119.914 0.249 0.000 3.114 323 V HA 0.482 4.607 4.120 0.009 0.000 0.308 323 V C -1.071 175.111 176.094 0.146 0.000 1.168 323 V CA -0.880 61.511 62.300 0.152 0.000 1.015 323 V CB 2.392 34.275 31.823 0.100 0.000 1.050 323 V HN 0.702 nan 8.190 nan 0.000 0.433 324 S N 3.661 119.423 115.700 0.103 0.000 2.454 324 S HA 0.824 5.299 4.470 0.009 0.000 0.306 324 S C -1.207 173.431 174.600 0.063 0.000 1.100 324 S CA -0.464 57.786 58.200 0.084 0.000 1.087 324 S CB 0.738 63.980 63.200 0.071 0.000 1.019 324 S HN 0.523 nan 8.310 nan 0.000 0.480 325 L N 3.707 124.964 121.223 0.057 0.000 2.354 325 L HA 0.581 4.926 4.340 0.009 0.000 0.269 325 L C 0.581 177.472 176.870 0.035 0.000 1.005 325 L CA -0.817 54.050 54.840 0.045 0.000 0.819 325 L CB 2.323 44.410 42.059 0.046 0.000 1.311 325 L HN 0.827 nan 8.230 nan 0.000 0.423 326 S N 0.576 116.293 115.700 0.028 0.000 2.655 326 S HA 0.173 4.648 4.470 0.009 0.000 0.265 326 S C 0.694 175.307 174.600 0.021 0.000 1.240 326 S CA -0.432 57.781 58.200 0.022 0.000 0.986 326 S CB 1.095 64.306 63.200 0.018 0.000 0.985 326 S HN 0.719 nan 8.310 nan 0.000 0.562 327 Q N 0.323 120.133 119.800 0.017 0.000 2.135 327 Q HA -0.141 4.204 4.340 0.009 0.000 0.204 327 Q C 2.669 178.679 176.000 0.016 0.000 0.981 327 Q CA 2.033 57.846 55.803 0.016 0.000 0.856 327 Q CB -0.765 27.981 28.738 0.013 0.000 0.902 327 Q HN 0.994 nan 8.270 nan 0.000 0.425 328 E N -0.203 120.006 120.200 0.015 0.000 2.274 328 E HA 0.015 4.370 4.350 0.009 0.000 0.194 328 E C 1.367 177.977 176.600 0.016 0.000 0.996 328 E CA 1.098 57.506 56.400 0.014 0.000 0.840 328 E CB -0.510 29.197 29.700 0.013 0.000 0.772 328 E HN 0.600 nan 8.360 nan 0.000 0.491 329 G N 0.282 109.093 108.800 0.019 0.000 2.138 329 G HA2 -0.211 3.755 3.960 0.009 0.000 0.193 329 G HA3 -0.211 3.755 3.960 0.009 0.000 0.193 329 G C 0.408 175.322 174.900 0.024 0.000 0.998 329 G CA 0.023 45.136 45.100 0.022 0.000 0.668 329 G HN 0.762 nan 8.290 nan 0.000 0.516 330 R N -0.048 120.466 120.500 0.023 0.000 2.500 330 R HA 0.699 5.044 4.340 0.009 0.000 0.275 330 R C 0.205 176.522 176.300 0.028 0.000 1.051 330 R CA -0.162 55.952 56.100 0.023 0.000 1.088 330 R CB 1.148 31.459 30.300 0.020 0.000 1.063 330 R HN 0.169 nan 8.270 nan 0.000 0.511 331 S N 2.231 117.949 115.700 0.031 0.000 2.443 331 S HA 0.104 4.579 4.470 0.009 0.000 0.284 331 S C -0.021 174.599 174.600 0.033 0.000 1.206 331 S CA -0.668 57.555 58.200 0.037 0.000 1.074 331 S CB -0.070 63.155 63.200 0.042 0.000 0.963 331 S HN 0.300 nan 8.310 nan 0.000 0.501 332 L N 8.069 129.313 121.223 0.034 0.000 2.397 332 L HA 0.430 4.775 4.340 0.009 0.000 0.271 332 L C -1.763 175.123 176.870 0.026 0.000 1.148 332 L CA -1.844 53.012 54.840 0.027 0.000 0.825 332 L CB 0.149 42.224 42.059 0.027 0.000 1.117 332 L HN 0.462 nan 8.230 nan 0.000 0.456 333 P HA 0.032 nan 4.420 nan 0.000 0.266 333 P C -0.707 176.601 177.300 0.013 0.000 1.195 333 P CA -0.032 63.075 63.100 0.012 0.000 0.768 333 P CB 0.730 32.432 31.700 0.005 0.000 0.838 334 V N 5.401 125.322 119.914 0.013 0.000 2.513 334 V HA 0.300 4.425 4.120 0.009 0.000 0.299 334 V C -2.079 174.038 176.094 0.039 0.000 1.035 334 V CA -2.213 60.108 62.300 0.036 0.000 0.889 334 V CB 1.505 33.352 31.823 0.041 0.000 0.988 334 V HN 0.494 nan 8.190 nan 0.000 0.440 335 P HA 0.062 nan 4.420 nan 0.000 0.262 335 P C -0.575 176.802 177.300 0.129 0.000 1.182 335 P CA -0.028 63.063 63.100 -0.014 0.000 0.761 335 P CB 0.242 31.797 31.700 -0.243 0.000 0.795 336 Q N 1.780 121.611 119.800 0.051 0.000 2.373 336 Q HA 0.186 4.531 4.340 0.009 0.000 0.255 336 Q C -0.186 175.896 176.000 0.136 0.000 0.980 336 Q CA -0.356 55.486 55.803 0.065 0.000 0.882 336 Q CB 0.445 29.188 28.738 0.009 0.000 1.249 336 Q HN 0.361 nan 8.270 nan 0.000 0.438 337 L N 2.898 124.207 121.223 0.144 0.000 2.276 337 L HA 0.288 4.634 4.340 0.009 0.000 0.286 337 L C -0.709 176.210 176.870 0.081 0.000 1.061 337 L CA -0.489 54.455 54.840 0.173 0.000 0.807 337 L CB 1.123 43.277 42.059 0.159 0.000 1.177 337 L HN 0.380 nan 8.230 nan 0.000 0.429 338 V N 4.421 124.354 119.914 0.032 0.000 2.313 338 V HA 0.647 4.772 4.120 0.009 0.000 0.278 338 V C -2.445 173.625 176.094 -0.040 0.000 1.017 338 V CA -1.863 60.401 62.300 -0.060 0.000 0.823 338 V CB 0.484 32.272 31.823 -0.059 0.000 1.010 338 V HN 0.707 nan 8.190 nan 0.000 0.443 339 P HA 0.431 nan 4.420 nan 0.000 0.274 339 P C 0.151 177.427 177.300 -0.039 0.000 1.231 339 P CA -0.115 62.965 63.100 -0.034 0.000 0.790 339 P CB 1.346 33.007 31.700 -0.066 0.000 0.951 340 E N -0.954 119.243 120.200 -0.004 0.000 2.717 340 E HA 0.031 4.386 4.350 0.009 0.000 0.204 340 E C 0.518 177.119 176.600 0.003 0.000 0.911 340 E CA 0.260 56.656 56.400 -0.006 0.000 1.370 340 E CB 0.082 29.785 29.700 0.005 0.000 1.315 340 E HN 0.576 nan 8.360 nan 0.000 0.643 341 T N -0.560 114.004 114.554 0.017 0.000 2.810 341 T HA 0.143 4.499 4.350 0.009 0.000 0.277 341 T C 1.162 175.876 174.700 0.023 0.000 0.973 341 T CA -0.596 61.516 62.100 0.020 0.000 0.949 341 T CB 1.086 69.971 68.868 0.028 0.000 1.075 341 T HN -0.185 nan 8.240 nan 0.000 0.537 342 E N 0.873 121.087 120.200 0.024 0.000 2.017 342 E HA -0.143 4.212 4.350 0.009 0.000 0.193 342 E C 1.830 178.454 176.600 0.040 0.000 0.997 342 E CA 1.601 58.017 56.400 0.026 0.000 0.804 342 E CB -0.565 29.149 29.700 0.024 0.000 0.757 342 E HN 0.691 nan 8.360 nan 0.000 0.448 343 D N 0.948 121.375 120.400 0.045 0.000 2.178 343 D HA -0.119 4.526 4.640 0.009 0.000 0.201 343 D C 1.833 178.182 176.300 0.081 0.000 0.980 343 D CA 0.849 54.884 54.000 0.059 0.000 0.842 343 D CB -0.283 40.550 40.800 0.055 0.000 0.948 343 D HN 0.332 nan 8.370 nan 0.000 0.472 344 E N 0.461 120.708 120.200 0.079 0.000 2.106 344 E HA -0.122 4.233 4.350 0.009 0.000 0.192 344 E C 1.905 178.587 176.600 0.137 0.000 0.984 344 E CA 0.760 57.224 56.400 0.108 0.000 0.806 344 E CB 0.060 29.810 29.700 0.084 0.000 0.750 344 E HN 0.264 nan 8.360 nan 0.000 0.458 345 K N 0.886 121.337 120.400 0.084 0.000 2.097 345 K HA -0.130 4.195 4.320 0.009 0.000 0.205 345 K C 2.157 178.840 176.600 0.139 0.000 1.050 345 K CA 0.913 57.249 56.287 0.081 0.000 0.938 345 K CB -0.008 32.505 32.500 0.021 0.000 0.718 345 K HN -0.070 nan 8.250 nan 0.000 0.442 346 K N 1.311 121.773 120.400 0.103 0.000 2.002 346 K HA -0.134 4.192 4.320 0.009 0.000 0.209 346 K C 2.116 178.780 176.600 0.107 0.000 1.048 346 K CA 1.314 57.656 56.287 0.091 0.000 0.930 346 K CB 0.058 32.597 32.500 0.064 0.000 0.714 346 K HN -0.011 nan 8.250 nan 0.000 0.438 347 R N -0.564 120.010 120.500 0.123 0.000 2.120 347 R HA -0.139 4.206 4.340 0.009 0.000 0.234 347 R C 2.269 178.645 176.300 0.127 0.000 1.123 347 R CA 1.506 57.675 56.100 0.114 0.000 0.975 347 R CB -0.352 30.030 30.300 0.137 0.000 0.866 347 R HN 0.256 nan 8.270 nan 0.000 0.446 348 F N 1.849 121.839 119.950 0.066 0.000 2.134 348 F HA -0.203 4.330 4.527 0.009 0.000 0.299 348 F C 2.339 178.178 175.800 0.065 0.000 1.097 348 F CA 1.662 59.737 58.000 0.126 0.000 1.264 348 F CB -0.035 39.043 39.000 0.130 0.000 1.001 348 F HN -0.092 nan 8.300 nan 0.000 0.479 349 E N 0.709 121.072 120.200 0.272 0.000 2.031 349 E HA -0.217 4.138 4.350 0.009 0.000 0.193 349 E C 2.057 178.612 176.600 -0.074 0.000 0.994 349 E CA 2.007 58.481 56.400 0.123 0.000 0.800 349 E CB -0.321 29.444 29.700 0.108 0.000 0.752 349 E HN 0.547 nan 8.360 nan 0.000 0.447 350 E N -0.699 119.454 120.200 -0.079 0.000 2.118 350 E HA -0.175 4.180 4.350 0.009 0.000 0.195 350 E C 2.066 178.472 176.600 -0.324 0.000 0.992 350 E CA 0.978 57.283 56.400 -0.158 0.000 0.804 350 E CB -0.395 29.242 29.700 -0.106 0.000 0.741 350 E HN 0.419 nan 8.360 nan 0.000 0.458 351 G N 1.799 110.353 108.800 -0.410 0.000 2.459 351 G HA2 -0.352 3.614 3.960 0.009 0.000 0.217 351 G HA3 -0.352 3.614 3.960 0.009 0.000 0.217 351 G C 1.465 175.673 174.900 -1.155 0.000 1.183 351 G CA 1.036 45.724 45.100 -0.687 0.000 0.776 351 G HN 0.150 nan 8.290 nan 0.000 0.552 352 K N 0.394 119.996 120.400 -1.330 0.000 2.074 352 K HA -0.083 4.242 4.320 0.009 0.000 0.209 352 K C 2.603 178.924 176.600 -0.465 0.000 1.048 352 K CA 1.562 57.194 56.287 -1.091 0.000 0.926 352 K CB -0.656 31.606 32.500 -0.397 0.000 0.713 352 K HN 0.256 nan 8.250 nan 0.000 0.444 353 G N 1.025 109.623 108.800 -0.337 0.000 2.480 353 G HA2 -0.275 3.691 3.960 0.009 0.000 0.216 353 G HA3 -0.275 3.691 3.960 0.009 0.000 0.216 353 G C 1.445 176.217 174.900 -0.214 0.000 1.200 353 G CA 0.836 45.811 45.100 -0.207 0.000 0.782 353 G HN 0.315 nan 8.290 nan 0.000 0.554 354 R N -1.028 119.304 120.500 -0.279 0.000 2.127 354 R HA -0.108 4.237 4.340 0.009 0.000 0.238 354 R C 2.318 178.507 176.300 -0.186 0.000 1.134 354 R CA 1.353 57.308 56.100 -0.243 0.000 0.975 354 R CB -0.525 29.574 30.300 -0.336 0.000 0.865 354 R HN 0.542 nan 8.270 nan 0.000 0.447 355 Y N 1.560 121.642 120.300 -0.364 0.000 2.145 355 Y HA -0.176 4.377 4.550 0.006 0.000 0.286 355 Y C 1.931 177.744 175.900 -0.146 0.000 1.145 355 Y CA 1.437 59.392 58.100 -0.241 0.000 1.148 355 Y CB -0.315 37.957 38.460 -0.313 0.000 0.981 355 Y HN -0.084 nan 8.280 nan 0.000 0.507 356 L N -0.037 121.074 121.223 -0.187 0.000 2.017 356 L HA -0.287 4.059 4.340 0.009 0.000 0.208 356 L C 2.600 179.345 176.870 -0.209 0.000 1.073 356 L CA 1.844 56.558 54.840 -0.209 0.000 0.745 356 L CB -0.748 41.265 42.059 -0.076 0.000 0.894 356 L HN 0.273 nan 8.230 nan 0.000 0.432 357 Q N -0.620 119.083 119.800 -0.163 0.000 2.096 357 Q HA -0.242 4.103 4.340 0.009 0.000 0.204 357 Q C 2.343 178.256 176.000 -0.145 0.000 0.982 357 Q CA 1.766 57.490 55.803 -0.131 0.000 0.850 357 Q CB -0.144 28.530 28.738 -0.107 0.000 0.901 357 Q HN 0.488 nan 8.270 nan 0.000 0.422 358 M N -0.018 119.477 119.600 -0.176 0.000 2.159 358 M HA -0.209 4.276 4.480 0.009 0.000 0.263 358 M C 2.163 178.352 176.300 -0.185 0.000 1.063 358 M CA 1.367 56.570 55.300 -0.162 0.000 1.110 358 M CB -0.126 32.384 32.600 -0.150 0.000 1.374 358 M HN 0.033 nan 8.290 nan 0.000 0.411 359 K N 0.485 120.720 120.400 -0.276 0.000 2.097 359 K HA -0.031 4.294 4.320 0.009 0.000 0.206 359 K C 0.842 177.354 176.600 -0.147 0.000 1.049 359 K CA 0.870 57.013 56.287 -0.240 0.000 0.933 359 K CB -0.002 32.297 32.500 -0.334 0.000 0.717 359 K HN 0.300 nan 8.250 nan 0.000 0.442 360 A N 0.000 122.740 122.820 -0.133 0.000 2.254 360 A HA 0.000 4.325 4.320 0.009 0.000 0.244 360 A CA 0.000 51.983 52.037 -0.089 0.000 0.836 360 A CB 0.000 18.952 19.000 -0.079 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486