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 2gez_1_H DATA FIRST_RESID 193 DATA SEQUENCE TVGCVAVDSH GNLASATSTG GLVNKMVGRI GDTPLIGAGT YANELCAVSA DATA SEQUENCE TGKGEEIIRA TVARDVAALM EFKGLSLKEA ADFVIHERTP KGTVGLIAVS DATA SEQUENCE AAGEIAMPFN TTGMFRACAT EDGYSEIAIW PTT 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 193 T HA 0.000 nan 4.350 nan 0.000 0.228 193 T C 0.000 174.697 174.700 -0.006 0.000 1.109 193 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 193 T CB 0.000 68.871 68.868 0.006 0.000 0.612 194 V N -0.876 119.033 119.914 -0.009 0.000 3.040 194 V HA 1.129 5.249 4.120 0.000 0.000 0.312 194 V C -0.112 175.978 176.094 -0.006 0.000 1.115 194 V CA -0.557 61.735 62.300 -0.013 0.000 0.998 194 V CB 1.830 33.637 31.823 -0.026 0.000 1.042 194 V HN 1.508 nan 8.190 nan 0.000 0.433 195 G N -0.811 107.986 108.800 -0.005 0.000 2.632 195 G HA2 0.610 4.571 3.960 0.000 0.000 0.292 195 G HA3 0.610 4.571 3.960 0.000 0.000 0.292 195 G C -1.652 173.248 174.900 0.001 0.000 1.465 195 G CA -0.022 45.078 45.100 0.000 0.000 0.824 195 G HN 1.522 nan 8.290 nan 0.000 0.509 196 C N 1.026 120.327 119.300 0.003 0.000 2.698 196 C HA 0.871 5.331 4.460 0.000 0.000 0.309 196 C C -0.404 174.591 174.990 0.007 0.000 1.186 196 C CA -0.149 58.871 59.018 0.004 0.000 1.474 196 C CB 0.578 28.319 27.740 0.001 0.000 2.020 196 C HN 1.367 nan 8.230 nan 0.000 0.474 197 V N 2.698 122.619 119.914 0.011 0.000 2.823 197 V HA 1.036 5.156 4.120 0.000 0.000 0.312 197 V C -0.179 175.922 176.094 0.010 0.000 1.072 197 V CA -0.211 62.095 62.300 0.011 0.000 0.937 197 V CB 1.205 33.038 31.823 0.017 0.000 1.013 197 V HN 1.593 nan 8.190 nan 0.000 0.430 198 A N 2.680 125.504 122.820 0.006 0.000 2.515 198 A HA 0.940 5.260 4.320 0.000 0.000 0.298 198 A C -1.187 176.399 177.584 0.004 0.000 1.059 198 A CA -0.549 51.492 52.037 0.007 0.000 0.698 198 A CB 2.196 21.199 19.000 0.006 0.000 1.289 198 A HN 2.118 nan 8.150 nan 0.000 0.404 199 V N 2.442 122.358 119.914 0.004 0.000 2.733 199 V HA 0.599 4.719 4.120 0.000 0.000 0.306 199 V C -1.178 174.914 176.094 -0.003 0.000 1.084 199 V CA -0.491 61.809 62.300 0.001 0.000 0.905 199 V CB 1.875 33.696 31.823 -0.002 0.000 1.010 199 V HN 1.205 nan 8.190 nan 0.000 0.424 200 D N 3.998 124.401 120.400 0.005 0.000 2.433 200 D HA 0.170 4.810 4.640 0.000 0.000 0.255 200 D C 1.193 177.440 176.300 -0.089 0.000 1.226 200 D CA 0.355 54.350 54.000 -0.008 0.000 1.015 200 D CB 1.120 41.960 40.800 0.066 0.000 1.091 200 D HN 0.626 nan 8.370 nan 0.000 0.527 201 S N -1.472 114.089 115.700 -0.231 0.000 2.603 201 S HA -0.104 4.366 4.470 0.000 0.000 0.229 201 S C 0.509 174.785 174.600 -0.540 0.000 0.972 201 S CA 0.121 58.098 58.200 -0.372 0.000 0.935 201 S CB -0.662 62.308 63.200 -0.383 0.000 0.769 201 S HN 0.549 nan 8.310 nan 0.000 0.536 202 H N 0.040 119.110 119.070 -0.001 0.000 2.672 202 H HA 0.352 4.908 4.556 0.000 0.000 0.277 202 H C 1.619 176.945 175.328 -0.003 0.000 1.074 202 H CA 0.141 56.188 56.048 -0.002 0.000 1.173 202 H CB 0.252 30.013 29.762 -0.003 0.000 1.558 202 H HN 0.549 nan 8.280 nan 0.000 0.539 203 G N 1.885 110.709 108.800 0.040 0.000 2.143 203 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 203 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 203 G C -0.093 174.826 174.900 0.032 0.000 0.991 203 G CA -0.261 44.855 45.100 0.027 0.000 0.689 203 G HN 0.303 nan 8.290 nan 0.000 0.522 204 N N 0.422 119.151 118.700 0.049 0.000 2.420 204 N HA 0.427 5.167 4.740 0.000 0.000 0.262 204 N C 0.399 175.916 175.510 0.011 0.000 1.144 204 N CA 0.388 53.456 53.050 0.030 0.000 0.952 204 N CB 1.078 39.593 38.487 0.046 0.000 1.081 204 N HN 0.394 nan 8.380 nan 0.000 0.480 205 L N 1.417 122.636 121.223 -0.007 0.000 2.334 205 L HA 0.818 5.158 4.340 0.000 0.000 0.270 205 L C 0.206 177.059 176.870 -0.028 0.000 1.018 205 L CA -0.690 54.141 54.840 -0.016 0.000 0.811 205 L CB 1.581 43.626 42.059 -0.023 0.000 1.271 205 L HN 0.480 nan 8.230 nan 0.000 0.443 206 A N 1.047 123.853 122.820 -0.024 0.000 2.604 206 A HA 0.758 5.078 4.320 0.000 0.000 0.295 206 A C -1.291 176.281 177.584 -0.020 0.000 1.067 206 A CA -0.447 51.572 52.037 -0.030 0.000 0.683 206 A CB 2.048 21.035 19.000 -0.021 0.000 1.281 206 A HN 0.478 nan 8.150 nan 0.000 0.407 207 S N -0.392 115.294 115.700 -0.023 0.000 2.546 207 S HA 0.875 5.345 4.470 0.000 0.000 0.274 207 S C -0.887 173.710 174.600 -0.006 0.000 1.121 207 S CA 0.248 58.444 58.200 -0.007 0.000 0.887 207 S CB 1.621 64.823 63.200 0.003 0.000 1.094 207 S HN 2.407 nan 8.310 nan 0.000 0.474 208 A N 2.514 125.334 122.820 0.001 0.000 2.520 208 A HA 0.850 5.170 4.320 0.000 0.000 0.298 208 A C -0.806 176.781 177.584 0.005 0.000 1.051 208 A CA -0.638 51.400 52.037 0.001 0.000 0.690 208 A CB 1.834 20.832 19.000 -0.003 0.000 1.281 208 A HN 0.763 nan 8.150 nan 0.000 0.402 209 T N 0.700 115.257 114.554 0.006 0.000 2.933 209 T HA 0.739 5.089 4.350 0.000 0.000 0.305 209 T C -0.782 173.920 174.700 0.003 0.000 1.092 209 T CA -0.534 61.570 62.100 0.006 0.000 1.008 209 T CB 1.711 70.587 68.868 0.013 0.000 1.102 209 T HN 1.035 nan 8.240 nan 0.000 0.469 210 S N 0.981 116.680 115.700 -0.000 0.000 2.543 210 S HA 0.786 5.256 4.470 0.000 0.000 0.271 210 S C -1.081 173.516 174.600 -0.005 0.000 1.148 210 S CA -0.438 57.761 58.200 -0.003 0.000 0.914 210 S CB 1.895 65.091 63.200 -0.007 0.000 1.096 210 S HN 0.862 nan 8.310 nan 0.000 0.471 211 T N 1.845 116.397 114.554 -0.003 0.000 2.841 211 T HA 0.641 4.991 4.350 0.000 0.000 0.296 211 T C 0.912 175.609 174.700 -0.005 0.000 1.166 211 T CA 0.202 62.299 62.100 -0.004 0.000 1.007 211 T CB 1.243 70.111 68.868 0.001 0.000 1.253 211 T HN 0.735 nan 8.240 nan 0.000 0.511 212 G N -0.241 108.555 108.800 -0.006 0.000 2.796 212 G HA2 0.507 4.467 3.960 0.000 0.000 0.210 212 G HA3 0.507 4.467 3.960 0.000 0.000 0.210 212 G C 0.972 175.872 174.900 -0.000 0.000 1.146 212 G CA 0.615 45.713 45.100 -0.004 0.000 0.779 212 G HN 1.520 nan 8.290 nan 0.000 0.535 213 G N -0.450 108.351 108.800 0.002 0.000 2.578 213 G HA2 -0.089 3.871 3.960 0.000 0.000 0.232 213 G HA3 -0.089 3.871 3.960 0.000 0.000 0.232 213 G C -0.855 174.049 174.900 0.006 0.000 1.176 213 G CA -0.181 44.922 45.100 0.005 0.000 0.968 213 G HN 0.654 nan 8.290 nan 0.000 0.583 214 L N 0.401 121.628 121.223 0.007 0.000 2.313 214 L HA 0.688 5.029 4.340 0.000 0.000 0.283 214 L C 0.872 177.747 176.870 0.008 0.000 1.013 214 L CA -0.489 54.356 54.840 0.009 0.000 0.816 214 L CB 1.606 43.671 42.059 0.010 0.000 1.236 214 L HN 1.021 nan 8.230 nan 0.000 0.419 215 V N 6.158 126.077 119.914 0.009 0.000 2.617 215 V HA 0.047 4.167 4.120 0.000 0.000 0.304 215 V C 1.083 177.182 176.094 0.008 0.000 1.040 215 V CA 1.028 63.333 62.300 0.009 0.000 1.149 215 V CB -0.014 31.815 31.823 0.011 0.000 0.914 215 V HN 1.062 nan 8.190 nan 0.000 0.487 216 N N 2.140 120.844 118.700 0.007 0.000 2.965 216 N HA -0.202 4.539 4.740 0.000 0.000 0.232 216 N C 0.365 175.879 175.510 0.006 0.000 0.913 216 N CA 1.704 54.758 53.050 0.006 0.000 0.981 216 N CB -1.229 37.262 38.487 0.007 0.000 1.077 216 N HN 1.013 nan 8.380 nan 0.000 0.589 217 K N 0.777 121.181 120.400 0.006 0.000 2.518 217 K HA 0.010 4.330 4.320 0.000 0.000 0.276 217 K C 0.484 177.087 176.600 0.005 0.000 0.974 217 K CA 0.095 56.386 56.287 0.006 0.000 0.986 217 K CB 0.316 32.819 32.500 0.006 0.000 0.901 217 K HN 0.250 nan 8.250 nan 0.000 0.497 218 M N 2.519 122.122 119.600 0.005 0.000 2.252 218 M HA -0.043 4.437 4.480 0.000 0.000 0.321 218 M C 0.337 176.639 176.300 0.004 0.000 1.070 218 M CA -0.543 54.760 55.300 0.004 0.000 1.143 218 M CB 0.585 33.188 32.600 0.004 0.000 1.498 218 M HN 0.595 nan 8.290 nan 0.000 0.445 219 V N 0.999 120.915 119.914 0.003 0.000 2.617 219 V HA 0.408 4.528 4.120 0.000 0.000 0.304 219 V C 1.005 177.101 176.094 0.003 0.000 1.040 219 V CA 0.407 62.709 62.300 0.003 0.000 1.149 219 V CB -0.104 31.720 31.823 0.002 0.000 0.914 219 V HN 1.164 nan 8.190 nan 0.000 0.487 220 G N 2.898 111.700 108.800 0.003 0.000 2.176 220 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 220 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 220 G C 0.535 175.438 174.900 0.004 0.000 0.979 220 G CA 0.299 45.401 45.100 0.004 0.000 0.641 220 G HN 1.219 nan 8.290 nan 0.000 0.530 221 R N 0.885 121.388 120.500 0.005 0.000 2.489 221 R HA 0.466 4.806 4.340 0.000 0.000 0.287 221 R C -0.288 176.016 176.300 0.006 0.000 1.053 221 R CA -0.043 56.060 56.100 0.005 0.000 1.036 221 R CB -0.057 30.247 30.300 0.006 0.000 0.966 221 R HN 0.356 nan 8.270 nan 0.000 0.432 222 I N 3.745 124.319 120.570 0.006 0.000 2.404 222 I HA 0.309 4.479 4.170 0.000 0.000 0.293 222 I C 0.997 177.119 176.117 0.008 0.000 0.992 222 I CA -0.528 60.777 61.300 0.007 0.000 1.149 222 I CB 2.047 40.051 38.000 0.008 0.000 1.315 222 I HN 0.760 nan 8.210 nan 0.000 0.446 223 G N 3.362 112.167 108.800 0.009 0.000 2.849 223 G HA2 0.105 4.065 3.960 0.000 0.000 0.174 223 G HA3 0.105 4.065 3.960 0.000 0.000 0.174 223 G C 0.579 175.486 174.900 0.011 0.000 1.370 223 G CA 0.031 45.137 45.100 0.009 0.000 1.040 223 G HN 0.667 nan 8.290 nan 0.000 0.582 224 D N -1.252 119.155 120.400 0.012 0.000 2.216 224 D HA -0.063 4.577 4.640 0.000 0.000 0.208 224 D C 2.054 178.364 176.300 0.018 0.000 0.960 224 D CA 1.444 55.453 54.000 0.014 0.000 0.861 224 D CB -0.813 39.995 40.800 0.013 0.000 0.985 224 D HN 0.254 nan 8.370 nan 0.000 0.493 225 T N 1.930 116.493 114.554 0.015 0.000 2.649 225 T HA -0.113 4.237 4.350 0.000 0.000 0.268 225 T C -0.853 173.858 174.700 0.018 0.000 1.036 225 T CA 2.220 64.330 62.100 0.016 0.000 1.157 225 T CB -1.069 67.806 68.868 0.011 0.000 0.861 225 T HN 0.338 nan 8.240 nan 0.000 0.445 226 P HA 0.245 nan 4.420 nan 0.000 0.257 226 P C -0.481 176.833 177.300 0.023 0.000 1.281 226 P CA 0.152 63.263 63.100 0.017 0.000 0.826 226 P CB -0.013 31.695 31.700 0.013 0.000 1.237 227 L N 1.183 122.422 121.223 0.027 0.000 2.259 227 L HA 0.235 4.575 4.340 0.000 0.000 0.288 227 L C 0.444 177.345 176.870 0.052 0.000 1.051 227 L CA -0.984 53.876 54.840 0.033 0.000 0.824 227 L CB -0.149 41.925 42.059 0.026 0.000 1.206 227 L HN -0.158 nan 8.230 nan 0.000 0.429 228 I N 3.757 124.367 120.570 0.066 0.000 2.821 228 I HA 0.207 4.377 4.170 0.000 0.000 0.294 228 I C 1.435 177.634 176.117 0.136 0.000 1.210 228 I CA 0.907 62.277 61.300 0.115 0.000 1.430 228 I CB -0.132 37.934 38.000 0.111 0.000 1.356 228 I HN 0.839 nan 8.210 nan 0.000 0.563 229 G N 4.185 113.095 108.800 0.185 0.000 2.213 229 G HA2 -0.191 3.769 3.960 0.000 0.000 0.236 229 G HA3 -0.191 3.769 3.960 0.000 0.000 0.236 229 G C 0.735 175.621 174.900 -0.024 0.000 0.991 229 G CA 0.561 45.670 45.100 0.015 0.000 0.629 229 G HN 0.946 nan 8.290 nan 0.000 0.517 230 A N -0.067 122.767 122.820 0.023 0.000 2.121 230 A HA 0.689 5.009 4.320 0.000 0.000 0.215 230 A C 2.422 180.021 177.584 0.024 0.000 1.861 230 A CA 1.412 53.455 52.037 0.010 0.000 0.850 230 A CB -0.786 18.222 19.000 0.012 0.000 1.346 230 A HN 1.415 nan 8.150 nan 0.000 0.597 231 G N -1.374 107.446 108.800 0.033 0.000 2.623 231 G HA2 0.375 4.335 3.960 0.000 0.000 0.214 231 G HA3 0.375 4.335 3.960 0.000 0.000 0.214 231 G C 0.256 175.184 174.900 0.047 0.000 1.138 231 G CA 1.384 46.504 45.100 0.033 0.000 0.794 231 G HN 0.478 nan 8.290 nan 0.000 0.535 232 T N -1.026 113.572 114.554 0.073 0.000 3.295 232 T HA 0.468 4.818 4.350 0.000 0.000 0.331 232 T C -2.257 172.548 174.700 0.174 0.000 1.142 232 T CA -0.355 61.798 62.100 0.088 0.000 1.078 232 T CB 1.985 70.886 68.868 0.054 0.000 1.150 232 T HN 0.116 nan 8.240 nan 0.000 0.465 233 Y N 1.612 121.908 120.300 -0.006 0.000 2.474 233 Y HA 0.627 5.177 4.550 0.000 0.000 0.326 233 Y C -1.544 174.349 175.900 -0.012 0.000 1.160 233 Y CA -0.595 57.499 58.100 -0.010 0.000 1.056 233 Y CB 1.208 39.659 38.460 -0.016 0.000 1.330 233 Y HN 0.920 nan 8.280 nan 0.000 0.447 234 A N 4.885 127.440 122.820 -0.442 0.000 2.515 234 A HA 0.817 5.137 4.320 0.000 0.000 0.296 234 A C -1.626 175.679 177.584 -0.465 0.000 1.094 234 A CA -0.752 51.108 52.037 -0.295 0.000 0.718 234 A CB 2.063 20.964 19.000 -0.165 0.000 1.307 234 A HN 0.846 nan 8.150 nan 0.000 0.408 235 N N -1.244 117.329 118.700 -0.212 0.000 2.972 235 N HA 0.179 4.919 4.740 0.000 0.000 0.262 235 N C -0.056 175.417 175.510 -0.062 0.000 1.478 235 N CA -0.666 52.302 53.050 -0.138 0.000 0.841 235 N CB 1.219 39.703 38.487 -0.005 0.000 1.512 235 N HN 0.594 nan 8.380 nan 0.000 0.548 236 E N 0.441 120.623 120.200 -0.030 0.000 2.118 236 E HA -0.133 4.218 4.350 0.000 0.000 0.195 236 E C 1.537 178.136 176.600 -0.002 0.000 0.992 236 E CA 1.507 57.902 56.400 -0.009 0.000 0.804 236 E CB -0.004 29.699 29.700 0.005 0.000 0.741 236 E HN 0.414 nan 8.360 nan 0.000 0.458 237 L N -0.760 120.465 121.223 0.003 0.000 2.221 237 L HA 0.022 4.362 4.340 0.000 0.000 0.202 237 L C 1.366 178.240 176.870 0.007 0.000 1.074 237 L CA 0.611 55.453 54.840 0.004 0.000 0.795 237 L CB 0.018 42.076 42.059 -0.003 0.000 0.960 237 L HN 0.195 nan 8.230 nan 0.000 0.458 238 C N -3.303 116.007 119.300 0.017 0.000 3.320 238 C HA 0.900 5.360 4.460 0.000 0.000 0.335 238 C C -0.910 174.095 174.990 0.025 0.000 1.430 238 C CA -0.979 58.052 59.018 0.022 0.000 1.271 238 C CB 1.067 28.824 27.740 0.029 0.000 1.609 238 C HN 0.238 nan 8.230 nan 0.000 0.457 239 A N 0.589 123.425 122.820 0.026 0.000 2.374 239 A HA 0.877 5.197 4.320 0.000 0.000 0.305 239 A C -1.141 176.470 177.584 0.046 0.000 1.053 239 A CA -0.430 51.620 52.037 0.023 0.000 0.726 239 A CB 1.307 20.307 19.000 0.000 0.000 1.229 239 A HN 1.714 nan 8.150 nan 0.000 0.431 240 V N 0.970 120.925 119.914 0.069 0.000 2.841 240 V HA 0.832 4.952 4.120 0.000 0.000 0.310 240 V C -0.141 175.989 176.094 0.060 0.000 1.090 240 V CA -0.488 61.852 62.300 0.067 0.000 0.930 240 V CB 2.158 34.029 31.823 0.081 0.000 1.014 240 V HN 1.050 nan 8.190 nan 0.000 0.425 241 S N 2.241 117.967 115.700 0.044 0.000 2.677 241 S HA 0.855 5.325 4.470 0.000 0.000 0.283 241 S C -0.448 174.170 174.600 0.029 0.000 1.159 241 S CA 0.279 58.501 58.200 0.035 0.000 1.001 241 S CB 1.384 64.599 63.200 0.025 0.000 1.032 241 S HN 1.355 nan 8.310 nan 0.000 0.487 242 A N 2.786 125.622 122.820 0.027 0.000 2.352 242 A HA 1.012 5.332 4.320 0.000 0.000 0.299 242 A C 0.194 177.787 177.584 0.016 0.000 1.160 242 A CA -0.667 51.383 52.037 0.022 0.000 0.933 242 A CB 1.496 20.508 19.000 0.019 0.000 1.387 242 A HN 1.221 nan 8.150 nan 0.000 0.487 243 T N -2.642 111.920 114.554 0.014 0.000 2.983 243 T HA 0.600 4.950 4.350 0.000 0.000 0.357 243 T C -0.354 174.354 174.700 0.012 0.000 1.830 243 T CA 0.886 62.992 62.100 0.011 0.000 1.080 243 T CB 0.451 69.322 68.868 0.005 0.000 1.675 243 T HN 2.827 nan 8.240 nan 0.000 0.497 244 G N 2.528 111.336 108.800 0.013 0.000 2.270 244 G HA2 0.126 4.086 3.960 0.000 0.000 0.268 244 G HA3 0.126 4.086 3.960 0.000 0.000 0.268 244 G C -1.483 173.426 174.900 0.016 0.000 1.312 244 G CA -0.681 44.429 45.100 0.017 0.000 1.050 244 G HN 0.826 nan 8.290 nan 0.000 0.474 245 K N 1.301 121.710 120.400 0.016 0.000 2.395 245 K HA 0.290 4.610 4.320 0.000 0.000 0.283 245 K C 1.675 178.282 176.600 0.011 0.000 1.068 245 K CA 0.528 56.823 56.287 0.014 0.000 1.039 245 K CB 0.816 33.324 32.500 0.014 0.000 0.924 245 K HN 0.778 nan 8.250 nan 0.000 0.468 246 G N 3.459 112.265 108.800 0.011 0.000 2.440 246 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 246 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 246 G C 1.134 176.039 174.900 0.009 0.000 1.154 246 G CA 0.595 45.701 45.100 0.010 0.000 0.767 246 G HN 0.575 nan 8.290 nan 0.000 0.552 247 E N 0.525 120.730 120.200 0.008 0.000 2.160 247 E HA -0.076 4.274 4.350 0.000 0.000 0.195 247 E C 2.489 179.092 176.600 0.006 0.000 0.991 247 E CA 1.030 57.434 56.400 0.007 0.000 0.810 247 E CB -0.026 29.678 29.700 0.007 0.000 0.742 247 E HN 0.335 nan 8.360 nan 0.000 0.466 248 E N -0.282 119.921 120.200 0.005 0.000 2.216 248 E HA -0.031 4.319 4.350 0.000 0.000 0.192 248 E C 2.046 178.646 176.600 0.001 0.000 0.988 248 E CA 0.511 56.913 56.400 0.003 0.000 0.834 248 E CB 0.015 29.716 29.700 0.002 0.000 0.772 248 E HN 0.381 nan 8.360 nan 0.000 0.479 249 I N 0.385 120.957 120.570 0.003 0.000 2.406 249 I HA -0.136 4.034 4.170 0.000 0.000 0.249 249 I C 2.260 178.377 176.117 0.001 0.000 1.122 249 I CA 0.425 61.726 61.300 0.002 0.000 1.431 249 I CB -0.092 37.912 38.000 0.006 0.000 1.087 249 I HN -0.004 nan 8.210 nan 0.000 0.424 250 I N 0.530 121.102 120.570 0.004 0.000 2.099 250 I HA -0.332 3.838 4.170 0.000 0.000 0.239 250 I C 2.795 178.913 176.117 0.001 0.000 1.066 250 I CA 1.443 62.745 61.300 0.004 0.000 1.324 250 I CB -0.438 37.566 38.000 0.006 0.000 1.037 250 I HN 0.159 nan 8.210 nan 0.000 0.401 251 R N 0.759 121.260 120.500 0.002 0.000 2.133 251 R HA -0.248 4.092 4.340 0.000 0.000 0.245 251 R C 2.024 178.325 176.300 0.002 0.000 1.137 251 R CA 2.212 58.314 56.100 0.002 0.000 0.947 251 R CB -0.296 30.006 30.300 0.002 0.000 0.865 251 R HN 0.445 nan 8.270 nan 0.000 0.437 252 A N -0.153 122.666 122.820 -0.001 0.000 2.275 252 A HA 0.047 4.367 4.320 0.000 0.000 0.212 252 A C 0.357 177.937 177.584 -0.007 0.000 1.201 252 A CA 0.750 52.787 52.037 -0.000 0.000 0.843 252 A CB -0.174 18.825 19.000 -0.003 0.000 0.873 252 A HN 0.554 nan 8.150 nan 0.000 0.492 253 T N -1.895 112.651 114.554 -0.014 0.000 3.549 253 T HA -0.235 4.115 4.350 0.000 0.000 0.398 253 T C 0.947 175.619 174.700 -0.047 0.000 0.766 253 T CA 0.924 63.004 62.100 -0.033 0.000 2.007 253 T CB -2.885 65.956 68.868 -0.046 0.000 1.727 253 T HN 1.572 nan 8.240 nan 0.000 0.693 254 V N -0.481 119.417 119.914 -0.027 0.000 2.358 254 V HA 0.109 4.229 4.120 0.000 0.000 0.246 254 V C 2.865 178.938 176.094 -0.035 0.000 1.047 254 V CA 1.849 64.136 62.300 -0.022 0.000 1.035 254 V CB -1.330 30.489 31.823 -0.008 0.000 0.658 254 V HN 1.007 nan 8.190 nan 0.000 0.452 255 A N 0.980 123.783 122.820 -0.028 0.000 1.908 255 A HA -0.229 4.091 4.320 0.000 0.000 0.218 255 A C 2.386 179.882 177.584 -0.147 0.000 1.181 255 A CA 2.374 54.405 52.037 -0.010 0.000 0.627 255 A CB -0.731 18.316 19.000 0.078 0.000 0.818 255 A HN 0.640 nan 8.150 nan 0.000 0.445 256 R N 0.210 120.512 120.500 -0.330 0.000 2.075 256 R HA -0.114 4.227 4.340 0.000 0.000 0.232 256 R C 1.407 177.483 176.300 -0.372 0.000 1.126 256 R CA 2.007 57.712 56.100 -0.658 0.000 0.963 256 R CB -0.724 29.243 30.300 -0.556 0.000 0.858 256 R HN 0.454 nan 8.270 nan 0.000 0.435 257 D N -0.583 119.699 120.400 -0.198 0.000 2.117 257 D HA -0.125 4.515 4.640 0.000 0.000 0.197 257 D C 1.835 178.071 176.300 -0.106 0.000 0.987 257 D CA 1.516 55.446 54.000 -0.117 0.000 0.829 257 D CB -0.098 40.682 40.800 -0.033 0.000 0.961 257 D HN 0.076 nan 8.370 nan 0.000 0.460 258 V N 0.913 120.781 119.914 -0.076 0.000 2.343 258 V HA -0.257 3.863 4.120 0.000 0.000 0.247 258 V C 2.389 178.437 176.094 -0.077 0.000 1.051 258 V CA 1.853 64.128 62.300 -0.042 0.000 1.036 258 V CB -0.811 31.009 31.823 -0.006 0.000 0.654 258 V HN 0.217 nan 8.190 nan 0.000 0.451 259 A N 0.116 122.874 122.820 -0.103 0.000 1.841 259 A HA -0.093 4.227 4.320 0.000 0.000 0.214 259 A C 2.461 179.885 177.584 -0.267 0.000 1.195 259 A CA 2.070 54.041 52.037 -0.110 0.000 0.611 259 A CB -1.025 17.975 19.000 0.001 0.000 0.835 259 A HN 0.573 nan 8.150 nan 0.000 0.443 260 A N -0.620 121.966 122.820 -0.389 0.000 1.948 260 A HA -0.100 4.220 4.320 0.000 0.000 0.220 260 A C 2.195 179.501 177.584 -0.463 0.000 1.177 260 A CA 1.673 53.309 52.037 -0.669 0.000 0.636 260 A CB -0.596 18.136 19.000 -0.447 0.000 0.815 260 A HN 0.480 nan 8.150 nan 0.000 0.449 261 L N -1.528 119.559 121.223 -0.226 0.000 2.072 261 L HA -0.147 4.193 4.340 0.000 0.000 0.205 261 L C 2.875 179.673 176.870 -0.120 0.000 1.079 261 L CA 1.244 56.000 54.840 -0.140 0.000 0.752 261 L CB -0.318 41.664 42.059 -0.128 0.000 0.906 261 L HN 0.428 nan 8.230 nan 0.000 0.436 262 M N -0.802 118.723 119.600 -0.125 0.000 2.059 262 M HA -0.263 4.218 4.480 0.000 0.000 0.259 262 M C 2.279 178.533 176.300 -0.077 0.000 1.072 262 M CA 1.920 57.171 55.300 -0.082 0.000 1.117 262 M CB -0.421 32.140 32.600 -0.065 0.000 1.320 262 M HN 0.193 nan 8.290 nan 0.000 0.408 263 E N 0.060 120.170 120.200 -0.150 0.000 2.017 263 E HA -0.192 4.158 4.350 0.000 0.000 0.193 263 E C 1.774 178.437 176.600 0.105 0.000 0.997 263 E CA 1.603 57.951 56.400 -0.086 0.000 0.804 263 E CB 0.047 29.605 29.700 -0.237 0.000 0.757 263 E HN 0.324 nan 8.360 nan 0.000 0.448 264 F N 0.548 120.484 119.950 -0.024 0.000 2.234 264 F HA 0.097 4.624 4.527 0.000 0.000 0.296 264 F C 2.316 178.091 175.800 -0.041 0.000 1.089 264 F CA 0.906 58.889 58.000 -0.029 0.000 1.343 264 F CB -0.363 38.617 39.000 -0.033 0.000 1.040 264 F HN -0.021 nan 8.300 nan 0.000 0.498 265 K N -0.865 119.606 120.400 0.118 0.000 2.353 265 K HA 0.275 4.595 4.320 0.000 0.000 0.195 265 K C 1.225 177.822 176.600 -0.004 0.000 1.031 265 K CA 0.688 56.990 56.287 0.024 0.000 1.079 265 K CB 0.258 32.731 32.500 -0.046 0.000 0.857 265 K HN 0.288 nan 8.250 nan 0.000 0.535 266 G N 1.356 110.158 108.800 0.004 0.000 2.179 266 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 266 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 266 G C 0.045 174.932 174.900 -0.021 0.000 0.977 266 G CA 0.234 45.332 45.100 -0.004 0.000 0.641 266 G HN 0.177 nan 8.290 nan 0.000 0.533 267 L N 1.607 122.806 121.223 -0.040 0.000 2.464 267 L HA 0.453 4.793 4.340 0.000 0.000 0.264 267 L C 1.648 178.501 176.870 -0.027 0.000 1.199 267 L CA 0.102 54.917 54.840 -0.042 0.000 0.818 267 L CB 0.673 42.690 42.059 -0.070 0.000 1.102 267 L HN 0.465 nan 8.230 nan 0.000 0.473 268 S N 1.103 116.794 115.700 -0.016 0.000 2.608 268 S HA 0.118 4.588 4.470 0.000 0.000 0.261 268 S C 1.162 175.759 174.600 -0.006 0.000 1.314 268 S CA -0.724 57.471 58.200 -0.009 0.000 0.992 268 S CB 0.914 64.112 63.200 -0.005 0.000 0.935 268 S HN 0.673 nan 8.310 nan 0.000 0.564 269 L N 0.603 121.824 121.223 -0.003 0.000 2.021 269 L HA -0.210 4.130 4.340 0.000 0.000 0.215 269 L C 2.771 179.651 176.870 0.015 0.000 1.074 269 L CA 2.196 57.039 54.840 0.004 0.000 0.760 269 L CB -0.530 41.532 42.059 0.005 0.000 0.889 269 L HN 0.940 nan 8.230 nan 0.000 0.433 270 K N -0.204 120.205 120.400 0.015 0.000 2.057 270 K HA -0.207 4.113 4.320 0.000 0.000 0.206 270 K C 1.851 178.478 176.600 0.045 0.000 1.050 270 K CA 1.546 57.849 56.287 0.028 0.000 0.935 270 K CB 0.014 32.526 32.500 0.019 0.000 0.715 270 K HN 0.392 nan 8.250 nan 0.000 0.439 271 E N -0.023 120.200 120.200 0.038 0.000 2.051 271 E HA -0.185 4.165 4.350 0.000 0.000 0.192 271 E C 1.914 178.565 176.600 0.085 0.000 0.991 271 E CA 1.245 57.679 56.400 0.058 0.000 0.799 271 E CB -0.092 29.623 29.700 0.025 0.000 0.748 271 E HN 0.401 nan 8.360 nan 0.000 0.449 272 A N 1.201 124.047 122.820 0.043 0.000 1.929 272 A HA -0.025 4.295 4.320 0.000 0.000 0.216 272 A C 2.348 179.985 177.584 0.087 0.000 1.176 272 A CA 1.459 53.524 52.037 0.047 0.000 0.628 272 A CB -0.546 18.448 19.000 -0.009 0.000 0.816 272 A HN 0.286 nan 8.150 nan 0.000 0.444 273 A N 0.065 122.921 122.820 0.060 0.000 1.902 273 A HA -0.162 4.158 4.320 0.000 0.000 0.217 273 A C 1.742 179.357 177.584 0.051 0.000 1.181 273 A CA 1.907 53.973 52.037 0.048 0.000 0.623 273 A CB -0.537 18.486 19.000 0.038 0.000 0.818 273 A HN 0.425 nan 8.150 nan 0.000 0.443 274 D N -1.401 119.052 120.400 0.089 0.000 2.144 274 D HA -0.075 4.565 4.640 0.000 0.000 0.200 274 D C 1.548 177.927 176.300 0.130 0.000 0.978 274 D CA 0.886 54.958 54.000 0.120 0.000 0.833 274 D CB -0.330 40.566 40.800 0.161 0.000 0.961 274 D HN 0.482 nan 8.370 nan 0.000 0.470 275 F N 0.820 120.780 119.950 0.017 0.000 2.128 275 F HA -0.158 4.369 4.527 0.000 0.000 0.295 275 F C 2.188 177.984 175.800 -0.007 0.000 1.100 275 F CA 0.876 58.884 58.000 0.015 0.000 1.260 275 F CB -0.113 38.891 39.000 0.008 0.000 1.009 275 F HN -0.227 nan 8.300 nan 0.000 0.476 276 V N 0.569 120.593 119.914 0.184 0.000 2.295 276 V HA -0.318 3.802 4.120 0.000 0.000 0.246 276 V C 2.362 178.417 176.094 -0.066 0.000 1.049 276 V CA 1.597 63.936 62.300 0.064 0.000 1.024 276 V CB -0.574 31.285 31.823 0.061 0.000 0.648 276 V HN 0.286 nan 8.190 nan 0.000 0.447 277 I N -0.148 120.353 120.570 -0.115 0.000 2.233 277 I HA -0.155 4.015 4.170 0.000 0.000 0.243 277 I C 2.140 178.052 176.117 -0.342 0.000 1.093 277 I CA 1.910 63.058 61.300 -0.253 0.000 1.380 277 I CB -1.319 36.452 38.000 -0.381 0.000 1.067 277 I HN 0.431 nan 8.210 nan 0.000 0.413 278 H N -0.331 118.679 119.070 -0.100 0.000 2.551 278 H HA 0.139 4.695 4.556 0.000 0.000 0.271 278 H C 1.365 176.577 175.328 -0.195 0.000 0.984 278 H CA 0.177 56.148 56.048 -0.127 0.000 1.164 278 H CB 0.726 30.423 29.762 -0.109 0.000 1.437 278 H HN 0.251 nan 8.280 nan 0.000 0.550 279 E N -0.356 119.707 120.200 -0.228 0.000 2.441 279 E HA 0.177 4.527 4.350 0.000 0.000 0.207 279 E C 1.143 177.546 176.600 -0.329 0.000 0.803 279 E CA 0.178 56.334 56.400 -0.407 0.000 1.240 279 E CB 0.835 29.925 29.700 -1.016 0.000 1.233 279 E HN 0.169 nan 8.360 nan 0.000 0.590 280 R N 0.561 120.904 120.500 -0.261 0.000 2.508 280 R HA 0.252 4.592 4.340 0.000 0.000 0.300 280 R C 0.170 176.429 176.300 -0.068 0.000 0.970 280 R CA 0.136 56.159 56.100 -0.128 0.000 1.102 280 R CB 1.185 31.462 30.300 -0.038 0.000 1.246 280 R HN -0.044 nan 8.270 nan 0.000 0.539 281 T N 1.749 116.257 114.554 -0.078 0.000 2.933 281 T HA 0.466 4.816 4.350 0.000 0.000 0.305 281 T C -2.891 171.784 174.700 -0.041 0.000 1.092 281 T CA -1.926 60.145 62.100 -0.049 0.000 1.008 281 T CB 2.115 70.956 68.868 -0.046 0.000 1.102 281 T HN -0.156 nan 8.240 nan 0.000 0.469 282 P HA 0.305 nan 4.420 nan 0.000 0.275 282 P C -0.734 176.566 177.300 -0.002 0.000 1.227 282 P CA -0.582 62.510 63.100 -0.012 0.000 0.781 282 P CB 0.432 32.129 31.700 -0.005 0.000 0.906 283 K N 2.158 122.562 120.400 0.008 0.000 2.561 283 K HA 0.209 4.529 4.320 0.000 0.000 0.280 283 K C 1.174 177.792 176.600 0.030 0.000 0.975 283 K CA 1.308 57.611 56.287 0.026 0.000 1.024 283 K CB -0.870 31.646 32.500 0.026 0.000 0.883 283 K HN 0.769 nan 8.250 nan 0.000 0.496 284 G N 2.212 111.040 108.800 0.047 0.000 2.143 284 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 284 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 284 G C 0.578 175.505 174.900 0.044 0.000 0.991 284 G CA 0.993 46.125 45.100 0.053 0.000 0.689 284 G HN 0.966 nan 8.290 nan 0.000 0.522 285 T N -4.446 110.129 114.554 0.035 0.000 2.989 285 T HA 0.563 4.913 4.350 0.000 0.000 0.250 285 T C 0.600 175.315 174.700 0.026 0.000 0.981 285 T CA 0.992 63.107 62.100 0.025 0.000 0.980 285 T CB 1.185 70.061 68.868 0.012 0.000 1.133 285 T HN 1.622 nan 8.240 nan 0.000 0.489 286 V N 0.483 120.414 119.914 0.028 0.000 2.891 286 V HA 0.812 4.932 4.120 0.000 0.000 0.304 286 V C -0.929 175.196 176.094 0.052 0.000 1.171 286 V CA 0.063 62.378 62.300 0.025 0.000 0.943 286 V CB 1.585 33.410 31.823 0.003 0.000 1.037 286 V HN 0.696 nan 8.190 nan 0.000 0.427 287 G N 4.810 113.648 108.800 0.064 0.000 2.533 287 G HA2 0.836 4.796 3.960 0.000 0.000 0.304 287 G HA3 0.836 4.796 3.960 0.000 0.000 0.304 287 G C -1.557 173.378 174.900 0.058 0.000 1.263 287 G CA -0.379 44.788 45.100 0.113 0.000 0.964 287 G HN 1.642 nan 8.290 nan 0.000 0.479 288 L N -0.484 120.784 121.223 0.075 0.000 2.465 288 L HA 0.869 5.210 4.340 0.000 0.000 0.257 288 L C -0.729 176.178 176.870 0.061 0.000 0.988 288 L CA -1.234 53.636 54.840 0.049 0.000 0.827 288 L CB 1.804 43.884 42.059 0.034 0.000 1.397 288 L HN 0.805 nan 8.230 nan 0.000 0.410 289 I N -0.027 120.569 120.570 0.044 0.000 2.693 289 I HA 1.071 5.241 4.170 0.000 0.000 0.303 289 I C -0.462 175.680 176.117 0.041 0.000 1.025 289 I CA -0.724 60.604 61.300 0.046 0.000 1.086 289 I CB 1.970 39.991 38.000 0.035 0.000 1.268 289 I HN 1.092 nan 8.210 nan 0.000 0.440 290 A N 4.175 127.019 122.820 0.041 0.000 2.594 290 A HA 0.718 5.038 4.320 0.000 0.000 0.296 290 A C -1.057 176.544 177.584 0.029 0.000 1.061 290 A CA -0.434 51.624 52.037 0.035 0.000 0.689 290 A CB 1.584 20.605 19.000 0.035 0.000 1.280 290 A HN 1.307 nan 8.150 nan 0.000 0.406 291 V N -0.201 119.727 119.914 0.023 0.000 2.864 291 V HA 0.947 5.067 4.120 0.000 0.000 0.314 291 V C 0.209 176.309 176.094 0.011 0.000 1.073 291 V CA -0.097 62.212 62.300 0.016 0.000 0.956 291 V CB 1.360 33.191 31.823 0.013 0.000 1.023 291 V HN 1.693 nan 8.190 nan 0.000 0.435 292 S N 2.445 118.148 115.700 0.005 0.000 2.687 292 S HA 0.731 5.201 4.470 0.000 0.000 0.283 292 S C 1.331 175.930 174.600 -0.002 0.000 1.170 292 S CA -0.066 58.135 58.200 0.001 0.000 1.008 292 S CB 1.543 64.741 63.200 -0.003 0.000 1.026 292 S HN 1.923 nan 8.310 nan 0.000 0.541 293 A N 1.407 124.226 122.820 -0.001 0.000 1.986 293 A HA 0.083 4.403 4.320 0.000 0.000 0.220 293 A C 2.221 179.800 177.584 -0.007 0.000 1.171 293 A CA 1.886 53.922 52.037 -0.002 0.000 0.640 293 A CB -1.530 17.472 19.000 0.002 0.000 0.811 293 A HN 1.407 nan 8.150 nan 0.000 0.451 294 A N -2.286 120.528 122.820 -0.009 0.000 2.167 294 A HA 0.400 4.720 4.320 0.000 0.000 0.214 294 A C 1.790 179.362 177.584 -0.020 0.000 1.151 294 A CA 1.359 53.388 52.037 -0.015 0.000 0.735 294 A CB -0.628 18.365 19.000 -0.013 0.000 0.802 294 A HN 1.896 nan 8.150 nan 0.000 0.467 295 G N -0.934 107.856 108.800 -0.017 0.000 2.154 295 G HA2 -0.133 3.827 3.960 0.000 0.000 0.186 295 G HA3 -0.133 3.827 3.960 0.000 0.000 0.186 295 G C -0.307 174.583 174.900 -0.017 0.000 1.000 295 G CA 0.024 45.114 45.100 -0.017 0.000 0.664 295 G HN 0.372 nan 8.290 nan 0.000 0.513 296 E N -0.094 120.096 120.200 -0.016 0.000 2.390 296 E HA 0.599 4.949 4.350 0.000 0.000 0.261 296 E C 0.467 177.061 176.600 -0.010 0.000 1.076 296 E CA -0.067 56.321 56.400 -0.021 0.000 0.905 296 E CB 1.319 31.008 29.700 -0.018 0.000 0.984 296 E HN 0.445 nan 8.360 nan 0.000 0.427 297 I N 0.873 121.433 120.570 -0.015 0.000 2.465 297 I HA 0.503 4.673 4.170 0.000 0.000 0.291 297 I C -0.595 175.529 176.117 0.011 0.000 1.014 297 I CA -0.694 60.610 61.300 0.006 0.000 1.093 297 I CB 1.932 39.941 38.000 0.016 0.000 1.267 297 I HN 0.410 nan 8.210 nan 0.000 0.431 298 A N 7.125 129.963 122.820 0.030 0.000 2.408 298 A HA 0.817 5.137 4.320 0.000 0.000 0.295 298 A C -0.630 176.993 177.584 0.065 0.000 1.040 298 A CA -0.490 51.572 52.037 0.042 0.000 0.707 298 A CB 1.289 20.310 19.000 0.035 0.000 1.235 298 A HN 0.749 nan 8.150 nan 0.000 0.418 299 M N 4.087 123.744 119.600 0.095 0.000 3.200 299 M HA 0.225 4.705 4.480 0.000 0.000 0.335 299 M C -2.609 173.824 176.300 0.222 0.000 1.446 299 M CA -1.337 54.047 55.300 0.140 0.000 0.691 299 M CB 0.961 33.647 32.600 0.142 0.000 1.409 299 M HN 0.443 nan 8.290 nan 0.000 0.488 300 P HA 0.321 nan 4.420 nan 0.000 0.270 300 P C -0.960 176.422 177.300 0.137 0.000 1.223 300 P CA 0.252 63.379 63.100 0.046 0.000 0.785 300 P CB 0.435 32.103 31.700 -0.053 0.000 0.923 301 F N -1.505 118.397 119.950 -0.080 0.000 2.725 301 F HA 0.441 4.968 4.527 0.000 0.000 0.309 301 F C -0.331 175.438 175.800 -0.053 0.000 1.132 301 F CA -1.140 56.806 58.000 -0.089 0.000 0.957 301 F CB 0.307 39.282 39.000 -0.041 0.000 1.286 301 F HN 0.208 nan 8.300 nan 0.000 0.440 302 N N -1.079 117.648 118.700 0.046 0.000 2.235 302 N HA 0.184 4.924 4.740 0.000 0.000 0.231 302 N C -0.174 175.424 175.510 0.147 0.000 1.177 302 N CA 0.268 53.350 53.050 0.054 0.000 0.874 302 N CB 0.118 38.607 38.487 0.002 0.000 1.097 302 N HN 0.835 nan 8.380 nan 0.000 0.518 303 T N -4.046 110.675 114.554 0.278 0.000 2.814 303 T HA 0.212 4.562 4.350 0.000 0.000 0.284 303 T C 1.157 176.032 174.700 0.291 0.000 0.998 303 T CA -0.202 62.034 62.100 0.227 0.000 0.935 303 T CB 0.411 69.373 68.868 0.158 0.000 1.167 303 T HN -0.009 nan 8.240 nan 0.000 0.545 304 T N 0.150 114.828 114.554 0.206 0.000 2.867 304 T HA 0.327 4.677 4.350 0.000 0.000 0.268 304 T C 0.952 175.857 174.700 0.340 0.000 1.057 304 T CA 0.958 63.210 62.100 0.253 0.000 1.136 304 T CB -0.547 68.442 68.868 0.202 0.000 0.874 304 T HN 1.021 nan 8.240 nan 0.000 0.466 305 G N -0.183 108.664 108.800 0.079 0.000 2.600 305 G HA2 0.626 4.586 3.960 0.000 0.000 0.293 305 G HA3 0.626 4.586 3.960 0.000 0.000 0.293 305 G C -1.944 172.487 174.900 -0.782 0.000 1.408 305 G CA -0.833 44.042 45.100 -0.373 0.000 0.782 305 G HN 0.202 nan 8.290 nan 0.000 0.482 306 M N 0.955 119.869 119.600 -1.143 0.000 2.221 306 M HA 0.471 4.951 4.480 0.000 0.000 0.259 306 M C -1.552 174.338 176.300 -0.683 0.000 1.001 306 M CA -0.627 54.160 55.300 -0.855 0.000 1.009 306 M CB 0.963 33.002 32.600 -0.936 0.000 1.939 306 M HN 0.377 nan 8.290 nan 0.000 0.477 307 F N 5.469 125.194 119.950 -0.374 0.000 2.590 307 F HA 0.247 4.774 4.527 0.000 0.000 0.389 307 F C 1.023 176.686 175.800 -0.228 0.000 1.049 307 F CA 0.717 58.539 58.000 -0.297 0.000 1.199 307 F CB 0.227 39.094 39.000 -0.222 0.000 1.058 307 F HN 0.521 nan 8.300 nan 0.000 0.556 308 R N 2.054 122.525 120.500 -0.048 0.000 2.734 308 R HA 0.964 5.304 4.340 0.000 0.000 0.271 308 R C -2.026 174.266 176.300 -0.014 0.000 1.021 308 R CA -1.346 54.731 56.100 -0.039 0.000 0.893 308 R CB 1.913 32.169 30.300 -0.074 0.000 1.244 308 R HN 0.669 nan 8.270 nan 0.000 0.464 309 A N 0.182 123.004 122.820 0.003 0.000 2.605 309 A HA 0.732 5.052 4.320 0.000 0.000 0.294 309 A C -1.087 176.516 177.584 0.031 0.000 1.062 309 A CA -0.251 51.792 52.037 0.010 0.000 0.682 309 A CB 1.036 20.033 19.000 -0.005 0.000 1.278 309 A HN 1.426 nan 8.150 nan 0.000 0.410 310 C N -0.341 118.988 119.300 0.048 0.000 3.288 310 C HA 1.076 5.536 4.460 0.000 0.000 0.318 310 C C -0.280 174.767 174.990 0.095 0.000 1.356 310 C CA 0.069 59.138 59.018 0.086 0.000 1.359 310 C CB 0.915 28.739 27.740 0.140 0.000 1.688 310 C HN 2.772 nan 8.230 nan 0.000 0.467 311 A N 0.761 123.651 122.820 0.117 0.000 2.601 311 A HA 0.983 5.303 4.320 0.000 0.000 0.291 311 A C -0.503 177.154 177.584 0.121 0.000 1.075 311 A CA 0.291 52.398 52.037 0.117 0.000 0.671 311 A CB 1.099 20.122 19.000 0.038 0.000 1.277 311 A HN 2.524 nan 8.150 nan 0.000 0.417 312 T N -2.396 112.234 114.554 0.127 0.000 2.896 312 T HA 0.563 4.913 4.350 0.000 0.000 0.297 312 T C 0.605 175.339 174.700 0.058 0.000 1.108 312 T CA 0.169 62.321 62.100 0.086 0.000 1.004 312 T CB 1.769 70.692 68.868 0.092 0.000 1.159 312 T HN 0.754 nan 8.240 nan 0.000 0.499 313 E N 0.247 120.465 120.200 0.030 0.000 2.171 313 E HA -0.216 4.134 4.350 0.000 0.000 0.197 313 E C 0.929 177.544 176.600 0.026 0.000 0.997 313 E CA 1.574 57.984 56.400 0.018 0.000 0.810 313 E CB -0.109 29.590 29.700 -0.001 0.000 0.738 313 E HN 0.653 nan 8.360 nan 0.000 0.467 314 D N -1.208 119.213 120.400 0.036 0.000 2.351 314 D HA -0.083 4.557 4.640 0.000 0.000 0.216 314 D C 1.265 177.600 176.300 0.059 0.000 0.968 314 D CA 1.280 55.305 54.000 0.042 0.000 0.899 314 D CB 0.317 41.143 40.800 0.044 0.000 0.907 314 D HN 0.469 nan 8.370 nan 0.000 0.514 315 G N -0.403 108.437 108.800 0.068 0.000 2.211 315 G HA2 -0.278 3.682 3.960 0.000 0.000 0.201 315 G HA3 -0.278 3.682 3.960 0.000 0.000 0.201 315 G C 0.142 175.083 174.900 0.068 0.000 0.997 315 G CA -0.129 45.003 45.100 0.053 0.000 0.652 315 G HN 0.358 nan 8.290 nan 0.000 0.500 316 Y N 2.913 123.216 120.300 0.004 0.000 2.610 316 Y HA 0.428 4.978 4.550 0.000 0.000 0.332 316 Y C 0.697 176.601 175.900 0.007 0.000 1.201 316 Y CA 0.537 58.641 58.100 0.007 0.000 1.465 316 Y CB 0.783 39.247 38.460 0.008 0.000 1.283 316 Y HN 0.784 nan 8.280 nan 0.000 0.563 317 S N 4.695 119.955 115.700 -0.733 0.000 2.565 317 S HA 0.609 5.080 4.470 0.000 0.000 0.269 317 S C -1.405 172.785 174.600 -0.684 0.000 1.153 317 S CA -1.127 56.763 58.200 -0.516 0.000 0.835 317 S CB 2.295 65.365 63.200 -0.216 0.000 1.122 317 S HN 0.781 nan 8.310 nan 0.000 0.462 318 E N 0.672 120.675 120.200 -0.328 0.000 2.381 318 E HA 0.498 4.848 4.350 0.000 0.000 0.286 318 E C -1.657 174.903 176.600 -0.066 0.000 0.960 318 E CA -0.849 55.438 56.400 -0.189 0.000 0.793 318 E CB 1.743 31.396 29.700 -0.079 0.000 1.225 318 E HN 0.894 nan 8.360 nan 0.000 0.420 319 I N 0.410 120.954 120.570 -0.044 0.000 2.569 319 I HA 0.985 5.156 4.170 0.000 0.000 0.296 319 I C -0.978 175.131 176.117 -0.012 0.000 1.028 319 I CA -0.566 60.722 61.300 -0.021 0.000 1.082 319 I CB 1.995 39.983 38.000 -0.020 0.000 1.264 319 I HN 0.579 nan 8.210 nan 0.000 0.429 320 A N 5.060 127.859 122.820 -0.035 0.000 2.612 320 A HA 0.743 5.063 4.320 0.000 0.000 0.293 320 A C -0.451 176.995 177.584 -0.231 0.000 1.075 320 A CA -0.639 51.358 52.037 -0.066 0.000 0.680 320 A CB 1.317 20.319 19.000 0.003 0.000 1.279 320 A HN 0.835 nan 8.150 nan 0.000 0.411 321 I N -1.292 119.030 120.570 -0.413 0.000 3.873 321 I HA 0.194 4.364 4.170 0.000 0.000 0.284 321 I C 0.253 175.800 176.117 -0.950 0.000 1.186 321 I CA -0.134 60.586 61.300 -0.968 0.000 1.362 321 I CB 0.061 37.049 38.000 -1.688 0.000 1.432 321 I HN 0.551 nan 8.210 nan 0.000 0.454 322 W N 2.290 123.549 121.300 -0.067 0.000 2.481 322 W HA 0.407 5.068 4.660 0.000 0.000 0.369 322 W C -2.293 174.365 176.519 0.231 0.000 1.235 322 W CA -1.809 55.577 57.345 0.068 0.000 1.344 322 W CB -0.761 28.720 29.460 0.036 0.000 1.360 322 W HN -0.317 nan 8.180 nan 0.000 0.658 323 P HA -0.036 nan 4.420 nan 0.000 0.268 323 P C 1.127 178.568 177.300 0.234 0.000 1.208 323 P CA 0.798 64.103 63.100 0.341 0.000 0.777 323 P CB 0.405 32.189 31.700 0.140 0.000 0.875 324 T N -1.784 112.872 114.554 0.170 0.000 3.025 324 T HA -0.000 4.350 4.350 0.000 0.000 0.270 324 T C 0.481 175.240 174.700 0.098 0.000 1.126 324 T CA 1.147 63.328 62.100 0.135 0.000 1.105 324 T CB -0.525 68.415 68.868 0.120 0.000 0.884 324 T HN 0.492 nan 8.240 nan 0.000 0.522 325 T N 0.000 114.600 114.554 0.077 0.000 3.816 325 T HA 0.000 4.350 4.350 0.000 0.000 0.228 325 T CA 0.000 62.130 62.100 0.050 0.000 1.349 325 T CB 0.000 68.886 68.868 0.029 0.000 0.612 325 T HN 0.000 nan 8.240 nan 0.000 0.658