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 3l29_1_B DATA FIRST_RESID 214 DATA SEQUENCE MGKPDISAKD LRNIMYDHLP GFGTAFHQLV QVICKLGKDS NSLDIIHAEF DATA SEQUENCE QASLAEGDSP QCALIQITKR VPIFQDAAPP VIHIRSRGDI PRACQKSLRP DATA SEQUENCE VPPSPAIDAG WVCVFQLQDG KTLGLKI 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 214 M HA 0.000 nan 4.480 nan 0.000 0.227 214 M C 0.000 176.301 176.300 0.002 0.000 1.140 214 M CA 0.000 55.301 55.300 0.002 0.000 0.988 214 M CB 0.000 32.602 32.600 0.003 0.000 1.302 215 G N 1.209 110.010 108.800 0.002 0.000 2.528 215 G HA2 0.447 4.486 3.960 0.132 0.000 0.289 215 G HA3 0.447 4.486 3.960 0.132 0.000 0.289 215 G C -0.286 174.614 174.900 0.001 0.000 1.192 215 G CA -0.370 44.731 45.100 0.002 0.000 0.921 215 G HN 0.221 nan 8.290 nan 0.000 0.512 216 K N 1.150 121.550 120.400 0.000 0.000 2.368 216 K HA 0.269 4.668 4.320 0.132 0.000 0.282 216 K C -1.527 175.069 176.600 -0.006 0.000 1.035 216 K CA -0.943 55.342 56.287 -0.003 0.000 0.973 216 K CB 0.518 33.016 32.500 -0.003 0.000 0.957 216 K HN 0.309 nan 8.250 nan 0.000 0.474 217 P HA 0.144 nan 4.420 nan 0.000 0.277 217 P C -0.920 176.369 177.300 -0.018 0.000 1.271 217 P CA -0.460 62.633 63.100 -0.011 0.000 0.795 217 P CB 0.409 32.103 31.700 -0.011 0.000 1.101 218 D N -0.027 120.363 120.400 -0.017 0.000 2.472 218 D HA 0.055 4.774 4.640 0.132 0.000 0.237 218 D C 0.439 176.716 176.300 -0.038 0.000 1.141 218 D CA 0.030 54.016 54.000 -0.022 0.000 0.875 218 D CB 0.163 40.955 40.800 -0.014 0.000 1.192 218 D HN 0.298 nan 8.370 nan 0.000 0.450 219 I N 1.687 122.220 120.570 -0.061 0.000 2.741 219 I HA -0.106 4.143 4.170 0.132 0.000 0.288 219 I C 0.603 176.682 176.117 -0.063 0.000 1.192 219 I CA 0.375 61.618 61.300 -0.095 0.000 1.426 219 I CB 0.200 38.092 38.000 -0.180 0.000 1.367 219 I HN 0.305 nan 8.210 nan 0.000 0.563 220 S N 5.868 121.534 115.700 -0.057 0.000 2.713 220 S HA 0.584 5.133 4.470 0.132 0.000 0.283 220 S C 1.009 175.582 174.600 -0.044 0.000 1.161 220 S CA -0.227 57.950 58.200 -0.039 0.000 0.999 220 S CB 1.747 64.930 63.200 -0.028 0.000 1.039 220 S HN 0.808 nan 8.310 nan 0.000 0.548 221 A N 1.361 124.162 122.820 -0.031 0.000 1.902 221 A HA -0.058 4.341 4.320 0.132 0.000 0.217 221 A C 2.146 179.700 177.584 -0.050 0.000 1.181 221 A CA 1.775 53.791 52.037 -0.035 0.000 0.623 221 A CB -1.000 17.991 19.000 -0.016 0.000 0.818 221 A HN 0.961 nan 8.150 nan 0.000 0.443 222 K N -0.377 120.004 120.400 -0.032 0.000 2.032 222 K HA -0.226 4.173 4.320 0.132 0.000 0.209 222 K C 1.472 178.045 176.600 -0.044 0.000 1.048 222 K CA 1.798 58.069 56.287 -0.026 0.000 0.927 222 K CB -0.274 32.226 32.500 -0.001 0.000 0.712 222 K HN 0.369 nan 8.250 nan 0.000 0.441 223 D N 0.903 121.276 120.400 -0.045 0.000 2.126 223 D HA -0.217 4.502 4.640 0.132 0.000 0.190 223 D C 1.869 178.122 176.300 -0.078 0.000 1.001 223 D CA 1.124 55.091 54.000 -0.054 0.000 0.841 223 D CB -0.354 40.404 40.800 -0.069 0.000 0.949 223 D HN 0.155 nan 8.370 nan 0.000 0.446 224 L N 1.062 122.223 121.223 -0.103 0.000 2.017 224 L HA -0.098 4.321 4.340 0.132 0.000 0.208 224 L C 2.269 179.015 176.870 -0.205 0.000 1.073 224 L CA 1.585 56.351 54.840 -0.123 0.000 0.745 224 L CB -0.399 41.600 42.059 -0.101 0.000 0.894 224 L HN -0.088 nan 8.230 nan 0.000 0.432 225 R N -0.556 119.793 120.500 -0.251 0.000 2.096 225 R HA -0.188 4.231 4.340 0.132 0.000 0.240 225 R C 2.027 177.994 176.300 -0.555 0.000 1.139 225 R CA 1.643 57.442 56.100 -0.501 0.000 0.952 225 R CB -0.515 29.530 30.300 -0.424 0.000 0.854 225 R HN 0.493 nan 8.270 nan 0.000 0.436 226 N N 0.640 119.217 118.700 -0.206 0.000 2.142 226 N HA -0.087 4.732 4.740 0.132 0.000 0.186 226 N C 1.910 177.442 175.510 0.037 0.000 1.023 226 N CA 1.005 54.052 53.050 -0.005 0.000 0.852 226 N CB -0.187 38.330 38.487 0.050 0.000 0.998 226 N HN 0.179 nan 8.380 nan 0.000 0.424 227 I N 1.299 121.878 120.570 0.015 0.000 2.091 227 I HA -0.332 3.917 4.170 0.132 0.000 0.239 227 I C 2.323 178.559 176.117 0.198 0.000 1.061 227 I CA 1.295 62.671 61.300 0.127 0.000 1.317 227 I CB -0.223 37.872 38.000 0.160 0.000 1.031 227 I HN 0.093 nan 8.210 nan 0.000 0.401 228 M N -0.844 118.705 119.600 -0.085 0.000 2.073 228 M HA -0.270 4.289 4.480 0.132 0.000 0.258 228 M C 2.477 178.843 176.300 0.110 0.000 1.070 228 M CA 2.006 57.187 55.300 -0.198 0.000 1.103 228 M CB -0.711 31.566 32.600 -0.539 0.000 1.321 228 M HN 0.161 nan 8.290 nan 0.000 0.405 229 Y N 0.883 121.211 120.300 0.047 0.000 2.193 229 Y HA -0.251 4.386 4.550 0.145 0.000 0.285 229 Y C 2.193 178.161 175.900 0.112 0.000 1.166 229 Y CA 1.108 59.264 58.100 0.094 0.000 1.181 229 Y CB -1.292 37.258 38.460 0.149 0.000 0.976 229 Y HN 0.307 nan 8.280 nan 0.000 0.520 230 D N -1.617 118.933 120.400 0.249 0.000 2.263 230 D HA -0.135 4.584 4.640 0.132 0.000 0.208 230 D C 1.853 178.139 176.300 -0.023 0.000 0.971 230 D CA 1.131 55.185 54.000 0.090 0.000 0.867 230 D CB -0.267 40.541 40.800 0.013 0.000 0.929 230 D HN 0.494 nan 8.370 nan 0.000 0.492 231 H N -0.704 118.467 119.070 0.169 0.000 2.544 231 H HA 0.175 4.822 4.556 0.152 0.000 0.269 231 H C 0.630 176.010 175.328 0.086 0.000 0.970 231 H CA 0.143 56.275 56.048 0.141 0.000 1.219 231 H CB 0.930 30.832 29.762 0.233 0.000 1.421 231 H HN 0.111 nan 8.280 nan 0.000 0.555 232 L N 3.407 124.736 121.223 0.176 0.000 2.334 232 L HA 0.251 4.670 4.340 0.132 0.000 0.277 232 L C -1.807 175.136 176.870 0.122 0.000 1.075 232 L CA -1.901 52.979 54.840 0.066 0.000 0.804 232 L CB 1.124 43.090 42.059 -0.154 0.000 1.174 232 L HN -0.013 nan 8.230 nan 0.000 0.438 233 P HA 0.369 nan 4.420 nan 0.000 0.279 233 P C 0.104 177.533 177.300 0.214 0.000 1.252 233 P CA 0.150 63.325 63.100 0.125 0.000 0.811 233 P CB 1.436 33.174 31.700 0.063 0.000 1.035 234 G N 1.101 110.014 108.800 0.189 0.000 2.698 234 G HA2 -0.021 4.018 3.960 0.132 0.000 0.233 234 G HA3 -0.021 4.018 3.960 0.132 0.000 0.233 234 G C -0.944 174.069 174.900 0.188 0.000 1.352 234 G CA -0.081 45.114 45.100 0.159 0.000 0.879 234 G HN 0.809 nan 8.290 nan 0.000 0.567 235 F N -3.184 116.658 119.950 -0.180 0.000 2.628 235 F HA 0.620 5.225 4.527 0.130 0.000 0.309 235 F C 0.800 176.306 175.800 -0.490 0.000 1.108 235 F CA -0.216 57.458 58.000 -0.544 0.000 0.971 235 F CB 1.478 40.291 39.000 -0.312 0.000 1.279 235 F HN 2.349 nan 8.300 nan 0.000 0.441 236 G N 1.657 110.104 108.800 -0.587 0.000 2.283 236 G HA2 -0.144 3.895 3.960 0.132 0.000 0.280 236 G HA3 -0.144 3.895 3.960 0.132 0.000 0.280 236 G C 0.055 174.876 174.900 -0.132 0.000 1.029 236 G CA 0.550 45.506 45.100 -0.241 0.000 0.840 236 G HN 1.411 nan 8.290 nan 0.000 0.505 237 T N -3.852 110.721 114.554 0.031 0.000 2.788 237 T HA 0.721 5.150 4.350 0.132 0.000 0.280 237 T C 1.866 176.679 174.700 0.188 0.000 0.984 237 T CA 0.426 62.633 62.100 0.177 0.000 0.972 237 T CB 1.472 70.550 68.868 0.350 0.000 1.039 237 T HN 1.327 nan 8.240 nan 0.000 0.530 238 A N 0.178 123.031 122.820 0.055 0.000 1.908 238 A HA 0.059 4.458 4.320 0.132 0.000 0.218 238 A C 1.967 179.467 177.584 -0.140 0.000 1.181 238 A CA 1.357 53.336 52.037 -0.097 0.000 0.627 238 A CB -1.319 17.501 19.000 -0.301 0.000 0.818 238 A HN 0.801 nan 8.150 nan 0.000 0.445 239 F N -0.261 119.724 119.950 0.060 0.000 2.161 239 F HA -0.201 4.399 4.527 0.123 0.000 0.300 239 F C 2.337 178.155 175.800 0.030 0.000 1.089 239 F CA 1.921 59.927 58.000 0.009 0.000 1.282 239 F CB -0.862 38.112 39.000 -0.043 0.000 1.010 239 F HN 0.341 nan 8.300 nan 0.000 0.485 240 H N -1.248 117.985 119.070 0.272 0.000 2.357 240 H HA -0.159 4.480 4.556 0.139 0.000 0.301 240 H C 2.142 177.632 175.328 0.269 0.000 1.082 240 H CA 1.585 57.816 56.048 0.305 0.000 1.342 240 H CB -0.420 29.422 29.762 0.134 0.000 1.389 240 H HN 0.103 nan 8.280 nan 0.000 0.511 241 Q N 0.645 120.617 119.800 0.286 0.000 2.061 241 Q HA -0.145 4.274 4.340 0.132 0.000 0.204 241 Q C 2.228 178.298 176.000 0.117 0.000 0.984 241 Q CA 1.256 57.175 55.803 0.193 0.000 0.846 241 Q CB -0.542 28.293 28.738 0.160 0.000 0.902 241 Q HN 0.422 nan 8.270 nan 0.000 0.421 242 L N -0.620 120.637 121.223 0.058 0.000 2.042 242 L HA -0.146 4.273 4.340 0.132 0.000 0.210 242 L C 2.092 178.963 176.870 0.003 0.000 1.076 242 L CA 1.541 56.378 54.840 -0.004 0.000 0.749 242 L CB -0.748 41.276 42.059 -0.060 0.000 0.893 242 L HN 0.167 nan 8.230 nan 0.000 0.432 243 V N -0.383 119.559 119.914 0.046 0.000 2.287 243 V HA -0.330 3.869 4.120 0.132 0.000 0.248 243 V C 2.640 178.712 176.094 -0.037 0.000 1.053 243 V CA 2.030 64.301 62.300 -0.047 0.000 1.027 243 V CB -0.771 31.004 31.823 -0.081 0.000 0.646 243 V HN 0.620 nan 8.190 nan 0.000 0.447 244 Q N 0.023 119.864 119.800 0.067 0.000 2.045 244 Q HA -0.218 4.202 4.340 0.132 0.000 0.206 244 Q C 2.315 178.347 176.000 0.054 0.000 0.991 244 Q CA 2.577 58.427 55.803 0.077 0.000 0.851 244 Q CB -0.468 28.361 28.738 0.153 0.000 0.911 244 Q HN 0.511 nan 8.270 nan 0.000 0.418 245 V N 1.131 121.077 119.914 0.054 0.000 2.287 245 V HA -0.284 3.915 4.120 0.132 0.000 0.248 245 V C 2.526 178.694 176.094 0.123 0.000 1.053 245 V CA 1.791 64.130 62.300 0.066 0.000 1.027 245 V CB -0.532 31.315 31.823 0.039 0.000 0.646 245 V HN 0.328 nan 8.190 nan 0.000 0.447 246 I N -0.813 119.800 120.570 0.072 0.000 2.252 246 I HA -0.259 3.990 4.170 0.132 0.000 0.245 246 I C 2.492 178.719 176.117 0.184 0.000 1.102 246 I CA 1.493 62.878 61.300 0.141 0.000 1.385 246 I CB -0.369 37.566 38.000 -0.108 0.000 1.064 246 I HN 0.363 nan 8.210 nan 0.000 0.414 247 C N 0.270 119.603 119.300 0.055 0.000 2.457 247 C HA -0.111 4.428 4.460 0.132 0.000 0.278 247 C C 2.796 177.812 174.990 0.043 0.000 1.309 247 C CA 0.444 59.477 59.018 0.025 0.000 1.735 247 C CB -0.781 26.931 27.740 -0.047 0.000 1.992 247 C HN 0.407 nan 8.230 nan 0.000 0.493 248 K N 0.954 121.387 120.400 0.054 0.000 2.001 248 K HA -0.072 4.327 4.320 0.132 0.000 0.208 248 K C 1.954 178.578 176.600 0.041 0.000 1.048 248 K CA 1.433 57.747 56.287 0.045 0.000 0.932 248 K CB -0.532 31.997 32.500 0.048 0.000 0.715 248 K HN 0.444 nan 8.250 nan 0.000 0.437 249 L N 0.168 121.432 121.223 0.068 0.000 2.046 249 L HA -0.155 4.264 4.340 0.132 0.000 0.208 249 L C 2.559 179.406 176.870 -0.037 0.000 1.077 249 L CA 1.547 56.392 54.840 0.008 0.000 0.747 249 L CB -0.758 41.309 42.059 0.013 0.000 0.896 249 L HN 0.376 nan 8.230 nan 0.000 0.432 250 G N -0.331 108.496 108.800 0.045 0.000 2.459 250 G HA2 -0.346 3.693 3.960 0.132 0.000 0.217 250 G HA3 -0.346 3.693 3.960 0.132 0.000 0.217 250 G C 1.621 176.523 174.900 0.004 0.000 1.183 250 G CA 1.059 46.179 45.100 0.034 0.000 0.776 250 G HN 0.300 nan 8.290 nan 0.000 0.552 251 K N 0.237 120.643 120.400 0.010 0.000 2.020 251 K HA -0.167 4.232 4.320 0.132 0.000 0.212 251 K C 1.905 178.499 176.600 -0.010 0.000 1.050 251 K CA 1.848 58.136 56.287 0.000 0.000 0.929 251 K CB -0.200 32.302 32.500 0.004 0.000 0.714 251 K HN 0.158 nan 8.250 nan 0.000 0.443 252 D N -0.204 120.187 120.400 -0.014 0.000 2.312 252 D HA -0.033 4.686 4.640 0.132 0.000 0.211 252 D C 1.024 177.303 176.300 -0.035 0.000 0.964 252 D CA 0.735 54.722 54.000 -0.021 0.000 0.877 252 D CB 0.282 41.070 40.800 -0.020 0.000 0.924 252 D HN 0.106 nan 8.370 nan 0.000 0.515 253 S N 0.296 115.967 115.700 -0.049 0.000 2.554 253 S HA 0.007 4.556 4.470 0.132 0.000 0.226 253 S C 0.565 175.140 174.600 -0.042 0.000 0.980 253 S CA -0.415 57.747 58.200 -0.062 0.000 0.939 253 S CB 0.219 63.352 63.200 -0.112 0.000 0.832 253 S HN 0.153 nan 8.310 nan 0.000 0.486 254 N N 1.399 120.083 118.700 -0.026 0.000 2.721 254 N HA -0.156 4.663 4.740 0.132 0.000 0.249 254 N C -0.355 175.150 175.510 -0.008 0.000 1.072 254 N CA 0.740 53.782 53.050 -0.014 0.000 0.710 254 N CB -1.238 37.241 38.487 -0.014 0.000 0.993 254 N HN 0.303 nan 8.380 nan 0.000 0.547 255 S N -0.366 115.330 115.700 -0.007 0.000 2.664 255 S HA 0.281 4.830 4.470 0.132 0.000 0.245 255 S C 1.712 176.336 174.600 0.041 0.000 1.019 255 S CA -0.527 57.679 58.200 0.009 0.000 0.996 255 S CB 0.504 63.695 63.200 -0.015 0.000 0.878 255 S HN 0.269 nan 8.310 nan 0.000 0.493 256 L N 1.373 122.617 121.223 0.034 0.000 2.083 256 L HA -0.135 4.284 4.340 0.132 0.000 0.209 256 L C 2.569 179.484 176.870 0.076 0.000 1.083 256 L CA 1.350 56.218 54.840 0.047 0.000 0.752 256 L CB -0.390 41.677 42.059 0.014 0.000 0.899 256 L HN 0.365 nan 8.230 nan 0.000 0.433 257 D N 0.703 121.141 120.400 0.063 0.000 2.097 257 D HA -0.228 4.491 4.640 0.132 0.000 0.195 257 D C 2.162 178.536 176.300 0.123 0.000 0.989 257 D CA 1.345 55.400 54.000 0.092 0.000 0.827 257 D CB 0.143 40.978 40.800 0.059 0.000 0.966 257 D HN 0.241 nan 8.370 nan 0.000 0.456 258 I N 1.029 121.653 120.570 0.090 0.000 2.286 258 I HA -0.193 4.056 4.170 0.132 0.000 0.248 258 I C 2.319 178.503 176.117 0.113 0.000 1.115 258 I CA 0.848 62.201 61.300 0.088 0.000 1.392 258 I CB -0.310 37.729 38.000 0.066 0.000 1.065 258 I HN 0.074 nan 8.210 nan 0.000 0.418 259 I N -0.277 120.374 120.570 0.135 0.000 2.163 259 I HA -0.337 3.912 4.170 0.132 0.000 0.240 259 I C 2.630 178.842 176.117 0.160 0.000 1.081 259 I CA 1.712 63.104 61.300 0.153 0.000 1.353 259 I CB -0.790 37.307 38.000 0.163 0.000 1.054 259 I HN 0.380 nan 8.210 nan 0.000 0.407 260 H N 1.393 120.505 119.070 0.070 0.000 2.352 260 H HA -0.217 4.433 4.556 0.155 0.000 0.299 260 H C 2.189 177.598 175.328 0.134 0.000 1.097 260 H CA 1.891 57.997 56.048 0.096 0.000 1.311 260 H CB 0.223 30.020 29.762 0.059 0.000 1.377 260 H HN 0.360 nan 8.280 nan 0.000 0.504 261 A N 1.412 124.257 122.820 0.042 0.000 1.902 261 A HA -0.157 4.242 4.320 0.132 0.000 0.217 261 A C 2.351 179.914 177.584 -0.035 0.000 1.181 261 A CA 1.572 53.592 52.037 -0.029 0.000 0.623 261 A CB -0.319 18.707 19.000 0.044 0.000 0.818 261 A HN 0.488 nan 8.150 nan 0.000 0.443 262 E N -0.956 119.260 120.200 0.026 0.000 2.077 262 E HA -0.189 4.240 4.350 0.132 0.000 0.193 262 E C 1.786 178.399 176.600 0.021 0.000 0.989 262 E CA 1.181 57.598 56.400 0.028 0.000 0.800 262 E CB -0.521 29.217 29.700 0.064 0.000 0.746 262 E HN 0.664 nan 8.360 nan 0.000 0.452 263 F N 2.577 122.456 119.950 -0.119 0.000 2.069 263 F HA -0.233 4.281 4.527 -0.022 0.000 0.298 263 F C 2.380 178.053 175.800 -0.212 0.000 1.113 263 F CA 1.623 59.528 58.000 -0.158 0.000 1.214 263 F CB -0.205 38.705 39.000 -0.150 0.000 0.978 263 F HN -0.071 nan 8.300 nan 0.000 0.474 264 Q N 0.444 120.092 119.800 -0.254 0.000 2.096 264 Q HA -0.168 4.251 4.340 0.132 0.000 0.204 264 Q C 2.498 178.335 176.000 -0.271 0.000 0.982 264 Q CA 1.591 57.186 55.803 -0.348 0.000 0.850 264 Q CB -1.182 27.364 28.738 -0.321 0.000 0.901 264 Q HN 0.559 nan 8.270 nan 0.000 0.422 265 A N 0.463 123.172 122.820 -0.185 0.000 1.898 265 A HA -0.167 4.232 4.320 0.132 0.000 0.216 265 A C 2.399 179.893 177.584 -0.150 0.000 1.181 265 A CA 1.826 53.784 52.037 -0.132 0.000 0.620 265 A CB -0.736 18.216 19.000 -0.080 0.000 0.819 265 A HN 0.358 nan 8.150 nan 0.000 0.442 266 S N -0.280 115.313 115.700 -0.178 0.000 2.359 266 S HA -0.162 4.387 4.470 0.132 0.000 0.223 266 S C 1.973 176.429 174.600 -0.240 0.000 1.039 266 S CA 1.673 59.761 58.200 -0.187 0.000 1.042 266 S CB -0.546 62.538 63.200 -0.193 0.000 0.915 266 S HN 0.486 nan 8.310 nan 0.000 0.439 267 L N 0.997 121.995 121.223 -0.375 0.000 2.012 267 L HA -0.141 4.278 4.340 0.132 0.000 0.210 267 L C 2.949 179.687 176.870 -0.220 0.000 1.073 267 L CA 1.436 56.055 54.840 -0.368 0.000 0.748 267 L CB -0.813 40.914 42.059 -0.554 0.000 0.891 267 L HN 0.446 nan 8.230 nan 0.000 0.431 268 A N -0.167 122.539 122.820 -0.190 0.000 1.972 268 A HA -0.205 4.194 4.320 0.132 0.000 0.219 268 A C 2.050 179.577 177.584 -0.095 0.000 1.169 268 A CA 1.537 53.501 52.037 -0.121 0.000 0.635 268 A CB -0.403 18.534 19.000 -0.105 0.000 0.810 268 A HN 0.478 nan 8.150 nan 0.000 0.446 269 E N -1.775 118.364 120.200 -0.102 0.000 2.482 269 E HA 0.219 4.648 4.350 0.132 0.000 0.196 269 E C 1.181 177.735 176.600 -0.077 0.000 1.047 269 E CA 0.394 56.746 56.400 -0.079 0.000 0.869 269 E CB -0.068 29.588 29.700 -0.073 0.000 0.836 269 E HN 0.753 nan 8.360 nan 0.000 0.520 270 G N 1.256 110.000 108.800 -0.093 0.000 2.184 270 G HA2 -0.171 3.868 3.960 0.132 0.000 0.206 270 G HA3 -0.171 3.868 3.960 0.132 0.000 0.206 270 G C -0.290 174.555 174.900 -0.092 0.000 0.995 270 G CA -0.242 44.809 45.100 -0.082 0.000 0.651 270 G HN 0.145 nan 8.290 nan 0.000 0.511 271 D N 1.714 122.045 120.400 -0.114 0.000 2.399 271 D HA 0.446 5.165 4.640 0.132 0.000 0.241 271 D C 1.351 177.567 176.300 -0.139 0.000 1.133 271 D CA 0.827 54.757 54.000 -0.117 0.000 0.890 271 D CB 1.296 42.023 40.800 -0.122 0.000 1.201 271 D HN 0.582 nan 8.370 nan 0.000 0.432 272 S N 2.105 117.734 115.700 -0.119 0.000 2.573 272 S HA 0.081 4.630 4.470 0.132 0.000 0.277 272 S C -1.588 172.913 174.600 -0.164 0.000 1.346 272 S CA -0.978 57.144 58.200 -0.130 0.000 1.034 272 S CB 1.112 64.236 63.200 -0.126 0.000 0.879 272 S HN 0.267 nan 8.310 nan 0.000 0.528 273 P HA -0.167 nan 4.420 nan 0.000 0.217 273 P C 1.154 178.401 177.300 -0.088 0.000 1.148 273 P CA 1.361 64.398 63.100 -0.105 0.000 0.828 273 P CB 0.016 31.735 31.700 0.030 0.000 0.783 274 Q N -0.579 119.053 119.800 -0.281 0.000 2.020 274 Q HA -0.116 4.303 4.340 0.132 0.000 0.202 274 Q C 2.544 178.450 176.000 -0.157 0.000 0.982 274 Q CA 1.791 57.259 55.803 -0.559 0.000 0.838 274 Q CB -1.435 26.734 28.738 -0.948 0.000 0.899 274 Q HN 0.214 nan 8.270 nan 0.000 0.423 275 C N 0.050 119.280 119.300 -0.116 0.000 2.425 275 C HA -0.077 4.462 4.460 0.132 0.000 0.277 275 C C 2.772 177.750 174.990 -0.019 0.000 1.280 275 C CA 0.545 59.541 59.018 -0.037 0.000 1.744 275 C CB -1.303 26.402 27.740 -0.058 0.000 1.989 275 C HN 0.641 nan 8.230 nan 0.000 0.491 276 A N 0.350 123.142 122.820 -0.046 0.000 1.902 276 A HA -0.127 4.272 4.320 0.132 0.000 0.217 276 A C 2.107 179.760 177.584 0.115 0.000 1.181 276 A CA 1.497 53.520 52.037 -0.023 0.000 0.623 276 A CB -0.589 18.285 19.000 -0.209 0.000 0.818 276 A HN 0.612 nan 8.150 nan 0.000 0.443 277 L N -0.399 120.922 121.223 0.163 0.000 2.046 277 L HA -0.177 4.242 4.340 0.132 0.000 0.208 277 L C 2.411 179.301 176.870 0.034 0.000 1.077 277 L CA 0.821 55.733 54.840 0.120 0.000 0.747 277 L CB -0.485 41.674 42.059 0.167 0.000 0.896 277 L HN 0.313 nan 8.230 nan 0.000 0.432 278 I N -0.164 120.449 120.570 0.072 0.000 2.226 278 I HA -0.268 3.981 4.170 0.132 0.000 0.245 278 I C 2.593 178.705 176.117 -0.009 0.000 1.100 278 I CA 1.454 62.770 61.300 0.026 0.000 1.374 278 I CB -1.183 36.856 38.000 0.065 0.000 1.057 278 I HN 0.415 nan 8.210 nan 0.000 0.413 279 Q N 0.434 120.238 119.800 0.005 0.000 2.096 279 Q HA -0.199 4.221 4.340 0.132 0.000 0.204 279 Q C 2.407 178.408 176.000 0.001 0.000 0.982 279 Q CA 1.472 57.276 55.803 0.002 0.000 0.850 279 Q CB -0.201 28.535 28.738 -0.004 0.000 0.901 279 Q HN 0.474 nan 8.270 nan 0.000 0.422 280 I N 1.102 121.663 120.570 -0.014 0.000 2.151 280 I HA -0.325 3.924 4.170 0.132 0.000 0.243 280 I C 2.742 178.807 176.117 -0.087 0.000 1.080 280 I CA 1.751 63.030 61.300 -0.036 0.000 1.339 280 I CB -0.686 37.261 38.000 -0.089 0.000 1.039 280 I HN 0.394 nan 8.210 nan 0.000 0.409 281 T N -1.624 112.796 114.554 -0.225 0.000 2.881 281 T HA -0.187 4.242 4.350 0.132 0.000 0.270 281 T C 1.734 176.468 174.700 0.057 0.000 1.068 281 T CA 1.241 63.222 62.100 -0.198 0.000 1.131 281 T CB -0.219 68.519 68.868 -0.217 0.000 0.871 281 T HN 0.327 nan 8.240 nan 0.000 0.479 282 K N -0.187 120.237 120.400 0.040 0.000 2.334 282 K HA 0.284 4.683 4.320 0.132 0.000 0.195 282 K C 2.491 179.136 176.600 0.076 0.000 1.045 282 K CA 0.089 56.411 56.287 0.060 0.000 1.004 282 K CB 0.328 32.847 32.500 0.032 0.000 0.837 282 K HN 0.241 nan 8.250 nan 0.000 0.510 283 R N -0.096 120.456 120.500 0.087 0.000 2.344 283 R HA 0.184 4.603 4.340 0.132 0.000 0.209 283 R C -0.263 176.104 176.300 0.111 0.000 0.886 283 R CA 0.118 56.266 56.100 0.080 0.000 1.040 283 R CB 1.124 31.457 30.300 0.054 0.000 1.114 283 R HN -0.121 nan 8.270 nan 0.000 0.547 284 V N 3.786 123.815 119.914 0.191 0.000 2.350 284 V HA 0.165 4.364 4.120 0.132 0.000 0.276 284 V C -1.639 174.556 176.094 0.170 0.000 1.028 284 V CA -1.516 60.909 62.300 0.208 0.000 0.860 284 V CB 1.771 33.795 31.823 0.335 0.000 0.990 284 V HN -0.021 nan 8.190 nan 0.000 0.453 285 P HA -0.141 nan 4.420 nan 0.000 0.222 285 P C 1.606 178.873 177.300 -0.056 0.000 1.147 285 P CA 1.061 64.172 63.100 0.019 0.000 0.790 285 P CB 0.070 31.771 31.700 0.002 0.000 0.780 286 I N -5.541 114.916 120.570 -0.189 0.000 2.700 286 I HA -0.137 4.112 4.170 0.132 0.000 0.261 286 I C 1.196 177.030 176.117 -0.473 0.000 1.219 286 I CA 1.494 62.571 61.300 -0.372 0.000 1.463 286 I CB -0.956 36.730 38.000 -0.522 0.000 1.092 286 I HN -0.240 nan 8.210 nan 0.000 0.452 287 F N 1.136 121.094 119.950 0.013 0.000 2.749 287 F HA 0.277 4.865 4.527 0.101 0.000 0.300 287 F C 1.289 177.101 175.800 0.019 0.000 1.103 287 F CA -0.236 57.774 58.000 0.016 0.000 1.342 287 F CB -0.411 38.600 39.000 0.019 0.000 1.098 287 F HN 0.045 nan 8.300 nan 0.000 0.586 288 Q N 1.753 121.635 119.800 0.137 0.000 2.244 288 Q HA -0.045 4.374 4.340 0.132 0.000 0.278 288 Q C 0.019 176.060 176.000 0.068 0.000 1.093 288 Q CA 0.337 56.197 55.803 0.094 0.000 0.916 288 Q CB 0.131 28.903 28.738 0.056 0.000 1.159 288 Q HN 0.272 nan 8.270 nan 0.000 0.384 289 D N 0.117 120.562 120.400 0.076 0.000 2.955 289 D HA -0.219 4.500 4.640 0.132 0.000 0.226 289 D C -0.401 175.931 176.300 0.053 0.000 1.178 289 D CA 1.195 55.230 54.000 0.058 0.000 0.808 289 D CB -0.990 39.831 40.800 0.035 0.000 1.099 289 D HN 0.631 nan 8.370 nan 0.000 0.421 290 A N 0.065 122.931 122.820 0.076 0.000 2.440 290 A HA 0.568 4.967 4.320 0.132 0.000 0.251 290 A C 0.909 178.531 177.584 0.063 0.000 1.089 290 A CA 0.354 52.427 52.037 0.060 0.000 0.779 290 A CB 0.687 19.732 19.000 0.075 0.000 1.022 290 A HN 0.406 nan 8.150 nan 0.000 0.492 291 A N 4.466 127.304 122.820 0.029 0.000 2.511 291 A HA 0.516 4.915 4.320 0.132 0.000 0.242 291 A C -2.188 175.415 177.584 0.032 0.000 1.069 291 A CA -0.939 51.106 52.037 0.014 0.000 0.763 291 A CB -0.616 18.378 19.000 -0.009 0.000 1.001 291 A HN 0.643 nan 8.150 nan 0.000 0.498 292 P HA 0.227 nan 4.420 nan 0.000 0.271 292 P C -2.460 174.834 177.300 -0.011 0.000 1.216 292 P CA -1.002 62.117 63.100 0.032 0.000 0.776 292 P CB -0.125 31.601 31.700 0.042 0.000 0.881 293 P HA 0.014 nan 4.420 nan 0.000 0.269 293 P C -0.611 176.636 177.300 -0.088 0.000 1.209 293 P CA 0.147 63.228 63.100 -0.032 0.000 0.776 293 P CB 0.430 32.119 31.700 -0.018 0.000 0.876 294 V N 4.593 124.462 119.914 -0.075 0.000 2.432 294 V HA 0.206 4.405 4.120 0.132 0.000 0.271 294 V C 0.743 176.770 176.094 -0.110 0.000 1.046 294 V CA -0.215 62.004 62.300 -0.136 0.000 0.945 294 V CB 0.341 32.079 31.823 -0.142 0.000 0.992 294 V HN 0.355 nan 8.190 nan 0.000 0.471 295 I N 5.079 125.547 120.570 -0.171 0.000 2.359 295 I HA 0.335 4.584 4.170 0.132 0.000 0.284 295 I C 0.149 176.281 176.117 0.025 0.000 1.018 295 I CA -0.480 60.802 61.300 -0.029 0.000 1.173 295 I CB 0.592 38.563 38.000 -0.048 0.000 1.326 295 I HN 0.570 nan 8.210 nan 0.000 0.462 296 H N 7.670 126.796 119.070 0.094 0.000 2.819 296 H HA 0.431 5.066 4.556 0.131 0.000 0.303 296 H C -0.095 175.304 175.328 0.119 0.000 1.058 296 H CA 0.301 56.407 56.048 0.097 0.000 1.471 296 H CB 1.083 30.880 29.762 0.059 0.000 1.480 296 H HN 0.563 nan 8.280 nan 0.000 0.517 297 I N -0.735 119.953 120.570 0.196 0.000 3.264 297 I HA 0.415 4.664 4.170 0.132 0.000 0.315 297 I C 0.653 176.826 176.117 0.093 0.000 1.154 297 I CA -1.324 60.058 61.300 0.137 0.000 0.962 297 I CB 2.327 40.392 38.000 0.108 0.000 1.265 297 I HN 0.257 nan 8.210 nan 0.000 0.463 298 R N 0.949 121.483 120.500 0.056 0.000 2.052 298 R HA 0.162 4.581 4.340 0.132 0.000 0.226 298 R C 0.615 176.927 176.300 0.021 0.000 1.145 298 R CA 1.510 57.633 56.100 0.039 0.000 0.952 298 R CB -0.209 30.107 30.300 0.026 0.000 0.847 298 R HN 0.887 nan 8.270 nan 0.000 0.431 299 S N -1.390 114.308 115.700 -0.003 0.000 2.720 299 S HA 0.338 4.887 4.470 0.132 0.000 0.287 299 S C 0.368 174.931 174.600 -0.062 0.000 1.168 299 S CA -0.991 57.196 58.200 -0.021 0.000 0.832 299 S CB 2.124 65.314 63.200 -0.017 0.000 1.166 299 S HN 0.052 nan 8.310 nan 0.000 0.493 300 R N 0.014 120.473 120.500 -0.068 0.000 2.170 300 R HA -0.056 4.363 4.340 0.132 0.000 0.242 300 R C 2.149 178.378 176.300 -0.117 0.000 1.145 300 R CA 1.605 57.640 56.100 -0.109 0.000 0.984 300 R CB -1.031 29.224 30.300 -0.075 0.000 0.869 300 R HN 0.860 nan 8.270 nan 0.000 0.455 301 G N 0.245 108.999 108.800 -0.076 0.000 2.535 301 G HA2 -0.195 3.844 3.960 0.132 0.000 0.218 301 G HA3 -0.195 3.844 3.960 0.132 0.000 0.218 301 G C 0.706 175.563 174.900 -0.072 0.000 1.122 301 G CA 0.538 45.600 45.100 -0.062 0.000 0.769 301 G HN 0.272 nan 8.290 nan 0.000 0.549 302 D N 0.011 120.355 120.400 -0.094 0.000 2.340 302 D HA 0.114 4.833 4.640 0.132 0.000 0.220 302 D C 0.684 176.881 176.300 -0.171 0.000 1.039 302 D CA 0.073 54.018 54.000 -0.091 0.000 0.866 302 D CB 0.683 41.449 40.800 -0.056 0.000 0.913 302 D HN 0.287 nan 8.370 nan 0.000 0.523 303 I N 2.073 122.484 120.570 -0.265 0.000 2.353 303 I HA 0.181 4.430 4.170 0.132 0.000 0.293 303 I C -2.202 173.799 176.117 -0.192 0.000 0.992 303 I CA -2.246 58.816 61.300 -0.397 0.000 1.268 303 I CB 1.592 39.217 38.000 -0.626 0.000 1.387 303 I HN -0.362 nan 8.210 nan 0.000 0.478 304 P HA -0.003 nan 4.420 nan 0.000 0.265 304 P C 0.496 177.745 177.300 -0.085 0.000 1.187 304 P CA -0.280 62.783 63.100 -0.061 0.000 0.766 304 P CB 0.558 32.242 31.700 -0.027 0.000 0.820 305 R N 3.289 123.744 120.500 -0.074 0.000 2.105 305 R HA -0.181 4.238 4.340 0.132 0.000 0.239 305 R C 1.659 177.889 176.300 -0.116 0.000 1.135 305 R CA 2.189 58.237 56.100 -0.086 0.000 0.967 305 R CB -1.018 29.244 30.300 -0.063 0.000 0.861 305 R HN 0.556 nan 8.270 nan 0.000 0.442 306 A N -0.523 122.194 122.820 -0.172 0.000 2.168 306 A HA -0.085 4.314 4.320 0.132 0.000 0.215 306 A C 2.281 179.814 177.584 -0.085 0.000 1.152 306 A CA 1.038 52.976 52.037 -0.166 0.000 0.716 306 A CB -0.464 18.376 19.000 -0.267 0.000 0.794 306 A HN 0.504 nan 8.150 nan 0.000 0.465 307 C N -0.607 118.654 119.300 -0.064 0.000 2.594 307 C HA 0.033 4.572 4.460 0.132 0.000 0.265 307 C C 2.572 177.543 174.990 -0.032 0.000 1.351 307 C CA 0.236 59.239 59.018 -0.025 0.000 1.744 307 C CB -0.762 26.989 27.740 0.019 0.000 1.890 307 C HN 0.595 nan 8.230 nan 0.000 0.551 308 Q N 1.353 121.120 119.800 -0.055 0.000 2.124 308 Q HA -0.156 4.263 4.340 0.132 0.000 0.202 308 Q C 1.890 177.873 176.000 -0.029 0.000 0.977 308 Q CA 1.259 57.031 55.803 -0.052 0.000 0.850 308 Q CB -0.260 28.443 28.738 -0.059 0.000 0.901 308 Q HN 0.674 nan 8.270 nan 0.000 0.429 309 K N 0.203 120.585 120.400 -0.030 0.000 2.439 309 K HA 0.042 4.441 4.320 0.132 0.000 0.197 309 K C 1.487 178.074 176.600 -0.022 0.000 1.041 309 K CA 0.415 56.688 56.287 -0.022 0.000 0.970 309 K CB 0.278 32.763 32.500 -0.025 0.000 0.773 309 K HN -0.037 nan 8.250 nan 0.000 0.479 310 S N 0.772 116.457 115.700 -0.025 0.000 2.577 310 S HA 0.173 4.722 4.470 0.132 0.000 0.219 310 S C 0.285 174.882 174.600 -0.005 0.000 0.962 310 S CA -0.143 58.031 58.200 -0.043 0.000 0.921 310 S CB 0.099 63.255 63.200 -0.074 0.000 0.789 310 S HN 0.136 nan 8.310 nan 0.000 0.497 311 L N 2.282 123.527 121.223 0.037 0.000 2.326 311 L HA 0.535 4.954 4.340 0.132 0.000 0.278 311 L C 0.198 177.131 176.870 0.104 0.000 1.092 311 L CA -0.312 54.586 54.840 0.098 0.000 0.810 311 L CB 0.586 42.697 42.059 0.087 0.000 1.153 311 L HN 0.007 nan 8.230 nan 0.000 0.439 312 R N 2.430 123.038 120.500 0.181 0.000 2.774 312 R HA 0.503 4.922 4.340 0.132 0.000 0.272 312 R C -2.677 173.745 176.300 0.204 0.000 1.000 312 R CA -1.997 54.225 56.100 0.203 0.000 0.906 312 R CB 1.171 31.650 30.300 0.298 0.000 1.227 312 R HN 0.212 nan 8.270 nan 0.000 0.468 313 P HA -0.002 nan 4.420 nan 0.000 0.266 313 P C -0.611 176.697 177.300 0.013 0.000 1.195 313 P CA -0.186 62.954 63.100 0.067 0.000 0.768 313 P CB 0.387 32.113 31.700 0.043 0.000 0.838 314 V N 5.901 125.766 119.914 -0.081 0.000 2.485 314 V HA 0.110 4.309 4.120 0.132 0.000 0.287 314 V C -1.261 174.644 176.094 -0.315 0.000 1.022 314 V CA -0.897 61.238 62.300 -0.275 0.000 1.067 314 V CB -0.239 31.465 31.823 -0.199 0.000 0.967 314 V HN 0.632 nan 8.190 nan 0.000 0.479 315 P HA 0.291 nan 4.420 nan 0.000 0.276 315 P C -2.088 175.032 177.300 -0.299 0.000 1.261 315 P CA -1.733 61.154 63.100 -0.355 0.000 0.800 315 P CB 0.488 31.930 31.700 -0.430 0.000 1.066 316 P HA -0.035 nan 4.420 nan 0.000 0.220 316 P C 0.248 177.457 177.300 -0.151 0.000 1.148 316 P CA 1.090 64.105 63.100 -0.141 0.000 0.803 316 P CB 0.149 31.796 31.700 -0.089 0.000 0.782 317 S N 0.424 116.016 115.700 -0.180 0.000 2.300 317 S HA 0.278 4.827 4.470 0.132 0.000 0.172 317 S C -2.559 171.927 174.600 -0.190 0.000 1.484 317 S CA -0.837 57.276 58.200 -0.145 0.000 1.265 317 S CB 0.716 63.868 63.200 -0.080 0.000 1.313 317 S HN 0.166 nan 8.310 nan 0.000 0.387 318 P HA 0.533 nan 4.420 nan 0.000 0.275 318 P C -0.881 176.364 177.300 -0.091 0.000 1.227 318 P CA -0.206 62.633 63.100 -0.434 0.000 0.781 318 P CB 1.036 32.336 31.700 -0.667 0.000 0.906 319 A N 2.780 125.662 122.820 0.104 0.000 2.386 319 A HA 0.469 4.868 4.320 0.132 0.000 0.311 319 A C 1.257 178.975 177.584 0.223 0.000 1.068 319 A CA -0.818 51.307 52.037 0.147 0.000 0.743 319 A CB 0.689 19.761 19.000 0.120 0.000 1.258 319 A HN 0.463 nan 8.150 nan 0.000 0.429 320 I N 0.640 121.314 120.570 0.172 0.000 2.208 320 I HA -0.214 4.035 4.170 0.132 0.000 0.245 320 I C 1.797 177.974 176.117 0.100 0.000 1.097 320 I CA 1.880 63.269 61.300 0.148 0.000 1.363 320 I CB -0.160 37.952 38.000 0.185 0.000 1.051 320 I HN 0.854 nan 8.210 nan 0.000 0.413 321 D N 1.209 121.680 120.400 0.119 0.000 2.363 321 D HA -0.052 4.667 4.640 0.132 0.000 0.226 321 D C 1.408 177.749 176.300 0.067 0.000 1.020 321 D CA 0.829 54.878 54.000 0.081 0.000 0.892 321 D CB 0.039 40.902 40.800 0.105 0.000 0.900 321 D HN 0.336 nan 8.370 nan 0.000 0.531 322 A N -0.501 122.382 122.820 0.105 0.000 2.390 322 A HA 0.612 5.011 4.320 0.132 0.000 0.232 322 A C 1.707 179.283 177.584 -0.013 0.000 1.233 322 A CA 0.263 52.364 52.037 0.106 0.000 0.907 322 A CB 0.050 19.183 19.000 0.221 0.000 0.967 322 A HN 0.442 nan 8.150 nan 0.000 0.512 323 G N -2.132 106.626 108.800 -0.070 0.000 2.163 323 G HA2 -0.231 3.808 3.960 0.132 0.000 0.213 323 G HA3 -0.231 3.808 3.960 0.132 0.000 0.213 323 G C -0.266 174.414 174.900 -0.368 0.000 0.991 323 G CA -0.202 44.750 45.100 -0.246 0.000 0.653 323 G HN 0.401 nan 8.290 nan 0.000 0.518 324 W N 1.034 122.304 121.300 -0.049 0.000 2.433 324 W HA 0.549 5.287 4.660 0.130 0.000 0.331 324 W C 1.335 177.812 176.519 -0.070 0.000 1.110 324 W CA -0.482 56.829 57.345 -0.056 0.000 1.450 324 W CB 0.858 30.293 29.460 -0.041 0.000 1.348 324 W HN -0.024 nan 8.180 nan 0.000 0.415 325 V N 2.902 122.836 119.914 0.033 0.000 2.307 325 V HA -0.189 4.010 4.120 0.132 0.000 0.245 325 V C 1.096 177.174 176.094 -0.026 0.000 1.045 325 V CA 1.560 63.843 62.300 -0.028 0.000 1.024 325 V CB -0.782 30.988 31.823 -0.088 0.000 0.651 325 V HN 0.751 nan 8.190 nan 0.000 0.449 326 C N -3.263 115.998 119.300 -0.064 0.000 3.295 326 C HA 0.754 5.293 4.460 0.132 0.000 0.341 326 C C -0.956 173.908 174.990 -0.211 0.000 1.418 326 C CA -1.004 57.902 59.018 -0.187 0.000 1.240 326 C CB 1.274 28.781 27.740 -0.389 0.000 1.562 326 C HN -0.073 nan 8.230 nan 0.000 0.457 327 V N 1.515 121.260 119.914 -0.281 0.000 2.444 327 V HA 0.485 4.684 4.120 0.132 0.000 0.294 327 V C -0.709 175.188 176.094 -0.328 0.000 1.022 327 V CA 0.003 62.178 62.300 -0.208 0.000 0.850 327 V CB 1.207 32.956 31.823 -0.123 0.000 0.992 327 V HN 0.733 nan 8.190 nan 0.000 0.426 328 F N 3.351 123.292 119.950 -0.016 0.000 2.427 328 F HA 0.470 5.077 4.527 0.133 0.000 0.352 328 F C 0.513 176.267 175.800 -0.078 0.000 1.100 328 F CA -0.042 57.934 58.000 -0.041 0.000 1.191 328 F CB 1.070 40.065 39.000 -0.009 0.000 1.128 328 F HN 0.466 nan 8.300 nan 0.000 0.533 329 Q N 3.925 123.748 119.800 0.038 0.000 2.368 329 Q HA 0.508 4.927 4.340 0.132 0.000 0.263 329 Q C -1.552 174.467 176.000 0.032 0.000 1.009 329 Q CA -0.733 55.038 55.803 -0.053 0.000 0.818 329 Q CB 0.977 29.531 28.738 -0.306 0.000 1.239 329 Q HN 0.580 nan 8.270 nan 0.000 0.464 330 L N 2.796 124.051 121.223 0.053 0.000 2.439 330 L HA 0.240 4.659 4.340 0.132 0.000 0.259 330 L C 1.364 178.272 176.870 0.064 0.000 1.129 330 L CA 0.271 55.145 54.840 0.057 0.000 0.803 330 L CB 0.846 42.927 42.059 0.037 0.000 1.161 330 L HN 0.785 nan 8.230 nan 0.000 0.462 331 Q N 0.313 120.150 119.800 0.062 0.000 2.224 331 Q HA -0.167 4.252 4.340 0.132 0.000 0.203 331 Q C 0.507 176.535 176.000 0.047 0.000 0.970 331 Q CA 1.375 57.216 55.803 0.063 0.000 0.865 331 Q CB 0.060 28.829 28.738 0.051 0.000 0.922 331 Q HN 0.777 nan 8.270 nan 0.000 0.445 332 D N -1.799 118.622 120.400 0.035 0.000 2.319 332 D HA 0.036 4.755 4.640 0.132 0.000 0.230 332 D C 1.071 177.387 176.300 0.027 0.000 1.094 332 D CA 0.820 54.836 54.000 0.026 0.000 0.856 332 D CB 0.188 40.999 40.800 0.019 0.000 0.915 332 D HN 0.280 nan 8.370 nan 0.000 0.517 333 G N 0.186 109.006 108.800 0.034 0.000 2.234 333 G HA2 -0.309 3.730 3.960 0.132 0.000 0.235 333 G HA3 -0.309 3.730 3.960 0.132 0.000 0.235 333 G C 0.287 175.201 174.900 0.022 0.000 0.997 333 G CA 0.004 45.122 45.100 0.029 0.000 0.623 333 G HN 0.460 nan 8.290 nan 0.000 0.514 334 K N 1.288 121.701 120.400 0.023 0.000 2.518 334 K HA 0.410 4.809 4.320 0.132 0.000 0.276 334 K C -0.181 176.435 176.600 0.027 0.000 0.974 334 K CA 1.191 57.492 56.287 0.023 0.000 0.986 334 K CB 0.316 32.830 32.500 0.024 0.000 0.901 334 K HN 0.202 nan 8.250 nan 0.000 0.497 335 T N 3.068 117.638 114.554 0.026 0.000 2.881 335 T HA 0.449 4.878 4.350 0.132 0.000 0.291 335 T C -0.715 174.016 174.700 0.053 0.000 0.990 335 T CA -0.765 61.351 62.100 0.027 0.000 0.976 335 T CB 0.669 69.531 68.868 -0.011 0.000 0.970 335 T HN 0.284 nan 8.240 nan 0.000 0.438 336 L N 2.246 123.535 121.223 0.109 0.000 2.410 336 L HA 0.726 5.145 4.340 0.132 0.000 0.270 336 L C 0.673 177.665 176.870 0.204 0.000 0.983 336 L CA -0.990 53.944 54.840 0.157 0.000 0.822 336 L CB 2.057 44.224 42.059 0.180 0.000 1.285 336 L HN 0.808 nan 8.230 nan 0.000 0.409 337 G N 2.235 111.172 108.800 0.229 0.000 2.420 337 G HA2 0.505 4.544 3.960 0.132 0.000 0.284 337 G HA3 0.505 4.544 3.960 0.132 0.000 0.284 337 G C -1.193 173.929 174.900 0.371 0.000 1.177 337 G CA -0.418 44.885 45.100 0.339 0.000 0.841 337 G HN 0.373 nan 8.290 nan 0.000 0.527 338 L N 1.450 122.826 121.223 0.255 0.000 2.262 338 L HA 0.611 5.030 4.340 0.132 0.000 0.288 338 L C -0.083 176.750 176.870 -0.061 0.000 1.035 338 L CA -0.970 53.947 54.840 0.128 0.000 0.820 338 L CB 1.156 43.288 42.059 0.123 0.000 1.204 338 L HN 0.356 nan 8.230 nan 0.000 0.424 339 K N 5.053 125.305 120.400 -0.247 0.000 2.206 339 K HA 0.662 5.061 4.320 0.132 0.000 0.264 339 K C -0.925 175.416 176.600 -0.432 0.000 0.967 339 K CA -0.257 55.667 56.287 -0.605 0.000 0.844 339 K CB 0.875 32.837 32.500 -0.896 0.000 1.099 339 K HN 0.633 nan 8.250 nan 0.000 0.441 340 I N 0.000 120.296 120.570 -0.457 0.000 2.984 340 I HA 0.000 4.249 4.170 0.132 0.000 0.288 340 I CA 0.000 61.068 61.300 -0.386 0.000 1.566 340 I CB 0.000 37.711 38.000 -0.481 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494