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 2ork_1_C DATA FIRST_RESID 206 DATA SEQUENCE SLRQQVEALQ GQVQHLQAAF SQYKKVELFP NGQSVGEKIF KTAGFVKPFT DATA SEQUENCE EAQLLcTQAG GQLASPRSAA ENAALQQLVV AKNEAAFLSM TDSKTEGKFT DATA SEQUENCE YPTGESLVYS NWAPGEPNDD GGSEDcVEIF TNGKWNDRAc GEKRLVVcEF 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 206 S HA 0.000 nan 4.470 nan 0.000 0.327 206 S C 0.000 174.598 174.600 -0.004 0.000 1.055 206 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 206 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 207 L N 2.138 123.359 121.223 -0.004 0.000 2.189 207 L HA 0.498 4.839 4.340 0.002 0.000 0.199 207 L C 2.554 179.422 176.870 -0.003 0.000 1.074 207 L CA 1.177 56.015 54.840 -0.004 0.000 0.783 207 L CB -0.450 41.607 42.059 -0.003 0.000 0.955 207 L HN 0.322 nan 8.230 nan 0.000 0.460 208 R N -0.425 120.074 120.500 -0.003 0.000 2.159 208 R HA -0.195 4.146 4.340 0.002 0.000 0.237 208 R C 2.118 178.417 176.300 -0.002 0.000 1.131 208 R CA 1.667 57.765 56.100 -0.002 0.000 0.982 208 R CB -0.153 30.145 30.300 -0.002 0.000 0.868 208 R HN 0.571 nan 8.270 nan 0.000 0.453 209 Q N -0.239 119.560 119.800 -0.003 0.000 2.089 209 Q HA -0.101 4.240 4.340 0.002 0.000 0.195 209 Q C 2.059 178.057 176.000 -0.004 0.000 0.963 209 Q CA 0.896 56.697 55.803 -0.003 0.000 0.834 209 Q CB 0.160 28.896 28.738 -0.004 0.000 0.906 209 Q HN 0.418 nan 8.270 nan 0.000 0.452 210 Q N -0.398 119.399 119.800 -0.004 0.000 2.096 210 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 210 Q C 2.118 178.116 176.000 -0.004 0.000 0.982 210 Q CA 1.678 57.478 55.803 -0.005 0.000 0.850 210 Q CB 0.018 28.753 28.738 -0.006 0.000 0.901 210 Q HN 0.219 nan 8.270 nan 0.000 0.422 211 V N 0.978 120.890 119.914 -0.003 0.000 2.343 211 V HA -0.273 3.848 4.120 0.002 0.000 0.247 211 V C 2.199 178.293 176.094 -0.001 0.000 1.051 211 V CA 2.068 64.366 62.300 -0.002 0.000 1.036 211 V CB -0.582 31.240 31.823 -0.002 0.000 0.654 211 V HN 0.442 nan 8.190 nan 0.000 0.451 212 E N 0.327 120.527 120.200 -0.001 0.000 2.085 212 E HA -0.258 4.093 4.350 0.002 0.000 0.194 212 E C 2.203 178.804 176.600 0.001 0.000 0.994 212 E CA 1.578 57.978 56.400 0.001 0.000 0.801 212 E CB -0.200 29.500 29.700 0.000 0.000 0.743 212 E HN 0.567 nan 8.360 nan 0.000 0.453 213 A N 1.135 123.954 122.820 -0.002 0.000 1.873 213 A HA -0.150 4.171 4.320 0.002 0.000 0.215 213 A C 2.161 179.744 177.584 -0.002 0.000 1.186 213 A CA 1.284 53.319 52.037 -0.004 0.000 0.616 213 A CB -0.753 18.242 19.000 -0.008 0.000 0.823 213 A HN 0.389 nan 8.150 nan 0.000 0.442 214 L N -0.017 121.205 121.223 -0.002 0.000 2.043 214 L HA -0.250 4.091 4.340 0.002 0.000 0.212 214 L C 2.440 179.314 176.870 0.006 0.000 1.075 214 L CA 2.482 57.322 54.840 -0.000 0.000 0.752 214 L CB -0.877 41.180 42.059 -0.003 0.000 0.891 214 L HN 0.532 nan 8.230 nan 0.000 0.432 215 Q N -0.803 119.000 119.800 0.007 0.000 2.061 215 Q HA -0.175 4.166 4.340 0.002 0.000 0.204 215 Q C 2.116 178.128 176.000 0.021 0.000 0.984 215 Q CA 1.681 57.491 55.803 0.011 0.000 0.846 215 Q CB -0.672 28.071 28.738 0.009 0.000 0.902 215 Q HN 0.709 nan 8.270 nan 0.000 0.421 216 G N 0.401 109.213 108.800 0.020 0.000 2.440 216 G HA2 -0.309 3.652 3.960 0.002 0.000 0.218 216 G HA3 -0.309 3.652 3.960 0.002 0.000 0.218 216 G C 1.195 176.126 174.900 0.051 0.000 1.154 216 G CA 0.845 45.963 45.100 0.030 0.000 0.767 216 G HN 0.325 nan 8.290 nan 0.000 0.552 217 Q N -0.355 119.466 119.800 0.035 0.000 2.050 217 Q HA -0.060 4.281 4.340 0.002 0.000 0.202 217 Q C 2.862 178.909 176.000 0.079 0.000 0.980 217 Q CA 1.416 57.249 55.803 0.049 0.000 0.840 217 Q CB -0.256 28.492 28.738 0.017 0.000 0.898 217 Q HN 0.393 nan 8.270 nan 0.000 0.424 218 V N 0.833 120.774 119.914 0.045 0.000 2.358 218 V HA -0.233 3.888 4.120 0.002 0.000 0.246 218 V C 2.205 178.325 176.094 0.044 0.000 1.047 218 V CA 1.450 63.769 62.300 0.032 0.000 1.035 218 V CB -0.436 31.394 31.823 0.011 0.000 0.658 218 V HN 0.321 nan 8.190 nan 0.000 0.452 219 Q N -0.358 119.473 119.800 0.052 0.000 2.084 219 Q HA -0.230 4.111 4.340 0.002 0.000 0.202 219 Q C 2.161 178.201 176.000 0.066 0.000 0.978 219 Q CA 2.217 58.050 55.803 0.051 0.000 0.844 219 Q CB -0.736 28.030 28.738 0.047 0.000 0.898 219 Q HN 0.874 nan 8.270 nan 0.000 0.426 220 H N 0.225 119.304 119.070 0.016 0.000 2.319 220 H HA -0.044 4.513 4.556 0.002 0.000 0.299 220 H C 1.968 177.316 175.328 0.034 0.000 1.092 220 H CA 1.584 57.645 56.048 0.021 0.000 1.302 220 H CB -0.213 29.556 29.762 0.013 0.000 1.373 220 H HN 0.138 nan 8.280 nan 0.000 0.497 221 L N 0.066 121.301 121.223 0.021 0.000 2.046 221 L HA -0.217 4.124 4.340 0.002 0.000 0.208 221 L C 2.699 179.567 176.870 -0.003 0.000 1.077 221 L CA 1.578 56.408 54.840 -0.017 0.000 0.747 221 L CB -0.427 41.645 42.059 0.023 0.000 0.896 221 L HN 0.479 nan 8.230 nan 0.000 0.432 222 Q N -0.593 119.218 119.800 0.019 0.000 2.061 222 Q HA -0.250 4.091 4.340 0.002 0.000 0.204 222 Q C 2.383 178.416 176.000 0.055 0.000 0.984 222 Q CA 1.802 57.646 55.803 0.068 0.000 0.846 222 Q CB -0.298 28.469 28.738 0.048 0.000 0.902 222 Q HN 0.594 nan 8.270 nan 0.000 0.421 223 A N 1.056 123.860 122.820 -0.027 0.000 1.877 223 A HA -0.113 4.208 4.320 0.002 0.000 0.216 223 A C 2.309 179.846 177.584 -0.079 0.000 1.186 223 A CA 1.655 53.659 52.037 -0.055 0.000 0.620 223 A CB -0.842 18.111 19.000 -0.077 0.000 0.822 223 A HN 0.407 nan 8.150 nan 0.000 0.443 224 A N -1.346 121.363 122.820 -0.186 0.000 1.902 224 A HA -0.022 4.300 4.320 0.002 0.000 0.217 224 A C 2.052 179.664 177.584 0.047 0.000 1.181 224 A CA 1.638 53.593 52.037 -0.137 0.000 0.623 224 A CB -0.705 18.119 19.000 -0.294 0.000 0.818 224 A HN 0.659 nan 8.150 nan 0.000 0.443 225 F N 0.890 120.806 119.950 -0.056 0.000 2.134 225 F HA -0.111 4.417 4.527 0.002 0.000 0.299 225 F C 2.689 178.557 175.800 0.113 0.000 1.097 225 F CA 1.598 59.618 58.000 0.033 0.000 1.264 225 F CB -0.571 38.425 39.000 -0.007 0.000 1.001 225 F HN 0.237 nan 8.300 nan 0.000 0.479 226 S N -0.400 115.266 115.700 -0.057 0.000 2.368 226 S HA -0.277 4.194 4.470 0.002 0.000 0.225 226 S C 2.190 176.705 174.600 -0.142 0.000 1.030 226 S CA 1.597 59.706 58.200 -0.151 0.000 0.999 226 S CB -0.623 62.552 63.200 -0.041 0.000 0.844 226 S HN 0.697 nan 8.310 nan 0.000 0.459 227 Q N -0.828 118.931 119.800 -0.069 0.000 2.050 227 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 227 Q C 2.031 177.997 176.000 -0.056 0.000 0.980 227 Q CA 1.940 57.712 55.803 -0.053 0.000 0.840 227 Q CB -0.459 28.267 28.738 -0.019 0.000 0.898 227 Q HN 0.832 nan 8.270 nan 0.000 0.424 228 Y N 1.043 121.252 120.300 -0.152 0.000 2.181 228 Y HA -0.187 4.363 4.550 0.001 0.000 0.288 228 Y C 1.851 177.631 175.900 -0.201 0.000 1.146 228 Y CA 1.836 59.855 58.100 -0.136 0.000 1.164 228 Y CB -0.048 38.364 38.460 -0.080 0.000 0.982 228 Y HN -0.007 nan 8.280 nan 0.000 0.515 229 K N 0.524 120.645 120.400 -0.465 0.000 2.063 229 K HA -0.207 4.114 4.320 0.002 0.000 0.208 229 K C 2.043 178.424 176.600 -0.366 0.000 1.048 229 K CA 2.124 58.090 56.287 -0.536 0.000 0.928 229 K CB -0.174 32.036 32.500 -0.483 0.000 0.713 229 K HN 0.401 nan 8.250 nan 0.000 0.442 230 K N 0.521 120.772 120.400 -0.250 0.000 2.057 230 K HA -0.102 4.220 4.320 0.002 0.000 0.207 230 K C 2.146 178.672 176.600 -0.123 0.000 1.049 230 K CA 1.240 57.435 56.287 -0.152 0.000 0.931 230 K CB -0.199 32.229 32.500 -0.119 0.000 0.714 230 K HN -0.056 nan 8.250 nan 0.000 0.440 231 V N 1.837 121.653 119.914 -0.164 0.000 2.287 231 V HA -0.259 3.863 4.120 0.002 0.000 0.248 231 V C 2.436 178.456 176.094 -0.125 0.000 1.053 231 V CA 2.171 64.412 62.300 -0.098 0.000 1.027 231 V CB -0.492 31.274 31.823 -0.096 0.000 0.646 231 V HN 0.368 nan 8.190 nan 0.000 0.447 232 E N 0.753 120.745 120.200 -0.346 0.000 2.058 232 E HA -0.214 4.137 4.350 0.002 0.000 0.194 232 E C 1.930 178.434 176.600 -0.161 0.000 0.997 232 E CA 1.721 57.927 56.400 -0.323 0.000 0.801 232 E CB -0.506 28.859 29.700 -0.558 0.000 0.746 232 E HN 0.586 nan 8.360 nan 0.000 0.450 233 L N -0.431 120.717 121.223 -0.126 0.000 2.376 233 L HA 0.055 4.396 4.340 0.002 0.000 0.219 233 L C 0.744 177.629 176.870 0.024 0.000 1.133 233 L CA -0.183 54.630 54.840 -0.046 0.000 0.816 233 L CB -0.214 41.823 42.059 -0.035 0.000 0.933 233 L HN 0.101 nan 8.230 nan 0.000 0.449 234 F N 3.098 122.991 119.950 -0.094 0.000 2.420 234 F HA 0.294 4.821 4.527 0.001 0.000 0.352 234 F C -1.536 174.231 175.800 -0.054 0.000 1.108 234 F CA -2.476 55.485 58.000 -0.065 0.000 1.162 234 F CB 0.823 39.785 39.000 -0.064 0.000 1.118 234 F HN -0.174 nan 8.300 nan 0.000 0.510 235 P HA 0.150 nan 4.420 nan 0.000 0.274 235 P C -0.346 176.796 177.300 -0.264 0.000 1.352 235 P CA 0.338 63.014 63.100 -0.707 0.000 0.947 235 P CB 0.438 31.581 31.700 -0.930 0.000 1.437 236 N N 0.081 118.671 118.700 -0.184 0.000 2.205 236 N HA 0.140 4.881 4.740 0.002 0.000 0.201 236 N C 0.891 176.382 175.510 -0.033 0.000 1.128 236 N CA 0.309 53.297 53.050 -0.103 0.000 0.867 236 N CB 1.077 39.500 38.487 -0.106 0.000 0.996 236 N HN 0.163 nan 8.380 nan 0.000 0.503 237 G N -0.205 108.587 108.800 -0.013 0.000 2.511 237 G HA2 0.589 4.550 3.960 0.002 0.000 0.318 237 G HA3 0.589 4.550 3.960 0.002 0.000 0.318 237 G C -0.903 174.037 174.900 0.066 0.000 1.210 237 G CA -0.207 44.917 45.100 0.040 0.000 0.969 237 G HN -0.153 nan 8.290 nan 0.000 0.484 238 Q N -0.085 119.787 119.800 0.120 0.000 2.271 238 Q HA 0.422 4.764 4.340 0.002 0.000 0.268 238 Q C -1.133 174.934 176.000 0.111 0.000 1.021 238 Q CA -0.580 55.300 55.803 0.129 0.000 0.802 238 Q CB 2.169 31.019 28.738 0.187 0.000 1.282 238 Q HN 0.506 nan 8.270 nan 0.000 0.431 239 S N 1.423 117.156 115.700 0.056 0.000 2.442 239 S HA 0.642 5.114 4.470 0.002 0.000 0.297 239 S C -1.031 173.581 174.600 0.019 0.000 1.131 239 S CA -0.483 57.726 58.200 0.014 0.000 1.092 239 S CB 0.846 64.044 63.200 -0.003 0.000 0.998 239 S HN 0.393 nan 8.310 nan 0.000 0.478 240 V N 6.473 126.377 119.914 -0.016 0.000 2.567 240 V HA 0.680 4.801 4.120 0.002 0.000 0.298 240 V C 0.642 176.711 176.094 -0.042 0.000 1.047 240 V CA 0.711 63.008 62.300 -0.005 0.000 0.880 240 V CB 0.481 32.337 31.823 0.054 0.000 1.009 240 V HN 1.339 nan 8.190 nan 0.000 0.429 241 G N 6.216 115.001 108.800 -0.025 0.000 2.622 241 G HA2 -0.323 3.638 3.960 0.002 0.000 0.307 241 G HA3 -0.323 3.638 3.960 0.002 0.000 0.307 241 G C 0.472 175.352 174.900 -0.035 0.000 1.226 241 G CA 0.959 46.041 45.100 -0.030 0.000 0.997 241 G HN 0.888 nan 8.290 nan 0.000 0.551 242 E N 0.867 121.039 120.200 -0.046 0.000 2.479 242 E HA 0.196 4.547 4.350 0.002 0.000 0.193 242 E C 1.047 177.608 176.600 -0.065 0.000 1.049 242 E CA 0.352 56.729 56.400 -0.039 0.000 0.870 242 E CB 0.325 30.006 29.700 -0.032 0.000 0.944 242 E HN 0.440 nan 8.360 nan 0.000 0.492 243 K N 1.332 121.659 120.400 -0.122 0.000 2.123 243 K HA 0.440 4.762 4.320 0.002 0.000 0.259 243 K C -0.955 175.507 176.600 -0.230 0.000 0.960 243 K CA -0.434 55.722 56.287 -0.219 0.000 0.872 243 K CB 0.932 33.207 32.500 -0.374 0.000 1.079 243 K HN -0.103 nan 8.250 nan 0.000 0.440 244 I N 4.034 124.478 120.570 -0.211 0.000 2.447 244 I HA 0.272 4.443 4.170 0.002 0.000 0.287 244 I C -1.028 175.018 176.117 -0.120 0.000 1.023 244 I CA -0.864 60.372 61.300 -0.106 0.000 1.083 244 I CB 1.203 39.230 38.000 0.044 0.000 1.245 244 I HN 0.480 nan 8.210 nan 0.000 0.434 245 F N 5.285 125.281 119.950 0.076 0.000 2.394 245 F HA 0.514 5.042 4.527 0.002 0.000 0.340 245 F C 0.362 176.214 175.800 0.087 0.000 1.105 245 F CA -0.483 57.552 58.000 0.059 0.000 1.124 245 F CB 1.072 40.080 39.000 0.013 0.000 1.145 245 F HN 0.293 nan 8.300 nan 0.000 0.505 246 K N 1.174 121.762 120.400 0.313 0.000 2.513 246 K HA 0.355 4.676 4.320 0.002 0.000 0.251 246 K C -0.923 175.743 176.600 0.111 0.000 0.939 246 K CA -0.530 55.873 56.287 0.194 0.000 0.793 246 K CB 1.880 34.505 32.500 0.209 0.000 1.241 246 K HN 0.670 nan 8.250 nan 0.000 0.431 247 T N 1.948 116.511 114.554 0.015 0.000 2.882 247 T HA 0.414 4.765 4.350 0.002 0.000 0.287 247 T C 0.971 175.584 174.700 -0.146 0.000 0.992 247 T CA -0.002 62.054 62.100 -0.074 0.000 1.076 247 T CB 1.247 70.058 68.868 -0.095 0.000 0.961 247 T HN 0.657 nan 8.240 nan 0.000 0.490 248 A N 2.888 125.528 122.820 -0.299 0.000 2.119 248 A HA 0.404 4.725 4.320 0.002 0.000 0.216 248 A C 1.913 179.165 177.584 -0.554 0.000 1.152 248 A CA 0.998 52.714 52.037 -0.535 0.000 0.708 248 A CB -0.964 17.398 19.000 -1.064 0.000 0.805 248 A HN 1.878 nan 8.150 nan 0.000 0.460 249 G N -1.940 106.630 108.800 -0.382 0.000 2.162 249 G HA2 -0.258 3.703 3.960 0.002 0.000 0.260 249 G HA3 -0.258 3.703 3.960 0.002 0.000 0.260 249 G C 0.056 174.916 174.900 -0.068 0.000 0.976 249 G CA 0.658 45.651 45.100 -0.179 0.000 0.655 249 G HN 1.359 nan 8.290 nan 0.000 0.533 250 F N -1.145 118.808 119.950 0.005 0.000 2.640 250 F HA 0.857 5.385 4.527 0.002 0.000 0.324 250 F C -0.017 175.792 175.800 0.015 0.000 1.077 250 F CA -1.802 56.203 58.000 0.008 0.000 0.965 250 F CB 1.109 40.115 39.000 0.011 0.000 1.351 250 F HN 0.590 nan 8.300 nan 0.000 0.487 251 V N -0.182 119.947 119.914 0.359 0.000 2.630 251 V HA 0.836 4.958 4.120 0.002 0.000 0.305 251 V C -0.834 175.435 176.094 0.291 0.000 1.046 251 V CA -0.698 61.741 62.300 0.231 0.000 0.934 251 V CB 1.546 33.434 31.823 0.109 0.000 1.003 251 V HN 0.862 nan 8.190 nan 0.000 0.451 252 K N 2.959 123.519 120.400 0.266 0.000 2.536 252 K HA 0.617 4.939 4.320 0.002 0.000 0.269 252 K C -3.076 173.715 176.600 0.318 0.000 0.965 252 K CA -1.924 54.512 56.287 0.247 0.000 0.860 252 K CB 2.449 35.097 32.500 0.247 0.000 1.423 252 K HN 0.438 nan 8.250 nan 0.000 0.438 253 P HA 0.113 nan 4.420 nan 0.000 0.272 253 P C 0.621 178.042 177.300 0.202 0.000 1.240 253 P CA -0.332 62.961 63.100 0.322 0.000 0.791 253 P CB 0.328 32.136 31.700 0.180 0.000 0.978 254 F N 1.304 121.125 119.950 -0.214 0.000 2.095 254 F HA -0.252 4.277 4.527 0.002 0.000 0.298 254 F C 2.020 177.670 175.800 -0.250 0.000 1.104 254 F CA 2.316 59.936 58.000 -0.632 0.000 1.232 254 F CB -1.101 37.345 39.000 -0.922 0.000 0.987 254 F HN 0.186 nan 8.300 nan 0.000 0.475 255 T N -0.032 114.449 114.554 -0.122 0.000 2.746 255 T HA -0.190 4.161 4.350 0.002 0.000 0.267 255 T C 1.625 176.207 174.700 -0.196 0.000 1.039 255 T CA 1.840 63.836 62.100 -0.173 0.000 1.142 255 T CB -0.266 68.605 68.868 0.004 0.000 0.866 255 T HN 0.269 nan 8.240 nan 0.000 0.444 256 E N 1.121 121.264 120.200 -0.095 0.000 2.072 256 E HA 0.083 4.434 4.350 0.002 0.000 0.191 256 E C 2.416 178.985 176.600 -0.051 0.000 0.985 256 E CA 1.000 57.375 56.400 -0.041 0.000 0.801 256 E CB -0.436 29.278 29.700 0.023 0.000 0.750 256 E HN 0.452 nan 8.360 nan 0.000 0.452 257 A N 0.842 123.621 122.820 -0.069 0.000 1.908 257 A HA -0.325 3.996 4.320 0.002 0.000 0.218 257 A C 2.189 179.655 177.584 -0.196 0.000 1.181 257 A CA 1.963 53.961 52.037 -0.065 0.000 0.627 257 A CB -0.647 18.359 19.000 0.010 0.000 0.818 257 A HN 0.300 nan 8.150 nan 0.000 0.445 258 Q N -1.086 118.454 119.800 -0.434 0.000 2.084 258 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 258 Q C 1.985 177.852 176.000 -0.222 0.000 0.978 258 Q CA 1.654 57.192 55.803 -0.443 0.000 0.844 258 Q CB -0.212 28.077 28.738 -0.748 0.000 0.898 258 Q HN 0.531 nan 8.270 nan 0.000 0.426 259 L N 0.472 121.593 121.223 -0.170 0.000 2.056 259 L HA -0.119 4.222 4.340 0.002 0.000 0.207 259 L C 2.047 178.895 176.870 -0.037 0.000 1.078 259 L CA 1.387 56.177 54.840 -0.083 0.000 0.749 259 L CB -0.410 41.614 42.059 -0.058 0.000 0.901 259 L HN 0.298 nan 8.230 nan 0.000 0.433 260 L N -1.551 119.662 121.223 -0.017 0.000 2.012 260 L HA -0.331 4.011 4.340 0.002 0.000 0.210 260 L C 2.594 179.483 176.870 0.031 0.000 1.073 260 L CA 1.744 56.607 54.840 0.038 0.000 0.748 260 L CB -0.656 41.459 42.059 0.093 0.000 0.891 260 L HN 0.399 nan 8.230 nan 0.000 0.431 261 c N -0.809 117.777 118.600 -0.024 0.000 2.432 261 c HA -0.162 4.409 4.570 0.002 0.000 0.277 261 c C 3.061 177.123 174.090 -0.047 0.000 1.249 261 c CA 1.384 57.677 56.329 -0.060 0.000 1.725 261 c CB -1.212 41.211 42.510 -0.144 0.000 2.028 261 c HN 0.685 nan 8.230 nan 0.000 0.477 262 T N -0.451 114.072 114.554 -0.052 0.000 2.746 262 T HA -0.245 4.106 4.350 0.002 0.000 0.267 262 T C 1.623 176.331 174.700 0.013 0.000 1.039 262 T CA 1.528 63.611 62.100 -0.029 0.000 1.142 262 T CB -0.553 68.292 68.868 -0.039 0.000 0.866 262 T HN 0.648 nan 8.240 nan 0.000 0.444 263 Q N 1.104 120.917 119.800 0.022 0.000 2.170 263 Q HA 0.114 4.456 4.340 0.002 0.000 0.203 263 Q C 2.526 178.569 176.000 0.073 0.000 0.976 263 Q CA 1.291 57.118 55.803 0.040 0.000 0.858 263 Q CB -0.376 28.384 28.738 0.037 0.000 0.907 263 Q HN 0.747 nan 8.270 nan 0.000 0.433 264 A N -0.070 122.817 122.820 0.113 0.000 2.235 264 A HA 0.244 4.565 4.320 0.002 0.000 0.208 264 A C 1.444 179.189 177.584 0.269 0.000 1.172 264 A CA 0.796 52.950 52.037 0.196 0.000 0.786 264 A CB -0.387 18.794 19.000 0.303 0.000 0.804 264 A HN 0.470 nan 8.150 nan 0.000 0.479 265 G N -2.537 106.366 108.800 0.171 0.000 2.143 265 G HA2 -0.024 3.937 3.960 0.002 0.000 0.249 265 G HA3 -0.024 3.937 3.960 0.002 0.000 0.249 265 G C 0.703 175.706 174.900 0.171 0.000 0.981 265 G CA 0.500 45.697 45.100 0.163 0.000 0.665 265 G HN 1.416 nan 8.290 nan 0.000 0.528 266 G N -1.023 107.801 108.800 0.040 0.000 3.212 266 G HA2 0.876 4.837 3.960 0.002 0.000 0.188 266 G HA3 0.876 4.837 3.960 0.002 0.000 0.188 266 G C -0.305 174.441 174.900 -0.255 0.000 1.254 266 G CA 0.411 45.319 45.100 -0.319 0.000 0.957 266 G HN 1.235 nan 8.290 nan 0.000 0.596 267 Q N -1.563 118.035 119.800 -0.337 0.000 2.648 267 Q HA 0.574 4.916 4.340 0.002 0.000 0.300 267 Q C -1.213 174.678 176.000 -0.183 0.000 0.954 267 Q CA -0.948 54.741 55.803 -0.191 0.000 0.757 267 Q CB 1.375 30.050 28.738 -0.105 0.000 1.482 267 Q HN 0.385 nan 8.270 nan 0.000 0.437 268 L N 1.574 122.735 121.223 -0.103 0.000 2.483 268 L HA 0.292 4.633 4.340 0.002 0.000 0.276 268 L C 0.446 177.324 176.870 0.015 0.000 1.213 268 L CA 0.008 54.817 54.840 -0.051 0.000 0.843 268 L CB 0.474 42.518 42.059 -0.025 0.000 1.107 268 L HN 0.878 nan 8.230 nan 0.000 0.487 269 A N 2.684 125.540 122.820 0.061 0.000 2.583 269 A HA 0.096 4.417 4.320 0.002 0.000 0.249 269 A C 0.326 177.995 177.584 0.141 0.000 1.035 269 A CA 0.370 52.516 52.037 0.183 0.000 0.777 269 A CB -0.228 18.756 19.000 -0.026 0.000 0.942 269 A HN 0.643 nan 8.150 nan 0.000 0.516 270 S N 5.348 121.207 115.700 0.265 0.000 2.112 270 S HA 0.372 4.844 4.470 0.002 0.000 0.151 270 S C -2.824 171.948 174.600 0.286 0.000 1.723 270 S CA -0.834 57.496 58.200 0.217 0.000 1.263 270 S CB 0.847 64.150 63.200 0.172 0.000 1.194 270 S HN 0.689 nan 8.310 nan 0.000 0.419 271 P HA 0.246 nan 4.420 nan 0.000 0.271 271 P C -0.124 177.379 177.300 0.338 0.000 1.226 271 P CA -0.188 63.118 63.100 0.343 0.000 0.765 271 P CB 0.694 32.583 31.700 0.315 0.000 0.835 272 R N 1.089 121.665 120.500 0.126 0.000 2.472 272 R HA 0.235 4.576 4.340 0.002 0.000 0.279 272 R C 0.367 176.584 176.300 -0.139 0.000 0.953 272 R CA 0.016 56.181 56.100 0.110 0.000 1.088 272 R CB 0.424 30.750 30.300 0.044 0.000 1.197 272 R HN 0.652 nan 8.270 nan 0.000 0.536 273 S N -2.486 112.866 115.700 -0.580 0.000 2.587 273 S HA 0.433 4.904 4.470 0.002 0.000 0.269 273 S C 0.511 174.492 174.600 -1.032 0.000 1.154 273 S CA -0.421 57.323 58.200 -0.761 0.000 0.824 273 S CB 1.379 64.418 63.200 -0.268 0.000 1.118 273 S HN -0.032 nan 8.310 nan 0.000 0.462 274 A N 1.407 123.822 122.820 -0.676 0.000 1.948 274 A HA 0.171 4.492 4.320 0.002 0.000 0.220 274 A C 2.304 179.811 177.584 -0.128 0.000 1.177 274 A CA 2.432 54.322 52.037 -0.245 0.000 0.636 274 A CB -1.619 17.374 19.000 -0.012 0.000 0.815 274 A HN 1.691 nan 8.150 nan 0.000 0.449 275 A N -0.427 122.327 122.820 -0.110 0.000 1.898 275 A HA -0.144 4.177 4.320 0.002 0.000 0.216 275 A C 1.939 179.529 177.584 0.010 0.000 1.181 275 A CA 1.534 53.551 52.037 -0.033 0.000 0.620 275 A CB -0.483 18.503 19.000 -0.025 0.000 0.819 275 A HN 0.636 nan 8.150 nan 0.000 0.442 276 E N -0.570 119.630 120.200 -0.001 0.000 2.106 276 E HA -0.205 4.146 4.350 0.002 0.000 0.192 276 E C 1.918 178.617 176.600 0.164 0.000 0.984 276 E CA 1.209 57.712 56.400 0.172 0.000 0.806 276 E CB -0.226 29.580 29.700 0.177 0.000 0.750 276 E HN 0.691 nan 8.360 nan 0.000 0.458 277 N N 0.571 119.287 118.700 0.026 0.000 2.166 277 N HA -0.138 4.603 4.740 0.002 0.000 0.186 277 N C 1.654 177.188 175.510 0.039 0.000 1.019 277 N CA 1.331 54.428 53.050 0.078 0.000 0.856 277 N CB -0.017 38.590 38.487 0.202 0.000 0.993 277 N HN 0.132 nan 8.380 nan 0.000 0.426 278 A N 0.096 122.938 122.820 0.036 0.000 1.930 278 A HA 0.089 4.411 4.320 0.002 0.000 0.217 278 A C 2.263 179.863 177.584 0.026 0.000 1.175 278 A CA 1.624 53.680 52.037 0.031 0.000 0.627 278 A CB -1.006 18.012 19.000 0.029 0.000 0.815 278 A HN 0.410 nan 8.150 nan 0.000 0.443 279 A N -0.310 122.545 122.820 0.059 0.000 1.873 279 A HA -0.011 4.310 4.320 0.002 0.000 0.215 279 A C 2.113 179.698 177.584 0.001 0.000 1.186 279 A CA 1.678 53.773 52.037 0.097 0.000 0.616 279 A CB -0.679 18.465 19.000 0.240 0.000 0.823 279 A HN 0.699 nan 8.150 nan 0.000 0.442 280 L N 0.070 121.160 121.223 -0.221 0.000 2.042 280 L HA -0.232 4.109 4.340 0.002 0.000 0.210 280 L C 2.509 179.236 176.870 -0.238 0.000 1.076 280 L CA 2.733 57.248 54.840 -0.541 0.000 0.749 280 L CB -0.848 40.658 42.059 -0.922 0.000 0.893 280 L HN 0.626 nan 8.230 nan 0.000 0.432 281 Q N -1.008 118.718 119.800 -0.123 0.000 2.152 281 Q HA -0.287 4.054 4.340 0.002 0.000 0.206 281 Q C 2.159 178.140 176.000 -0.031 0.000 0.985 281 Q CA 2.079 57.854 55.803 -0.046 0.000 0.863 281 Q CB -0.132 28.611 28.738 0.007 0.000 0.904 281 Q HN 0.704 nan 8.270 nan 0.000 0.422 282 Q N -0.038 119.748 119.800 -0.024 0.000 2.096 282 Q HA -0.171 4.170 4.340 0.002 0.000 0.204 282 Q C 2.238 178.228 176.000 -0.017 0.000 0.982 282 Q CA 1.468 57.267 55.803 -0.006 0.000 0.850 282 Q CB -0.083 28.664 28.738 0.015 0.000 0.901 282 Q HN 0.448 nan 8.270 nan 0.000 0.422 283 L N -0.236 120.964 121.223 -0.039 0.000 2.056 283 L HA -0.167 4.174 4.340 0.002 0.000 0.207 283 L C 2.368 179.206 176.870 -0.053 0.000 1.078 283 L CA 0.661 55.473 54.840 -0.046 0.000 0.749 283 L CB -0.455 41.568 42.059 -0.060 0.000 0.901 283 L HN 0.089 nan 8.230 nan 0.000 0.433 284 V N -0.610 119.267 119.914 -0.063 0.000 2.287 284 V HA -0.262 3.859 4.120 0.002 0.000 0.248 284 V C 2.444 178.526 176.094 -0.020 0.000 1.053 284 V CA 1.622 63.895 62.300 -0.046 0.000 1.027 284 V CB -0.334 31.463 31.823 -0.044 0.000 0.646 284 V HN 0.192 nan 8.190 nan 0.000 0.447 285 V N 0.271 120.178 119.914 -0.011 0.000 2.295 285 V HA -0.275 3.846 4.120 0.002 0.000 0.246 285 V C 2.721 178.811 176.094 -0.007 0.000 1.049 285 V CA 2.073 64.373 62.300 -0.001 0.000 1.024 285 V CB -1.183 30.643 31.823 0.005 0.000 0.648 285 V HN 0.567 nan 8.190 nan 0.000 0.447 286 A N -0.426 122.387 122.820 -0.012 0.000 1.883 286 A HA -0.209 4.112 4.320 0.002 0.000 0.217 286 A C 2.208 179.777 177.584 -0.024 0.000 1.186 286 A CA 1.722 53.749 52.037 -0.016 0.000 0.624 286 A CB -0.363 18.624 19.000 -0.022 0.000 0.822 286 A HN 0.429 nan 8.150 nan 0.000 0.444 287 K N -1.117 119.265 120.400 -0.030 0.000 2.418 287 K HA -0.022 4.299 4.320 0.002 0.000 0.195 287 K C 0.390 176.979 176.600 -0.019 0.000 1.035 287 K CA 0.545 56.814 56.287 -0.030 0.000 1.003 287 K CB -0.346 32.130 32.500 -0.042 0.000 0.793 287 K HN 0.523 nan 8.250 nan 0.000 0.494 288 N N 2.066 120.758 118.700 -0.014 0.000 2.727 288 N HA -0.168 4.573 4.740 0.002 0.000 0.249 288 N C -1.406 174.100 175.510 -0.006 0.000 1.048 288 N CA 0.668 53.714 53.050 -0.007 0.000 0.714 288 N CB -0.550 37.934 38.487 -0.006 0.000 0.959 288 N HN 0.145 nan 8.380 nan 0.000 0.544 289 E N -0.585 119.609 120.200 -0.010 0.000 2.274 289 E HA 0.493 4.844 4.350 0.002 0.000 0.269 289 E C -0.318 176.270 176.600 -0.021 0.000 0.891 289 E CA -0.430 55.961 56.400 -0.014 0.000 0.784 289 E CB 1.327 31.013 29.700 -0.023 0.000 1.225 289 E HN 0.379 nan 8.360 nan 0.000 0.412 290 A N 2.204 125.025 122.820 0.002 0.000 2.555 290 A HA 0.461 4.782 4.320 0.002 0.000 0.233 290 A C 0.089 177.597 177.584 -0.126 0.000 1.060 290 A CA 0.515 52.545 52.037 -0.011 0.000 0.759 290 A CB 0.272 19.321 19.000 0.082 0.000 0.995 290 A HN 0.572 nan 8.150 nan 0.000 0.506 291 A N 1.439 124.161 122.820 -0.164 0.000 2.355 291 A HA 0.719 5.040 4.320 0.002 0.000 0.324 291 A C -0.584 176.878 177.584 -0.203 0.000 1.117 291 A CA -0.595 51.334 52.037 -0.179 0.000 0.785 291 A CB 0.435 19.354 19.000 -0.136 0.000 1.254 291 A HN 0.642 nan 8.150 nan 0.000 0.453 292 F N 1.191 121.108 119.950 -0.055 0.000 2.471 292 F HA 0.338 4.866 4.527 0.002 0.000 0.353 292 F C 0.733 176.475 175.800 -0.096 0.000 1.113 292 F CA 0.160 58.142 58.000 -0.030 0.000 1.262 292 F CB 0.426 39.495 39.000 0.114 0.000 1.146 292 F HN 0.361 nan 8.300 nan 0.000 0.578 293 L N 1.733 123.011 121.223 0.091 0.000 2.416 293 L HA 0.290 4.632 4.340 0.002 0.000 0.263 293 L C 1.352 178.287 176.870 0.108 0.000 1.065 293 L CA -0.381 54.416 54.840 -0.071 0.000 0.798 293 L CB 1.084 42.887 42.059 -0.426 0.000 1.267 293 L HN 0.694 nan 8.230 nan 0.000 0.467 294 S N -0.746 115.006 115.700 0.087 0.000 2.496 294 S HA 0.076 4.547 4.470 0.002 0.000 0.224 294 S C 0.549 175.279 174.600 0.216 0.000 0.996 294 S CA 0.017 58.337 58.200 0.200 0.000 0.927 294 S CB -0.104 63.189 63.200 0.156 0.000 0.774 294 S HN 0.420 nan 8.310 nan 0.000 0.524 295 M N 2.756 122.403 119.600 0.080 0.000 2.249 295 M HA 0.496 4.977 4.480 0.002 0.000 0.351 295 M C 0.212 176.576 176.300 0.105 0.000 1.180 295 M CA 0.202 55.541 55.300 0.064 0.000 1.127 295 M CB 1.594 34.170 32.600 -0.041 0.000 1.546 295 M HN 0.354 nan 8.290 nan 0.000 0.461 296 T N -2.518 112.092 114.554 0.094 0.000 2.868 296 T HA 0.570 4.922 4.350 0.002 0.000 0.306 296 T C -0.895 173.606 174.700 -0.332 0.000 1.224 296 T CA -0.987 61.078 62.100 -0.058 0.000 1.012 296 T CB 1.490 70.187 68.868 -0.285 0.000 1.221 296 T HN 0.736 nan 8.240 nan 0.000 0.499 297 D N 0.502 120.425 120.400 -0.794 0.000 2.755 297 D HA 0.245 4.886 4.640 0.002 0.000 0.257 297 D C 0.952 177.005 176.300 -0.412 0.000 1.291 297 D CA -0.520 53.017 54.000 -0.772 0.000 0.836 297 D CB 0.102 40.144 40.800 -1.265 0.000 1.059 297 D HN 0.355 nan 8.370 nan 0.000 0.486 298 S N 0.412 115.941 115.700 -0.286 0.000 2.399 298 S HA -0.158 4.313 4.470 0.002 0.000 0.231 298 S C 1.651 176.170 174.600 -0.136 0.000 1.022 298 S CA 1.075 59.163 58.200 -0.185 0.000 0.983 298 S CB 0.154 63.266 63.200 -0.146 0.000 0.803 298 S HN 0.468 nan 8.310 nan 0.000 0.480 299 K N 0.627 120.950 120.400 -0.127 0.000 2.044 299 K HA 0.028 4.349 4.320 0.002 0.000 0.204 299 K C -0.294 176.251 176.600 -0.092 0.000 1.045 299 K CA 0.981 57.216 56.287 -0.086 0.000 0.951 299 K CB 0.231 32.695 32.500 -0.061 0.000 0.738 299 K HN 0.134 nan 8.250 nan 0.000 0.443 300 T N 1.706 116.189 114.554 -0.120 0.000 2.892 300 T HA 0.121 4.472 4.350 0.002 0.000 0.311 300 T C -1.405 173.199 174.700 -0.160 0.000 1.033 300 T CA -0.646 61.389 62.100 -0.109 0.000 0.991 300 T CB 1.469 70.290 68.868 -0.078 0.000 0.981 300 T HN 0.138 nan 8.240 nan 0.000 0.457 301 E N 2.035 122.149 120.200 -0.144 0.000 2.529 301 E HA 0.322 4.673 4.350 0.002 0.000 0.259 301 E C 1.391 177.902 176.600 -0.149 0.000 0.966 301 E CA 1.580 57.880 56.400 -0.167 0.000 0.937 301 E CB -0.280 29.354 29.700 -0.111 0.000 0.923 301 E HN 0.897 nan 8.360 nan 0.000 0.468 302 G N 4.156 112.843 108.800 -0.189 0.000 2.176 302 G HA2 -0.321 3.640 3.960 0.002 0.000 0.253 302 G HA3 -0.321 3.640 3.960 0.002 0.000 0.253 302 G C 0.173 175.046 174.900 -0.045 0.000 0.979 302 G CA 0.460 45.508 45.100 -0.086 0.000 0.641 302 G HN 0.597 nan 8.290 nan 0.000 0.530 303 K N 0.332 120.649 120.400 -0.137 0.000 2.507 303 K HA 0.612 4.933 4.320 0.002 0.000 0.253 303 K C -0.875 175.645 176.600 -0.133 0.000 0.969 303 K CA -0.924 55.335 56.287 -0.048 0.000 0.908 303 K CB 0.308 32.785 32.500 -0.038 0.000 1.127 303 K HN -0.039 nan 8.250 nan 0.000 0.437 304 F N 2.189 122.157 119.950 0.031 0.000 2.410 304 F HA 0.221 4.749 4.527 0.002 0.000 0.348 304 F C 0.971 176.741 175.800 -0.049 0.000 1.106 304 F CA 0.194 58.212 58.000 0.030 0.000 1.163 304 F CB 1.650 40.754 39.000 0.172 0.000 1.129 304 F HN 0.430 nan 8.300 nan 0.000 0.516 305 T N 0.221 114.795 114.554 0.034 0.000 2.906 305 T HA 0.551 4.902 4.350 0.002 0.000 0.295 305 T C -0.680 173.974 174.700 -0.077 0.000 1.061 305 T CA -0.864 61.208 62.100 -0.048 0.000 1.000 305 T CB 0.907 69.780 68.868 0.008 0.000 1.103 305 T HN 0.250 nan 8.240 nan 0.000 0.486 306 Y N 1.695 122.063 120.300 0.113 0.000 2.279 306 Y HA 0.264 4.815 4.550 0.002 0.000 0.350 306 Y C -1.187 174.756 175.900 0.072 0.000 1.288 306 Y CA -1.557 56.597 58.100 0.090 0.000 1.547 306 Y CB -0.290 38.217 38.460 0.078 0.000 1.381 306 Y HN 0.462 nan 8.280 nan 0.000 0.630 307 P HA -0.142 nan 4.420 nan 0.000 0.221 307 P C 1.196 178.566 177.300 0.116 0.000 1.145 307 P CA 2.049 65.237 63.100 0.148 0.000 0.795 307 P CB -0.176 31.591 31.700 0.112 0.000 0.775 308 T N -5.379 109.257 114.554 0.138 0.000 3.055 308 T HA 0.191 4.543 4.350 0.002 0.000 0.265 308 T C 1.688 176.447 174.700 0.098 0.000 1.111 308 T CA 0.914 63.073 62.100 0.099 0.000 1.118 308 T CB -0.874 68.044 68.868 0.084 0.000 0.909 308 T HN 0.238 nan 8.240 nan 0.000 0.501 309 G N 1.094 109.967 108.800 0.120 0.000 2.194 309 G HA2 -0.253 3.709 3.960 0.002 0.000 0.236 309 G HA3 -0.253 3.709 3.960 0.002 0.000 0.236 309 G C -0.126 174.842 174.900 0.113 0.000 0.987 309 G CA 0.147 45.300 45.100 0.089 0.000 0.635 309 G HN 0.879 nan 8.290 nan 0.000 0.520 310 E N 1.291 121.599 120.200 0.180 0.000 2.392 310 E HA 0.463 4.814 4.350 0.002 0.000 0.264 310 E C 0.495 177.240 176.600 0.242 0.000 1.024 310 E CA 0.145 56.680 56.400 0.225 0.000 0.903 310 E CB 0.324 30.189 29.700 0.275 0.000 0.963 310 E HN 0.198 nan 8.360 nan 0.000 0.432 311 S N 2.810 118.618 115.700 0.178 0.000 2.593 311 S HA 0.182 4.653 4.470 0.002 0.000 0.269 311 S C 0.177 174.868 174.600 0.151 0.000 1.334 311 S CA -0.663 57.607 58.200 0.117 0.000 1.015 311 S CB 0.435 63.699 63.200 0.106 0.000 0.912 311 S HN 0.407 nan 8.310 nan 0.000 0.541 312 L N 2.381 123.619 121.223 0.024 0.000 2.455 312 L HA 0.093 4.434 4.340 0.002 0.000 0.272 312 L C 1.311 178.330 176.870 0.248 0.000 1.174 312 L CA -0.288 54.576 54.840 0.039 0.000 0.869 312 L CB 0.304 42.377 42.059 0.025 0.000 1.130 312 L HN 0.632 nan 8.230 nan 0.000 0.474 313 V N 1.096 121.261 119.914 0.419 0.000 3.660 313 V HA 0.187 4.308 4.120 0.002 0.000 0.276 313 V C -0.172 176.105 176.094 0.305 0.000 1.317 313 V CA 0.070 62.553 62.300 0.304 0.000 1.097 313 V CB -0.485 31.495 31.823 0.262 0.000 0.863 313 V HN 0.708 nan 8.190 nan 0.000 0.438 314 Y N 0.673 121.071 120.300 0.163 0.000 2.521 314 Y HA 0.670 5.222 4.550 0.002 0.000 0.332 314 Y C -0.783 175.068 175.900 -0.081 0.000 1.121 314 Y CA -0.144 57.981 58.100 0.043 0.000 1.037 314 Y CB 1.746 40.253 38.460 0.078 0.000 1.330 314 Y HN 0.239 nan 8.280 nan 0.000 0.452 315 S N 3.114 118.102 115.700 -1.186 0.000 2.618 315 S HA 0.533 5.004 4.470 0.002 0.000 0.277 315 S C -1.508 171.824 174.600 -2.114 0.000 1.138 315 S CA -0.883 56.285 58.200 -1.720 0.000 0.844 315 S CB 1.965 64.561 63.200 -1.006 0.000 1.127 315 S HN 0.691 nan 8.310 nan 0.000 0.474 316 N N 0.068 117.201 118.700 -2.612 0.000 2.628 316 N HA 0.307 5.048 4.740 0.002 0.000 0.299 316 N C -1.749 173.102 175.510 -1.099 0.000 1.834 316 N CA -0.550 51.545 53.050 -1.592 0.000 0.871 316 N CB 0.095 37.834 38.487 -1.246 0.000 1.377 316 N HN 0.721 nan 8.380 nan 0.000 0.493 317 W N 1.794 122.706 121.300 -0.647 0.000 2.295 317 W HA 0.333 4.994 4.660 0.002 0.000 0.335 317 W C 1.197 177.621 176.519 -0.159 0.000 1.351 317 W CA -0.704 56.478 57.345 -0.273 0.000 1.273 317 W CB 0.426 29.763 29.460 -0.205 0.000 1.214 317 W HN 0.172 nan 8.180 nan 0.000 0.563 318 A N 5.530 128.488 122.820 0.230 0.000 2.492 318 A HA 0.208 4.529 4.320 0.002 0.000 0.236 318 A C -2.096 175.573 177.584 0.142 0.000 1.078 318 A CA -1.076 51.077 52.037 0.193 0.000 0.773 318 A CB -0.571 18.614 19.000 0.308 0.000 1.023 318 A HN 0.423 nan 8.150 nan 0.000 0.504 319 P HA 0.258 nan 4.420 nan 0.000 0.264 319 P C 0.962 178.287 177.300 0.043 0.000 1.193 319 P CA 1.866 64.997 63.100 0.051 0.000 0.763 319 P CB 0.540 32.262 31.700 0.037 0.000 0.810 320 G N 1.345 110.149 108.800 0.006 0.000 2.176 320 G HA2 -0.184 3.777 3.960 0.002 0.000 0.253 320 G HA3 -0.184 3.777 3.960 0.002 0.000 0.253 320 G C 0.075 174.942 174.900 -0.054 0.000 0.979 320 G CA -0.249 44.840 45.100 -0.018 0.000 0.641 320 G HN 0.517 nan 8.290 nan 0.000 0.530 321 E N 1.105 121.271 120.200 -0.057 0.000 2.222 321 E HA 0.531 4.883 4.350 0.002 0.000 0.272 321 E C -2.407 173.867 176.600 -0.544 0.000 0.982 321 E CA -1.910 54.389 56.400 -0.167 0.000 0.842 321 E CB 1.787 31.520 29.700 0.055 0.000 1.144 321 E HN 0.244 nan 8.360 nan 0.000 0.397 322 P HA 0.165 nan 4.420 nan 0.000 0.278 322 P C -0.049 177.074 177.300 -0.295 0.000 1.238 322 P CA -0.280 62.403 63.100 -0.696 0.000 0.794 322 P CB 0.659 31.734 31.700 -1.042 0.000 0.955 323 N N 0.237 118.856 118.700 -0.135 0.000 2.159 323 N HA 0.000 4.741 4.740 0.002 0.000 0.217 323 N C -0.010 175.484 175.510 -0.027 0.000 1.223 323 N CA -0.214 52.794 53.050 -0.070 0.000 0.896 323 N CB -0.742 37.720 38.487 -0.042 0.000 1.064 323 N HN 0.256 nan 8.380 nan 0.000 0.518 324 D N 0.867 121.267 120.400 -0.001 0.000 2.704 324 D HA -0.252 4.389 4.640 0.002 0.000 0.232 324 D C -0.973 175.334 176.300 0.012 0.000 1.183 324 D CA 0.778 54.787 54.000 0.016 0.000 0.647 324 D CB -1.298 39.500 40.800 -0.004 0.000 1.013 324 D HN 0.540 nan 8.370 nan 0.000 0.415 325 D N -0.553 119.861 120.400 0.022 0.000 2.493 325 D HA 0.369 5.010 4.640 0.002 0.000 0.240 325 D C 1.678 177.990 176.300 0.020 0.000 1.142 325 D CA 1.755 55.767 54.000 0.021 0.000 0.872 325 D CB 0.182 41.002 40.800 0.033 0.000 1.173 325 D HN 0.491 nan 8.370 nan 0.000 0.467 326 G N 2.578 111.385 108.800 0.013 0.000 2.166 326 G HA2 -0.206 3.755 3.960 0.002 0.000 0.260 326 G HA3 -0.206 3.755 3.960 0.002 0.000 0.260 326 G C 1.039 175.943 174.900 0.006 0.000 0.986 326 G CA 0.494 45.600 45.100 0.011 0.000 0.683 326 G HN 1.644 nan 8.290 nan 0.000 0.527 327 G N -1.220 107.581 108.800 0.001 0.000 2.198 327 G HA2 0.113 4.074 3.960 0.002 0.000 0.260 327 G HA3 0.113 4.074 3.960 0.002 0.000 0.260 327 G C 0.617 175.513 174.900 -0.007 0.000 1.025 327 G CA 1.518 46.614 45.100 -0.007 0.000 0.769 327 G HN 2.433 nan 8.290 nan 0.000 0.507 328 S N -1.591 114.111 115.700 0.003 0.000 2.686 328 S HA 0.463 4.935 4.470 0.002 0.000 0.223 328 S C -0.492 174.120 174.600 0.020 0.000 0.885 328 S CA -0.384 57.818 58.200 0.005 0.000 1.115 328 S CB 0.523 63.729 63.200 0.010 0.000 1.459 328 S HN 0.418 nan 8.310 nan 0.000 0.444 329 E N 1.060 121.276 120.200 0.028 0.000 2.267 329 E HA 0.328 4.679 4.350 0.002 0.000 0.248 329 E C -0.973 175.672 176.600 0.075 0.000 0.899 329 E CA -0.475 55.964 56.400 0.065 0.000 0.764 329 E CB 1.150 30.905 29.700 0.091 0.000 1.227 329 E HN 0.181 nan 8.360 nan 0.000 0.421 330 D N 0.852 121.264 120.400 0.019 0.000 2.469 330 D HA 0.103 4.744 4.640 0.002 0.000 0.213 330 D C 0.141 176.426 176.300 -0.024 0.000 1.135 330 D CA 0.107 54.072 54.000 -0.057 0.000 0.834 330 D CB 0.445 41.145 40.800 -0.166 0.000 1.009 330 D HN 0.254 nan 8.370 nan 0.000 0.507 331 c N 0.094 118.691 118.600 -0.006 0.000 2.423 331 c HA 0.734 5.305 4.570 0.002 0.000 0.378 331 c C 0.131 174.326 174.090 0.175 0.000 1.244 331 c CA -0.646 55.633 56.329 -0.084 0.000 1.978 331 c CB 2.075 44.372 42.510 -0.356 0.000 2.252 331 c HN -0.087 nan 8.230 nan 0.000 0.526 332 V N 1.579 121.573 119.914 0.135 0.000 2.577 332 V HA 0.431 4.552 4.120 0.002 0.000 0.303 332 V C -0.364 175.730 176.094 0.000 0.000 1.042 332 V CA -0.420 61.893 62.300 0.022 0.000 0.872 332 V CB 1.530 33.209 31.823 -0.241 0.000 0.998 332 V HN 0.989 nan 8.190 nan 0.000 0.423 333 E N 4.934 125.048 120.200 -0.142 0.000 2.212 333 E HA 0.751 5.102 4.350 0.002 0.000 0.270 333 E C -1.031 175.282 176.600 -0.478 0.000 0.956 333 E CA -0.810 55.411 56.400 -0.298 0.000 0.825 333 E CB 3.126 32.637 29.700 -0.316 0.000 1.167 333 E HN 0.623 nan 8.360 nan 0.000 0.400 334 I N 2.609 122.935 120.570 -0.407 0.000 2.404 334 I HA 0.361 4.532 4.170 0.002 0.000 0.293 334 I C -1.247 174.774 176.117 -0.160 0.000 0.992 334 I CA -0.958 60.153 61.300 -0.314 0.000 1.149 334 I CB 0.591 38.446 38.000 -0.241 0.000 1.315 334 I HN 0.501 nan 8.210 nan 0.000 0.446 335 F N 3.629 123.596 119.950 0.028 0.000 2.362 335 F HA 0.259 4.787 4.527 0.002 0.000 0.311 335 F C 2.075 177.875 175.800 0.001 0.000 1.161 335 F CA -0.531 57.473 58.000 0.007 0.000 1.085 335 F CB 0.639 39.656 39.000 0.029 0.000 1.311 335 F HN 0.596 nan 8.300 nan 0.000 0.524 336 T N -2.162 112.518 114.554 0.211 0.000 2.897 336 T HA -0.229 4.122 4.350 0.002 0.000 0.271 336 T C 1.084 175.841 174.700 0.095 0.000 1.084 336 T CA 1.524 63.683 62.100 0.098 0.000 1.123 336 T CB -0.681 68.215 68.868 0.047 0.000 0.865 336 T HN 0.571 nan 8.240 nan 0.000 0.496 337 N N 1.291 120.074 118.700 0.139 0.000 2.398 337 N HA 0.235 4.976 4.740 0.002 0.000 0.188 337 N C 1.576 177.160 175.510 0.124 0.000 1.122 337 N CA 0.632 53.748 53.050 0.110 0.000 0.866 337 N CB -0.440 38.104 38.487 0.095 0.000 0.970 337 N HN 0.631 nan 8.380 nan 0.000 0.462 338 G N -0.377 108.513 108.800 0.150 0.000 2.234 338 G HA2 -0.298 3.664 3.960 0.002 0.000 0.260 338 G HA3 -0.298 3.664 3.960 0.002 0.000 0.260 338 G C 0.009 175.020 174.900 0.186 0.000 0.987 338 G CA 0.319 45.504 45.100 0.143 0.000 0.625 338 G HN 0.383 nan 8.290 nan 0.000 0.532 339 K N -0.256 120.261 120.400 0.195 0.000 2.219 339 K HA 0.380 4.702 4.320 0.002 0.000 0.258 339 K C -0.075 176.630 176.600 0.175 0.000 1.008 339 K CA -0.220 56.158 56.287 0.151 0.000 0.928 339 K CB 0.519 33.148 32.500 0.215 0.000 0.983 339 K HN 0.230 nan 8.250 nan 0.000 0.484 340 W N 0.691 121.853 121.300 -0.228 0.000 2.570 340 W HA 0.316 4.977 4.660 0.002 0.000 0.337 340 W C 0.322 176.733 176.519 -0.180 0.000 1.067 340 W CA -0.867 56.248 57.345 -0.385 0.000 1.229 340 W CB 0.277 29.364 29.460 -0.621 0.000 1.355 340 W HN 0.503 nan 8.180 nan 0.000 0.555 341 N N 1.858 120.500 118.700 -0.096 0.000 2.249 341 N HA 0.190 4.931 4.740 0.002 0.000 0.296 341 N C -1.244 174.355 175.510 0.148 0.000 1.051 341 N CA -0.510 52.580 53.050 0.067 0.000 0.815 341 N CB 1.260 39.704 38.487 -0.072 0.000 1.487 341 N HN 0.347 nan 8.380 nan 0.000 0.475 342 D N 1.513 122.038 120.400 0.209 0.000 2.382 342 D HA 0.320 4.962 4.640 0.002 0.000 0.245 342 D C -0.304 176.083 176.300 0.144 0.000 1.120 342 D CA 0.065 54.172 54.000 0.178 0.000 0.890 342 D CB 1.105 42.013 40.800 0.181 0.000 1.201 342 D HN 0.421 nan 8.370 nan 0.000 0.433 343 R N 0.500 121.098 120.500 0.165 0.000 2.707 343 R HA 0.648 4.989 4.340 0.002 0.000 0.272 343 R C -1.268 175.135 176.300 0.171 0.000 1.011 343 R CA -0.730 55.464 56.100 0.156 0.000 0.893 343 R CB 1.828 32.215 30.300 0.144 0.000 1.233 343 R HN 0.579 nan 8.270 nan 0.000 0.464 344 A N 1.650 124.557 122.820 0.145 0.000 2.520 344 A HA 0.102 4.423 4.320 0.002 0.000 0.245 344 A C 0.940 178.636 177.584 0.187 0.000 1.072 344 A CA -0.073 52.038 52.037 0.123 0.000 0.761 344 A CB -0.233 18.827 19.000 0.100 0.000 1.004 344 A HN 0.977 nan 8.150 nan 0.000 0.499 345 c N 2.203 120.852 118.600 0.081 0.000 2.419 345 c HA -0.018 4.553 4.570 0.002 0.000 0.283 345 c C 2.495 176.678 174.090 0.155 0.000 1.373 345 c CA 1.078 57.414 56.329 0.011 0.000 1.781 345 c CB -1.320 41.102 42.510 -0.147 0.000 1.886 345 c HN 0.992 nan 8.230 nan 0.000 0.520 346 G N 0.031 108.924 108.800 0.155 0.000 2.813 346 G HA2 0.015 3.976 3.960 0.002 0.000 0.209 346 G HA3 0.015 3.976 3.960 0.002 0.000 0.209 346 G C 0.530 175.552 174.900 0.203 0.000 1.150 346 G CA 0.115 45.309 45.100 0.157 0.000 0.785 346 G HN 0.459 nan 8.290 nan 0.000 0.535 347 E N 0.809 121.166 120.200 0.262 0.000 2.404 347 E HA 0.188 4.540 4.350 0.002 0.000 0.261 347 E C -0.121 176.648 176.600 0.283 0.000 1.074 347 E CA 0.222 56.752 56.400 0.217 0.000 0.917 347 E CB 0.873 30.668 29.700 0.158 0.000 0.965 347 E HN 0.207 nan 8.360 nan 0.000 0.433 348 K N 2.655 123.143 120.400 0.146 0.000 2.211 348 K HA 0.370 4.691 4.320 0.002 0.000 0.275 348 K C 0.178 176.760 176.600 -0.031 0.000 1.024 348 K CA -0.621 55.749 56.287 0.139 0.000 0.887 348 K CB 1.221 33.788 32.500 0.110 0.000 1.084 348 K HN 0.112 nan 8.250 nan 0.000 0.463 349 R N 1.570 121.998 120.500 -0.119 0.000 2.867 349 R HA 0.347 4.688 4.340 0.002 0.000 0.268 349 R C -0.689 175.553 176.300 -0.097 0.000 1.014 349 R CA -1.405 54.503 56.100 -0.320 0.000 0.946 349 R CB 0.898 30.598 30.300 -1.001 0.000 1.208 349 R HN 0.427 nan 8.270 nan 0.000 0.477 350 L N 1.422 122.583 121.223 -0.103 0.000 2.578 350 L HA 0.010 4.352 4.340 0.002 0.000 0.279 350 L C -0.535 176.314 176.870 -0.036 0.000 1.227 350 L CA 0.461 55.266 54.840 -0.059 0.000 0.900 350 L CB 0.470 42.482 42.059 -0.079 0.000 1.144 350 L HN 0.255 nan 8.230 nan 0.000 0.496 351 V N 6.533 126.408 119.914 -0.065 0.000 2.408 351 V HA 0.348 4.470 4.120 0.002 0.000 0.267 351 V C -0.091 175.939 176.094 -0.108 0.000 1.047 351 V CA -0.404 61.857 62.300 -0.064 0.000 0.937 351 V CB 1.065 32.816 31.823 -0.120 0.000 0.999 351 V HN 0.539 nan 8.190 nan 0.000 0.472 352 V N 4.694 124.579 119.914 -0.048 0.000 2.525 352 V HA 0.432 4.553 4.120 0.002 0.000 0.299 352 V C -0.156 175.939 176.094 0.002 0.000 1.034 352 V CA -0.489 61.794 62.300 -0.029 0.000 0.863 352 V CB 1.774 33.561 31.823 -0.059 0.000 0.999 352 V HN 0.957 nan 8.190 nan 0.000 0.423 353 c N 3.559 122.165 118.600 0.011 0.000 2.401 353 c HA 0.808 5.379 4.570 0.002 0.000 0.356 353 c C 0.139 174.147 174.090 -0.137 0.000 1.192 353 c CA -0.718 55.531 56.329 -0.134 0.000 2.028 353 c CB 1.337 43.672 42.510 -0.292 0.000 2.344 353 c HN 1.022 nan 8.230 nan 0.000 0.525 354 E N 0.418 120.391 120.200 -0.379 0.000 2.238 354 E HA 0.786 5.137 4.350 0.002 0.000 0.267 354 E C -1.666 174.517 176.600 -0.695 0.000 0.887 354 E CA -0.338 55.842 56.400 -0.366 0.000 0.769 354 E CB 1.366 30.923 29.700 -0.239 0.000 1.187 354 E HN 0.538 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.884 119.950 -0.110 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.956 58.000 -0.074 0.000 1.383 355 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574