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 3mn2_1_B DATA FIRST_RESID 218 DATA SEQUENCE SNAVRQVEEY IEANWXRPIT IEKLTALTGI SSRGIFKAFQ RSRGYSPXAF DATA SEQUENCE AKRVRLQHAH NLLSDGATPT TVTAAALSCG FSNLGHFARD YRDXFGEKPS DATA SEQUENCE ETLQRARP 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 218 S HA 0.000 nan 4.470 nan 0.000 0.327 218 S C 0.000 174.524 174.600 -0.127 0.000 1.055 218 S CA 0.000 58.100 58.200 -0.167 0.000 1.107 218 S CB 0.000 63.095 63.200 -0.176 0.000 0.593 219 N N 2.674 121.315 118.700 -0.098 0.000 2.182 219 N HA 0.205 4.946 4.740 0.003 0.000 0.186 219 N C 2.067 177.541 175.510 -0.059 0.000 1.036 219 N CA 1.438 54.449 53.050 -0.064 0.000 0.850 219 N CB -0.310 38.150 38.487 -0.045 0.000 1.010 219 N HN 0.503 nan 8.380 nan 0.000 0.432 220 A N 0.440 123.221 122.820 -0.065 0.000 1.908 220 A HA -0.099 4.223 4.320 0.003 0.000 0.218 220 A C 2.341 179.891 177.584 -0.057 0.000 1.181 220 A CA 1.470 53.484 52.037 -0.039 0.000 0.627 220 A CB -0.908 18.075 19.000 -0.029 0.000 0.818 220 A HN 0.117 nan 8.150 nan 0.000 0.445 221 V N -0.253 119.525 119.914 -0.227 0.000 2.261 221 V HA -0.246 3.875 4.120 0.003 0.000 0.246 221 V C 2.625 178.565 176.094 -0.256 0.000 1.047 221 V CA 2.207 64.193 62.300 -0.523 0.000 1.015 221 V CB -0.786 30.583 31.823 -0.755 0.000 0.642 221 V HN 0.576 nan 8.190 nan 0.000 0.446 222 R N -0.475 119.927 120.500 -0.164 0.000 2.094 222 R HA -0.241 4.101 4.340 0.003 0.000 0.239 222 R C 2.495 178.805 176.300 0.017 0.000 1.137 222 R CA 2.224 58.284 56.100 -0.067 0.000 0.943 222 R CB -0.294 29.980 30.300 -0.045 0.000 0.850 222 R HN 0.591 nan 8.270 nan 0.000 0.433 223 Q N -0.517 119.301 119.800 0.030 0.000 2.030 223 Q HA -0.166 4.176 4.340 0.003 0.000 0.204 223 Q C 2.163 178.256 176.000 0.155 0.000 0.986 223 Q CA 1.974 57.826 55.803 0.082 0.000 0.843 223 Q CB -0.014 28.755 28.738 0.051 0.000 0.904 223 Q HN 0.206 nan 8.270 nan 0.000 0.420 224 V N 1.106 121.125 119.914 0.174 0.000 2.295 224 V HA -0.267 3.854 4.120 0.003 0.000 0.246 224 V C 1.946 178.233 176.094 0.320 0.000 1.049 224 V CA 2.008 64.469 62.300 0.268 0.000 1.024 224 V CB -0.538 31.520 31.823 0.392 0.000 0.648 224 V HN 0.379 nan 8.190 nan 0.000 0.447 225 E N 0.320 120.652 120.200 0.219 0.000 2.077 225 E HA -0.279 4.073 4.350 0.003 0.000 0.193 225 E C 2.219 179.013 176.600 0.323 0.000 0.989 225 E CA 1.590 58.055 56.400 0.109 0.000 0.800 225 E CB -0.167 29.349 29.700 -0.306 0.000 0.746 225 E HN 0.891 nan 8.360 nan 0.000 0.452 226 E N 0.354 120.695 120.200 0.235 0.000 2.106 226 E HA -0.245 4.107 4.350 0.003 0.000 0.192 226 E C 2.012 178.765 176.600 0.254 0.000 0.984 226 E CA 0.930 57.468 56.400 0.230 0.000 0.806 226 E CB -0.507 29.290 29.700 0.161 0.000 0.750 226 E HN 0.338 nan 8.360 nan 0.000 0.458 227 Y N 1.524 121.927 120.300 0.172 0.000 2.145 227 Y HA -0.147 4.404 4.550 0.003 0.000 0.286 227 Y C 2.058 178.080 175.900 0.203 0.000 1.145 227 Y CA 1.880 60.074 58.100 0.156 0.000 1.148 227 Y CB -0.051 38.483 38.460 0.124 0.000 0.981 227 Y HN -0.014 nan 8.280 nan 0.000 0.507 228 I N 0.034 120.860 120.570 0.427 0.000 2.286 228 I HA -0.265 3.906 4.170 0.003 0.000 0.248 228 I C 2.177 178.498 176.117 0.339 0.000 1.115 228 I CA 1.331 62.869 61.300 0.397 0.000 1.392 228 I CB -0.384 37.943 38.000 0.544 0.000 1.065 228 I HN 0.262 nan 8.210 nan 0.000 0.418 229 E N 0.846 121.266 120.200 0.365 0.000 2.204 229 E HA -0.174 4.178 4.350 0.003 0.000 0.195 229 E C 2.206 179.010 176.600 0.340 0.000 0.990 229 E CA 1.382 57.975 56.400 0.321 0.000 0.821 229 E CB -0.085 29.788 29.700 0.289 0.000 0.750 229 E HN 0.525 nan 8.360 nan 0.000 0.477 230 A N 0.859 123.782 122.820 0.173 0.000 2.081 230 A HA 0.006 4.328 4.320 0.003 0.000 0.214 230 A C 1.369 178.903 177.584 -0.084 0.000 1.158 230 A CA 0.449 52.517 52.037 0.051 0.000 0.724 230 A CB 0.200 19.165 19.000 -0.058 0.000 0.826 230 A HN 0.058 nan 8.150 nan 0.000 0.463 231 N N 0.182 118.795 118.700 -0.146 0.000 2.365 231 N HA 0.086 4.828 4.740 0.003 0.000 0.257 231 N C 0.007 175.402 175.510 -0.191 0.000 1.287 231 N CA -0.369 52.505 53.050 -0.292 0.000 0.882 231 N CB 0.216 38.395 38.487 -0.514 0.000 1.250 231 N HN 0.760 nan 8.380 nan 0.000 0.507 235 P HA 0.074 nan 4.420 nan 0.000 0.264 235 P C -0.667 176.666 177.300 0.057 0.000 1.183 235 P CA 0.169 63.275 63.100 0.011 0.000 0.763 235 P CB 0.418 32.122 31.700 0.007 0.000 0.807 236 I N 2.751 123.369 120.570 0.080 0.000 2.354 236 I HA 0.190 4.362 4.170 0.003 0.000 0.286 236 I C 0.760 176.928 176.117 0.085 0.000 1.007 236 I CA -0.392 60.987 61.300 0.131 0.000 1.167 236 I CB 1.031 39.139 38.000 0.181 0.000 1.320 236 I HN 0.326 nan 8.210 nan 0.000 0.458 237 T N 2.123 116.713 114.554 0.060 0.000 2.929 237 T HA 0.381 4.733 4.350 0.003 0.000 0.284 237 T C 1.016 175.725 174.700 0.016 0.000 1.014 237 T CA -0.610 61.512 62.100 0.037 0.000 1.051 237 T CB 2.278 71.160 68.868 0.023 0.000 1.028 237 T HN 0.345 nan 8.240 nan 0.000 0.485 238 I N 1.208 121.793 120.570 0.026 0.000 2.394 238 I HA -0.009 4.163 4.170 0.003 0.000 0.251 238 I C 2.126 178.212 176.117 -0.052 0.000 1.136 238 I CA 1.449 62.744 61.300 -0.008 0.000 1.425 238 I CB -0.684 37.332 38.000 0.027 0.000 1.079 238 I HN 0.846 nan 8.210 nan 0.000 0.425 239 E N 0.429 120.609 120.200 -0.033 0.000 2.085 239 E HA -0.226 4.125 4.350 0.003 0.000 0.194 239 E C 2.146 178.707 176.600 -0.065 0.000 0.994 239 E CA 1.286 57.660 56.400 -0.044 0.000 0.801 239 E CB -0.193 29.493 29.700 -0.024 0.000 0.743 239 E HN 0.358 nan 8.360 nan 0.000 0.453 240 K N 0.234 120.591 120.400 -0.071 0.000 2.057 240 K HA -0.081 4.240 4.320 0.003 0.000 0.207 240 K C 2.180 178.659 176.600 -0.201 0.000 1.049 240 K CA 0.917 57.128 56.287 -0.126 0.000 0.931 240 K CB -0.306 32.123 32.500 -0.119 0.000 0.714 240 K HN 0.234 nan 8.250 nan 0.000 0.440 241 L N 1.103 122.221 121.223 -0.175 0.000 2.141 241 L HA -0.148 4.194 4.340 0.003 0.000 0.209 241 L C 2.671 179.464 176.870 -0.129 0.000 1.094 241 L CA 1.596 56.333 54.840 -0.171 0.000 0.763 241 L CB -1.122 40.876 42.059 -0.103 0.000 0.908 241 L HN 0.324 nan 8.230 nan 0.000 0.437 242 T N -2.416 112.068 114.554 -0.116 0.000 2.812 242 T HA -0.078 4.274 4.350 0.003 0.000 0.264 242 T C 2.034 176.684 174.700 -0.083 0.000 1.042 242 T CA 0.853 62.894 62.100 -0.099 0.000 1.140 242 T CB -0.359 68.452 68.868 -0.094 0.000 0.870 242 T HN 0.278 nan 8.240 nan 0.000 0.445 243 A N 1.542 124.311 122.820 -0.086 0.000 1.940 243 A HA 0.097 4.419 4.320 0.003 0.000 0.219 243 A C 2.333 179.870 177.584 -0.078 0.000 1.176 243 A CA 1.622 53.616 52.037 -0.072 0.000 0.631 243 A CB -0.924 18.036 19.000 -0.068 0.000 0.814 243 A HN 0.490 nan 8.150 nan 0.000 0.446 244 L N 0.193 121.346 121.223 -0.117 0.000 2.056 244 L HA -0.094 4.247 4.340 0.003 0.000 0.207 244 L C 2.466 179.299 176.870 -0.061 0.000 1.078 244 L CA 2.860 57.633 54.840 -0.111 0.000 0.749 244 L CB -0.519 41.416 42.059 -0.206 0.000 0.901 244 L HN 0.523 nan 8.230 nan 0.000 0.433 245 T N -4.868 109.651 114.554 -0.059 0.000 3.014 245 T HA 0.338 4.690 4.350 0.003 0.000 0.250 245 T C 1.448 176.127 174.700 -0.036 0.000 1.060 245 T CA 0.281 62.359 62.100 -0.036 0.000 1.040 245 T CB 0.043 68.894 68.868 -0.030 0.000 0.971 245 T HN 0.567 nan 8.240 nan 0.000 0.497 246 G N 1.474 110.249 108.800 -0.043 0.000 2.153 246 G HA2 -0.207 3.755 3.960 0.003 0.000 0.252 246 G HA3 -0.207 3.755 3.960 0.003 0.000 0.252 246 G C -0.074 174.802 174.900 -0.041 0.000 0.994 246 G CA 0.346 45.424 45.100 -0.038 0.000 0.698 246 G HN 0.664 nan 8.290 nan 0.000 0.521 247 I N 1.160 121.699 120.570 -0.052 0.000 2.509 247 I HA 0.457 4.629 4.170 0.003 0.000 0.293 247 I C 1.058 177.124 176.117 -0.085 0.000 1.020 247 I CA -0.559 60.706 61.300 -0.058 0.000 1.088 247 I CB 2.021 39.990 38.000 -0.051 0.000 1.267 247 I HN 0.295 nan 8.210 nan 0.000 0.430 248 S N 2.927 118.576 115.700 -0.085 0.000 2.580 248 S HA 0.014 4.485 4.470 0.003 0.000 0.266 248 S C 1.354 175.837 174.600 -0.194 0.000 1.354 248 S CA 0.044 58.179 58.200 -0.109 0.000 1.008 248 S CB 1.062 64.215 63.200 -0.079 0.000 0.898 248 S HN 0.801 nan 8.310 nan 0.000 0.555 249 S N 1.376 116.926 115.700 -0.251 0.000 2.359 249 S HA -0.249 4.223 4.470 0.003 0.000 0.224 249 S C 1.931 176.117 174.600 -0.690 0.000 1.035 249 S CA 1.114 58.993 58.200 -0.535 0.000 1.018 249 S CB -0.766 62.191 63.200 -0.405 0.000 0.876 249 S HN 0.831 nan 8.310 nan 0.000 0.448 250 R N 1.559 121.895 120.500 -0.273 0.000 2.091 250 R HA -0.044 4.298 4.340 0.003 0.000 0.238 250 R C 2.536 178.801 176.300 -0.058 0.000 1.136 250 R CA 1.523 57.584 56.100 -0.066 0.000 0.959 250 R CB -1.158 29.156 30.300 0.023 0.000 0.856 250 R HN 0.553 nan 8.270 nan 0.000 0.437 251 G N 1.094 109.841 108.800 -0.089 0.000 2.446 251 G HA2 -0.252 3.709 3.960 0.003 0.000 0.217 251 G HA3 -0.252 3.709 3.960 0.003 0.000 0.217 251 G C 1.459 176.340 174.900 -0.031 0.000 1.168 251 G CA 1.099 46.170 45.100 -0.048 0.000 0.771 251 G HN 0.299 nan 8.290 nan 0.000 0.551 252 I N -0.083 120.422 120.570 -0.108 0.000 2.179 252 I HA -0.111 4.061 4.170 0.003 0.000 0.242 252 I C 2.491 178.719 176.117 0.185 0.000 1.088 252 I CA 0.818 62.114 61.300 -0.007 0.000 1.357 252 I CB -0.359 37.552 38.000 -0.149 0.000 1.051 252 I HN 0.022 nan 8.210 nan 0.000 0.409 253 F N 1.492 121.506 119.950 0.107 0.000 2.126 253 F HA -0.199 4.329 4.527 0.003 0.000 0.299 253 F C 2.497 178.366 175.800 0.115 0.000 1.096 253 F CA 1.164 59.221 58.000 0.095 0.000 1.255 253 F CB -1.068 37.958 39.000 0.043 0.000 0.997 253 F HN -0.031 nan 8.300 nan 0.000 0.479 254 K N 0.221 120.771 120.400 0.250 0.000 2.097 254 K HA -0.021 4.301 4.320 0.003 0.000 0.205 254 K C 2.304 178.963 176.600 0.099 0.000 1.050 254 K CA 1.170 57.543 56.287 0.142 0.000 0.938 254 K CB -0.928 31.623 32.500 0.085 0.000 0.718 254 K HN 0.248 nan 8.250 nan 0.000 0.442 255 A N 0.362 123.236 122.820 0.091 0.000 1.930 255 A HA -0.095 4.226 4.320 0.003 0.000 0.217 255 A C 2.085 179.625 177.584 -0.073 0.000 1.175 255 A CA 1.050 53.082 52.037 -0.008 0.000 0.627 255 A CB -0.605 18.371 19.000 -0.039 0.000 0.815 255 A HN 0.172 nan 8.150 nan 0.000 0.443 256 F N -0.079 119.854 119.950 -0.029 0.000 2.146 256 F HA -0.158 4.371 4.527 0.003 0.000 0.298 256 F C 2.763 178.490 175.800 -0.120 0.000 1.096 256 F CA 1.876 59.824 58.000 -0.087 0.000 1.275 256 F CB -0.348 38.651 39.000 -0.003 0.000 1.008 256 F HN 0.251 nan 8.300 nan 0.000 0.480 257 Q N -0.231 119.652 119.800 0.139 0.000 2.077 257 Q HA -0.280 4.062 4.340 0.003 0.000 0.206 257 Q C 2.370 178.362 176.000 -0.014 0.000 0.989 257 Q CA 2.005 57.842 55.803 0.057 0.000 0.853 257 Q CB -0.275 28.506 28.738 0.072 0.000 0.907 257 Q HN 0.367 nan 8.270 nan 0.000 0.418 258 R N -0.327 120.157 120.500 -0.026 0.000 2.062 258 R HA -0.084 4.258 4.340 0.003 0.000 0.229 258 R C 2.304 178.545 176.300 -0.098 0.000 1.128 258 R CA 1.721 57.790 56.100 -0.052 0.000 0.960 258 R CB -0.305 29.969 30.300 -0.044 0.000 0.855 258 R HN 0.098 nan 8.270 nan 0.000 0.432 259 S N -0.838 114.767 115.700 -0.158 0.000 2.478 259 S HA 0.123 4.595 4.470 0.003 0.000 0.222 259 S C 1.573 176.018 174.600 -0.258 0.000 1.008 259 S CA 0.079 58.154 58.200 -0.207 0.000 0.928 259 S CB 0.180 63.217 63.200 -0.271 0.000 0.781 259 S HN 0.312 nan 8.310 nan 0.000 0.518 260 R N -0.739 119.565 120.500 -0.327 0.000 2.428 260 R HA 0.338 4.679 4.340 0.003 0.000 0.193 260 R C 1.577 177.645 176.300 -0.387 0.000 0.852 260 R CA 0.958 56.756 56.100 -0.504 0.000 1.055 260 R CB -0.644 29.042 30.300 -1.023 0.000 1.343 260 R HN 0.437 nan 8.270 nan 0.000 0.655 261 G N 1.167 109.820 108.800 -0.244 0.000 2.141 261 G HA2 -0.278 3.684 3.960 0.003 0.000 0.231 261 G HA3 -0.278 3.684 3.960 0.003 0.000 0.231 261 G C -0.178 174.754 174.900 0.053 0.000 0.984 261 G CA 0.731 45.792 45.100 -0.064 0.000 0.660 261 G HN 0.409 nan 8.290 nan 0.000 0.525 262 Y N -0.764 119.623 120.300 0.144 0.000 2.588 262 Y HA 0.795 5.346 4.550 0.002 0.000 0.343 262 Y C 0.219 176.233 175.900 0.190 0.000 1.065 262 Y CA -0.929 57.256 58.100 0.143 0.000 1.038 262 Y CB 0.671 39.221 38.460 0.150 0.000 1.297 262 Y HN 0.604 nan 8.280 nan 0.000 0.467 263 S N 0.517 116.413 115.700 0.326 0.000 2.669 263 S HA 0.666 5.138 4.470 0.003 0.000 0.270 263 S C -2.650 171.934 174.600 -0.027 0.000 1.225 263 S CA -1.219 57.046 58.200 0.108 0.000 0.991 263 S CB 1.179 64.361 63.200 -0.031 0.000 0.987 263 S HN 0.555 nan 8.310 nan 0.000 0.552 267 F N 2.258 122.170 119.950 -0.064 0.000 2.075 267 F HA 0.088 4.617 4.527 0.002 0.000 0.297 267 F C 2.529 178.323 175.800 -0.009 0.000 1.113 267 F CA 2.381 60.327 58.000 -0.090 0.000 1.218 267 F CB -0.349 38.727 39.000 0.126 0.000 0.984 267 F HN 0.304 nan 8.300 nan 0.000 0.472 268 A N 0.046 122.912 122.820 0.077 0.000 1.940 268 A HA -0.277 4.044 4.320 0.003 0.000 0.219 268 A C 2.319 179.878 177.584 -0.042 0.000 1.176 268 A CA 2.032 54.083 52.037 0.024 0.000 0.631 268 A CB -0.904 18.159 19.000 0.104 0.000 0.814 268 A HN 0.498 nan 8.150 nan 0.000 0.446 269 K N -0.413 119.973 120.400 -0.022 0.000 2.057 269 K HA -0.149 4.173 4.320 0.003 0.000 0.206 269 K C 2.279 178.900 176.600 0.036 0.000 1.050 269 K CA 1.228 57.544 56.287 0.048 0.000 0.935 269 K CB -0.208 32.347 32.500 0.090 0.000 0.715 269 K HN 0.467 nan 8.250 nan 0.000 0.439 270 R N 0.259 120.676 120.500 -0.140 0.000 2.096 270 R HA -0.136 4.205 4.340 0.003 0.000 0.240 270 R C 2.327 178.486 176.300 -0.236 0.000 1.139 270 R CA 1.734 57.688 56.100 -0.242 0.000 0.952 270 R CB -0.562 29.496 30.300 -0.403 0.000 0.854 270 R HN 0.086 nan 8.270 nan 0.000 0.436 271 V N 1.023 120.738 119.914 -0.331 0.000 2.307 271 V HA -0.226 3.896 4.120 0.003 0.000 0.245 271 V C 2.355 178.372 176.094 -0.128 0.000 1.045 271 V CA 1.711 63.829 62.300 -0.302 0.000 1.024 271 V CB -0.492 31.148 31.823 -0.306 0.000 0.651 271 V HN 0.305 nan 8.190 nan 0.000 0.449 272 R N -0.315 120.210 120.500 0.040 0.000 2.081 272 R HA -0.090 4.251 4.340 0.003 0.000 0.235 272 R C 2.311 178.867 176.300 0.427 0.000 1.131 272 R CA 1.384 57.628 56.100 0.240 0.000 0.960 272 R CB -0.461 29.969 30.300 0.217 0.000 0.856 272 R HN 0.400 nan 8.270 nan 0.000 0.436 273 L N 0.463 121.954 121.223 0.447 0.000 2.046 273 L HA -0.226 4.116 4.340 0.003 0.000 0.208 273 L C 2.699 179.794 176.870 0.375 0.000 1.077 273 L CA 1.201 56.317 54.840 0.459 0.000 0.747 273 L CB -0.356 41.874 42.059 0.286 0.000 0.896 273 L HN 0.177 nan 8.230 nan 0.000 0.432 274 Q N -0.534 119.368 119.800 0.171 0.000 2.084 274 Q HA -0.230 4.112 4.340 0.003 0.000 0.202 274 Q C 2.208 178.142 176.000 -0.111 0.000 0.978 274 Q CA 1.728 57.571 55.803 0.067 0.000 0.844 274 Q CB -0.154 28.455 28.738 -0.215 0.000 0.898 274 Q HN 0.474 nan 8.270 nan 0.000 0.426 275 H N -0.753 118.229 119.070 -0.147 0.000 2.387 275 H HA -0.016 4.541 4.556 0.002 0.000 0.299 275 H C 1.754 177.097 175.328 0.026 0.000 1.090 275 H CA 1.323 57.236 56.048 -0.225 0.000 1.332 275 H CB -0.204 29.066 29.762 -0.819 0.000 1.386 275 H HN 0.457 nan 8.280 nan 0.000 0.516 276 A N 0.688 123.680 122.820 0.287 0.000 1.902 276 A HA -0.230 4.091 4.320 0.003 0.000 0.217 276 A C 2.197 179.933 177.584 0.252 0.000 1.181 276 A CA 1.917 54.159 52.037 0.342 0.000 0.623 276 A CB -0.838 18.516 19.000 0.590 0.000 0.818 276 A HN 0.538 nan 8.150 nan 0.000 0.443 277 H N 0.464 119.595 119.070 0.101 0.000 2.353 277 H HA -0.117 4.440 4.556 0.003 0.000 0.300 277 H C 1.975 177.223 175.328 -0.133 0.000 1.090 277 H CA 2.071 58.028 56.048 -0.150 0.000 1.327 277 H CB -0.118 29.075 29.762 -0.949 0.000 1.383 277 H HN 0.418 nan 8.280 nan 0.000 0.508 278 N N 0.560 119.196 118.700 -0.106 0.000 2.043 278 N HA -0.179 4.562 4.740 0.003 0.000 0.193 278 N C 2.198 177.649 175.510 -0.098 0.000 1.037 278 N CA 1.345 54.329 53.050 -0.111 0.000 0.851 278 N CB -0.678 37.795 38.487 -0.023 0.000 1.027 278 N HN 0.401 nan 8.380 nan 0.000 0.422 279 L N 0.753 121.968 121.223 -0.014 0.000 1.989 279 L HA -0.115 4.227 4.340 0.003 0.000 0.211 279 L C 2.009 178.847 176.870 -0.053 0.000 1.071 279 L CA 1.116 55.957 54.840 0.002 0.000 0.749 279 L CB -0.248 41.848 42.059 0.061 0.000 0.890 279 L HN 0.150 nan 8.230 nan 0.000 0.431 280 L N -0.731 120.446 121.223 -0.077 0.000 2.201 280 L HA -0.155 4.187 4.340 0.003 0.000 0.212 280 L C 2.466 179.245 176.870 -0.153 0.000 1.105 280 L CA 1.295 56.076 54.840 -0.099 0.000 0.775 280 L CB -0.459 41.545 42.059 -0.092 0.000 0.913 280 L HN 0.415 nan 8.230 nan 0.000 0.440 281 S N -1.820 113.726 115.700 -0.256 0.000 2.535 281 S HA -0.057 4.415 4.470 0.003 0.000 0.214 281 S C 1.357 175.865 174.600 -0.154 0.000 0.980 281 S CA 0.248 58.288 58.200 -0.267 0.000 0.907 281 S CB -0.147 62.747 63.200 -0.510 0.000 0.790 281 S HN 0.513 nan 8.310 nan 0.000 0.510 282 D N 1.630 121.962 120.400 -0.113 0.000 2.355 282 D HA 0.123 4.765 4.640 0.003 0.000 0.218 282 D C 1.493 177.767 176.300 -0.044 0.000 1.004 282 D CA 0.682 54.643 54.000 -0.065 0.000 0.880 282 D CB -1.099 39.677 40.800 -0.040 0.000 0.911 282 D HN 0.501 nan 8.370 nan 0.000 0.528 283 G N -0.289 108.483 108.800 -0.047 0.000 2.296 283 G HA2 -0.191 3.770 3.960 0.003 0.000 0.282 283 G HA3 -0.191 3.770 3.960 0.003 0.000 0.282 283 G C 0.831 175.718 174.900 -0.022 0.000 1.014 283 G CA 0.902 45.982 45.100 -0.033 0.000 0.812 283 G HN 0.913 nan 8.290 nan 0.000 0.508 284 A N -2.003 120.805 122.820 -0.020 0.000 1.773 284 A HA 0.581 4.902 4.320 0.003 0.000 0.210 284 A C 1.092 178.671 177.584 -0.009 0.000 1.775 284 A CA 1.434 53.464 52.037 -0.012 0.000 1.157 284 A CB 0.231 19.227 19.000 -0.007 0.000 1.119 284 A HN 0.712 nan 8.150 nan 0.000 0.501 285 T N 3.870 118.419 114.554 -0.008 0.000 2.834 285 T HA 0.422 4.774 4.350 0.003 0.000 0.298 285 T C -2.611 172.084 174.700 -0.008 0.000 0.966 285 T CA -0.348 61.751 62.100 -0.003 0.000 1.141 285 T CB 0.699 69.569 68.868 0.005 0.000 0.905 285 T HN 0.142 nan 8.240 nan 0.000 0.535 286 P HA 0.232 nan 4.420 nan 0.000 0.263 286 P C -0.315 176.978 177.300 -0.012 0.000 1.601 286 P CA -0.310 62.784 63.100 -0.010 0.000 1.161 286 P CB -0.335 31.360 31.700 -0.009 0.000 1.730 287 T N -0.998 113.546 114.554 -0.016 0.000 2.864 287 T HA 0.676 5.028 4.350 0.003 0.000 0.289 287 T C -0.303 174.381 174.700 -0.027 0.000 1.082 287 T CA -0.706 61.382 62.100 -0.020 0.000 1.009 287 T CB 1.933 70.791 68.868 -0.017 0.000 1.234 287 T HN 0.097 nan 8.240 nan 0.000 0.526 288 T N -0.920 113.614 114.554 -0.033 0.000 2.905 288 T HA 0.471 4.823 4.350 0.003 0.000 0.283 288 T C 1.444 176.112 174.700 -0.053 0.000 1.031 288 T CA -0.476 61.600 62.100 -0.039 0.000 1.002 288 T CB 1.199 70.046 68.868 -0.034 0.000 1.200 288 T HN 0.422 nan 8.240 nan 0.000 0.560 289 V N 1.571 121.453 119.914 -0.053 0.000 2.332 289 V HA -0.157 3.964 4.120 0.003 0.000 0.248 289 V C 2.784 178.802 176.094 -0.126 0.000 1.055 289 V CA 2.618 64.883 62.300 -0.059 0.000 1.038 289 V CB -1.188 30.622 31.823 -0.022 0.000 0.651 289 V HN 0.988 nan 8.190 nan 0.000 0.450 290 T N 0.449 114.943 114.554 -0.099 0.000 2.708 290 T HA -0.160 4.191 4.350 0.003 0.000 0.266 290 T C 2.088 176.708 174.700 -0.134 0.000 1.037 290 T CA 1.729 63.758 62.100 -0.119 0.000 1.146 290 T CB -0.488 68.341 68.868 -0.066 0.000 0.865 290 T HN 0.585 nan 8.240 nan 0.000 0.435 291 A N 1.386 124.152 122.820 -0.090 0.000 1.933 291 A HA 0.154 4.475 4.320 0.003 0.000 0.218 291 A C 2.627 180.166 177.584 -0.076 0.000 1.175 291 A CA 1.848 53.844 52.037 -0.067 0.000 0.628 291 A CB -1.074 17.901 19.000 -0.041 0.000 0.814 291 A HN 0.509 nan 8.150 nan 0.000 0.444 292 A N -0.027 122.732 122.820 -0.101 0.000 1.877 292 A HA 0.147 4.469 4.320 0.003 0.000 0.216 292 A C 2.539 180.009 177.584 -0.189 0.000 1.186 292 A CA 2.180 54.166 52.037 -0.085 0.000 0.620 292 A CB -1.127 17.838 19.000 -0.058 0.000 0.822 292 A HN 1.073 nan 8.150 nan 0.000 0.443 293 A N -0.547 121.956 122.820 -0.528 0.000 1.883 293 A HA -0.060 4.262 4.320 0.003 0.000 0.217 293 A C 2.047 179.550 177.584 -0.135 0.000 1.186 293 A CA 1.877 53.438 52.037 -0.793 0.000 0.624 293 A CB -0.641 17.675 19.000 -1.141 0.000 0.822 293 A HN 0.402 nan 8.150 nan 0.000 0.444 294 L N 0.717 121.876 121.223 -0.107 0.000 1.994 294 L HA -0.152 4.190 4.340 0.003 0.000 0.208 294 L C 2.966 179.848 176.870 0.021 0.000 1.071 294 L CA 2.454 57.284 54.840 -0.017 0.000 0.745 294 L CB -0.933 41.106 42.059 -0.035 0.000 0.892 294 L HN 0.576 nan 8.230 nan 0.000 0.431 295 S N -2.754 112.958 115.700 0.021 0.000 2.474 295 S HA -0.135 4.337 4.470 0.003 0.000 0.235 295 S C 1.622 176.291 174.600 0.114 0.000 0.997 295 S CA 0.862 59.087 58.200 0.042 0.000 0.949 295 S CB -0.891 62.332 63.200 0.037 0.000 0.766 295 S HN 0.444 nan 8.310 nan 0.000 0.517 296 C N 1.243 120.674 119.300 0.217 0.000 2.974 296 C HA 0.710 5.172 4.460 0.003 0.000 0.282 296 C C 1.619 176.789 174.990 0.301 0.000 1.292 296 C CA -0.380 58.892 59.018 0.423 0.000 1.710 296 C CB -0.861 27.216 27.740 0.561 0.000 2.036 296 C HN 0.839 nan 8.230 nan 0.000 0.629 297 G N 0.707 109.578 108.800 0.119 0.000 2.215 297 G HA2 -0.169 3.792 3.960 0.003 0.000 0.198 297 G HA3 -0.169 3.792 3.960 0.003 0.000 0.198 297 G C -0.475 174.251 174.900 -0.289 0.000 1.047 297 G CA -0.541 44.514 45.100 -0.077 0.000 0.747 297 G HN 0.368 nan 8.290 nan 0.000 0.495 298 F N 0.411 120.381 119.950 0.033 0.000 2.508 298 F HA 0.620 5.148 4.527 0.003 0.000 0.325 298 F C 1.296 177.089 175.800 -0.012 0.000 1.090 298 F CA -0.043 57.978 58.000 0.036 0.000 0.945 298 F CB 2.300 41.316 39.000 0.028 0.000 1.156 298 F HN 0.124 nan 8.300 nan 0.000 0.463 299 S N 0.069 115.879 115.700 0.182 0.000 2.564 299 S HA 0.110 4.582 4.470 0.003 0.000 0.231 299 S C 0.243 174.880 174.600 0.061 0.000 1.067 299 S CA -0.204 58.043 58.200 0.078 0.000 0.908 299 S CB 0.044 63.267 63.200 0.038 0.000 0.809 299 S HN 0.542 nan 8.310 nan 0.000 0.491 300 N N 1.992 120.748 118.700 0.093 0.000 2.469 300 N HA 0.265 5.007 4.740 0.003 0.000 0.253 300 N C 0.529 176.107 175.510 0.113 0.000 0.970 300 N CA -0.348 52.707 53.050 0.008 0.000 0.940 300 N CB 1.004 39.358 38.487 -0.222 0.000 1.128 300 N HN 0.059 nan 8.380 nan 0.000 0.503 301 L N 3.018 124.286 121.223 0.076 0.000 2.141 301 L HA 0.026 4.368 4.340 0.003 0.000 0.209 301 L C 2.214 179.189 176.870 0.175 0.000 1.094 301 L CA 1.407 56.313 54.840 0.110 0.000 0.763 301 L CB -1.573 40.512 42.059 0.043 0.000 0.908 301 L HN 0.610 nan 8.230 nan 0.000 0.437 302 G N -1.439 107.446 108.800 0.142 0.000 2.394 302 G HA2 -0.209 3.753 3.960 0.003 0.000 0.215 302 G HA3 -0.209 3.753 3.960 0.003 0.000 0.215 302 G C 1.491 176.546 174.900 0.259 0.000 1.165 302 G CA 0.307 45.510 45.100 0.172 0.000 0.784 302 G HN 0.466 nan 8.290 nan 0.000 0.535 303 H N -1.197 117.939 119.070 0.111 0.000 2.421 303 H HA -0.061 4.496 4.556 0.003 0.000 0.298 303 H C 2.226 177.619 175.328 0.108 0.000 1.087 303 H CA 0.939 57.056 56.048 0.114 0.000 1.330 303 H CB -0.017 29.837 29.762 0.153 0.000 1.388 303 H HN 0.392 nan 8.280 nan 0.000 0.526 304 F N 1.858 121.860 119.950 0.087 0.000 2.075 304 F HA -0.193 4.336 4.527 0.002 0.000 0.297 304 F C 2.557 178.288 175.800 -0.114 0.000 1.113 304 F CA 1.262 59.144 58.000 -0.198 0.000 1.218 304 F CB -0.525 38.266 39.000 -0.348 0.000 0.984 304 F HN 0.043 nan 8.300 nan 0.000 0.472 305 A N 1.000 123.740 122.820 -0.134 0.000 1.902 305 A HA -0.213 4.108 4.320 0.003 0.000 0.217 305 A C 2.470 179.980 177.584 -0.123 0.000 1.181 305 A CA 1.794 53.708 52.037 -0.206 0.000 0.623 305 A CB -0.966 18.018 19.000 -0.025 0.000 0.818 305 A HN 0.522 nan 8.150 nan 0.000 0.443 306 R N -0.336 120.135 120.500 -0.048 0.000 2.070 306 R HA -0.175 4.167 4.340 0.003 0.000 0.233 306 R C 1.318 177.581 176.300 -0.061 0.000 1.137 306 R CA 2.005 58.082 56.100 -0.038 0.000 0.945 306 R CB -0.467 29.816 30.300 -0.029 0.000 0.845 306 R HN 0.432 nan 8.270 nan 0.000 0.430 307 D N -0.446 119.910 120.400 -0.073 0.000 2.178 307 D HA -0.172 4.470 4.640 0.003 0.000 0.202 307 D C 1.619 177.846 176.300 -0.121 0.000 0.974 307 D CA 0.990 54.943 54.000 -0.078 0.000 0.841 307 D CB -0.400 40.396 40.800 -0.007 0.000 0.953 307 D HN 0.345 nan 8.370 nan 0.000 0.478 308 Y N 1.464 121.562 120.300 -0.336 0.000 2.224 308 Y HA -0.155 4.397 4.550 0.003 0.000 0.289 308 Y C 2.470 178.309 175.900 -0.102 0.000 1.146 308 Y CA 1.451 59.387 58.100 -0.272 0.000 1.182 308 Y CB 0.132 38.219 38.460 -0.622 0.000 0.983 308 Y HN -0.203 nan 8.280 nan 0.000 0.524 309 R N 0.669 121.217 120.500 0.080 0.000 2.092 309 R HA -0.106 4.235 4.340 0.003 0.000 0.231 309 R C 0.204 176.470 176.300 -0.057 0.000 1.119 309 R CA 1.182 57.315 56.100 0.055 0.000 0.970 309 R CB -0.362 29.958 30.300 0.034 0.000 0.864 309 R HN 0.307 nan 8.270 nan 0.000 0.440 313 G N 1.848 110.624 108.800 -0.039 0.000 2.179 313 G HA2 -0.229 3.732 3.960 0.003 0.000 0.257 313 G HA3 -0.229 3.732 3.960 0.003 0.000 0.257 313 G C -0.082 174.844 174.900 0.043 0.000 1.010 313 G CA 0.858 45.952 45.100 -0.009 0.000 0.736 313 G HN 0.641 nan 8.290 nan 0.000 0.513 314 E N -1.760 118.500 120.200 0.100 0.000 2.416 314 E HA 0.642 4.994 4.350 0.003 0.000 0.280 314 E C -0.616 176.120 176.600 0.227 0.000 1.055 314 E CA -1.339 55.140 56.400 0.132 0.000 0.825 314 E CB 0.873 30.649 29.700 0.127 0.000 1.312 314 E HN 0.104 nan 8.360 nan 0.000 0.452 315 K N 1.221 121.706 120.400 0.142 0.000 2.202 315 K HA 0.195 4.516 4.320 0.003 0.000 0.264 315 K C -1.899 174.695 176.600 -0.009 0.000 1.010 315 K CA -1.778 54.557 56.287 0.079 0.000 0.940 315 K CB 0.730 33.238 32.500 0.013 0.000 0.983 315 K HN 0.289 nan 8.250 nan 0.000 0.475 316 P HA -0.216 nan 4.420 nan 0.000 0.218 316 P C 0.876 178.040 177.300 -0.226 0.000 1.148 316 P CA 1.291 64.009 63.100 -0.638 0.000 0.822 316 P CB 0.193 31.505 31.700 -0.647 0.000 0.784 317 S N -0.560 115.067 115.700 -0.122 0.000 2.402 317 S HA -0.142 4.329 4.470 0.003 0.000 0.229 317 S C 1.809 176.387 174.600 -0.036 0.000 1.021 317 S CA 0.999 59.162 58.200 -0.062 0.000 0.974 317 S CB -1.075 62.103 63.200 -0.037 0.000 0.800 317 S HN 0.254 nan 8.310 nan 0.000 0.484 318 E N 0.984 121.175 120.200 -0.015 0.000 2.152 318 E HA -0.040 4.312 4.350 0.003 0.000 0.192 318 E C 1.977 178.588 176.600 0.019 0.000 0.983 318 E CA 1.324 57.731 56.400 0.011 0.000 0.818 318 E CB -0.366 29.355 29.700 0.034 0.000 0.758 318 E HN 0.558 nan 8.360 nan 0.000 0.467 319 T N 1.842 116.414 114.554 0.030 0.000 2.674 319 T HA -0.145 4.207 4.350 0.003 0.000 0.265 319 T C 1.833 176.512 174.700 -0.035 0.000 1.039 319 T CA 0.797 62.910 62.100 0.022 0.000 1.150 319 T CB -0.246 68.662 68.868 0.066 0.000 0.864 319 T HN 0.032 nan 8.240 nan 0.000 0.427 320 L N 1.248 122.440 121.223 -0.052 0.000 2.131 320 L HA -0.073 4.268 4.340 0.003 0.000 0.210 320 L C 2.452 179.300 176.870 -0.037 0.000 1.092 320 L CA 1.733 56.541 54.840 -0.054 0.000 0.759 320 L CB -0.725 41.301 42.059 -0.055 0.000 0.903 320 L HN 0.167 nan 8.230 nan 0.000 0.435 321 Q N -0.214 119.570 119.800 -0.026 0.000 2.020 321 Q HA -0.145 4.196 4.340 0.003 0.000 0.198 321 Q C 2.305 178.297 176.000 -0.014 0.000 0.974 321 Q CA 1.653 57.445 55.803 -0.017 0.000 0.829 321 Q CB -0.303 28.429 28.738 -0.011 0.000 0.894 321 Q HN 0.395 nan 8.270 nan 0.000 0.433 322 R N -0.131 120.363 120.500 -0.010 0.000 2.211 322 R HA -0.097 4.245 4.340 0.003 0.000 0.240 322 R C 1.845 178.135 176.300 -0.016 0.000 1.144 322 R CA 1.070 57.166 56.100 -0.007 0.000 0.992 322 R CB -0.390 29.911 30.300 0.003 0.000 0.869 322 R HN 0.369 nan 8.270 nan 0.000 0.462 323 A N 0.978 123.781 122.820 -0.028 0.000 2.208 323 A HA 0.022 4.343 4.320 0.003 0.000 0.209 323 A C 0.563 178.131 177.584 -0.027 0.000 1.161 323 A CA 0.056 52.072 52.037 -0.035 0.000 0.782 323 A CB 0.081 19.048 19.000 -0.056 0.000 0.816 323 A HN 0.007 nan 8.150 nan 0.000 0.477 324 R N 1.110 121.597 120.500 -0.021 0.000 2.543 324 R HA 0.365 4.707 4.340 0.003 0.000 0.277 324 R C -2.239 174.053 176.300 -0.014 0.000 1.074 324 R CA -1.147 54.943 56.100 -0.017 0.000 1.076 324 R CB -0.625 29.666 30.300 -0.015 0.000 0.993 324 R HN 0.252 nan 8.270 nan 0.000 0.459 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 325 P CB 0.000 31.694 31.700 -0.009 0.000 0.726