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 1p3g_1_F DATA FIRST_RESID 216 DATA SEQUENCE KRHRKVLRDN IQGITKPAIR RLARRGGVKE ISGLIYEETR GVLKVFLENV DATA SEQUENCE IRDAVTYTEH AKRKTVTAMD VVYALKRQGR TLYGFGG 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 216 K HA 0.000 nan 4.320 nan 0.000 0.191 216 K C 0.000 176.603 176.600 0.005 0.000 0.988 216 K CA 0.000 56.306 56.287 0.031 0.000 0.838 216 K CB 0.000 32.523 32.500 0.039 0.000 1.064 217 R N 0.951 121.444 120.500 -0.012 0.000 2.707 217 R HA 0.300 4.640 4.340 0.000 0.000 0.270 217 R C 0.402 176.756 176.300 0.090 0.000 1.083 217 R CA 0.238 56.297 56.100 -0.069 0.000 1.182 217 R CB 0.407 30.685 30.300 -0.037 0.000 1.084 217 R HN 0.824 nan 8.270 nan 0.000 0.528 218 H N -1.405 117.666 119.070 0.002 0.000 4.215 218 H HA 0.243 4.799 4.556 0.000 0.000 0.410 218 H C -1.078 174.251 175.328 0.002 0.000 1.326 218 H CA -1.095 54.954 56.048 0.002 0.000 0.968 218 H CB 0.739 30.503 29.762 0.003 0.000 1.232 218 H HN 0.489 nan 8.280 nan 0.000 0.828 219 R N 1.929 122.320 120.500 -0.182 0.000 2.164 219 R HA -0.188 4.152 4.340 0.000 0.000 0.342 219 R C -1.517 174.717 176.300 -0.110 0.000 1.144 219 R CA 1.309 57.195 56.100 -0.358 0.000 1.018 219 R CB -1.127 28.847 30.300 -0.543 0.000 2.924 219 R HN 0.866 nan 8.270 nan 0.000 0.497 220 K N 2.253 122.614 120.400 -0.064 0.000 2.378 220 K HA 0.560 4.880 4.320 0.000 0.000 0.244 220 K C -0.765 175.820 176.600 -0.025 0.000 1.039 220 K CA -0.712 55.559 56.287 -0.026 0.000 0.863 220 K CB 1.980 34.482 32.500 0.003 0.000 1.326 220 K HN 0.163 nan 8.250 nan 0.000 0.460 221 V N 2.966 122.872 119.914 -0.014 0.000 2.555 221 V HA 0.174 4.294 4.120 0.000 0.000 0.286 221 V C 0.193 176.284 176.094 -0.006 0.000 1.044 221 V CA -0.507 61.787 62.300 -0.011 0.000 1.026 221 V CB 0.553 32.372 31.823 -0.007 0.000 0.981 221 V HN 0.570 nan 8.190 nan 0.000 0.480 222 L N 6.098 127.317 121.223 -0.007 0.000 2.349 222 L HA 0.600 4.940 4.340 0.000 0.000 0.275 222 L C 0.303 177.173 176.870 -0.000 0.000 1.115 222 L CA 0.015 54.854 54.840 -0.003 0.000 0.820 222 L CB 0.712 42.769 42.059 -0.003 0.000 1.135 222 L HN 0.635 nan 8.230 nan 0.000 0.445 223 R N 1.781 122.283 120.500 0.002 0.000 2.563 223 R HA 0.124 4.464 4.340 0.000 0.000 0.262 223 R C -0.834 175.469 176.300 0.005 0.000 1.128 223 R CA -0.560 55.542 56.100 0.003 0.000 0.969 223 R CB 1.081 31.382 30.300 0.003 0.000 1.251 223 R HN 0.669 nan 8.270 nan 0.000 0.442 224 D N 1.514 121.918 120.400 0.007 0.000 2.983 224 D HA -0.196 4.444 4.640 0.000 0.000 0.225 224 D C 0.106 176.411 176.300 0.009 0.000 1.174 224 D CA 1.242 55.247 54.000 0.008 0.000 0.831 224 D CB -0.480 40.324 40.800 0.007 0.000 1.104 224 D HN 0.634 nan 8.370 nan 0.000 0.421 225 N N -0.128 118.577 118.700 0.010 0.000 2.520 225 N HA -0.122 4.618 4.740 0.000 0.000 0.185 225 N C 1.812 177.330 175.510 0.014 0.000 1.068 225 N CA 0.603 53.660 53.050 0.011 0.000 0.911 225 N CB -0.013 38.481 38.487 0.011 0.000 0.961 225 N HN 0.452 nan 8.380 nan 0.000 0.446 226 I N 1.672 122.252 120.570 0.017 0.000 2.567 226 I HA -0.174 3.996 4.170 0.000 0.000 0.257 226 I C 1.619 177.749 176.117 0.021 0.000 1.184 226 I CA 1.198 62.511 61.300 0.022 0.000 1.451 226 I CB -0.109 37.906 38.000 0.024 0.000 1.089 226 I HN -0.027 nan 8.210 nan 0.000 0.441 227 Q N -0.029 119.780 119.800 0.015 0.000 2.444 227 Q HA 0.163 4.503 4.340 0.000 0.000 0.206 227 Q C 1.959 177.963 176.000 0.005 0.000 0.948 227 Q CA 0.807 56.616 55.803 0.011 0.000 0.946 227 Q CB -0.218 28.523 28.738 0.006 0.000 1.027 227 Q HN 0.595 nan 8.270 nan 0.000 0.513 228 G N 0.154 108.959 108.800 0.009 0.000 2.813 228 G HA2 -0.016 3.944 3.960 0.000 0.000 0.209 228 G HA3 -0.016 3.944 3.960 0.000 0.000 0.209 228 G C 0.719 175.623 174.900 0.007 0.000 1.150 228 G CA -0.143 44.961 45.100 0.006 0.000 0.785 228 G HN 0.163 nan 8.290 nan 0.000 0.535 229 I N 3.600 124.178 120.570 0.013 0.000 2.224 229 I HA 0.128 4.298 4.170 0.000 0.000 0.293 229 I C 1.177 177.302 176.117 0.013 0.000 1.155 229 I CA -0.572 60.740 61.300 0.019 0.000 1.297 229 I CB -1.009 37.009 38.000 0.030 0.000 1.487 229 I HN 0.004 nan 8.210 nan 0.000 0.564 230 T N 1.239 115.790 114.554 -0.005 0.000 2.855 230 T HA 0.047 4.397 4.350 0.000 0.000 0.314 230 T C 1.318 175.982 174.700 -0.060 0.000 1.077 230 T CA -0.273 61.806 62.100 -0.036 0.000 1.095 230 T CB 1.573 70.417 68.868 -0.040 0.000 0.987 230 T HN 0.641 nan 8.240 nan 0.000 0.546 231 K N 1.275 121.573 120.400 -0.170 0.000 2.057 231 K HA -0.049 4.271 4.320 0.000 0.000 0.207 231 K C -0.864 175.615 176.600 -0.202 0.000 1.049 231 K CA 1.178 57.232 56.287 -0.389 0.000 0.931 231 K CB -1.199 30.873 32.500 -0.713 0.000 0.714 231 K HN 0.454 nan 8.250 nan 0.000 0.440 232 P HA -0.092 nan 4.420 nan 0.000 0.216 232 P C 0.922 178.220 177.300 -0.003 0.000 1.153 232 P CA 1.760 64.829 63.100 -0.051 0.000 0.848 232 P CB -0.025 31.647 31.700 -0.047 0.000 0.787 233 A N -0.670 122.149 122.820 -0.002 0.000 1.930 233 A HA -0.152 4.168 4.320 0.000 0.000 0.217 233 A C 2.169 179.780 177.584 0.044 0.000 1.175 233 A CA 1.339 53.386 52.037 0.017 0.000 0.627 233 A CB -1.582 17.424 19.000 0.011 0.000 0.815 233 A HN 0.112 nan 8.150 nan 0.000 0.443 234 I N -1.139 119.481 120.570 0.083 0.000 2.315 234 I HA -0.205 3.965 4.170 0.000 0.000 0.248 234 I C 2.680 178.881 176.117 0.140 0.000 1.117 234 I CA 1.302 62.680 61.300 0.131 0.000 1.404 234 I CB -0.315 37.843 38.000 0.264 0.000 1.071 234 I HN 0.360 nan 8.210 nan 0.000 0.419 235 R N 1.342 121.949 120.500 0.177 0.000 2.073 235 R HA -0.145 4.195 4.340 0.000 0.000 0.234 235 R C 2.468 178.810 176.300 0.071 0.000 1.134 235 R CA 1.396 57.587 56.100 0.153 0.000 0.952 235 R CB -0.091 30.295 30.300 0.143 0.000 0.850 235 R HN 0.278 nan 8.270 nan 0.000 0.433 236 R N 0.236 120.765 120.500 0.049 0.000 2.091 236 R HA -0.132 4.208 4.340 0.000 0.000 0.238 236 R C 2.433 178.744 176.300 0.019 0.000 1.136 236 R CA 1.498 57.614 56.100 0.027 0.000 0.959 236 R CB -0.399 29.912 30.300 0.018 0.000 0.856 236 R HN 0.269 nan 8.270 nan 0.000 0.437 237 L N 0.064 121.299 121.223 0.020 0.000 2.046 237 L HA -0.152 4.188 4.340 0.000 0.000 0.208 237 L C 2.667 179.536 176.870 -0.002 0.000 1.077 237 L CA 1.252 56.094 54.840 0.003 0.000 0.747 237 L CB -0.522 41.535 42.059 -0.003 0.000 0.896 237 L HN 0.238 nan 8.230 nan 0.000 0.432 238 A N -0.458 122.365 122.820 0.005 0.000 1.972 238 A HA -0.172 4.149 4.320 0.000 0.000 0.219 238 A C 2.349 179.931 177.584 -0.003 0.000 1.169 238 A CA 1.178 53.212 52.037 -0.006 0.000 0.635 238 A CB -0.349 18.647 19.000 -0.007 0.000 0.810 238 A HN 0.242 nan 8.150 nan 0.000 0.446 239 R N -0.495 120.009 120.500 0.007 0.000 2.066 239 R HA -0.090 4.250 4.340 0.000 0.000 0.232 239 R C 2.288 178.588 176.300 -0.000 0.000 1.131 239 R CA 1.659 57.762 56.100 0.006 0.000 0.955 239 R CB -0.717 29.590 30.300 0.011 0.000 0.851 239 R HN 0.661 nan 8.270 nan 0.000 0.432 240 R N 0.295 120.794 120.500 -0.002 0.000 2.189 240 R HA -0.058 4.282 4.340 0.000 0.000 0.223 240 R C 1.791 178.085 176.300 -0.010 0.000 1.092 240 R CA 1.384 57.481 56.100 -0.005 0.000 0.989 240 R CB -0.327 29.970 30.300 -0.006 0.000 0.876 240 R HN 0.277 nan 8.270 nan 0.000 0.457 241 G N -1.051 107.742 108.800 -0.013 0.000 2.920 241 G HA2 0.113 4.073 3.960 0.000 0.000 0.208 241 G HA3 0.113 4.073 3.960 0.000 0.000 0.208 241 G C 0.774 175.665 174.900 -0.015 0.000 1.159 241 G CA 0.288 45.377 45.100 -0.018 0.000 0.784 241 G HN 0.508 nan 8.290 nan 0.000 0.535 242 G N -1.052 107.742 108.800 -0.010 0.000 2.143 242 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 242 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 242 G C 0.176 175.071 174.900 -0.009 0.000 0.991 242 G CA 0.170 45.264 45.100 -0.009 0.000 0.689 242 G HN 0.730 nan 8.290 nan 0.000 0.522 243 V N 0.313 120.220 119.914 -0.010 0.000 2.432 243 V HA 0.422 4.542 4.120 0.000 0.000 0.275 243 V C 1.453 177.544 176.094 -0.005 0.000 1.043 243 V CA 0.623 62.916 62.300 -0.012 0.000 0.925 243 V CB 1.600 33.412 31.823 -0.019 0.000 0.985 243 V HN 0.390 nan 8.190 nan 0.000 0.466 244 K N 3.065 123.461 120.400 -0.006 0.000 2.168 244 K HA 0.179 4.499 4.320 0.000 0.000 0.201 244 K C 0.659 177.260 176.600 0.002 0.000 1.049 244 K CA 0.559 56.845 56.287 -0.000 0.000 0.974 244 K CB 0.463 32.962 32.500 -0.001 0.000 0.792 244 K HN 0.770 nan 8.250 nan 0.000 0.463 245 E N 0.554 120.751 120.200 -0.004 0.000 2.234 245 E HA 0.337 4.687 4.350 0.000 0.000 0.266 245 E C -1.498 175.091 176.600 -0.017 0.000 0.877 245 E CA -0.573 55.826 56.400 -0.003 0.000 0.758 245 E CB 1.569 31.268 29.700 -0.002 0.000 1.170 245 E HN 0.116 nan 8.360 nan 0.000 0.415 246 I N 2.954 123.515 120.570 -0.014 0.000 2.382 246 I HA 0.189 4.359 4.170 0.000 0.000 0.286 246 I C 0.168 176.247 176.117 -0.064 0.000 1.002 246 I CA -0.619 60.643 61.300 -0.063 0.000 1.135 246 I CB 1.849 39.807 38.000 -0.070 0.000 1.288 246 I HN 0.372 nan 8.210 nan 0.000 0.448 247 S N 4.028 119.670 115.700 -0.096 0.000 2.572 247 S HA 0.159 4.629 4.470 0.000 0.000 0.279 247 S C 1.527 176.070 174.600 -0.096 0.000 1.341 247 S CA 0.168 58.327 58.200 -0.069 0.000 1.043 247 S CB 1.297 64.457 63.200 -0.067 0.000 0.887 247 S HN 0.850 nan 8.310 nan 0.000 0.516 248 G N 3.013 111.817 108.800 0.007 0.000 2.462 248 G HA2 -0.104 3.856 3.960 0.000 0.000 0.220 248 G HA3 -0.104 3.856 3.960 0.000 0.000 0.220 248 G C 1.144 176.069 174.900 0.042 0.000 1.121 248 G CA 0.637 45.796 45.100 0.098 0.000 0.758 248 G HN 0.742 nan 8.290 nan 0.000 0.559 249 L N 0.635 121.838 121.223 -0.034 0.000 2.552 249 L HA 0.089 4.429 4.340 0.000 0.000 0.227 249 L C 2.359 179.159 176.870 -0.117 0.000 1.146 249 L CA -0.274 54.544 54.840 -0.038 0.000 0.858 249 L CB -0.210 41.832 42.059 -0.028 0.000 0.969 249 L HN 0.123 nan 8.230 nan 0.000 0.451 250 I N -0.457 119.943 120.570 -0.284 0.000 2.286 250 I HA -0.283 3.887 4.170 0.000 0.000 0.248 250 I C 2.427 178.340 176.117 -0.341 0.000 1.115 250 I CA 1.785 62.868 61.300 -0.362 0.000 1.392 250 I CB -0.957 36.731 38.000 -0.520 0.000 1.065 250 I HN 0.248 nan 8.210 nan 0.000 0.418 251 Y N 1.015 121.313 120.300 -0.004 0.000 2.145 251 Y HA -0.190 4.361 4.550 0.000 0.000 0.286 251 Y C 2.658 178.557 175.900 -0.002 0.000 1.145 251 Y CA 1.012 59.110 58.100 -0.004 0.000 1.148 251 Y CB -0.520 37.938 38.460 -0.003 0.000 0.981 251 Y HN 0.097 nan 8.280 nan 0.000 0.507 252 E N 0.390 120.664 120.200 0.124 0.000 2.150 252 E HA -0.192 4.159 4.350 0.000 0.000 0.193 252 E C 2.029 178.649 176.600 0.034 0.000 0.985 252 E CA 1.031 57.475 56.400 0.074 0.000 0.814 252 E CB -0.127 29.609 29.700 0.060 0.000 0.752 252 E HN 0.518 nan 8.360 nan 0.000 0.466 253 E N -0.008 120.195 120.200 0.003 0.000 2.106 253 E HA -0.104 4.246 4.350 0.000 0.000 0.192 253 E C 1.807 178.403 176.600 -0.007 0.000 0.984 253 E CA 1.620 58.014 56.400 -0.010 0.000 0.806 253 E CB -0.015 29.664 29.700 -0.036 0.000 0.750 253 E HN 0.070 nan 8.360 nan 0.000 0.458 254 T N 0.231 114.779 114.554 -0.010 0.000 2.777 254 T HA -0.059 4.291 4.350 0.000 0.000 0.266 254 T C 1.742 176.454 174.700 0.021 0.000 1.040 254 T CA 1.123 63.221 62.100 -0.003 0.000 1.141 254 T CB -0.153 68.712 68.868 -0.004 0.000 0.868 254 T HN 0.170 nan 8.240 nan 0.000 0.444 255 R N 0.604 121.128 120.500 0.040 0.000 2.081 255 R HA -0.033 4.307 4.340 0.000 0.000 0.235 255 R C 2.893 179.215 176.300 0.037 0.000 1.131 255 R CA 1.356 57.482 56.100 0.043 0.000 0.960 255 R CB -0.787 29.543 30.300 0.049 0.000 0.856 255 R HN 0.434 nan 8.270 nan 0.000 0.436 256 G N 0.603 109.422 108.800 0.031 0.000 2.418 256 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 256 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 256 G C 1.487 176.410 174.900 0.037 0.000 1.158 256 G CA 0.693 45.811 45.100 0.030 0.000 0.771 256 G HN 0.131 nan 8.290 nan 0.000 0.545 257 V N 0.665 120.598 119.914 0.031 0.000 2.343 257 V HA -0.121 3.999 4.120 0.000 0.000 0.247 257 V C 2.678 178.814 176.094 0.071 0.000 1.051 257 V CA 1.645 63.970 62.300 0.041 0.000 1.036 257 V CB -0.362 31.469 31.823 0.013 0.000 0.654 257 V HN 0.370 nan 8.190 nan 0.000 0.451 258 L N 0.574 121.829 121.223 0.054 0.000 2.046 258 L HA -0.164 4.176 4.340 0.000 0.000 0.208 258 L C 2.394 179.346 176.870 0.136 0.000 1.077 258 L CA 2.300 57.189 54.840 0.081 0.000 0.747 258 L CB -0.826 41.258 42.059 0.041 0.000 0.896 258 L HN 0.282 nan 8.230 nan 0.000 0.432 259 K N -1.097 119.357 120.400 0.089 0.000 2.063 259 K HA -0.142 4.178 4.320 0.000 0.000 0.208 259 K C 1.858 178.503 176.600 0.076 0.000 1.048 259 K CA 1.873 58.205 56.287 0.074 0.000 0.928 259 K CB -0.150 32.379 32.500 0.047 0.000 0.713 259 K HN 0.292 nan 8.250 nan 0.000 0.442 260 V N 0.950 120.913 119.914 0.082 0.000 2.358 260 V HA -0.205 3.915 4.120 0.000 0.000 0.246 260 V C 1.991 178.135 176.094 0.082 0.000 1.047 260 V CA 1.804 64.144 62.300 0.066 0.000 1.035 260 V CB -0.606 31.256 31.823 0.065 0.000 0.658 260 V HN 0.348 nan 8.190 nan 0.000 0.452 261 F N 0.444 120.393 119.950 -0.001 0.000 2.069 261 F HA -0.210 4.317 4.527 0.000 0.000 0.298 261 F C 2.084 177.882 175.800 -0.002 0.000 1.113 261 F CA 1.840 59.840 58.000 -0.001 0.000 1.214 261 F CB -0.306 38.692 39.000 -0.003 0.000 0.978 261 F HN 0.013 nan 8.300 nan 0.000 0.474 262 L N 0.189 121.485 121.223 0.122 0.000 2.017 262 L HA -0.232 4.108 4.340 0.000 0.000 0.208 262 L C 2.440 179.267 176.870 -0.072 0.000 1.073 262 L CA 1.865 56.711 54.840 0.010 0.000 0.745 262 L CB -0.802 41.315 42.059 0.097 0.000 0.894 262 L HN 0.207 nan 8.230 nan 0.000 0.432 263 E N -0.062 120.117 120.200 -0.034 0.000 2.097 263 E HA -0.238 4.113 4.350 0.000 0.000 0.196 263 E C 1.866 178.418 176.600 -0.080 0.000 1.000 263 E CA 1.409 57.784 56.400 -0.041 0.000 0.804 263 E CB -0.212 29.476 29.700 -0.019 0.000 0.740 263 E HN 0.501 nan 8.360 nan 0.000 0.454 264 N N 0.281 118.907 118.700 -0.124 0.000 2.188 264 N HA -0.095 4.645 4.740 0.000 0.000 0.184 264 N C 1.884 177.283 175.510 -0.185 0.000 1.018 264 N CA 0.760 53.721 53.050 -0.148 0.000 0.858 264 N CB -0.189 38.202 38.487 -0.160 0.000 0.989 264 N HN 0.021 nan 8.380 nan 0.000 0.426 265 V N 1.450 121.194 119.914 -0.283 0.000 2.407 265 V HA -0.037 4.083 4.120 0.000 0.000 0.245 265 V C 2.209 178.237 176.094 -0.111 0.000 1.041 265 V CA 0.855 63.014 62.300 -0.235 0.000 1.040 265 V CB -0.270 31.347 31.823 -0.344 0.000 0.671 265 V HN 0.196 nan 8.190 nan 0.000 0.455 266 I N 0.068 120.581 120.570 -0.096 0.000 2.226 266 I HA -0.247 3.923 4.170 0.000 0.000 0.245 266 I C 2.736 178.835 176.117 -0.030 0.000 1.100 266 I CA 1.671 62.944 61.300 -0.046 0.000 1.374 266 I CB -0.459 37.520 38.000 -0.035 0.000 1.057 266 I HN 0.265 nan 8.210 nan 0.000 0.413 267 R N 1.213 121.686 120.500 -0.045 0.000 2.083 267 R HA -0.220 4.120 4.340 0.000 0.000 0.237 267 R C 1.787 178.063 176.300 -0.040 0.000 1.137 267 R CA 2.284 58.360 56.100 -0.040 0.000 0.951 267 R CB -0.180 30.090 30.300 -0.050 0.000 0.851 267 R HN 0.296 nan 8.270 nan 0.000 0.434 268 D N 0.191 120.568 120.400 -0.037 0.000 2.149 268 D HA -0.062 4.578 4.640 0.000 0.000 0.201 268 D C 1.802 178.144 176.300 0.070 0.000 0.972 268 D CA 1.357 55.337 54.000 -0.033 0.000 0.835 268 D CB -0.333 40.473 40.800 0.010 0.000 0.966 268 D HN 0.402 nan 8.370 nan 0.000 0.476 269 A N 0.832 123.719 122.820 0.111 0.000 1.865 269 A HA -0.170 4.150 4.320 0.000 0.000 0.217 269 A C 2.504 180.179 177.584 0.152 0.000 1.191 269 A CA 1.456 53.600 52.037 0.178 0.000 0.623 269 A CB -0.919 18.122 19.000 0.069 0.000 0.826 269 A HN 0.148 nan 8.150 nan 0.000 0.444 270 V N -0.106 119.847 119.914 0.066 0.000 2.594 270 V HA -0.212 3.908 4.120 0.000 0.000 0.253 270 V C 2.685 178.803 176.094 0.041 0.000 1.069 270 V CA 2.356 64.684 62.300 0.047 0.000 1.082 270 V CB -1.119 30.714 31.823 0.016 0.000 0.680 270 V HN 0.645 nan 8.190 nan 0.000 0.469 271 T N -1.174 113.379 114.554 -0.002 0.000 2.777 271 T HA -0.182 4.168 4.350 0.000 0.000 0.266 271 T C 1.719 176.403 174.700 -0.025 0.000 1.040 271 T CA 1.578 63.642 62.100 -0.061 0.000 1.141 271 T CB -0.347 68.414 68.868 -0.180 0.000 0.868 271 T HN 0.515 nan 8.240 nan 0.000 0.444 272 Y N 1.433 121.771 120.300 0.063 0.000 2.352 272 Y HA -0.141 4.409 4.550 0.000 0.000 0.292 272 Y C 2.942 178.912 175.900 0.116 0.000 1.136 272 Y CA 0.875 59.035 58.100 0.100 0.000 1.227 272 Y CB -0.457 38.079 38.460 0.127 0.000 0.991 272 Y HN 0.182 nan 8.280 nan 0.000 0.545 273 T N -0.421 114.268 114.554 0.224 0.000 2.701 273 T HA -0.162 4.188 4.350 0.000 0.000 0.263 273 T C 1.601 176.367 174.700 0.111 0.000 1.040 273 T CA 1.497 63.685 62.100 0.146 0.000 1.147 273 T CB -0.215 68.708 68.868 0.092 0.000 0.865 273 T HN 0.384 nan 8.240 nan 0.000 0.426 274 E N 0.230 120.482 120.200 0.087 0.000 2.085 274 E HA -0.226 4.124 4.350 0.000 0.000 0.194 274 E C 2.101 178.734 176.600 0.054 0.000 0.994 274 E CA 1.341 57.773 56.400 0.053 0.000 0.801 274 E CB -0.248 29.473 29.700 0.036 0.000 0.743 274 E HN 0.562 nan 8.360 nan 0.000 0.453 275 H N 0.016 119.105 119.070 0.031 0.000 2.456 275 H HA -0.011 4.545 4.556 -0.000 0.000 0.296 275 H C 1.347 176.705 175.328 0.050 0.000 1.079 275 H CA 1.388 57.455 56.048 0.032 0.000 1.322 275 H CB 0.122 29.905 29.762 0.035 0.000 1.388 275 H HN 0.124 nan 8.280 nan 0.000 0.538 276 A N -0.004 122.861 122.820 0.075 0.000 2.379 276 A HA 0.174 4.494 4.320 0.000 0.000 0.236 276 A C 0.665 178.247 177.584 -0.003 0.000 1.272 276 A CA 0.032 52.094 52.037 0.043 0.000 0.886 276 A CB -0.220 18.849 19.000 0.116 0.000 0.962 276 A HN 0.465 nan 8.150 nan 0.000 0.504 277 K N -0.440 119.942 120.400 -0.030 0.000 3.071 277 K HA -0.202 4.118 4.320 0.000 0.000 0.262 277 K C 0.020 176.620 176.600 -0.000 0.000 0.977 277 K CA 0.858 57.130 56.287 -0.025 0.000 0.721 277 K CB -1.115 31.358 32.500 -0.045 0.000 1.293 277 K HN 0.644 nan 8.250 nan 0.000 0.475 278 R N -0.095 120.416 120.500 0.019 0.000 2.758 278 R HA 0.330 4.670 4.340 0.000 0.000 0.265 278 R C 0.915 177.228 176.300 0.021 0.000 1.016 278 R CA -0.779 55.335 56.100 0.023 0.000 1.040 278 R CB 0.880 31.202 30.300 0.037 0.000 1.152 278 R HN 0.000 nan 8.270 nan 0.000 0.503 279 K N -0.163 120.248 120.400 0.018 0.000 2.367 279 K HA 0.137 4.457 4.320 0.000 0.000 0.195 279 K C -0.271 176.338 176.600 0.016 0.000 1.060 279 K CA 0.474 56.770 56.287 0.014 0.000 1.022 279 K CB 1.106 33.612 32.500 0.009 0.000 0.894 279 K HN 0.451 nan 8.250 nan 0.000 0.540 280 T N 1.887 116.453 114.554 0.020 0.000 2.749 280 T HA 0.233 4.583 4.350 0.000 0.000 0.287 280 T C -0.185 174.529 174.700 0.024 0.000 0.970 280 T CA -0.460 61.651 62.100 0.019 0.000 0.980 280 T CB 2.040 70.918 68.868 0.017 0.000 0.924 280 T HN -0.247 nan 8.240 nan 0.000 0.456 281 V N 5.351 125.277 119.914 0.020 0.000 2.470 281 V HA 0.264 4.384 4.120 0.000 0.000 0.276 281 V C 1.185 177.283 176.094 0.007 0.000 1.040 281 V CA -0.456 61.857 62.300 0.021 0.000 1.008 281 V CB 0.213 32.044 31.823 0.013 0.000 0.990 281 V HN 1.086 nan 8.190 nan 0.000 0.477 282 T N 2.377 116.934 114.554 0.005 0.000 2.912 282 T HA 0.614 4.964 4.350 0.000 0.000 0.280 282 T C 1.248 175.916 174.700 -0.054 0.000 0.989 282 T CA -0.099 61.992 62.100 -0.014 0.000 0.995 282 T CB 1.798 70.660 68.868 -0.009 0.000 1.077 282 T HN 0.634 nan 8.240 nan 0.000 0.531 283 A N 0.638 123.424 122.820 -0.056 0.000 1.969 283 A HA 0.026 4.346 4.320 0.000 0.000 0.218 283 A C 2.289 179.767 177.584 -0.176 0.000 1.169 283 A CA 0.970 52.953 52.037 -0.091 0.000 0.635 283 A CB -0.863 18.141 19.000 0.007 0.000 0.810 283 A HN 0.732 nan 8.150 nan 0.000 0.445 284 M N 0.274 119.742 119.600 -0.220 0.000 2.159 284 M HA -0.110 4.370 4.480 0.000 0.000 0.263 284 M C 1.354 177.286 176.300 -0.614 0.000 1.063 284 M CA 1.228 56.218 55.300 -0.516 0.000 1.110 284 M CB -1.424 30.915 32.600 -0.435 0.000 1.374 284 M HN 0.361 nan 8.290 nan 0.000 0.411 285 D N 0.024 120.283 120.400 -0.235 0.000 2.104 285 D HA -0.116 4.524 4.640 0.000 0.000 0.194 285 D C 2.247 178.501 176.300 -0.077 0.000 0.994 285 D CA 1.202 55.162 54.000 -0.066 0.000 0.830 285 D CB -0.298 40.536 40.800 0.057 0.000 0.959 285 D HN 0.179 nan 8.370 nan 0.000 0.452 286 V N 0.777 120.623 119.914 -0.113 0.000 2.358 286 V HA -0.178 3.943 4.120 0.000 0.000 0.246 286 V C 2.679 178.696 176.094 -0.127 0.000 1.047 286 V CA 0.886 63.125 62.300 -0.102 0.000 1.035 286 V CB -0.386 31.352 31.823 -0.142 0.000 0.658 286 V HN 0.044 nan 8.190 nan 0.000 0.452 287 V N -0.869 118.911 119.914 -0.223 0.000 2.343 287 V HA -0.288 3.832 4.120 0.000 0.000 0.247 287 V C 2.139 178.152 176.094 -0.134 0.000 1.051 287 V CA 2.157 64.339 62.300 -0.198 0.000 1.036 287 V CB -0.716 30.945 31.823 -0.270 0.000 0.654 287 V HN 0.584 nan 8.190 nan 0.000 0.451 288 Y N -0.136 120.077 120.300 -0.144 0.000 2.314 288 Y HA -0.101 4.449 4.550 -0.000 0.000 0.293 288 Y C 2.514 178.373 175.900 -0.067 0.000 1.129 288 Y CA 0.604 58.558 58.100 -0.243 0.000 1.201 288 Y CB -0.347 37.673 38.460 -0.733 0.000 0.999 288 Y HN 0.248 nan 8.280 nan 0.000 0.541 289 A N 0.383 123.300 122.820 0.162 0.000 1.930 289 A HA -0.136 4.185 4.320 0.000 0.000 0.217 289 A C 2.136 179.775 177.584 0.091 0.000 1.175 289 A CA 1.239 53.403 52.037 0.212 0.000 0.627 289 A CB -0.940 18.145 19.000 0.141 0.000 0.815 289 A HN 0.462 nan 8.150 nan 0.000 0.443 290 L N -0.785 120.463 121.223 0.042 0.000 2.056 290 L HA -0.177 4.164 4.340 0.000 0.000 0.207 290 L C 2.634 179.541 176.870 0.061 0.000 1.078 290 L CA 1.734 56.592 54.840 0.030 0.000 0.749 290 L CB -0.393 41.682 42.059 0.027 0.000 0.901 290 L HN 0.398 nan 8.230 nan 0.000 0.433 291 K N 0.144 120.598 120.400 0.089 0.000 2.032 291 K HA -0.190 4.130 4.320 0.000 0.000 0.209 291 K C 2.320 178.971 176.600 0.085 0.000 1.048 291 K CA 1.332 57.677 56.287 0.096 0.000 0.927 291 K CB -0.004 32.571 32.500 0.125 0.000 0.712 291 K HN 0.196 nan 8.250 nan 0.000 0.441 292 R N 0.441 121.005 120.500 0.107 0.000 2.119 292 R HA -0.197 4.143 4.340 0.000 0.000 0.246 292 R C 2.124 178.455 176.300 0.052 0.000 1.146 292 R CA 1.769 57.925 56.100 0.092 0.000 0.962 292 R CB -0.288 30.088 30.300 0.126 0.000 0.863 292 R HN 0.428 nan 8.270 nan 0.000 0.442 293 Q N -0.611 119.213 119.800 0.040 0.000 2.482 293 Q HA 0.049 4.389 4.340 0.000 0.000 0.209 293 Q C 0.683 176.704 176.000 0.035 0.000 0.961 293 Q CA 0.457 56.270 55.803 0.016 0.000 0.945 293 Q CB 0.625 29.346 28.738 -0.028 0.000 1.012 293 Q HN 0.609 nan 8.270 nan 0.000 0.515 294 G N 1.879 110.705 108.800 0.044 0.000 2.160 294 G HA2 -0.260 3.701 3.960 0.000 0.000 0.251 294 G HA3 -0.260 3.701 3.960 0.000 0.000 0.251 294 G C 0.101 175.032 174.900 0.051 0.000 1.008 294 G CA -0.080 45.046 45.100 0.044 0.000 0.724 294 G HN 0.186 nan 8.290 nan 0.000 0.514 295 R N 0.852 121.389 120.500 0.062 0.000 3.026 295 R HA 0.234 4.574 4.340 0.000 0.000 0.317 295 R C 0.278 176.613 176.300 0.058 0.000 1.278 295 R CA -0.199 55.947 56.100 0.075 0.000 1.407 295 R CB -0.167 30.220 30.300 0.145 0.000 1.368 295 R HN 0.263 nan 8.270 nan 0.000 0.612 296 T N 1.993 116.571 114.554 0.039 0.000 2.891 296 T HA -0.024 4.326 4.350 0.000 0.000 0.296 296 T C 0.206 174.923 174.700 0.028 0.000 1.025 296 T CA 0.461 62.590 62.100 0.049 0.000 1.149 296 T CB 0.391 69.285 68.868 0.043 0.000 1.007 296 T HN 0.147 nan 8.240 nan 0.000 0.528 297 L N 4.913 126.200 121.223 0.106 0.000 2.341 297 L HA 0.526 4.866 4.340 0.000 0.000 0.278 297 L C -1.423 175.647 176.870 0.334 0.000 1.005 297 L CA -0.761 54.169 54.840 0.149 0.000 0.818 297 L CB 0.906 43.048 42.059 0.138 0.000 1.259 297 L HN 0.462 nan 8.230 nan 0.000 0.418 298 Y N 3.671 124.038 120.300 0.112 0.000 2.342 298 Y HA 0.636 5.187 4.550 0.001 0.000 0.334 298 Y C 1.176 177.130 175.900 0.090 0.000 1.067 298 Y CA -1.024 57.126 58.100 0.083 0.000 1.128 298 Y CB 1.897 40.383 38.460 0.043 0.000 1.200 298 Y HN 0.740 nan 8.280 nan 0.000 0.464 299 G N 1.514 110.408 108.800 0.157 0.000 2.192 299 G HA2 -0.228 3.732 3.960 0.000 0.000 0.193 299 G HA3 -0.228 3.732 3.960 0.000 0.000 0.193 299 G C -0.063 174.620 174.900 -0.362 0.000 0.999 299 G CA -0.316 44.721 45.100 -0.105 0.000 0.659 299 G HN 0.511 nan 8.290 nan 0.000 0.503 300 F N 0.401 120.354 119.950 0.006 0.000 2.817 300 F HA 0.489 5.016 4.527 0.000 0.000 0.319 300 F C 1.579 177.348 175.800 -0.051 0.000 1.136 300 F CA 0.537 58.524 58.000 -0.021 0.000 1.177 300 F CB 1.599 40.586 39.000 -0.021 0.000 1.088 300 F HN 0.756 nan 8.300 nan 0.000 0.520 301 G N 0.044 108.886 108.800 0.070 0.000 2.175 301 G HA2 0.189 4.149 3.960 0.000 0.000 0.182 301 G HA3 0.189 4.149 3.960 0.000 0.000 0.182 301 G C 0.218 175.113 174.900 -0.008 0.000 1.003 301 G CA -0.315 44.791 45.100 0.010 0.000 0.666 301 G HN 0.838 nan 8.290 nan 0.000 0.506 302 G N 0.000 108.815 108.800 0.026 0.000 5.446 302 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 302 G CA 0.000 45.120 45.100 0.034 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925