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 1f66_1_F DATA FIRST_RESID 217 DATA SEQUENCE RHRKVLRDNI QGITKPAIRR LARRGGVKRI SGLIYEETRG VLKVFLENVI DATA SEQUENCE RDAVTYTEHA KRKTVTAMDV VYALKRQGRT LYGFGG 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 217 R HA 0.000 nan 4.340 nan 0.000 0.208 217 R C 0.000 176.248 176.300 -0.086 0.000 0.893 217 R CA 0.000 56.006 56.100 -0.157 0.000 0.921 217 R CB 0.000 30.242 30.300 -0.096 0.000 0.687 218 H N -1.178 117.893 119.070 0.002 0.000 4.162 218 H HA 0.586 5.144 4.556 0.003 0.000 0.374 218 H C 0.811 176.140 175.328 0.002 0.000 1.389 218 H CA -0.414 55.635 56.048 0.002 0.000 1.108 218 H CB 0.336 30.100 29.762 0.002 0.000 0.909 218 H HN -0.031 nan 8.280 nan 0.000 0.731 219 R N -1.967 118.701 120.500 0.280 0.000 2.936 219 R HA 0.557 4.899 4.340 0.004 0.000 0.095 219 R C -1.180 175.135 176.300 0.025 0.000 0.565 219 R CA -1.065 55.099 56.100 0.107 0.000 0.363 219 R CB -0.137 30.195 30.300 0.053 0.000 0.398 219 R HN 0.352 nan 8.270 nan 0.000 0.321 220 K N 0.614 121.009 120.400 -0.008 0.000 4.950 220 K HA -0.043 4.279 4.320 0.004 0.000 0.899 220 K C -1.727 174.872 176.600 -0.001 0.000 2.003 220 K CA 0.279 56.553 56.287 -0.020 0.000 1.492 220 K CB -0.563 31.910 32.500 -0.044 0.000 2.919 220 K HN 0.430 nan 8.250 nan 0.000 0.166 221 V N 6.266 126.179 119.914 -0.002 0.000 2.432 221 V HA 0.397 4.519 4.120 0.004 0.000 0.275 221 V C 0.698 176.793 176.094 0.001 0.000 1.043 221 V CA -0.696 61.606 62.300 0.003 0.000 0.925 221 V CB 1.060 32.885 31.823 0.003 0.000 0.985 221 V HN 0.509 nan 8.190 nan 0.000 0.466 222 L N 7.130 128.355 121.223 0.004 0.000 2.281 222 L HA 0.579 4.921 4.340 0.004 0.000 0.285 222 L C 0.328 177.201 176.870 0.005 0.000 1.074 222 L CA -0.014 54.829 54.840 0.004 0.000 0.817 222 L CB 0.295 42.358 42.059 0.007 0.000 1.168 222 L HN 0.606 nan 8.230 nan 0.000 0.434 223 R N 1.869 122.371 120.500 0.004 0.000 2.698 223 R HA 0.252 4.595 4.340 0.004 0.000 0.275 223 R C -0.759 175.543 176.300 0.005 0.000 1.001 223 R CA -1.087 55.015 56.100 0.004 0.000 0.896 223 R CB 1.656 31.958 30.300 0.003 0.000 1.218 223 R HN 0.492 nan 8.270 nan 0.000 0.462 224 D N 0.772 121.175 120.400 0.007 0.000 2.811 224 D HA -0.179 4.463 4.640 0.004 0.000 0.231 224 D C 0.352 176.657 176.300 0.008 0.000 1.157 224 D CA 0.792 54.797 54.000 0.008 0.000 0.716 224 D CB -0.571 40.232 40.800 0.005 0.000 1.077 224 D HN 0.532 nan 8.370 nan 0.000 0.428 225 N N -0.307 118.398 118.700 0.009 0.000 2.550 225 N HA -0.097 4.645 4.740 0.004 0.000 0.186 225 N C 1.770 177.288 175.510 0.014 0.000 1.110 225 N CA 0.253 53.309 53.050 0.010 0.000 0.912 225 N CB 0.092 38.585 38.487 0.010 0.000 0.968 225 N HN 0.432 nan 8.380 nan 0.000 0.448 226 I N 1.644 122.224 120.570 0.017 0.000 2.614 226 I HA -0.161 4.011 4.170 0.004 0.000 0.258 226 I C 1.691 177.820 176.117 0.020 0.000 1.189 226 I CA 1.179 62.492 61.300 0.022 0.000 1.462 226 I CB -0.095 37.920 38.000 0.026 0.000 1.092 226 I HN -0.029 nan 8.210 nan 0.000 0.442 227 Q N 0.138 119.946 119.800 0.013 0.000 2.482 227 Q HA 0.099 4.441 4.340 0.004 0.000 0.209 227 Q C 1.984 177.986 176.000 0.003 0.000 0.961 227 Q CA 0.864 56.672 55.803 0.008 0.000 0.945 227 Q CB -0.396 28.343 28.738 0.002 0.000 1.012 227 Q HN 0.618 nan 8.270 nan 0.000 0.515 228 G N 0.277 109.081 108.800 0.007 0.000 2.572 228 G HA2 -0.042 3.920 3.960 0.004 0.000 0.216 228 G HA3 -0.042 3.920 3.960 0.004 0.000 0.216 228 G C 0.699 175.603 174.900 0.007 0.000 1.133 228 G CA -0.134 44.968 45.100 0.004 0.000 0.791 228 G HN 0.162 nan 8.290 nan 0.000 0.538 229 I N 3.335 123.913 120.570 0.015 0.000 2.260 229 I HA 0.164 4.336 4.170 0.004 0.000 0.297 229 I C 1.118 177.245 176.117 0.016 0.000 1.143 229 I CA -0.938 60.375 61.300 0.021 0.000 1.271 229 I CB -0.750 37.269 38.000 0.032 0.000 1.461 229 I HN -0.011 nan 8.210 nan 0.000 0.530 230 T N 1.752 116.305 114.554 -0.000 0.000 2.828 230 T HA 0.176 4.528 4.350 0.004 0.000 0.290 230 T C 1.302 175.973 174.700 -0.049 0.000 1.019 230 T CA -0.524 61.558 62.100 -0.031 0.000 1.031 230 T CB 1.646 70.491 68.868 -0.039 0.000 1.001 230 T HN 0.622 nan 8.240 nan 0.000 0.531 231 K N 1.042 121.347 120.400 -0.158 0.000 2.074 231 K HA -0.087 4.235 4.320 0.004 0.000 0.209 231 K C -0.858 175.663 176.600 -0.130 0.000 1.048 231 K CA 1.503 57.585 56.287 -0.341 0.000 0.926 231 K CB -1.226 30.891 32.500 -0.640 0.000 0.713 231 K HN 0.449 nan 8.250 nan 0.000 0.444 232 P HA -0.096 nan 4.420 nan 0.000 0.217 232 P C 0.898 178.206 177.300 0.013 0.000 1.150 232 P CA 1.752 64.837 63.100 -0.025 0.000 0.832 232 P CB -0.043 31.639 31.700 -0.030 0.000 0.787 233 A N -0.831 121.996 122.820 0.011 0.000 1.930 233 A HA -0.154 4.168 4.320 0.004 0.000 0.217 233 A C 2.152 179.765 177.584 0.048 0.000 1.175 233 A CA 1.361 53.413 52.037 0.024 0.000 0.627 233 A CB -1.591 17.419 19.000 0.018 0.000 0.815 233 A HN 0.123 nan 8.150 nan 0.000 0.443 234 I N -0.938 119.685 120.570 0.088 0.000 2.353 234 I HA -0.189 3.983 4.170 0.004 0.000 0.248 234 I C 2.613 178.805 176.117 0.125 0.000 1.119 234 I CA 1.415 62.791 61.300 0.127 0.000 1.417 234 I CB -0.201 37.950 38.000 0.253 0.000 1.078 234 I HN 0.380 nan 8.210 nan 0.000 0.421 235 R N 1.211 121.805 120.500 0.156 0.000 2.092 235 R HA -0.120 4.222 4.340 0.004 0.000 0.231 235 R C 2.386 178.721 176.300 0.058 0.000 1.119 235 R CA 1.215 57.389 56.100 0.124 0.000 0.970 235 R CB -0.097 30.284 30.300 0.136 0.000 0.864 235 R HN 0.244 nan 8.270 nan 0.000 0.440 236 R N 0.362 120.888 120.500 0.043 0.000 2.073 236 R HA -0.102 4.240 4.340 0.004 0.000 0.234 236 R C 2.435 178.744 176.300 0.016 0.000 1.134 236 R CA 1.687 57.802 56.100 0.024 0.000 0.952 236 R CB -0.434 29.877 30.300 0.018 0.000 0.850 236 R HN 0.261 nan 8.270 nan 0.000 0.433 237 L N 0.085 121.318 121.223 0.015 0.000 2.046 237 L HA -0.177 4.165 4.340 0.004 0.000 0.208 237 L C 2.682 179.548 176.870 -0.006 0.000 1.077 237 L CA 1.329 56.169 54.840 -0.000 0.000 0.747 237 L CB -0.551 41.505 42.059 -0.005 0.000 0.896 237 L HN 0.257 nan 8.230 nan 0.000 0.432 238 A N -0.421 122.399 122.820 0.001 0.000 1.930 238 A HA -0.152 4.170 4.320 0.004 0.000 0.217 238 A C 2.352 179.933 177.584 -0.006 0.000 1.175 238 A CA 1.081 53.111 52.037 -0.010 0.000 0.627 238 A CB -0.328 18.664 19.000 -0.012 0.000 0.815 238 A HN 0.223 nan 8.150 nan 0.000 0.443 239 R N -0.376 120.126 120.500 0.004 0.000 2.081 239 R HA -0.107 4.235 4.340 0.004 0.000 0.235 239 R C 2.244 178.543 176.300 -0.001 0.000 1.131 239 R CA 1.650 57.752 56.100 0.003 0.000 0.960 239 R CB -0.770 29.536 30.300 0.009 0.000 0.856 239 R HN 0.685 nan 8.270 nan 0.000 0.436 240 R N 0.194 120.693 120.500 -0.003 0.000 2.115 240 R HA -0.057 4.285 4.340 0.004 0.000 0.230 240 R C 1.728 178.022 176.300 -0.010 0.000 1.111 240 R CA 1.478 57.575 56.100 -0.005 0.000 0.976 240 R CB -0.351 29.946 30.300 -0.005 0.000 0.870 240 R HN 0.267 nan 8.270 nan 0.000 0.445 241 G N -1.184 107.608 108.800 -0.014 0.000 3.124 241 G HA2 0.167 4.129 3.960 0.004 0.000 0.212 241 G HA3 0.167 4.129 3.960 0.004 0.000 0.212 241 G C 0.741 175.631 174.900 -0.017 0.000 1.181 241 G CA 0.264 45.352 45.100 -0.020 0.000 0.803 241 G HN 0.528 nan 8.290 nan 0.000 0.529 242 G N -1.123 107.670 108.800 -0.012 0.000 2.148 242 G HA2 -0.260 3.702 3.960 0.004 0.000 0.254 242 G HA3 -0.260 3.702 3.960 0.004 0.000 0.254 242 G C 0.277 175.170 174.900 -0.011 0.000 0.981 242 G CA 0.166 45.260 45.100 -0.010 0.000 0.670 242 G HN 0.703 nan 8.290 nan 0.000 0.528 243 V N 0.696 120.602 119.914 -0.013 0.000 2.530 243 V HA 0.375 4.497 4.120 0.004 0.000 0.282 243 V C 1.523 177.612 176.094 -0.008 0.000 1.048 243 V CA 0.916 63.207 62.300 -0.015 0.000 0.997 243 V CB 1.573 33.382 31.823 -0.023 0.000 0.987 243 V HN 0.415 nan 8.190 nan 0.000 0.477 244 K N 4.055 124.450 120.400 -0.008 0.000 2.202 244 K HA 0.210 4.532 4.320 0.004 0.000 0.201 244 K C 0.959 177.559 176.600 -0.000 0.000 1.051 244 K CA 0.359 56.644 56.287 -0.003 0.000 0.977 244 K CB 0.393 32.892 32.500 -0.003 0.000 0.792 244 K HN 0.583 nan 8.250 nan 0.000 0.469 245 R N 0.750 121.247 120.500 -0.006 0.000 2.628 245 R HA 0.432 4.774 4.340 0.004 0.000 0.288 245 R C -1.474 174.815 176.300 -0.018 0.000 0.980 245 R CA -0.530 55.568 56.100 -0.004 0.000 0.891 245 R CB 1.468 31.766 30.300 -0.003 0.000 1.188 245 R HN 0.056 nan 8.270 nan 0.000 0.450 246 I N 2.834 123.395 120.570 -0.015 0.000 2.410 246 I HA 0.190 4.362 4.170 0.004 0.000 0.286 246 I C 0.400 176.480 176.117 -0.062 0.000 1.009 246 I CA -0.631 60.631 61.300 -0.063 0.000 1.111 246 I CB 1.970 39.923 38.000 -0.077 0.000 1.262 246 I HN 0.613 nan 8.210 nan 0.000 0.443 247 S N 4.056 119.702 115.700 -0.090 0.000 2.584 247 S HA 0.190 4.663 4.470 0.004 0.000 0.270 247 S C 1.458 176.016 174.600 -0.069 0.000 1.346 247 S CA 0.146 58.312 58.200 -0.057 0.000 1.018 247 S CB 1.466 64.634 63.200 -0.053 0.000 0.899 247 S HN 0.837 nan 8.310 nan 0.000 0.542 248 G N 1.187 110.003 108.800 0.026 0.000 2.462 248 G HA2 -0.085 3.877 3.960 0.004 0.000 0.220 248 G HA3 -0.085 3.877 3.960 0.004 0.000 0.220 248 G C 1.163 176.115 174.900 0.087 0.000 1.121 248 G CA 0.754 45.925 45.100 0.119 0.000 0.758 248 G HN 0.716 nan 8.290 nan 0.000 0.559 249 L N 0.480 121.700 121.223 -0.006 0.000 2.492 249 L HA 0.123 4.465 4.340 0.004 0.000 0.223 249 L C 2.416 179.231 176.870 -0.092 0.000 1.132 249 L CA -0.347 54.484 54.840 -0.014 0.000 0.850 249 L CB -0.178 41.870 42.059 -0.017 0.000 0.966 249 L HN 0.065 nan 8.230 nan 0.000 0.454 250 I N -0.217 120.201 120.570 -0.254 0.000 2.208 250 I HA -0.296 3.876 4.170 0.004 0.000 0.245 250 I C 2.511 178.437 176.117 -0.318 0.000 1.097 250 I CA 1.873 62.973 61.300 -0.333 0.000 1.363 250 I CB -0.883 36.839 38.000 -0.463 0.000 1.051 250 I HN 0.231 nan 8.210 nan 0.000 0.413 251 Y N 1.023 121.320 120.300 -0.005 0.000 2.128 251 Y HA -0.189 4.364 4.550 0.004 0.000 0.284 251 Y C 2.579 178.478 175.900 -0.002 0.000 1.154 251 Y CA 1.027 59.124 58.100 -0.004 0.000 1.149 251 Y CB -0.815 37.643 38.460 -0.004 0.000 0.976 251 Y HN 0.140 nan 8.280 nan 0.000 0.505 252 E N 0.207 120.486 120.200 0.131 0.000 2.208 252 E HA -0.171 4.181 4.350 0.004 0.000 0.193 252 E C 2.022 178.644 176.600 0.037 0.000 0.988 252 E CA 0.917 57.363 56.400 0.077 0.000 0.828 252 E CB -0.057 29.679 29.700 0.061 0.000 0.763 252 E HN 0.529 nan 8.360 nan 0.000 0.478 253 E N 0.131 120.336 120.200 0.008 0.000 2.046 253 E HA -0.090 4.263 4.350 0.004 0.000 0.190 253 E C 1.890 178.487 176.600 -0.005 0.000 0.982 253 E CA 1.597 57.992 56.400 -0.008 0.000 0.800 253 E CB -0.130 29.550 29.700 -0.033 0.000 0.756 253 E HN 0.043 nan 8.360 nan 0.000 0.449 254 T N 0.427 114.973 114.554 -0.013 0.000 2.720 254 T HA -0.138 4.215 4.350 0.004 0.000 0.268 254 T C 1.804 176.515 174.700 0.018 0.000 1.037 254 T CA 1.444 63.540 62.100 -0.007 0.000 1.144 254 T CB -0.211 68.652 68.868 -0.008 0.000 0.864 254 T HN 0.164 nan 8.240 nan 0.000 0.444 255 R N 0.333 120.856 120.500 0.038 0.000 2.081 255 R HA -0.035 4.307 4.340 0.004 0.000 0.235 255 R C 2.899 179.222 176.300 0.038 0.000 1.131 255 R CA 1.346 57.471 56.100 0.043 0.000 0.960 255 R CB -0.691 29.639 30.300 0.050 0.000 0.856 255 R HN 0.443 nan 8.270 nan 0.000 0.436 256 G N 0.214 109.033 108.800 0.032 0.000 2.402 256 G HA2 -0.195 3.767 3.960 0.004 0.000 0.216 256 G HA3 -0.195 3.767 3.960 0.004 0.000 0.216 256 G C 1.444 176.367 174.900 0.039 0.000 1.162 256 G CA 0.565 45.684 45.100 0.032 0.000 0.777 256 G HN 0.129 nan 8.290 nan 0.000 0.539 257 V N 0.637 120.570 119.914 0.032 0.000 2.427 257 V HA -0.101 4.022 4.120 0.004 0.000 0.248 257 V C 2.654 178.790 176.094 0.070 0.000 1.051 257 V CA 1.524 63.848 62.300 0.040 0.000 1.048 257 V CB -0.290 31.539 31.823 0.009 0.000 0.666 257 V HN 0.355 nan 8.190 nan 0.000 0.456 258 L N 0.127 121.381 121.223 0.053 0.000 2.093 258 L HA -0.123 4.219 4.340 0.004 0.000 0.208 258 L C 2.325 179.279 176.870 0.141 0.000 1.085 258 L CA 1.957 56.849 54.840 0.087 0.000 0.755 258 L CB -0.796 41.293 42.059 0.048 0.000 0.904 258 L HN 0.176 nan 8.230 nan 0.000 0.435 259 K N -1.058 119.397 120.400 0.092 0.000 2.057 259 K HA -0.134 4.188 4.320 0.004 0.000 0.207 259 K C 1.941 178.590 176.600 0.081 0.000 1.049 259 K CA 1.734 58.067 56.287 0.076 0.000 0.931 259 K CB -0.134 32.396 32.500 0.050 0.000 0.714 259 K HN 0.292 nan 8.250 nan 0.000 0.440 260 V N 1.003 120.970 119.914 0.088 0.000 2.295 260 V HA -0.247 3.875 4.120 0.004 0.000 0.246 260 V C 1.997 178.149 176.094 0.097 0.000 1.049 260 V CA 1.842 64.188 62.300 0.076 0.000 1.024 260 V CB -0.542 31.325 31.823 0.074 0.000 0.648 260 V HN 0.296 nan 8.190 nan 0.000 0.447 261 F N 0.343 120.293 119.950 0.000 0.000 2.065 261 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 261 F C 2.096 177.896 175.800 -0.000 0.000 1.112 261 F CA 1.888 59.888 58.000 -0.000 0.000 1.212 261 F CB -0.272 38.727 39.000 -0.002 0.000 0.975 261 F HN 0.018 nan 8.300 nan 0.000 0.476 262 L N -0.074 121.224 121.223 0.125 0.000 2.083 262 L HA -0.204 4.138 4.340 0.004 0.000 0.209 262 L C 2.443 179.271 176.870 -0.070 0.000 1.083 262 L CA 1.591 56.433 54.840 0.003 0.000 0.752 262 L CB -0.661 41.456 42.059 0.097 0.000 0.899 262 L HN 0.213 nan 8.230 nan 0.000 0.433 263 E N -0.047 120.133 120.200 -0.034 0.000 2.058 263 E HA -0.223 4.129 4.350 0.004 0.000 0.194 263 E C 1.943 178.496 176.600 -0.078 0.000 0.997 263 E CA 1.375 57.752 56.400 -0.038 0.000 0.801 263 E CB 0.083 29.775 29.700 -0.014 0.000 0.746 263 E HN 0.434 nan 8.360 nan 0.000 0.450 264 N N -0.101 118.529 118.700 -0.116 0.000 2.120 264 N HA -0.133 4.609 4.740 0.004 0.000 0.188 264 N C 1.831 177.232 175.510 -0.181 0.000 1.024 264 N CA 0.944 53.910 53.050 -0.139 0.000 0.852 264 N CB -0.304 38.096 38.487 -0.146 0.000 1.003 264 N HN 0.037 nan 8.380 nan 0.000 0.424 265 V N 1.346 121.087 119.914 -0.289 0.000 2.323 265 V HA -0.079 4.043 4.120 0.004 0.000 0.244 265 V C 2.240 178.262 176.094 -0.120 0.000 1.041 265 V CA 0.965 63.114 62.300 -0.251 0.000 1.025 265 V CB -0.346 31.250 31.823 -0.380 0.000 0.656 265 V HN 0.169 nan 8.190 nan 0.000 0.451 266 I N -0.066 120.444 120.570 -0.100 0.000 2.361 266 I HA -0.246 3.926 4.170 0.004 0.000 0.251 266 I C 2.714 178.813 176.117 -0.030 0.000 1.133 266 I CA 1.578 62.850 61.300 -0.047 0.000 1.413 266 I CB -0.365 37.615 38.000 -0.033 0.000 1.073 266 I HN 0.228 nan 8.210 nan 0.000 0.424 267 R N 0.935 121.409 120.500 -0.044 0.000 2.073 267 R HA -0.207 4.135 4.340 0.004 0.000 0.234 267 R C 1.780 178.057 176.300 -0.037 0.000 1.134 267 R CA 2.099 58.175 56.100 -0.038 0.000 0.952 267 R CB -0.169 30.104 30.300 -0.046 0.000 0.850 267 R HN 0.281 nan 8.270 nan 0.000 0.433 268 D N 0.196 120.576 120.400 -0.032 0.000 2.123 268 D HA -0.076 4.566 4.640 0.004 0.000 0.200 268 D C 1.766 178.114 176.300 0.080 0.000 0.976 268 D CA 1.413 55.403 54.000 -0.017 0.000 0.831 268 D CB -0.279 40.542 40.800 0.036 0.000 0.974 268 D HN 0.393 nan 8.370 nan 0.000 0.469 269 A N 0.696 123.580 122.820 0.108 0.000 1.877 269 A HA -0.149 4.174 4.320 0.004 0.000 0.216 269 A C 2.492 180.162 177.584 0.143 0.000 1.186 269 A CA 1.293 53.436 52.037 0.176 0.000 0.620 269 A CB -0.790 18.253 19.000 0.072 0.000 0.822 269 A HN 0.150 nan 8.150 nan 0.000 0.443 270 V N -0.179 119.771 119.914 0.060 0.000 2.490 270 V HA -0.207 3.915 4.120 0.004 0.000 0.250 270 V C 2.682 178.795 176.094 0.031 0.000 1.061 270 V CA 2.329 64.654 62.300 0.043 0.000 1.064 270 V CB -1.210 30.622 31.823 0.016 0.000 0.670 270 V HN 0.619 nan 8.190 nan 0.000 0.461 271 T N -0.782 113.760 114.554 -0.021 0.000 2.708 271 T HA -0.203 4.150 4.350 0.004 0.000 0.266 271 T C 1.768 176.423 174.700 -0.074 0.000 1.037 271 T CA 1.865 63.912 62.100 -0.089 0.000 1.146 271 T CB -0.369 68.378 68.868 -0.201 0.000 0.865 271 T HN 0.462 nan 8.240 nan 0.000 0.435 272 Y N 1.936 122.276 120.300 0.067 0.000 2.165 272 Y HA -0.171 4.380 4.550 0.001 0.000 0.286 272 Y C 2.993 178.970 175.900 0.128 0.000 1.155 272 Y CA 1.171 59.337 58.100 0.110 0.000 1.164 272 Y CB -1.369 37.170 38.460 0.132 0.000 0.978 272 Y HN 0.187 nan 8.280 nan 0.000 0.513 273 T N -0.193 114.501 114.554 0.232 0.000 2.652 273 T HA -0.221 4.131 4.350 0.004 0.000 0.267 273 T C 1.702 176.464 174.700 0.102 0.000 1.039 273 T CA 1.850 64.037 62.100 0.144 0.000 1.153 273 T CB -0.335 68.589 68.868 0.094 0.000 0.863 273 T HN 0.424 nan 8.240 nan 0.000 0.428 274 E N -0.034 120.214 120.200 0.080 0.000 2.077 274 E HA -0.201 4.152 4.350 0.004 0.000 0.193 274 E C 2.165 178.793 176.600 0.046 0.000 0.989 274 E CA 1.244 57.673 56.400 0.047 0.000 0.800 274 E CB -0.266 29.453 29.700 0.032 0.000 0.746 274 E HN 0.580 nan 8.360 nan 0.000 0.452 275 H N 0.511 119.590 119.070 0.014 0.000 2.426 275 H HA -0.081 4.479 4.556 0.006 0.000 0.298 275 H C 1.485 176.835 175.328 0.036 0.000 1.107 275 H CA 1.728 57.785 56.048 0.014 0.000 1.298 275 H CB -0.001 29.767 29.762 0.010 0.000 1.377 275 H HN 0.131 nan 8.280 nan 0.000 0.519 276 A N -0.114 122.703 122.820 -0.006 0.000 2.278 276 A HA 0.158 4.481 4.320 0.004 0.000 0.212 276 A C 0.726 178.284 177.584 -0.043 0.000 1.213 276 A CA 0.324 52.343 52.037 -0.030 0.000 0.840 276 A CB -0.227 18.831 19.000 0.097 0.000 0.866 276 A HN 0.515 nan 8.150 nan 0.000 0.489 277 K N -0.782 119.587 120.400 -0.051 0.000 3.077 277 K HA -0.187 4.135 4.320 0.004 0.000 0.264 277 K C 0.090 176.686 176.600 -0.007 0.000 1.008 277 K CA 0.866 57.133 56.287 -0.034 0.000 0.740 277 K CB -1.205 31.263 32.500 -0.053 0.000 1.273 277 K HN 0.647 nan 8.250 nan 0.000 0.477 278 R N -0.071 120.437 120.500 0.013 0.000 2.782 278 R HA 0.357 4.699 4.340 0.004 0.000 0.258 278 R C 0.787 177.099 176.300 0.020 0.000 1.055 278 R CA -0.764 55.348 56.100 0.020 0.000 1.065 278 R CB 0.808 31.128 30.300 0.034 0.000 1.172 278 R HN 0.010 nan 8.270 nan 0.000 0.510 279 K N -0.286 120.124 120.400 0.017 0.000 2.373 279 K HA 0.154 4.476 4.320 0.004 0.000 0.200 279 K C -0.421 176.190 176.600 0.018 0.000 1.054 279 K CA 0.318 56.614 56.287 0.015 0.000 1.065 279 K CB 1.296 33.802 32.500 0.010 0.000 0.886 279 K HN 0.438 nan 8.250 nan 0.000 0.546 280 T N 1.817 116.384 114.554 0.021 0.000 2.749 280 T HA 0.222 4.574 4.350 0.004 0.000 0.287 280 T C -0.123 174.593 174.700 0.026 0.000 0.970 280 T CA -0.459 61.653 62.100 0.021 0.000 0.980 280 T CB 2.008 70.887 68.868 0.018 0.000 0.924 280 T HN -0.242 nan 8.240 nan 0.000 0.456 281 V N 5.416 125.343 119.914 0.022 0.000 2.439 281 V HA 0.239 4.361 4.120 0.004 0.000 0.271 281 V C 1.211 177.310 176.094 0.008 0.000 1.040 281 V CA -0.398 61.916 62.300 0.023 0.000 1.002 281 V CB 0.086 31.917 31.823 0.014 0.000 1.000 281 V HN 1.081 nan 8.190 nan 0.000 0.477 282 T N 2.504 117.063 114.554 0.008 0.000 2.934 282 T HA 0.591 4.943 4.350 0.004 0.000 0.283 282 T C 1.329 175.995 174.700 -0.056 0.000 1.005 282 T CA -0.091 62.000 62.100 -0.014 0.000 1.041 282 T CB 1.831 70.695 68.868 -0.007 0.000 1.042 282 T HN 0.657 nan 8.240 nan 0.000 0.505 283 A N 1.910 124.693 122.820 -0.062 0.000 1.948 283 A HA -0.077 4.245 4.320 0.004 0.000 0.220 283 A C 2.337 179.820 177.584 -0.168 0.000 1.177 283 A CA 1.537 53.510 52.037 -0.107 0.000 0.636 283 A CB -0.921 18.067 19.000 -0.021 0.000 0.815 283 A HN 0.775 nan 8.150 nan 0.000 0.449 284 M N 0.170 119.658 119.600 -0.187 0.000 2.117 284 M HA -0.131 4.351 4.480 0.004 0.000 0.262 284 M C 1.492 177.475 176.300 -0.529 0.000 1.065 284 M CA 1.373 56.417 55.300 -0.425 0.000 1.114 284 M CB -1.540 30.845 32.600 -0.357 0.000 1.361 284 M HN 0.402 nan 8.290 nan 0.000 0.408 285 D N -0.072 120.206 120.400 -0.204 0.000 2.123 285 D HA -0.123 4.519 4.640 0.004 0.000 0.196 285 D C 2.237 178.486 176.300 -0.084 0.000 0.992 285 D CA 1.220 55.183 54.000 -0.062 0.000 0.833 285 D CB -0.290 40.554 40.800 0.074 0.000 0.954 285 D HN 0.198 nan 8.370 nan 0.000 0.455 286 V N 0.859 120.701 119.914 -0.119 0.000 2.358 286 V HA -0.181 3.941 4.120 0.004 0.000 0.246 286 V C 2.698 178.710 176.094 -0.137 0.000 1.047 286 V CA 0.924 63.158 62.300 -0.110 0.000 1.035 286 V CB -0.385 31.347 31.823 -0.151 0.000 0.658 286 V HN 0.046 nan 8.190 nan 0.000 0.452 287 V N -0.959 118.818 119.914 -0.229 0.000 2.407 287 V HA -0.245 3.877 4.120 0.004 0.000 0.248 287 V C 2.251 178.247 176.094 -0.164 0.000 1.055 287 V CA 1.934 64.109 62.300 -0.209 0.000 1.049 287 V CB -0.713 30.958 31.823 -0.254 0.000 0.662 287 V HN 0.541 nan 8.190 nan 0.000 0.455 288 Y N 0.372 120.565 120.300 -0.179 0.000 2.314 288 Y HA 0.046 4.597 4.550 0.002 0.000 0.293 288 Y C 2.455 178.272 175.900 -0.137 0.000 1.129 288 Y CA 0.511 58.446 58.100 -0.275 0.000 1.201 288 Y CB -1.211 36.824 38.460 -0.707 0.000 0.999 288 Y HN 0.194 nan 8.280 nan 0.000 0.541 289 A N 0.083 122.962 122.820 0.099 0.000 1.898 289 A HA -0.105 4.217 4.320 0.004 0.000 0.216 289 A C 2.258 179.883 177.584 0.069 0.000 1.181 289 A CA 1.266 53.417 52.037 0.190 0.000 0.620 289 A CB -1.081 18.019 19.000 0.167 0.000 0.819 289 A HN 0.433 nan 8.150 nan 0.000 0.442 290 L N -0.601 120.630 121.223 0.014 0.000 2.083 290 L HA -0.210 4.132 4.340 0.004 0.000 0.209 290 L C 2.611 179.502 176.870 0.035 0.000 1.083 290 L CA 1.925 56.766 54.840 0.002 0.000 0.752 290 L CB -0.338 41.722 42.059 0.002 0.000 0.899 290 L HN 0.481 nan 8.230 nan 0.000 0.433 291 K N 0.173 120.609 120.400 0.060 0.000 2.025 291 K HA -0.170 4.152 4.320 0.004 0.000 0.207 291 K C 2.326 178.967 176.600 0.070 0.000 1.049 291 K CA 1.075 57.406 56.287 0.073 0.000 0.933 291 K CB -0.028 32.538 32.500 0.110 0.000 0.714 291 K HN 0.083 nan 8.250 nan 0.000 0.438 292 R N 0.530 121.085 120.500 0.092 0.000 2.133 292 R HA -0.163 4.180 4.340 0.004 0.000 0.247 292 R C 1.657 177.986 176.300 0.048 0.000 1.151 292 R CA 1.957 58.106 56.100 0.082 0.000 0.971 292 R CB -0.094 30.282 30.300 0.125 0.000 0.866 292 R HN 0.479 nan 8.270 nan 0.000 0.447 293 Q N -0.550 119.272 119.800 0.035 0.000 2.282 293 Q HA 0.131 4.473 4.340 0.004 0.000 0.205 293 Q C 0.598 176.615 176.000 0.028 0.000 0.915 293 Q CA 0.478 56.291 55.803 0.016 0.000 0.949 293 Q CB 0.846 29.573 28.738 -0.018 0.000 1.035 293 Q HN 0.489 nan 8.270 nan 0.000 0.484 294 G N 2.302 111.122 108.800 0.033 0.000 2.198 294 G HA2 -0.306 3.656 3.960 0.004 0.000 0.260 294 G HA3 -0.306 3.656 3.960 0.004 0.000 0.260 294 G C 0.245 175.166 174.900 0.035 0.000 1.025 294 G CA -0.010 45.109 45.100 0.031 0.000 0.769 294 G HN 0.361 nan 8.290 nan 0.000 0.507 295 R N 0.480 121.005 120.500 0.041 0.000 2.881 295 R HA 0.203 4.545 4.340 0.004 0.000 0.331 295 R C 0.320 176.634 176.300 0.024 0.000 1.207 295 R CA -0.200 55.931 56.100 0.051 0.000 1.265 295 R CB 0.329 30.701 30.300 0.120 0.000 1.351 295 R HN 0.274 nan 8.270 nan 0.000 0.613 296 T N 1.899 116.447 114.554 -0.010 0.000 2.903 296 T HA -0.078 4.275 4.350 0.004 0.000 0.299 296 T C -0.081 174.564 174.700 -0.091 0.000 1.041 296 T CA 0.690 62.764 62.100 -0.043 0.000 1.138 296 T CB 0.328 69.143 68.868 -0.088 0.000 1.040 296 T HN 0.105 nan 8.240 nan 0.000 0.524 297 L N 4.575 125.789 121.223 -0.015 0.000 2.362 297 L HA 0.574 4.917 4.340 0.004 0.000 0.275 297 L C -1.612 175.387 176.870 0.214 0.000 0.998 297 L CA -0.817 54.055 54.840 0.053 0.000 0.820 297 L CB 1.212 43.338 42.059 0.111 0.000 1.270 297 L HN 0.471 nan 8.230 nan 0.000 0.415 298 Y N 3.527 123.897 120.300 0.117 0.000 2.409 298 Y HA 0.692 5.245 4.550 0.006 0.000 0.339 298 Y C 1.080 177.020 175.900 0.066 0.000 1.033 298 Y CA -1.012 57.135 58.100 0.078 0.000 1.094 298 Y CB 2.123 40.604 38.460 0.036 0.000 1.210 298 Y HN 0.725 nan 8.280 nan 0.000 0.456 299 G N 0.893 109.770 108.800 0.130 0.000 2.318 299 G HA2 -0.216 3.747 3.960 0.004 0.000 0.172 299 G HA3 -0.216 3.747 3.960 0.004 0.000 0.172 299 G C 0.056 174.594 174.900 -0.605 0.000 1.002 299 G CA 0.040 44.996 45.100 -0.241 0.000 0.697 299 G HN 0.541 nan 8.290 nan 0.000 0.483 300 F N -0.837 119.123 119.950 0.016 0.000 2.557 300 F HA 0.506 5.036 4.527 0.004 0.000 0.300 300 F C 1.993 177.769 175.800 -0.040 0.000 0.867 300 F CA 0.984 58.974 58.000 -0.017 0.000 1.085 300 F CB 0.504 39.490 39.000 -0.024 0.000 0.907 300 F HN 0.412 nan 8.300 nan 0.000 0.700 301 G N -0.713 108.180 108.800 0.155 0.000 4.253 301 G HA2 0.457 4.419 3.960 0.004 0.000 0.169 301 G HA3 0.457 4.419 3.960 0.004 0.000 0.169 301 G C 0.264 175.230 174.900 0.110 0.000 1.295 301 G CA 0.443 45.577 45.100 0.056 0.000 1.021 301 G HN 0.749 nan 8.290 nan 0.000 0.381 302 G N 0.000 108.895 108.800 0.158 0.000 5.446 302 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 302 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 302 G CA 0.000 45.265 45.100 0.276 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925