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 2wty_1_A DATA FIRST_RESID 212 DATA SEQUENCE SDDQLVSMSV RELNRHLRGF TKDEVIRLKQ KRRTLKNRGY AQSCRYKRVQ DATA SEQUENCE QKHHLENEKT QLIQQVEQLK QEVSRLARER DAYKVKSEKL ANSG 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 212 S HA 0.000 nan 4.470 nan 0.000 0.327 212 S C 0.000 174.573 174.600 -0.045 0.000 1.055 212 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 212 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 213 D N 0.784 121.157 120.400 -0.046 0.000 2.402 213 D HA 0.159 4.799 4.640 0.000 0.000 0.216 213 D C 0.539 176.803 176.300 -0.060 0.000 1.128 213 D CA 0.064 54.031 54.000 -0.055 0.000 0.833 213 D CB 0.533 41.303 40.800 -0.050 0.000 0.971 213 D HN 0.390 nan 8.370 nan 0.000 0.503 214 D N -0.056 120.311 120.400 -0.056 0.000 2.380 214 D HA 0.007 4.647 4.640 0.000 0.000 0.212 214 D C 2.194 178.458 176.300 -0.059 0.000 1.021 214 D CA 0.638 54.606 54.000 -0.055 0.000 0.884 214 D CB 0.344 41.117 40.800 -0.044 0.000 1.001 214 D HN 0.167 nan 8.370 nan 0.000 0.506 215 Q N -0.027 119.733 119.800 -0.067 0.000 2.360 215 Q HA 0.259 4.599 4.340 0.000 0.000 0.202 215 Q C 1.647 177.590 176.000 -0.095 0.000 0.915 215 Q CA 0.287 56.045 55.803 -0.075 0.000 0.943 215 Q CB -0.325 28.363 28.738 -0.082 0.000 1.064 215 Q HN 0.280 nan 8.270 nan 0.000 0.511 216 L N -0.104 121.062 121.223 -0.095 0.000 2.253 216 L HA 0.095 4.435 4.340 0.000 0.000 0.205 216 L C 2.488 179.308 176.870 -0.084 0.000 1.078 216 L CA 1.765 56.542 54.840 -0.104 0.000 0.805 216 L CB 0.497 42.492 42.059 -0.106 0.000 0.963 216 L HN 0.303 nan 8.230 nan 0.000 0.459 217 V N -4.124 115.743 119.914 -0.078 0.000 2.488 217 V HA -0.021 4.099 4.120 0.000 0.000 0.246 217 V C 2.163 178.220 176.094 -0.061 0.000 1.046 217 V CA 1.597 63.851 62.300 -0.075 0.000 1.053 217 V CB -1.109 30.660 31.823 -0.090 0.000 0.679 217 V HN 0.359 nan 8.190 nan 0.000 0.458 218 S N -0.017 115.649 115.700 -0.057 0.000 2.481 218 S HA 0.200 4.670 4.470 0.000 0.000 0.231 218 S C 0.908 175.487 174.600 -0.036 0.000 0.996 218 S CA 0.889 59.063 58.200 -0.043 0.000 0.942 218 S CB -0.348 62.827 63.200 -0.041 0.000 0.768 218 S HN 0.651 nan 8.310 nan 0.000 0.520 219 M N 1.201 120.774 119.600 -0.046 0.000 2.227 219 M HA 0.243 4.723 4.480 0.000 0.000 0.316 219 M C 0.320 176.604 176.300 -0.026 0.000 1.144 219 M CA 0.013 55.290 55.300 -0.038 0.000 1.121 219 M CB 1.074 33.637 32.600 -0.061 0.000 1.440 219 M HN 0.107 nan 8.290 nan 0.000 0.473 220 S N 0.951 116.644 115.700 -0.013 0.000 2.747 220 S HA 0.319 4.790 4.470 0.000 0.000 0.300 220 S C 0.586 175.185 174.600 -0.001 0.000 1.121 220 S CA -0.738 57.460 58.200 -0.004 0.000 0.995 220 S CB 1.597 64.799 63.200 0.003 0.000 1.113 220 S HN 0.720 nan 8.310 nan 0.000 0.547 221 V N 2.202 122.118 119.914 0.003 0.000 2.287 221 V HA -0.104 4.016 4.120 0.000 0.000 0.248 221 V C 2.421 178.520 176.094 0.008 0.000 1.053 221 V CA 2.280 64.583 62.300 0.005 0.000 1.027 221 V CB -0.570 31.257 31.823 0.007 0.000 0.646 221 V HN 0.856 nan 8.190 nan 0.000 0.447 222 R N -0.660 119.847 120.500 0.012 0.000 2.052 222 R HA 0.015 4.356 4.340 0.000 0.000 0.224 222 R C 2.542 178.857 176.300 0.025 0.000 1.149 222 R CA 1.442 57.552 56.100 0.017 0.000 0.962 222 R CB -0.833 29.477 30.300 0.016 0.000 0.856 222 R HN 0.632 nan 8.270 nan 0.000 0.433 223 E N 1.372 121.588 120.200 0.027 0.000 2.136 223 E HA -0.268 4.083 4.350 0.000 0.000 0.202 223 E C 1.741 178.378 176.600 0.061 0.000 1.019 223 E CA 1.849 58.277 56.400 0.046 0.000 0.819 223 E CB -0.950 28.774 29.700 0.039 0.000 0.739 223 E HN 0.256 nan 8.360 nan 0.000 0.458 224 L N 1.189 122.430 121.223 0.029 0.000 1.970 224 L HA -0.179 4.162 4.340 0.000 0.000 0.212 224 L C 1.937 178.827 176.870 0.034 0.000 1.071 224 L CA 2.631 57.479 54.840 0.013 0.000 0.751 224 L CB -0.414 41.632 42.059 -0.021 0.000 0.889 224 L HN 0.341 nan 8.230 nan 0.000 0.432 225 N N -0.576 118.140 118.700 0.027 0.000 2.443 225 N HA -0.177 4.563 4.740 0.000 0.000 0.184 225 N C 1.802 177.343 175.510 0.052 0.000 1.037 225 N CA 0.992 54.061 53.050 0.032 0.000 0.896 225 N CB -0.381 38.120 38.487 0.023 0.000 0.959 225 N HN 0.394 nan 8.380 nan 0.000 0.442 226 R N -0.416 120.119 120.500 0.058 0.000 2.073 226 R HA -0.009 4.331 4.340 0.000 0.000 0.229 226 R C 1.424 177.762 176.300 0.064 0.000 1.120 226 R CA 1.224 57.354 56.100 0.050 0.000 0.967 226 R CB -0.215 30.108 30.300 0.040 0.000 0.862 226 R HN 0.308 nan 8.270 nan 0.000 0.436 227 H N -1.329 117.762 119.070 0.035 0.000 2.547 227 H HA 0.114 4.670 4.556 0.001 0.000 0.266 227 H C 0.135 175.530 175.328 0.112 0.000 0.988 227 H CA 0.498 56.584 56.048 0.063 0.000 1.147 227 H CB 0.543 30.310 29.762 0.008 0.000 1.365 227 H HN 0.099 nan 8.280 nan 0.000 0.589 228 L N -0.723 120.610 121.223 0.183 0.000 3.229 228 L HA 0.190 4.531 4.340 0.000 0.000 0.286 228 L C 1.712 178.721 176.870 0.232 0.000 1.239 228 L CA 0.127 55.073 54.840 0.177 0.000 1.035 228 L CB 0.512 42.541 42.059 -0.049 0.000 1.408 228 L HN -0.041 nan 8.230 nan 0.000 0.593 229 R N 0.527 121.135 120.500 0.180 0.000 2.081 229 R HA 0.003 4.343 4.340 0.000 0.000 0.235 229 R C 1.733 178.095 176.300 0.104 0.000 1.131 229 R CA 1.621 57.785 56.100 0.107 0.000 0.960 229 R CB -0.428 29.910 30.300 0.063 0.000 0.856 229 R HN 0.269 nan 8.270 nan 0.000 0.436 230 G N -2.137 106.732 108.800 0.114 0.000 3.453 230 G HA2 0.118 4.078 3.960 0.000 0.000 0.263 230 G HA3 0.118 4.078 3.960 0.000 0.000 0.263 230 G C -0.302 174.623 174.900 0.042 0.000 1.060 230 G CA -0.539 44.591 45.100 0.049 0.000 0.793 230 G HN 0.087 nan 8.290 nan 0.000 0.532 231 F N 2.030 121.989 119.950 0.014 0.000 2.545 231 F HA 0.185 4.712 4.527 0.001 0.000 0.348 231 F C 1.447 177.255 175.800 0.013 0.000 1.163 231 F CA 0.358 58.369 58.000 0.018 0.000 1.331 231 F CB 0.661 39.677 39.000 0.027 0.000 1.138 231 F HN -0.147 nan 8.300 nan 0.000 0.602 232 T N 4.224 118.863 114.554 0.141 0.000 2.849 232 T HA -0.114 4.236 4.350 0.000 0.000 0.289 232 T C 1.354 176.140 174.700 0.144 0.000 1.010 232 T CA 0.064 62.228 62.100 0.107 0.000 1.161 232 T CB 0.287 69.214 68.868 0.099 0.000 0.989 232 T HN 0.623 nan 8.240 nan 0.000 0.523 233 K N 2.192 122.645 120.400 0.087 0.000 2.362 233 K HA -0.126 4.195 4.320 0.000 0.000 0.200 233 K C 0.973 177.610 176.600 0.062 0.000 1.046 233 K CA 1.103 57.434 56.287 0.074 0.000 0.952 233 K CB 0.161 32.690 32.500 0.049 0.000 0.753 233 K HN 0.441 nan 8.250 nan 0.000 0.466 234 D N 0.055 120.491 120.400 0.061 0.000 2.348 234 D HA -0.039 4.601 4.640 0.000 0.000 0.211 234 D C 1.628 177.962 176.300 0.056 0.000 0.998 234 D CA 0.932 54.961 54.000 0.048 0.000 0.873 234 D CB 0.680 41.503 40.800 0.038 0.000 0.925 234 D HN 0.509 nan 8.370 nan 0.000 0.524 235 E N 0.156 120.411 120.200 0.092 0.000 2.460 235 E HA 0.106 4.456 4.350 0.000 0.000 0.200 235 E C 2.045 178.681 176.600 0.061 0.000 1.011 235 E CA 0.051 56.512 56.400 0.103 0.000 0.912 235 E CB -0.399 29.419 29.700 0.197 0.000 0.953 235 E HN 0.042 nan 8.360 nan 0.000 0.494 236 V N 0.814 120.771 119.914 0.071 0.000 2.358 236 V HA -0.191 3.929 4.120 0.000 0.000 0.246 236 V C 2.525 178.612 176.094 -0.012 0.000 1.047 236 V CA 1.803 64.109 62.300 0.010 0.000 1.035 236 V CB -0.350 31.503 31.823 0.049 0.000 0.658 236 V HN 0.615 nan 8.190 nan 0.000 0.452 237 I N -0.541 120.034 120.570 0.009 0.000 2.202 237 I HA -0.209 3.962 4.170 0.000 0.000 0.242 237 I C 2.720 178.833 176.117 -0.007 0.000 1.091 237 I CA 1.539 62.841 61.300 0.002 0.000 1.368 237 I CB -0.448 37.558 38.000 0.011 0.000 1.058 237 I HN 0.170 nan 8.210 nan 0.000 0.410 238 R N 0.875 121.374 120.500 -0.002 0.000 2.073 238 R HA -0.185 4.155 4.340 0.000 0.000 0.234 238 R C 2.333 178.616 176.300 -0.029 0.000 1.134 238 R CA 1.616 57.712 56.100 -0.007 0.000 0.952 238 R CB -0.193 30.112 30.300 0.008 0.000 0.850 238 R HN 0.203 nan 8.270 nan 0.000 0.433 239 L N 1.065 122.255 121.223 -0.055 0.000 2.093 239 L HA -0.127 4.213 4.340 0.000 0.000 0.208 239 L C 2.294 179.116 176.870 -0.079 0.000 1.085 239 L CA 1.717 56.502 54.840 -0.093 0.000 0.755 239 L CB -0.253 41.699 42.059 -0.179 0.000 0.904 239 L HN 0.081 nan 8.230 nan 0.000 0.435 240 K N -1.031 119.330 120.400 -0.063 0.000 2.057 240 K HA -0.176 4.144 4.320 0.000 0.000 0.206 240 K C 2.138 178.721 176.600 -0.029 0.000 1.050 240 K CA 1.220 57.480 56.287 -0.045 0.000 0.935 240 K CB -0.110 32.372 32.500 -0.031 0.000 0.715 240 K HN 0.392 nan 8.250 nan 0.000 0.439 241 Q N 0.744 120.530 119.800 -0.023 0.000 2.061 241 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 241 Q C 2.123 178.111 176.000 -0.021 0.000 0.984 241 Q CA 1.697 57.491 55.803 -0.015 0.000 0.846 241 Q CB -0.072 28.660 28.738 -0.010 0.000 0.902 241 Q HN 0.194 nan 8.270 nan 0.000 0.421 242 K N 1.015 121.397 120.400 -0.031 0.000 2.032 242 K HA -0.232 4.088 4.320 0.000 0.000 0.209 242 K C 2.146 178.719 176.600 -0.045 0.000 1.048 242 K CA 1.561 57.826 56.287 -0.037 0.000 0.927 242 K CB -0.114 32.360 32.500 -0.043 0.000 0.712 242 K HN 0.004 nan 8.250 nan 0.000 0.441 243 R N 0.349 120.818 120.500 -0.053 0.000 2.073 243 R HA -0.189 4.151 4.340 0.000 0.000 0.234 243 R C 2.397 178.667 176.300 -0.051 0.000 1.134 243 R CA 1.709 57.773 56.100 -0.059 0.000 0.952 243 R CB -0.293 29.970 30.300 -0.062 0.000 0.850 243 R HN 0.086 nan 8.270 nan 0.000 0.433 244 R N 0.442 120.925 120.500 -0.028 0.000 2.112 244 R HA -0.121 4.219 4.340 0.000 0.000 0.242 244 R C 2.005 178.295 176.300 -0.016 0.000 1.137 244 R CA 2.741 58.838 56.100 -0.005 0.000 0.944 244 R CB -1.200 29.107 30.300 0.011 0.000 0.857 244 R HN 0.261 nan 8.270 nan 0.000 0.435 245 T N 1.032 115.573 114.554 -0.022 0.000 2.720 245 T HA -0.097 4.254 4.350 0.000 0.000 0.268 245 T C 1.718 176.385 174.700 -0.056 0.000 1.037 245 T CA 1.664 63.749 62.100 -0.025 0.000 1.144 245 T CB -0.207 68.649 68.868 -0.020 0.000 0.864 245 T HN 0.175 nan 8.240 nan 0.000 0.444 246 L N 0.235 121.414 121.223 -0.073 0.000 2.141 246 L HA -0.066 4.274 4.340 0.000 0.000 0.209 246 L C 2.669 179.436 176.870 -0.170 0.000 1.094 246 L CA 1.237 56.017 54.840 -0.100 0.000 0.763 246 L CB -0.357 41.648 42.059 -0.090 0.000 0.908 246 L HN 0.188 nan 8.230 nan 0.000 0.437 247 K N -0.404 119.867 120.400 -0.215 0.000 2.062 247 K HA -0.085 4.236 4.320 0.000 0.000 0.205 247 K C 1.856 178.040 176.600 -0.694 0.000 1.051 247 K CA 0.850 56.864 56.287 -0.456 0.000 0.941 247 K CB -0.201 32.086 32.500 -0.356 0.000 0.719 247 K HN 0.211 nan 8.250 nan 0.000 0.440 248 N N 1.375 119.917 118.700 -0.263 0.000 2.192 248 N HA -0.197 4.544 4.740 0.000 0.000 0.188 248 N C 1.685 177.165 175.510 -0.049 0.000 1.013 248 N CA 1.041 54.087 53.050 -0.007 0.000 0.863 248 N CB -0.150 38.377 38.487 0.067 0.000 0.990 248 N HN 0.205 nan 8.380 nan 0.000 0.430 249 R N 0.106 120.540 120.500 -0.111 0.000 2.092 249 R HA -0.045 4.295 4.340 0.000 0.000 0.231 249 R C 1.993 178.233 176.300 -0.099 0.000 1.119 249 R CA 1.427 57.481 56.100 -0.077 0.000 0.970 249 R CB -0.378 29.876 30.300 -0.077 0.000 0.864 249 R HN 0.204 nan 8.270 nan 0.000 0.440 250 G N -0.811 107.861 108.800 -0.214 0.000 2.464 250 G HA2 -0.199 3.762 3.960 0.000 0.000 0.217 250 G HA3 -0.199 3.762 3.960 0.000 0.000 0.217 250 G C 0.763 175.603 174.900 -0.101 0.000 1.138 250 G CA 0.172 45.152 45.100 -0.200 0.000 0.793 250 G HN 0.274 nan 8.290 nan 0.000 0.539 251 Y N 1.243 121.540 120.300 -0.005 0.000 2.263 251 Y HA 0.176 4.726 4.550 0.000 0.000 0.292 251 Y C 3.005 178.911 175.900 0.010 0.000 1.130 251 Y CA -0.015 58.087 58.100 0.002 0.000 1.179 251 Y CB -0.807 37.654 38.460 0.001 0.000 0.998 251 Y HN 0.241 nan 8.280 nan 0.000 0.532 252 A N -0.018 122.894 122.820 0.154 0.000 1.933 252 A HA -0.260 4.060 4.320 0.000 0.000 0.218 252 A C 2.272 179.902 177.584 0.077 0.000 1.175 252 A CA 1.767 53.860 52.037 0.094 0.000 0.628 252 A CB -0.805 18.229 19.000 0.057 0.000 0.814 252 A HN 0.533 nan 8.150 nan 0.000 0.444 253 Q N -0.166 119.668 119.800 0.057 0.000 2.124 253 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 253 Q C 2.043 178.097 176.000 0.090 0.000 0.977 253 Q CA 1.882 57.713 55.803 0.047 0.000 0.850 253 Q CB -0.161 28.576 28.738 -0.001 0.000 0.901 253 Q HN 0.572 nan 8.270 nan 0.000 0.429 254 S N -0.043 115.722 115.700 0.109 0.000 2.368 254 S HA -0.152 4.318 4.470 0.000 0.000 0.224 254 S C 2.032 176.736 174.600 0.174 0.000 1.029 254 S CA 0.957 59.252 58.200 0.159 0.000 0.988 254 S CB -0.555 62.739 63.200 0.157 0.000 0.838 254 S HN 0.601 nan 8.310 nan 0.000 0.462 255 C N 2.402 121.777 119.300 0.124 0.000 2.432 255 C HA 0.006 4.467 4.460 0.000 0.000 0.277 255 C C 2.761 177.792 174.990 0.068 0.000 1.249 255 C CA 0.847 59.914 59.018 0.081 0.000 1.725 255 C CB -1.157 26.623 27.740 0.065 0.000 2.028 255 C HN 0.508 nan 8.230 nan 0.000 0.477 256 R N -1.333 119.216 120.500 0.081 0.000 2.081 256 R HA -0.137 4.203 4.340 0.000 0.000 0.235 256 R C 2.240 178.590 176.300 0.084 0.000 1.131 256 R CA 2.117 58.257 56.100 0.066 0.000 0.960 256 R CB -0.714 29.628 30.300 0.069 0.000 0.856 256 R HN 0.776 nan 8.270 nan 0.000 0.436 257 Y N 1.787 122.088 120.300 0.002 0.000 2.163 257 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 257 Y C 2.313 178.208 175.900 -0.009 0.000 1.136 257 Y CA 1.572 59.673 58.100 0.001 0.000 1.147 257 Y CB -0.094 38.372 38.460 0.011 0.000 0.987 257 Y HN -0.155 nan 8.280 nan 0.000 0.509 258 K N 0.340 120.719 120.400 -0.035 0.000 2.097 258 K HA -0.224 4.097 4.320 0.000 0.000 0.206 258 K C 2.444 178.950 176.600 -0.157 0.000 1.049 258 K CA 1.256 57.467 56.287 -0.126 0.000 0.933 258 K CB -0.240 32.260 32.500 -0.001 0.000 0.717 258 K HN 0.281 nan 8.250 nan 0.000 0.442 259 R N 0.477 120.913 120.500 -0.106 0.000 2.075 259 R HA -0.082 4.258 4.340 0.000 0.000 0.232 259 R C 2.075 178.274 176.300 -0.168 0.000 1.126 259 R CA 1.257 57.296 56.100 -0.102 0.000 0.963 259 R CB -0.071 30.193 30.300 -0.060 0.000 0.858 259 R HN 0.085 nan 8.270 nan 0.000 0.435 260 V N 1.023 120.805 119.914 -0.219 0.000 2.453 260 V HA -0.183 3.937 4.120 0.000 0.000 0.247 260 V C 2.346 178.174 176.094 -0.444 0.000 1.048 260 V CA 1.374 63.477 62.300 -0.328 0.000 1.049 260 V CB -0.220 31.463 31.823 -0.233 0.000 0.672 260 V HN 0.320 nan 8.190 nan 0.000 0.457 261 Q N -0.202 119.377 119.800 -0.367 0.000 2.079 261 Q HA -0.182 4.159 4.340 0.000 0.000 0.200 261 Q C 2.245 178.166 176.000 -0.130 0.000 0.974 261 Q CA 1.487 57.133 55.803 -0.260 0.000 0.840 261 Q CB -0.396 28.113 28.738 -0.381 0.000 0.898 261 Q HN 0.672 nan 8.270 nan 0.000 0.430 262 Q N 0.453 120.171 119.800 -0.136 0.000 2.124 262 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 262 Q C 2.101 178.095 176.000 -0.011 0.000 0.977 262 Q CA 1.094 56.870 55.803 -0.045 0.000 0.850 262 Q CB -0.073 28.632 28.738 -0.055 0.000 0.901 262 Q HN 0.264 nan 8.270 nan 0.000 0.429 263 K N 0.290 120.624 120.400 -0.110 0.000 2.026 263 K HA -0.193 4.128 4.320 0.000 0.000 0.208 263 K C 1.631 178.211 176.600 -0.034 0.000 1.048 263 K CA 1.488 57.708 56.287 -0.111 0.000 0.929 263 K CB -0.064 32.310 32.500 -0.211 0.000 0.713 263 K HN 0.388 nan 8.250 nan 0.000 0.439 264 H N -1.472 117.601 119.070 0.004 0.000 2.389 264 H HA -0.125 4.431 4.556 0.000 0.000 0.299 264 H C 2.291 177.637 175.328 0.031 0.000 1.081 264 H CA 1.314 57.366 56.048 0.008 0.000 1.345 264 H CB -0.071 29.691 29.762 0.000 0.000 1.393 264 H HN 0.353 nan 8.280 nan 0.000 0.520 265 H N 0.494 119.607 119.070 0.072 0.000 2.387 265 H HA -0.124 4.432 4.556 0.000 0.000 0.299 265 H C 2.128 177.467 175.328 0.018 0.000 1.090 265 H CA 1.128 57.194 56.048 0.030 0.000 1.332 265 H CB 0.060 29.822 29.762 0.001 0.000 1.386 265 H HN 0.266 nan 8.280 nan 0.000 0.516 266 L N 1.353 122.578 121.223 0.004 0.000 2.109 266 L HA -0.078 4.262 4.340 0.000 0.000 0.207 266 L C 2.225 179.061 176.870 -0.058 0.000 1.086 266 L CA 1.536 56.346 54.840 -0.049 0.000 0.760 266 L CB -0.360 41.702 42.059 0.006 0.000 0.910 266 L HN 0.218 nan 8.230 nan 0.000 0.437 267 E N -0.870 119.324 120.200 -0.011 0.000 2.152 267 E HA -0.162 4.188 4.350 0.000 0.000 0.192 267 E C 1.762 178.345 176.600 -0.028 0.000 0.983 267 E CA 0.889 57.288 56.400 -0.002 0.000 0.818 267 E CB -0.052 29.675 29.700 0.045 0.000 0.758 267 E HN 0.492 nan 8.360 nan 0.000 0.467 268 N N 1.112 119.785 118.700 -0.045 0.000 2.188 268 N HA -0.149 4.592 4.740 0.000 0.000 0.184 268 N C 1.467 176.916 175.510 -0.102 0.000 1.018 268 N CA 0.933 53.944 53.050 -0.066 0.000 0.858 268 N CB -0.098 38.354 38.487 -0.059 0.000 0.989 268 N HN 0.273 nan 8.380 nan 0.000 0.426 269 E N 0.693 120.792 120.200 -0.168 0.000 2.110 269 E HA -0.134 4.216 4.350 0.000 0.000 0.193 269 E C 1.814 178.363 176.600 -0.084 0.000 0.988 269 E CA 0.704 57.010 56.400 -0.155 0.000 0.804 269 E CB 0.051 29.625 29.700 -0.210 0.000 0.745 269 E HN 0.303 nan 8.360 nan 0.000 0.458 270 K N 0.572 120.933 120.400 -0.066 0.000 2.057 270 K HA -0.116 4.204 4.320 0.000 0.000 0.206 270 K C 2.040 178.620 176.600 -0.032 0.000 1.050 270 K CA 1.504 57.767 56.287 -0.040 0.000 0.935 270 K CB 0.004 32.486 32.500 -0.029 0.000 0.715 270 K HN 0.055 nan 8.250 nan 0.000 0.439 271 T N 1.589 116.123 114.554 -0.034 0.000 2.708 271 T HA -0.216 4.134 4.350 0.000 0.000 0.266 271 T C 1.864 176.548 174.700 -0.027 0.000 1.037 271 T CA 1.859 63.944 62.100 -0.026 0.000 1.146 271 T CB -0.231 68.622 68.868 -0.026 0.000 0.865 271 T HN 0.528 nan 8.240 nan 0.000 0.435 272 Q N 0.748 120.527 119.800 -0.034 0.000 2.378 272 Q HA 0.121 4.462 4.340 0.000 0.000 0.205 272 Q C 2.089 178.074 176.000 -0.025 0.000 0.954 272 Q CA 0.821 56.606 55.803 -0.029 0.000 0.901 272 Q CB -0.519 28.198 28.738 -0.034 0.000 0.981 272 Q HN 0.424 nan 8.270 nan 0.000 0.483 273 L N 0.216 121.422 121.223 -0.028 0.000 2.131 273 L HA -0.043 4.297 4.340 0.000 0.000 0.206 273 L C 2.301 179.162 176.870 -0.016 0.000 1.087 273 L CA 0.695 55.523 54.840 -0.021 0.000 0.767 273 L CB -0.149 41.896 42.059 -0.023 0.000 0.917 273 L HN 0.282 nan 8.230 nan 0.000 0.441 274 I N 0.000 120.560 120.570 -0.016 0.000 2.226 274 I HA -0.316 3.854 4.170 0.000 0.000 0.245 274 I C 2.696 178.807 176.117 -0.011 0.000 1.100 274 I CA 1.479 62.772 61.300 -0.013 0.000 1.374 274 I CB -0.192 37.800 38.000 -0.012 0.000 1.057 274 I HN 0.452 nan 8.210 nan 0.000 0.413 275 Q N 0.567 120.360 119.800 -0.012 0.000 2.311 275 Q HA -0.231 4.110 4.340 0.000 0.000 0.203 275 Q C 2.012 178.007 176.000 -0.008 0.000 0.954 275 Q CA 0.919 56.716 55.803 -0.010 0.000 0.885 275 Q CB -0.333 28.399 28.738 -0.010 0.000 0.963 275 Q HN 0.569 nan 8.270 nan 0.000 0.471 276 Q N 1.028 120.822 119.800 -0.009 0.000 2.083 276 Q HA -0.097 4.243 4.340 0.000 0.000 0.198 276 Q C 2.057 178.053 176.000 -0.006 0.000 0.969 276 Q CA 1.409 57.208 55.803 -0.007 0.000 0.838 276 Q CB 0.096 28.829 28.738 -0.009 0.000 0.900 276 Q HN 0.296 nan 8.270 nan 0.000 0.436 277 V N 1.200 121.110 119.914 -0.007 0.000 2.392 277 V HA -0.261 3.859 4.120 0.000 0.000 0.249 277 V C 2.206 178.297 176.094 -0.004 0.000 1.059 277 V CA 2.195 64.492 62.300 -0.005 0.000 1.051 277 V CB -0.557 31.263 31.823 -0.006 0.000 0.658 277 V HN 0.422 nan 8.190 nan 0.000 0.455 278 E N -0.158 120.039 120.200 -0.005 0.000 2.072 278 E HA -0.212 4.138 4.350 0.000 0.000 0.191 278 E C 2.262 178.860 176.600 -0.003 0.000 0.985 278 E CA 1.381 57.778 56.400 -0.004 0.000 0.801 278 E CB -0.245 29.452 29.700 -0.005 0.000 0.750 278 E HN 0.620 nan 8.360 nan 0.000 0.452 279 Q N -0.364 119.434 119.800 -0.003 0.000 2.061 279 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 279 Q C 2.231 178.231 176.000 -0.001 0.000 0.984 279 Q CA 1.640 57.442 55.803 -0.002 0.000 0.846 279 Q CB -0.145 28.592 28.738 -0.002 0.000 0.902 279 Q HN 0.330 nan 8.270 nan 0.000 0.421 280 L N -0.007 121.216 121.223 -0.001 0.000 2.217 280 L HA -0.156 4.184 4.340 0.000 0.000 0.211 280 L C 2.274 179.144 176.870 0.000 0.000 1.107 280 L CA 0.734 55.574 54.840 -0.000 0.000 0.783 280 L CB -0.127 41.932 42.059 -0.001 0.000 0.919 280 L HN 0.069 nan 8.230 nan 0.000 0.442 281 K N 0.041 120.440 120.400 -0.001 0.000 2.097 281 K HA -0.170 4.150 4.320 0.000 0.000 0.205 281 K C 2.145 178.745 176.600 -0.000 0.000 1.050 281 K CA 1.268 57.554 56.287 -0.001 0.000 0.938 281 K CB 0.054 32.553 32.500 -0.002 0.000 0.718 281 K HN 0.267 nan 8.250 nan 0.000 0.442 282 Q N -0.458 119.342 119.800 -0.000 0.000 2.123 282 Q HA -0.126 4.214 4.340 0.000 0.000 0.199 282 Q C 1.861 177.862 176.000 0.001 0.000 0.966 282 Q CA 1.328 57.131 55.803 -0.000 0.000 0.845 282 Q CB 0.081 28.819 28.738 -0.001 0.000 0.907 282 Q HN 0.371 nan 8.270 nan 0.000 0.439 283 E N -0.037 120.164 120.200 0.002 0.000 2.072 283 E HA -0.141 4.209 4.350 0.000 0.000 0.190 283 E C 1.956 178.560 176.600 0.005 0.000 0.982 283 E CA 0.731 57.133 56.400 0.004 0.000 0.803 283 E CB 0.246 29.949 29.700 0.005 0.000 0.755 283 E HN 0.101 nan 8.360 nan 0.000 0.453 284 V N 1.305 121.222 119.914 0.004 0.000 2.282 284 V HA -0.316 3.804 4.120 0.000 0.000 0.249 284 V C 2.548 178.645 176.094 0.005 0.000 1.057 284 V CA 2.177 64.480 62.300 0.005 0.000 1.032 284 V CB -0.638 31.187 31.823 0.004 0.000 0.645 284 V HN 0.450 nan 8.190 nan 0.000 0.447 285 S N -0.253 115.448 115.700 0.003 0.000 2.406 285 S HA -0.181 4.289 4.470 0.000 0.000 0.228 285 S C 2.059 176.660 174.600 0.001 0.000 1.020 285 S CA 1.073 59.273 58.200 0.001 0.000 0.965 285 S CB -0.436 62.764 63.200 -0.001 0.000 0.798 285 S HN 0.544 nan 8.310 nan 0.000 0.488 286 R N 0.772 121.274 120.500 0.002 0.000 2.070 286 R HA 0.098 4.439 4.340 0.000 0.000 0.233 286 R C 2.388 178.692 176.300 0.007 0.000 1.137 286 R CA 1.716 57.818 56.100 0.002 0.000 0.945 286 R CB -0.678 29.624 30.300 0.004 0.000 0.845 286 R HN 0.422 nan 8.270 nan 0.000 0.430 287 L N -0.035 121.196 121.223 0.013 0.000 2.141 287 L HA -0.122 4.218 4.340 0.000 0.000 0.209 287 L C 2.622 179.506 176.870 0.024 0.000 1.094 287 L CA 0.945 55.799 54.840 0.023 0.000 0.763 287 L CB -0.471 41.601 42.059 0.022 0.000 0.908 287 L HN 0.265 nan 8.230 nan 0.000 0.437 288 A N 0.082 122.911 122.820 0.015 0.000 1.902 288 A HA -0.207 4.113 4.320 0.000 0.000 0.217 288 A C 2.409 179.999 177.584 0.010 0.000 1.181 288 A CA 1.441 53.486 52.037 0.013 0.000 0.623 288 A CB -0.432 18.573 19.000 0.008 0.000 0.818 288 A HN 0.292 nan 8.150 nan 0.000 0.443 289 R N -0.518 119.982 120.500 0.000 0.000 2.075 289 R HA -0.115 4.226 4.340 0.000 0.000 0.232 289 R C 2.138 178.422 176.300 -0.027 0.000 1.126 289 R CA 1.580 57.672 56.100 -0.014 0.000 0.963 289 R CB -0.276 30.012 30.300 -0.020 0.000 0.858 289 R HN 0.685 nan 8.270 nan 0.000 0.435 290 E N -0.072 120.120 120.200 -0.012 0.000 2.110 290 E HA -0.199 4.152 4.350 0.000 0.000 0.193 290 E C 2.086 178.708 176.600 0.037 0.000 0.988 290 E CA 0.756 57.145 56.400 -0.018 0.000 0.804 290 E CB -0.043 29.678 29.700 0.036 0.000 0.745 290 E HN 0.212 nan 8.360 nan 0.000 0.458 291 R N 1.019 121.567 120.500 0.080 0.000 2.075 291 R HA -0.151 4.189 4.340 0.000 0.000 0.232 291 R C 1.248 177.604 176.300 0.093 0.000 1.126 291 R CA 1.646 57.822 56.100 0.127 0.000 0.963 291 R CB 0.037 30.384 30.300 0.079 0.000 0.858 291 R HN 0.053 nan 8.270 nan 0.000 0.435 292 D N 0.457 120.876 120.400 0.032 0.000 2.219 292 D HA -0.073 4.567 4.640 0.000 0.000 0.205 292 D C 1.634 177.923 176.300 -0.019 0.000 0.970 292 D CA 1.199 55.206 54.000 0.012 0.000 0.851 292 D CB -0.088 40.712 40.800 -0.001 0.000 0.943 292 D HN 0.375 nan 8.370 nan 0.000 0.488 293 A N -0.102 122.668 122.820 -0.084 0.000 1.930 293 A HA -0.186 4.134 4.320 0.000 0.000 0.217 293 A C 1.779 179.246 177.584 -0.195 0.000 1.175 293 A CA 1.032 52.958 52.037 -0.185 0.000 0.627 293 A CB -0.707 18.102 19.000 -0.319 0.000 0.815 293 A HN 0.208 nan 8.150 nan 0.000 0.443 294 Y N -0.402 119.898 120.300 -0.001 0.000 2.365 294 Y HA 0.016 4.566 4.550 0.000 0.000 0.293 294 Y C 2.305 178.205 175.900 -0.001 0.000 1.119 294 Y CA 1.212 59.311 58.100 -0.001 0.000 1.203 294 Y CB -0.216 38.244 38.460 -0.001 0.000 1.026 294 Y HN 0.295 nan 8.280 nan 0.000 0.549 295 K N 0.041 120.532 120.400 0.151 0.000 2.057 295 K HA -0.133 4.187 4.320 0.000 0.000 0.207 295 K C 1.898 178.533 176.600 0.057 0.000 1.049 295 K CA 1.478 57.818 56.287 0.087 0.000 0.931 295 K CB -0.250 32.285 32.500 0.059 0.000 0.714 295 K HN 0.106 nan 8.250 nan 0.000 0.440 296 V N 1.470 121.407 119.914 0.038 0.000 2.261 296 V HA -0.243 3.877 4.120 0.000 0.000 0.246 296 V C 2.327 178.439 176.094 0.029 0.000 1.047 296 V CA 2.048 64.361 62.300 0.021 0.000 1.015 296 V CB -0.516 31.308 31.823 0.001 0.000 0.642 296 V HN 0.348 nan 8.190 nan 0.000 0.446 297 K N 0.655 121.077 120.400 0.038 0.000 2.059 297 K HA -0.230 4.090 4.320 0.000 0.000 0.212 297 K C 2.457 179.098 176.600 0.067 0.000 1.050 297 K CA 2.170 58.490 56.287 0.055 0.000 0.927 297 K CB -0.831 31.723 32.500 0.089 0.000 0.714 297 K HN 0.395 nan 8.250 nan 0.000 0.447 298 S N -0.191 115.559 115.700 0.083 0.000 2.356 298 S HA -0.140 4.331 4.470 0.000 0.000 0.223 298 S C 1.761 176.383 174.600 0.037 0.000 1.032 298 S CA 1.606 59.842 58.200 0.060 0.000 1.005 298 S CB -0.283 62.953 63.200 0.060 0.000 0.867 298 S HN 0.473 nan 8.310 nan 0.000 0.449 299 E N 0.374 120.594 120.200 0.033 0.000 2.152 299 E HA -0.006 4.344 4.350 0.000 0.000 0.192 299 E C 2.242 178.852 176.600 0.018 0.000 0.983 299 E CA 0.790 57.203 56.400 0.022 0.000 0.818 299 E CB 0.039 29.751 29.700 0.019 0.000 0.758 299 E HN 0.438 nan 8.360 nan 0.000 0.467 300 K N 0.291 120.703 120.400 0.019 0.000 2.217 300 K HA -0.029 4.291 4.320 0.000 0.000 0.202 300 K C 2.024 178.633 176.600 0.015 0.000 1.051 300 K CA 0.560 56.856 56.287 0.015 0.000 0.952 300 K CB 0.103 32.611 32.500 0.013 0.000 0.736 300 K HN 0.175 nan 8.250 nan 0.000 0.453 301 L N 0.230 121.465 121.223 0.020 0.000 2.131 301 L HA -0.061 4.280 4.340 0.000 0.000 0.206 301 L C 2.374 179.252 176.870 0.013 0.000 1.087 301 L CA 0.701 55.551 54.840 0.017 0.000 0.767 301 L CB -0.397 41.675 42.059 0.022 0.000 0.917 301 L HN 0.097 nan 8.230 nan 0.000 0.441 302 A N 0.927 123.755 122.820 0.014 0.000 2.172 302 A HA -0.161 4.159 4.320 0.000 0.000 0.216 302 A C 1.678 179.267 177.584 0.008 0.000 1.154 302 A CA 1.502 53.545 52.037 0.010 0.000 0.701 302 A CB -0.662 18.344 19.000 0.010 0.000 0.789 302 A HN 0.641 nan 8.150 nan 0.000 0.465 303 N N -1.009 117.696 118.700 0.008 0.000 2.336 303 N HA 0.040 4.780 4.740 0.000 0.000 0.189 303 N C 0.932 176.446 175.510 0.006 0.000 1.113 303 N CA 0.929 53.983 53.050 0.006 0.000 0.858 303 N CB -0.663 37.828 38.487 0.006 0.000 0.970 303 N HN 0.097 nan 8.380 nan 0.000 0.471 304 S N -0.075 115.629 115.700 0.007 0.000 2.399 304 S HA -0.051 4.419 4.470 0.000 0.000 0.235 304 S C 1.184 175.787 174.600 0.005 0.000 1.063 304 S CA 1.368 59.571 58.200 0.006 0.000 1.070 304 S CB -1.281 61.923 63.200 0.007 0.000 0.904 304 S HN 0.962 nan 8.310 nan 0.000 0.456 305 G N 0.000 108.803 108.800 0.004 0.000 5.446 305 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 305 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 305 G CA 0.000 45.102 45.100 0.003 0.000 0.502 305 G HN 0.000 nan 8.290 nan 0.000 0.925