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 2oxq_1_D DATA FIRST_RESID 207 DATA SEQUENCE EIPDYLCGKI SFELMAEPCI TPSGITYDRK DIEEHLQRVG HFDPVTRSPL DATA SEQUENCE TQDQLIPNLA MKEVIDAFIQ EN 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 207 E HA 0.000 nan 4.350 nan 0.000 0.000 207 E C 0.000 176.669 176.600 0.115 0.000 0.000 207 E CA 0.000 56.440 56.400 0.066 0.000 0.000 207 E CB 0.000 29.728 29.700 0.047 0.000 0.000 208 I N 4.888 125.481 120.570 0.037 0.000 2.342 208 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 208 I C -1.701 174.241 176.117 -0.292 0.000 1.010 208 I CA -1.996 59.231 61.300 -0.122 0.000 1.308 208 I CB 0.945 38.848 38.000 -0.162 0.000 1.400 208 I HN 0.387 nan 8.210 nan 0.000 0.488 209 P HA 0.043 nan 4.420 nan 0.000 0.270 209 P C 0.090 177.006 177.300 -0.641 0.000 1.223 209 P CA -0.214 62.504 63.100 -0.637 0.000 0.785 209 P CB 0.727 31.782 31.700 -1.074 0.000 0.923 210 D N 0.357 120.427 120.400 -0.550 0.000 2.103 210 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 210 D C 1.551 177.642 176.300 -0.348 0.000 0.978 210 D CA 1.524 55.297 54.000 -0.378 0.000 0.829 210 D CB -0.582 40.067 40.800 -0.252 0.000 0.981 210 D HN 0.565 nan 8.370 nan 0.000 0.464 211 Y N 0.512 120.707 120.300 -0.176 0.000 2.822 211 Y HA 0.074 4.624 4.550 -0.000 0.000 0.318 211 Y C 1.471 177.263 175.900 -0.180 0.000 1.184 211 Y CA 0.198 58.197 58.100 -0.169 0.000 1.371 211 Y CB -1.074 37.306 38.460 -0.133 0.000 1.002 211 Y HN -0.035 nan 8.280 nan 0.000 0.529 212 L N -1.204 119.893 121.223 -0.210 0.000 2.858 212 L HA 0.273 4.613 4.340 -0.000 0.000 0.251 212 L C 0.053 176.814 176.870 -0.181 0.000 1.149 212 L CA -0.237 54.497 54.840 -0.176 0.000 0.955 212 L CB 0.254 42.095 42.059 -0.362 0.000 1.289 212 L HN 0.160 nan 8.230 nan 0.000 0.542 213 C N 0.605 119.785 119.300 -0.200 0.000 2.397 213 C HA 0.681 5.141 4.460 -0.000 0.000 0.343 213 C C 1.148 176.038 174.990 -0.167 0.000 1.188 213 C CA -0.998 57.919 59.018 -0.168 0.000 1.992 213 C CB 1.252 28.875 27.740 -0.196 0.000 2.358 213 C HN 0.448 nan 8.230 nan 0.000 0.518 214 G N 2.057 110.793 108.800 -0.105 0.000 2.378 214 G HA2 0.211 4.170 3.960 -0.000 0.000 0.255 214 G HA3 0.211 4.170 3.960 -0.000 0.000 0.255 214 G C 0.722 175.533 174.900 -0.148 0.000 1.270 214 G CA -0.219 44.823 45.100 -0.096 0.000 0.876 214 G HN 0.803 nan 8.290 nan 0.000 0.521 215 K N 2.173 122.414 120.400 -0.265 0.000 2.520 215 K HA -0.034 4.286 4.320 -0.000 0.000 0.197 215 K C 1.529 178.143 176.600 0.023 0.000 1.043 215 K CA 0.722 56.847 56.287 -0.270 0.000 0.944 215 K CB 0.030 32.258 32.500 -0.453 0.000 0.770 215 K HN 0.650 nan 8.250 nan 0.000 0.480 216 I N -0.631 120.037 120.570 0.162 0.000 3.345 216 I HA -0.140 4.029 4.170 -0.000 0.000 0.258 216 I C 2.213 178.543 176.117 0.355 0.000 1.134 216 I CA 0.497 61.963 61.300 0.277 0.000 1.457 216 I CB -0.233 37.888 38.000 0.201 0.000 1.425 216 I HN 0.011 nan 8.210 nan 0.000 0.461 217 S N 0.910 116.753 115.700 0.239 0.000 2.399 217 S HA -0.145 4.324 4.470 -0.000 0.000 0.231 217 S C 1.404 176.209 174.600 0.342 0.000 1.022 217 S CA 1.046 59.366 58.200 0.200 0.000 0.983 217 S CB -0.562 62.705 63.200 0.112 0.000 0.803 217 S HN 0.486 nan 8.310 nan 0.000 0.480 218 F N 0.150 120.083 119.950 -0.029 0.000 2.748 218 F HA -0.203 4.324 4.527 -0.000 0.000 0.370 218 F C 0.614 176.384 175.800 -0.049 0.000 0.620 218 F CA 0.745 58.719 58.000 -0.043 0.000 1.233 218 F CB -1.262 37.719 39.000 -0.031 0.000 1.708 218 F HN 0.394 nan 8.300 nan 0.000 0.298 219 E N 0.880 121.149 120.200 0.116 0.000 2.239 219 E HA 0.595 4.945 4.350 -0.000 0.000 0.261 219 E C -0.311 176.283 176.600 -0.010 0.000 1.016 219 E CA -0.737 55.691 56.400 0.046 0.000 0.882 219 E CB 0.965 30.696 29.700 0.052 0.000 1.190 219 E HN 0.124 nan 8.360 nan 0.000 0.415 220 L N 1.568 122.775 121.223 -0.027 0.000 2.516 220 L HA 0.094 4.434 4.340 -0.000 0.000 0.288 220 L C -0.228 176.627 176.870 -0.025 0.000 1.246 220 L CA 1.092 55.899 54.840 -0.054 0.000 0.844 220 L CB 0.109 42.152 42.059 -0.027 0.000 1.106 220 L HN 0.642 nan 8.230 nan 0.000 0.509 221 M N 4.394 123.973 119.600 -0.034 0.000 2.157 221 M HA 0.279 4.759 4.480 -0.000 0.000 0.354 221 M C 0.886 177.190 176.300 0.007 0.000 1.170 221 M CA -0.110 55.184 55.300 -0.010 0.000 1.060 221 M CB 1.479 34.067 32.600 -0.019 0.000 1.615 221 M HN 0.859 nan 8.290 nan 0.000 0.460 222 A N 2.892 125.722 122.820 0.017 0.000 1.861 222 A HA 0.057 4.377 4.320 -0.000 0.000 0.212 222 A C 0.911 178.508 177.584 0.022 0.000 1.199 222 A CA 0.984 53.034 52.037 0.021 0.000 0.613 222 A CB 0.168 19.182 19.000 0.023 0.000 0.846 222 A HN 0.817 nan 8.150 nan 0.000 0.446 223 E N 0.837 121.051 120.200 0.023 0.000 2.916 223 E HA 0.225 4.575 4.350 -0.000 0.000 0.217 223 E C -2.782 173.835 176.600 0.029 0.000 1.100 223 E CA -2.472 53.942 56.400 0.024 0.000 0.891 223 E CB 1.308 31.023 29.700 0.024 0.000 1.311 223 E HN 0.330 nan 8.360 nan 0.000 0.421 224 P HA 0.037 nan 4.420 nan 0.000 0.271 224 P C -0.364 176.956 177.300 0.032 0.000 1.216 224 P CA -0.256 62.858 63.100 0.024 0.000 0.771 224 P CB 0.503 32.209 31.700 0.010 0.000 0.864 225 C N 3.102 122.433 119.300 0.051 0.000 2.985 225 C HA 0.678 5.138 4.460 -0.000 0.000 0.332 225 C C -0.464 174.577 174.990 0.086 0.000 1.164 225 C CA -1.105 57.946 59.018 0.055 0.000 1.347 225 C CB 0.224 27.994 27.740 0.050 0.000 1.764 225 C HN 0.648 nan 8.230 nan 0.000 0.489 226 I N 3.033 123.642 120.570 0.066 0.000 2.498 226 I HA 0.681 4.851 4.170 -0.000 0.000 0.301 226 I C 0.747 176.915 176.117 0.085 0.000 0.984 226 I CA 0.290 61.638 61.300 0.079 0.000 1.204 226 I CB 2.250 40.272 38.000 0.036 0.000 1.362 226 I HN 1.067 nan 8.210 nan 0.000 0.471 227 T N 3.134 117.756 114.554 0.113 0.000 2.936 227 T HA 0.480 4.830 4.350 -0.000 0.000 0.282 227 T C -1.807 172.929 174.700 0.059 0.000 1.003 227 T CA -1.655 60.492 62.100 0.078 0.000 1.005 227 T CB 1.358 70.278 68.868 0.087 0.000 1.097 227 T HN 0.448 nan 8.240 nan 0.000 0.532 228 P HA -0.075 nan 4.420 nan 0.000 0.219 228 P C 1.359 178.683 177.300 0.040 0.000 1.146 228 P CA 0.917 64.040 63.100 0.037 0.000 0.808 228 P CB -0.213 31.508 31.700 0.035 0.000 0.779 229 S N -0.929 114.803 115.700 0.053 0.000 2.555 229 S HA 0.192 4.661 4.470 -0.000 0.000 0.230 229 S C 1.564 176.189 174.600 0.042 0.000 0.978 229 S CA 0.862 59.094 58.200 0.052 0.000 0.934 229 S CB -0.954 62.289 63.200 0.071 0.000 0.766 229 S HN 0.428 nan 8.310 nan 0.000 0.533 230 G N 1.302 110.127 108.800 0.042 0.000 2.204 230 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 230 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 230 G C -0.187 174.722 174.900 0.015 0.000 1.062 230 G CA -0.220 44.894 45.100 0.023 0.000 0.798 230 G HN 0.504 nan 8.290 nan 0.000 0.496 231 I N 0.700 121.298 120.570 0.047 0.000 2.465 231 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 231 I C 0.308 176.416 176.117 -0.015 0.000 1.014 231 I CA -0.814 60.480 61.300 -0.010 0.000 1.093 231 I CB 2.185 40.197 38.000 0.021 0.000 1.267 231 I HN 0.047 nan 8.210 nan 0.000 0.431 232 T N 5.003 119.459 114.554 -0.164 0.000 2.837 232 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 232 T C -0.800 173.705 174.700 -0.327 0.000 0.984 232 T CA -0.183 61.846 62.100 -0.117 0.000 1.049 232 T CB 0.654 69.472 68.868 -0.084 0.000 0.947 232 T HN 0.249 nan 8.240 nan 0.000 0.472 233 Y N -0.052 120.224 120.300 -0.042 0.000 2.698 233 Y HA 0.447 4.997 4.550 -0.000 0.000 0.332 233 Y C 0.171 176.054 175.900 -0.029 0.000 1.119 233 Y CA -1.330 56.743 58.100 -0.045 0.000 1.109 233 Y CB 1.264 39.689 38.460 -0.059 0.000 1.308 233 Y HN 0.438 nan 8.280 nan 0.000 0.499 234 D N 0.952 121.446 120.400 0.157 0.000 2.280 234 D HA 0.177 4.817 4.640 -0.000 0.000 0.236 234 D C 0.955 177.305 176.300 0.083 0.000 1.082 234 D CA -0.157 53.894 54.000 0.084 0.000 0.834 234 D CB 1.241 42.077 40.800 0.060 0.000 1.100 234 D HN 0.607 nan 8.370 nan 0.000 0.486 235 R N 3.911 124.446 120.500 0.058 0.000 2.159 235 R HA -0.288 4.052 4.340 -0.000 0.000 0.249 235 R C 2.042 178.355 176.300 0.021 0.000 1.136 235 R CA 2.684 58.805 56.100 0.035 0.000 0.951 235 R CB -0.060 30.255 30.300 0.025 0.000 0.876 235 R HN 0.513 nan 8.270 nan 0.000 0.440 236 K N -0.545 119.869 120.400 0.025 0.000 2.063 236 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 236 K C 1.391 178.002 176.600 0.019 0.000 1.048 236 K CA 2.056 58.353 56.287 0.018 0.000 0.928 236 K CB -0.210 32.302 32.500 0.020 0.000 0.713 236 K HN 0.268 nan 8.250 nan 0.000 0.442 237 D N 0.856 121.278 120.400 0.036 0.000 2.120 237 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 237 D C 2.032 178.345 176.300 0.022 0.000 0.972 237 D CA 0.868 54.895 54.000 0.045 0.000 0.837 237 D CB -0.165 40.684 40.800 0.081 0.000 0.989 237 D HN 0.211 nan 8.370 nan 0.000 0.469 238 I N 1.874 122.442 120.570 -0.004 0.000 2.361 238 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 238 I C 1.856 177.911 176.117 -0.103 0.000 1.133 238 I CA 1.433 62.640 61.300 -0.155 0.000 1.413 238 I CB -0.187 37.659 38.000 -0.257 0.000 1.073 238 I HN -0.057 nan 8.210 nan 0.000 0.424 239 E N 0.003 120.169 120.200 -0.056 0.000 2.107 239 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 239 E C 2.006 178.571 176.600 -0.058 0.000 0.982 239 E CA 1.097 57.463 56.400 -0.056 0.000 0.809 239 E CB -0.152 29.528 29.700 -0.033 0.000 0.756 239 E HN 0.606 nan 8.360 nan 0.000 0.459 240 E N 0.295 120.477 120.200 -0.030 0.000 2.118 240 E HA -0.220 4.129 4.350 -0.000 0.000 0.195 240 E C 2.149 178.715 176.600 -0.057 0.000 0.992 240 E CA 0.931 57.312 56.400 -0.032 0.000 0.804 240 E CB -0.195 29.502 29.700 -0.005 0.000 0.741 240 E HN 0.365 nan 8.360 nan 0.000 0.458 241 H N 1.315 120.299 119.070 -0.143 0.000 2.326 241 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 241 H C 2.134 177.306 175.328 -0.260 0.000 1.081 241 H CA 1.138 57.069 56.048 -0.194 0.000 1.334 241 H CB -0.133 29.477 29.762 -0.252 0.000 1.385 241 H HN 0.134 nan 8.280 nan 0.000 0.504 242 L N 0.417 121.463 121.223 -0.294 0.000 2.191 242 L HA -0.161 4.178 4.340 -0.000 0.000 0.212 242 L C 2.757 179.312 176.870 -0.525 0.000 1.103 242 L CA 1.411 55.978 54.840 -0.455 0.000 0.769 242 L CB -0.266 41.628 42.059 -0.275 0.000 0.908 242 L HN 0.374 nan 8.230 nan 0.000 0.438 243 Q N -0.755 118.864 119.800 -0.302 0.000 2.408 243 Q HA -0.016 4.324 4.340 -0.000 0.000 0.205 243 Q C 2.038 177.945 176.000 -0.155 0.000 0.919 243 Q CA 0.341 56.025 55.803 -0.199 0.000 0.932 243 Q CB 0.520 29.196 28.738 -0.103 0.000 1.058 243 Q HN 0.334 nan 8.270 nan 0.000 0.517 244 R N -1.776 118.612 120.500 -0.187 0.000 2.383 244 R HA 0.159 4.499 4.340 -0.000 0.000 0.205 244 R C 1.543 177.759 176.300 -0.141 0.000 0.875 244 R CA 0.292 56.317 56.100 -0.125 0.000 1.039 244 R CB 0.898 31.149 30.300 -0.083 0.000 1.267 244 R HN 0.037 nan 8.270 nan 0.000 0.635 245 V N -0.633 119.116 119.914 -0.274 0.000 2.502 245 V HA 0.386 4.506 4.120 -0.000 0.000 0.234 245 V C 0.948 176.968 176.094 -0.124 0.000 1.072 245 V CA 1.124 63.287 62.300 -0.228 0.000 1.094 245 V CB 0.621 32.199 31.823 -0.407 0.000 0.761 245 V HN 0.431 nan 8.190 nan 0.000 0.489 246 G N -2.026 106.577 108.800 -0.328 0.000 2.451 246 G HA2 0.431 4.391 3.960 -0.000 0.000 0.292 246 G HA3 0.431 4.391 3.960 -0.000 0.000 0.292 246 G C -1.787 173.044 174.900 -0.114 0.000 1.427 246 G CA -0.744 44.396 45.100 0.067 0.000 0.792 246 G HN 0.298 nan 8.290 nan 0.000 0.498 247 H N 0.256 119.450 119.070 0.208 0.000 2.680 247 H HA 0.510 5.066 4.556 -0.000 0.000 0.224 247 H C -0.240 175.259 175.328 0.287 0.000 1.866 247 H CA -0.044 56.086 56.048 0.137 0.000 1.302 247 H CB -0.446 29.366 29.762 0.083 0.000 1.709 247 H HN 0.478 nan 8.280 nan 0.000 0.537 248 F N -2.481 117.555 119.950 0.143 0.000 2.685 248 F HA 0.361 4.888 4.527 -0.000 0.000 0.315 248 F C -0.680 175.188 175.800 0.113 0.000 1.126 248 F CA -1.732 56.344 58.000 0.127 0.000 0.950 248 F CB 1.142 40.208 39.000 0.111 0.000 1.360 248 F HN -0.097 nan 8.300 nan 0.000 0.469 249 D N 2.497 122.950 120.400 0.089 0.000 2.339 249 D HA 0.242 4.881 4.640 -0.000 0.000 0.256 249 D C -1.842 174.401 176.300 -0.095 0.000 1.214 249 D CA -1.563 52.395 54.000 -0.071 0.000 0.877 249 D CB 1.714 42.553 40.800 0.066 0.000 1.111 249 D HN 0.254 nan 8.370 nan 0.000 0.478 250 P HA -0.157 nan 4.420 nan 0.000 0.219 250 P C 1.189 178.520 177.300 0.052 0.000 1.144 250 P CA 0.646 63.562 63.100 -0.306 0.000 0.806 250 P CB 0.506 31.921 31.700 -0.476 0.000 0.771 251 V N -1.589 118.396 119.914 0.119 0.000 2.788 251 V HA -0.054 4.066 4.120 -0.000 0.000 0.241 251 V C 2.220 178.383 176.094 0.115 0.000 1.083 251 V CA 2.138 64.507 62.300 0.116 0.000 1.103 251 V CB -1.098 30.780 31.823 0.091 0.000 0.800 251 V HN 0.203 nan 8.190 nan 0.000 0.476 252 T N -3.573 111.057 114.554 0.126 0.000 3.014 252 T HA 0.146 4.496 4.350 -0.000 0.000 0.250 252 T C 1.206 175.995 174.700 0.149 0.000 1.060 252 T CA 0.147 62.315 62.100 0.113 0.000 1.040 252 T CB 0.115 69.038 68.868 0.091 0.000 0.971 252 T HN 0.309 nan 8.240 nan 0.000 0.497 253 R N 0.601 121.246 120.500 0.241 0.000 3.994 253 R HA -0.141 4.199 4.340 -0.000 0.000 0.403 253 R C -0.162 176.290 176.300 0.254 0.000 1.126 253 R CA 0.682 57.000 56.100 0.363 0.000 1.143 253 R CB -2.577 27.843 30.300 0.200 0.000 1.695 253 R HN 0.556 nan 8.270 nan 0.000 0.555 254 S N 1.559 117.367 115.700 0.180 0.000 2.580 254 S HA 0.198 4.668 4.470 -0.000 0.000 0.266 254 S C -1.866 172.838 174.600 0.174 0.000 1.354 254 S CA -0.805 57.474 58.200 0.132 0.000 1.008 254 S CB 0.475 63.732 63.200 0.095 0.000 0.898 254 S HN 0.081 nan 8.310 nan 0.000 0.555 255 P HA 0.379 nan 4.420 nan 0.000 0.271 255 P C -0.949 176.432 177.300 0.135 0.000 1.216 255 P CA -0.268 62.925 63.100 0.155 0.000 0.776 255 P CB 0.519 32.279 31.700 0.100 0.000 0.881 256 L N 2.891 124.210 121.223 0.160 0.000 2.466 256 L HA 0.677 5.017 4.340 -0.000 0.000 0.258 256 L C -0.870 176.082 176.870 0.137 0.000 0.973 256 L CA 0.027 54.928 54.840 0.101 0.000 0.826 256 L CB 2.412 44.491 42.059 0.033 0.000 1.372 256 L HN 0.613 nan 8.230 nan 0.000 0.409 257 T N -0.938 113.675 114.554 0.099 0.000 2.894 257 T HA 0.239 4.589 4.350 -0.000 0.000 0.309 257 T C 0.295 175.030 174.700 0.060 0.000 1.208 257 T CA -0.535 61.650 62.100 0.141 0.000 1.016 257 T CB 1.583 70.542 68.868 0.152 0.000 1.192 257 T HN 0.621 nan 8.240 nan 0.000 0.491 258 Q N 1.553 121.382 119.800 0.049 0.000 2.142 258 Q HA -0.276 4.064 4.340 -0.000 0.000 0.213 258 Q C 1.595 177.606 176.000 0.018 0.000 1.004 258 Q CA 2.971 58.783 55.803 0.015 0.000 0.883 258 Q CB -0.623 28.126 28.738 0.017 0.000 0.939 258 Q HN 0.948 nan 8.270 nan 0.000 0.413 259 D N -0.757 119.659 120.400 0.028 0.000 2.309 259 D HA -0.200 4.440 4.640 -0.000 0.000 0.212 259 D C 1.090 177.402 176.300 0.020 0.000 0.968 259 D CA 0.971 54.984 54.000 0.022 0.000 0.882 259 D CB -0.421 40.392 40.800 0.022 0.000 0.918 259 D HN 0.441 nan 8.370 nan 0.000 0.503 260 Q N -0.258 119.555 119.800 0.022 0.000 2.403 260 Q HA 0.228 4.568 4.340 -0.000 0.000 0.203 260 Q C 0.180 176.190 176.000 0.018 0.000 0.932 260 Q CA -0.130 55.686 55.803 0.021 0.000 0.945 260 Q CB 0.443 29.197 28.738 0.027 0.000 1.045 260 Q HN 0.342 nan 8.270 nan 0.000 0.511 261 L N 1.710 122.942 121.223 0.014 0.000 2.278 261 L HA 0.278 4.618 4.340 -0.000 0.000 0.287 261 L C -0.519 176.363 176.870 0.020 0.000 1.072 261 L CA -0.640 54.209 54.840 0.016 0.000 0.819 261 L CB 0.551 42.614 42.059 0.007 0.000 1.176 261 L HN 0.022 nan 8.230 nan 0.000 0.435 262 I N 5.769 126.354 120.570 0.025 0.000 2.385 262 I HA 0.306 4.476 4.170 -0.000 0.000 0.294 262 I C -2.108 174.023 176.117 0.023 0.000 0.988 262 I CA -2.203 59.110 61.300 0.021 0.000 1.265 262 I CB 0.905 38.917 38.000 0.019 0.000 1.388 262 I HN 0.314 nan 8.210 nan 0.000 0.480 263 P HA 0.078 nan 4.420 nan 0.000 0.269 263 P C -0.448 176.862 177.300 0.016 0.000 1.252 263 P CA -0.121 62.990 63.100 0.019 0.000 0.780 263 P CB 0.004 31.713 31.700 0.016 0.000 0.829 264 N N 3.498 122.209 118.700 0.018 0.000 2.744 264 N HA 0.026 4.766 4.740 -0.000 0.000 0.290 264 N C 1.180 176.695 175.510 0.008 0.000 1.206 264 N CA -0.209 52.847 53.050 0.011 0.000 1.119 264 N CB -0.289 38.203 38.487 0.008 0.000 1.449 264 N HN 0.336 nan 8.380 nan 0.000 0.514 265 L N 1.428 122.656 121.223 0.008 0.000 2.013 265 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 265 L C 2.562 179.436 176.870 0.007 0.000 1.073 265 L CA 1.430 56.275 54.840 0.008 0.000 0.753 265 L CB -0.834 41.229 42.059 0.007 0.000 0.890 265 L HN 0.530 nan 8.230 nan 0.000 0.432 266 A N 0.091 122.912 122.820 0.001 0.000 1.859 266 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 266 A C 2.322 179.907 177.584 0.001 0.000 1.209 266 A CA 2.191 54.227 52.037 -0.002 0.000 0.639 266 A CB -0.589 18.404 19.000 -0.011 0.000 0.835 266 A HN 0.316 nan 8.150 nan 0.000 0.450 267 M N -0.562 119.036 119.600 -0.003 0.000 2.106 267 M HA -0.167 4.313 4.480 -0.000 0.000 0.259 267 M C 2.078 178.387 176.300 0.015 0.000 1.068 267 M CA 1.771 57.073 55.300 0.002 0.000 1.100 267 M CB -1.188 31.410 32.600 -0.004 0.000 1.351 267 M HN 0.402 nan 8.290 nan 0.000 0.404 268 K N 0.896 121.305 120.400 0.015 0.000 2.074 268 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 268 K C 1.753 178.371 176.600 0.029 0.000 1.048 268 K CA 1.584 57.884 56.287 0.021 0.000 0.926 268 K CB -0.177 32.334 32.500 0.018 0.000 0.713 268 K HN 0.517 nan 8.250 nan 0.000 0.444 269 E N -0.128 120.087 120.200 0.026 0.000 2.015 269 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 269 E C 2.046 178.674 176.600 0.047 0.000 0.991 269 E CA 1.208 57.627 56.400 0.031 0.000 0.802 269 E CB -0.190 29.524 29.700 0.023 0.000 0.759 269 E HN -0.017 nan 8.360 nan 0.000 0.447 270 V N 1.925 121.866 119.914 0.044 0.000 2.357 270 V HA -0.319 3.801 4.120 -0.000 0.000 0.257 270 V C 2.260 178.417 176.094 0.104 0.000 1.082 270 V CA 1.732 64.072 62.300 0.066 0.000 1.078 270 V CB -0.497 31.353 31.823 0.046 0.000 0.663 270 V HN 0.289 nan 8.190 nan 0.000 0.455 271 I N -0.440 120.178 120.570 0.080 0.000 2.233 271 I HA -0.177 3.993 4.170 -0.000 0.000 0.243 271 I C 2.340 178.538 176.117 0.136 0.000 1.093 271 I CA 1.540 62.897 61.300 0.095 0.000 1.380 271 I CB -0.481 37.547 38.000 0.046 0.000 1.067 271 I HN 0.336 nan 8.210 nan 0.000 0.413 272 D N 1.319 121.774 120.400 0.091 0.000 2.116 272 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 272 D C 2.185 178.538 176.300 0.089 0.000 0.998 272 D CA 1.657 55.703 54.000 0.078 0.000 0.836 272 D CB -0.332 40.498 40.800 0.050 0.000 0.951 272 D HN 0.370 nan 8.370 nan 0.000 0.449 273 A N 0.869 123.747 122.820 0.096 0.000 1.859 273 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 273 A C 2.213 179.863 177.584 0.110 0.000 1.198 273 A CA 1.625 53.715 52.037 0.088 0.000 0.629 273 A CB -1.319 17.738 19.000 0.095 0.000 0.830 273 A HN 0.257 nan 8.150 nan 0.000 0.446 274 F N 0.584 120.546 119.950 0.020 0.000 2.120 274 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 274 F C 2.031 177.836 175.800 0.007 0.000 1.095 274 F CA 1.946 59.955 58.000 0.016 0.000 1.249 274 F CB -0.201 38.811 39.000 0.019 0.000 0.995 274 F HN 0.208 nan 8.300 nan 0.000 0.480 275 I N -0.167 120.514 120.570 0.186 0.000 2.361 275 I HA -0.309 3.861 4.170 -0.000 0.000 0.251 275 I C 2.361 178.461 176.117 -0.029 0.000 1.133 275 I CA 0.780 62.129 61.300 0.082 0.000 1.413 275 I CB -0.560 37.501 38.000 0.103 0.000 1.073 275 I HN 0.255 nan 8.210 nan 0.000 0.424 276 Q N 1.170 120.953 119.800 -0.028 0.000 1.975 276 Q HA -0.151 4.189 4.340 -0.000 0.000 0.205 276 Q C 0.920 176.864 176.000 -0.093 0.000 0.990 276 Q CA 1.393 57.170 55.803 -0.044 0.000 0.845 276 Q CB -0.418 28.305 28.738 -0.025 0.000 0.913 276 Q HN 0.570 nan 8.270 nan 0.000 0.420 277 E N 1.398 121.508 120.200 -0.149 0.000 2.148 277 E HA 0.149 4.498 4.350 -0.000 0.000 0.308 277 E C -0.321 176.098 176.600 -0.303 0.000 1.278 277 E CA -0.115 56.172 56.400 -0.189 0.000 1.368 277 E CB -0.034 29.562 29.700 -0.175 0.000 1.229 277 E HN 0.186 nan 8.360 nan 0.000 0.494 278 N N 0.000 118.565 118.700 -0.225 0.000 1.763 278 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 278 N CA 0.000 52.920 53.050 -0.217 0.000 0.885 278 N CB 0.000 38.251 38.487 -0.394 0.000 1.341 278 N HN 0.000 nan 8.380 nan 0.000 0.667