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 1nkp_1_B DATA FIRST_RESID 202 DATA SEQUENCE DKRAHHNALE RKRRDHIKDS FHSLRDSVPS LQGEKASRAQ ILDKATEYIQ DATA SEQUENCE YMRRKNHTHQ QDIDDLKRQN ALLEQQVRAL GGC 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 202 D HA 0.000 nan 4.640 nan 0.000 0.175 202 D C 0.000 176.341 176.300 0.068 0.000 2.045 202 D CA 0.000 54.022 54.000 0.037 0.000 0.868 202 D CB 0.000 40.811 40.800 0.018 0.000 0.688 203 K N 0.773 121.215 120.400 0.070 0.000 2.362 203 K HA 0.081 4.401 4.320 0.000 0.000 0.200 203 K C 1.982 178.674 176.600 0.153 0.000 1.046 203 K CA 0.550 56.907 56.287 0.117 0.000 0.952 203 K CB 0.242 32.786 32.500 0.073 0.000 0.753 203 K HN 0.038 nan 8.250 nan 0.000 0.466 204 R N 0.782 121.350 120.500 0.112 0.000 2.057 204 R HA -0.065 4.275 4.340 0.000 0.000 0.229 204 R C 2.210 178.585 176.300 0.125 0.000 1.136 204 R CA 1.387 57.559 56.100 0.119 0.000 0.952 204 R CB -0.187 30.159 30.300 0.076 0.000 0.848 204 R HN 0.181 nan 8.270 nan 0.000 0.430 205 A N -0.122 122.759 122.820 0.102 0.000 1.972 205 A HA -0.214 4.106 4.320 0.000 0.000 0.219 205 A C 1.906 179.558 177.584 0.113 0.000 1.169 205 A CA 1.777 53.864 52.037 0.083 0.000 0.635 205 A CB -0.752 18.289 19.000 0.068 0.000 0.810 205 A HN 0.548 nan 8.150 nan 0.000 0.446 206 H N -0.984 118.117 119.070 0.051 0.000 2.299 206 H HA -0.188 4.368 4.556 0.000 0.000 0.302 206 H C 2.013 177.390 175.328 0.081 0.000 1.078 206 H CA 2.285 58.366 56.048 0.055 0.000 1.323 206 H CB -0.506 29.289 29.762 0.056 0.000 1.381 206 H HN 0.650 nan 8.280 nan 0.000 0.498 207 H N 0.346 119.388 119.070 -0.045 0.000 2.353 207 H HA -0.124 4.432 4.556 0.000 0.000 0.298 207 H C 1.824 177.098 175.328 -0.090 0.000 1.103 207 H CA 2.139 58.126 56.048 -0.101 0.000 1.293 207 H CB -0.357 29.395 29.762 -0.017 0.000 1.372 207 H HN 0.357 nan 8.280 nan 0.000 0.501 208 N N 0.344 118.952 118.700 -0.153 0.000 2.149 208 N HA -0.122 4.618 4.740 0.000 0.000 0.188 208 N C 2.018 177.426 175.510 -0.170 0.000 1.019 208 N CA 1.393 54.323 53.050 -0.200 0.000 0.857 208 N CB -0.719 37.722 38.487 -0.077 0.000 0.997 208 N HN 0.552 nan 8.380 nan 0.000 0.426 209 A N 1.118 123.865 122.820 -0.122 0.000 1.930 209 A HA 0.000 4.320 4.320 0.000 0.000 0.217 209 A C 2.371 179.872 177.584 -0.139 0.000 1.175 209 A CA 0.761 52.738 52.037 -0.100 0.000 0.627 209 A CB -0.645 18.330 19.000 -0.041 0.000 0.815 209 A HN 0.196 nan 8.150 nan 0.000 0.443 210 L N -0.842 120.253 121.223 -0.214 0.000 2.093 210 L HA -0.180 4.161 4.340 0.000 0.000 0.208 210 L C 2.647 179.440 176.870 -0.128 0.000 1.085 210 L CA 1.714 56.451 54.840 -0.173 0.000 0.755 210 L CB -0.385 41.549 42.059 -0.208 0.000 0.904 210 L HN 0.503 nan 8.230 nan 0.000 0.435 211 E N 0.606 120.685 120.200 -0.202 0.000 2.072 211 E HA -0.177 4.173 4.350 0.000 0.000 0.191 211 E C 2.257 178.793 176.600 -0.107 0.000 0.985 211 E CA 1.229 57.527 56.400 -0.170 0.000 0.801 211 E CB 0.041 29.568 29.700 -0.289 0.000 0.750 211 E HN 0.215 nan 8.360 nan 0.000 0.452 212 R N 0.059 120.492 120.500 -0.112 0.000 2.081 212 R HA -0.137 4.203 4.340 0.000 0.000 0.235 212 R C 2.325 178.575 176.300 -0.083 0.000 1.131 212 R CA 1.641 57.691 56.100 -0.082 0.000 0.960 212 R CB -0.296 29.959 30.300 -0.076 0.000 0.856 212 R HN 0.046 nan 8.270 nan 0.000 0.436 213 K N 1.228 121.574 120.400 -0.089 0.000 2.057 213 K HA -0.156 4.164 4.320 0.000 0.000 0.207 213 K C 2.063 178.604 176.600 -0.099 0.000 1.049 213 K CA 1.410 57.623 56.287 -0.122 0.000 0.931 213 K CB -0.131 32.326 32.500 -0.072 0.000 0.714 213 K HN -0.037 nan 8.250 nan 0.000 0.440 214 R N 0.271 120.774 120.500 0.006 0.000 2.091 214 R HA -0.084 4.256 4.340 0.000 0.000 0.238 214 R C 2.204 178.543 176.300 0.066 0.000 1.136 214 R CA 1.737 57.889 56.100 0.088 0.000 0.959 214 R CB -0.093 30.238 30.300 0.052 0.000 0.856 214 R HN 0.186 nan 8.270 nan 0.000 0.437 215 R N -0.068 120.441 120.500 0.014 0.000 2.092 215 R HA -0.133 4.207 4.340 0.000 0.000 0.231 215 R C 1.953 178.268 176.300 0.025 0.000 1.119 215 R CA 1.567 57.684 56.100 0.028 0.000 0.970 215 R CB -0.379 29.923 30.300 0.003 0.000 0.864 215 R HN 0.301 nan 8.270 nan 0.000 0.440 216 D N 0.051 120.423 120.400 -0.047 0.000 2.117 216 D HA -0.173 4.467 4.640 0.000 0.000 0.197 216 D C 1.826 178.091 176.300 -0.058 0.000 0.987 216 D CA 1.253 55.201 54.000 -0.086 0.000 0.829 216 D CB 0.037 40.724 40.800 -0.188 0.000 0.961 216 D HN 0.238 nan 8.370 nan 0.000 0.460 217 H N -0.219 118.871 119.070 0.032 0.000 2.387 217 H HA -0.052 4.504 4.556 0.000 0.000 0.299 217 H C 2.352 177.711 175.328 0.051 0.000 1.090 217 H CA 0.908 56.974 56.048 0.031 0.000 1.332 217 H CB -0.293 29.478 29.762 0.016 0.000 1.386 217 H HN 0.310 nan 8.280 nan 0.000 0.516 218 I N 0.618 121.298 120.570 0.184 0.000 2.315 218 I HA -0.219 3.951 4.170 0.000 0.000 0.248 218 I C 2.684 178.968 176.117 0.280 0.000 1.117 218 I CA 0.935 62.342 61.300 0.179 0.000 1.404 218 I CB -0.097 38.014 38.000 0.185 0.000 1.071 218 I HN 0.125 nan 8.210 nan 0.000 0.419 219 K N 0.862 121.396 120.400 0.224 0.000 2.057 219 K HA -0.222 4.098 4.320 0.000 0.000 0.207 219 K C 1.592 178.335 176.600 0.238 0.000 1.049 219 K CA 1.835 58.258 56.287 0.226 0.000 0.931 219 K CB -0.039 32.525 32.500 0.106 0.000 0.714 219 K HN 0.214 nan 8.250 nan 0.000 0.440 220 D N 0.184 120.685 120.400 0.168 0.000 2.117 220 D HA -0.099 4.541 4.640 0.000 0.000 0.197 220 D C 1.968 178.366 176.300 0.162 0.000 0.987 220 D CA 1.076 55.164 54.000 0.146 0.000 0.829 220 D CB -0.223 40.643 40.800 0.109 0.000 0.961 220 D HN 0.110 nan 8.370 nan 0.000 0.460 221 S N -0.199 115.581 115.700 0.132 0.000 2.399 221 S HA -0.084 4.386 4.470 0.000 0.000 0.231 221 S C 1.787 176.409 174.600 0.036 0.000 1.022 221 S CA 0.429 58.658 58.200 0.049 0.000 0.983 221 S CB -0.294 62.888 63.200 -0.030 0.000 0.803 221 S HN 0.219 nan 8.310 nan 0.000 0.480 222 F N 1.038 121.030 119.950 0.070 0.000 2.146 222 F HA -0.122 4.405 4.527 0.000 0.000 0.298 222 F C 2.662 178.499 175.800 0.062 0.000 1.096 222 F CA 1.496 59.525 58.000 0.048 0.000 1.275 222 F CB -0.272 38.745 39.000 0.028 0.000 1.008 222 F HN 0.287 nan 8.300 nan 0.000 0.480 223 H N -0.381 118.809 119.070 0.201 0.000 2.387 223 H HA -0.107 4.449 4.556 0.000 0.000 0.299 223 H C 2.255 177.624 175.328 0.068 0.000 1.090 223 H CA 1.798 57.912 56.048 0.109 0.000 1.332 223 H CB -0.156 29.652 29.762 0.078 0.000 1.386 223 H HN 0.123 nan 8.280 nan 0.000 0.516 224 S N 0.445 116.284 115.700 0.231 0.000 2.406 224 S HA -0.050 4.420 4.470 0.000 0.000 0.228 224 S C 2.378 177.030 174.600 0.087 0.000 1.020 224 S CA 0.432 58.712 58.200 0.133 0.000 0.965 224 S CB -0.055 63.189 63.200 0.072 0.000 0.798 224 S HN 0.348 nan 8.310 nan 0.000 0.488 225 L N 1.592 122.856 121.223 0.067 0.000 2.044 225 L HA -0.065 4.275 4.340 0.000 0.000 0.205 225 L C 2.716 179.610 176.870 0.040 0.000 1.075 225 L CA 1.355 56.214 54.840 0.032 0.000 0.747 225 L CB -0.356 41.697 42.059 -0.010 0.000 0.903 225 L HN 0.274 nan 8.230 nan 0.000 0.435 226 R N -0.014 120.520 120.500 0.057 0.000 2.103 226 R HA -0.245 4.095 4.340 0.000 0.000 0.242 226 R C 1.571 177.867 176.300 -0.007 0.000 1.142 226 R CA 2.289 58.394 56.100 0.008 0.000 0.960 226 R CB -0.341 29.928 30.300 -0.051 0.000 0.858 226 R HN 0.377 nan 8.270 nan 0.000 0.439 227 D N -0.215 120.211 120.400 0.043 0.000 2.310 227 D HA -0.048 4.593 4.640 0.000 0.000 0.212 227 D C 1.467 177.772 176.300 0.008 0.000 0.965 227 D CA 1.077 55.104 54.000 0.045 0.000 0.879 227 D CB 0.137 40.999 40.800 0.103 0.000 0.921 227 D HN 0.249 nan 8.370 nan 0.000 0.510 228 S N -0.455 115.245 115.700 -0.000 0.000 2.501 228 S HA 0.026 4.496 4.470 0.000 0.000 0.220 228 S C 1.010 175.546 174.600 -0.105 0.000 0.997 228 S CA -0.179 58.015 58.200 -0.011 0.000 0.919 228 S CB 0.459 63.678 63.200 0.031 0.000 0.778 228 S HN 0.205 nan 8.310 nan 0.000 0.523 229 V N 0.219 120.026 119.914 -0.179 0.000 2.333 229 V HA 0.400 4.520 4.120 0.000 0.000 0.274 229 V C -2.193 173.689 176.094 -0.354 0.000 1.028 229 V CA -2.208 59.835 62.300 -0.429 0.000 0.851 229 V CB 1.005 32.645 31.823 -0.305 0.000 1.000 229 V HN -0.094 nan 8.190 nan 0.000 0.456 230 P HA -0.168 nan 4.420 nan 0.000 0.217 230 P C 1.887 179.092 177.300 -0.159 0.000 1.158 230 P CA 2.032 65.002 63.100 -0.218 0.000 0.887 230 P CB 0.186 31.782 31.700 -0.174 0.000 0.792 231 S N -1.651 113.937 115.700 -0.186 0.000 2.474 231 S HA -0.009 4.461 4.470 0.000 0.000 0.235 231 S C 1.549 176.094 174.600 -0.092 0.000 0.997 231 S CA 0.786 58.917 58.200 -0.116 0.000 0.949 231 S CB -0.685 62.453 63.200 -0.104 0.000 0.766 231 S HN 0.119 nan 8.310 nan 0.000 0.517 232 L N 0.319 121.479 121.223 -0.106 0.000 2.556 232 L HA 0.204 4.544 4.340 0.000 0.000 0.226 232 L C 0.516 177.345 176.870 -0.069 0.000 1.089 232 L CA 0.066 54.860 54.840 -0.078 0.000 0.864 232 L CB -0.043 41.973 42.059 -0.072 0.000 1.067 232 L HN 0.174 nan 8.230 nan 0.000 0.477 233 Q N 0.706 120.465 119.800 -0.069 0.000 2.263 233 Q HA 0.113 4.453 4.340 0.000 0.000 0.289 233 Q C 1.137 177.117 176.000 -0.033 0.000 1.061 233 Q CA 0.873 56.650 55.803 -0.044 0.000 0.927 233 Q CB 0.383 29.098 28.738 -0.039 0.000 1.154 233 Q HN 0.382 nan 8.270 nan 0.000 0.378 234 G N 2.215 111.003 108.800 -0.021 0.000 2.225 234 G HA2 -0.268 3.692 3.960 0.000 0.000 0.267 234 G HA3 -0.268 3.692 3.960 0.000 0.000 0.267 234 G C -0.083 174.801 174.900 -0.026 0.000 1.024 234 G CA 0.308 45.400 45.100 -0.015 0.000 0.784 234 G HN 0.558 nan 8.290 nan 0.000 0.507 235 E N -0.782 119.393 120.200 -0.042 0.000 2.355 235 E HA 0.517 4.867 4.350 0.000 0.000 0.261 235 E C -0.111 176.456 176.600 -0.056 0.000 0.943 235 E CA -0.885 55.489 56.400 -0.044 0.000 0.806 235 E CB 1.314 30.986 29.700 -0.045 0.000 1.286 235 E HN 0.264 nan 8.360 nan 0.000 0.424 236 K N 0.462 120.832 120.400 -0.050 0.000 2.235 236 K HA 0.709 5.029 4.320 0.000 0.000 0.266 236 K C -0.950 175.616 176.600 -0.056 0.000 0.980 236 K CA -0.498 55.755 56.287 -0.056 0.000 0.849 236 K CB 1.822 34.295 32.500 -0.044 0.000 1.098 236 K HN 0.483 nan 8.250 nan 0.000 0.445 237 A N 1.428 124.207 122.820 -0.068 0.000 2.574 237 A HA 0.490 4.810 4.320 0.000 0.000 0.297 237 A C -0.448 177.088 177.584 -0.080 0.000 1.062 237 A CA -0.829 51.171 52.037 -0.061 0.000 0.686 237 A CB 1.224 20.195 19.000 -0.049 0.000 1.285 237 A HN 0.700 nan 8.150 nan 0.000 0.403 238 S N 1.010 116.665 115.700 -0.076 0.000 2.634 238 S HA 0.337 4.807 4.470 0.000 0.000 0.261 238 S C 0.948 175.468 174.600 -0.133 0.000 1.271 238 S CA -0.184 57.952 58.200 -0.107 0.000 0.985 238 S CB 0.567 63.719 63.200 -0.081 0.000 0.968 238 S HN 0.722 nan 8.310 nan 0.000 0.568 239 R N 0.266 120.625 120.500 -0.235 0.000 2.115 239 R HA -0.026 4.314 4.340 0.000 0.000 0.230 239 R C 2.534 178.816 176.300 -0.030 0.000 1.111 239 R CA 1.180 57.077 56.100 -0.338 0.000 0.976 239 R CB -0.910 28.939 30.300 -0.753 0.000 0.870 239 R HN 0.799 nan 8.270 nan 0.000 0.445 240 A N 1.221 124.022 122.820 -0.030 0.000 1.898 240 A HA -0.202 4.118 4.320 0.000 0.000 0.216 240 A C 2.021 179.628 177.584 0.037 0.000 1.181 240 A CA 1.137 53.190 52.037 0.026 0.000 0.620 240 A CB -0.322 18.680 19.000 0.003 0.000 0.819 240 A HN 0.305 nan 8.150 nan 0.000 0.442 241 Q N -0.503 119.304 119.800 0.011 0.000 2.124 241 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 241 Q C 2.010 178.032 176.000 0.037 0.000 0.977 241 Q CA 1.421 57.232 55.803 0.014 0.000 0.850 241 Q CB -0.329 28.404 28.738 -0.009 0.000 0.901 241 Q HN 0.745 nan 8.270 nan 0.000 0.429 242 I N 0.544 121.150 120.570 0.060 0.000 2.179 242 I HA -0.295 3.876 4.170 0.000 0.000 0.242 242 I C 2.147 178.340 176.117 0.126 0.000 1.088 242 I CA 1.115 62.477 61.300 0.104 0.000 1.357 242 I CB -0.267 37.851 38.000 0.196 0.000 1.051 242 I HN 0.201 nan 8.210 nan 0.000 0.409 243 L N 0.198 121.520 121.223 0.166 0.000 2.017 243 L HA -0.222 4.118 4.340 0.000 0.000 0.208 243 L C 2.241 179.161 176.870 0.083 0.000 1.073 243 L CA 1.291 56.206 54.840 0.126 0.000 0.745 243 L CB -0.759 41.387 42.059 0.146 0.000 0.894 243 L HN 0.251 nan 8.230 nan 0.000 0.432 244 D N 0.056 120.499 120.400 0.072 0.000 2.117 244 D HA -0.153 4.487 4.640 0.000 0.000 0.197 244 D C 2.219 178.554 176.300 0.058 0.000 0.987 244 D CA 1.064 55.097 54.000 0.055 0.000 0.829 244 D CB -0.091 40.733 40.800 0.040 0.000 0.961 244 D HN 0.152 nan 8.370 nan 0.000 0.460 245 K N 0.780 121.212 120.400 0.054 0.000 2.155 245 K HA 0.057 4.377 4.320 0.000 0.000 0.203 245 K C 2.041 178.700 176.600 0.097 0.000 1.052 245 K CA 0.666 56.986 56.287 0.055 0.000 0.948 245 K CB -0.353 32.159 32.500 0.020 0.000 0.728 245 K HN 0.057 nan 8.250 nan 0.000 0.448 246 A N 1.006 123.881 122.820 0.093 0.000 1.902 246 A HA -0.142 4.178 4.320 0.000 0.000 0.217 246 A C 2.348 180.024 177.584 0.153 0.000 1.181 246 A CA 2.174 54.289 52.037 0.130 0.000 0.623 246 A CB -0.957 18.096 19.000 0.088 0.000 0.818 246 A HN 0.288 nan 8.150 nan 0.000 0.443 247 T N 0.418 115.034 114.554 0.104 0.000 2.708 247 T HA -0.171 4.179 4.350 0.000 0.000 0.266 247 T C 1.880 176.638 174.700 0.097 0.000 1.037 247 T CA 1.777 63.927 62.100 0.084 0.000 1.146 247 T CB -0.369 68.534 68.868 0.059 0.000 0.865 247 T HN 0.890 nan 8.240 nan 0.000 0.435 248 E N 0.207 120.471 120.200 0.106 0.000 2.110 248 E HA -0.216 4.135 4.350 0.000 0.000 0.193 248 E C 2.090 178.794 176.600 0.172 0.000 0.988 248 E CA 1.119 57.585 56.400 0.111 0.000 0.804 248 E CB -0.624 29.127 29.700 0.085 0.000 0.745 248 E HN 0.602 nan 8.360 nan 0.000 0.458 249 Y N 1.400 121.746 120.300 0.076 0.000 2.293 249 Y HA -0.048 4.502 4.550 0.000 0.000 0.291 249 Y C 1.897 177.897 175.900 0.166 0.000 1.137 249 Y CA 1.245 59.422 58.100 0.128 0.000 1.202 249 Y CB 0.022 38.531 38.460 0.082 0.000 0.990 249 Y HN 0.019 nan 8.280 nan 0.000 0.537 250 I N -0.242 120.359 120.570 0.052 0.000 2.353 250 I HA -0.294 3.877 4.170 0.000 0.000 0.248 250 I C 2.216 178.296 176.117 -0.062 0.000 1.119 250 I CA 1.246 62.516 61.300 -0.051 0.000 1.417 250 I CB -0.340 37.675 38.000 0.024 0.000 1.078 250 I HN 0.305 nan 8.210 nan 0.000 0.421 251 Q N -0.103 119.699 119.800 0.004 0.000 2.046 251 Q HA -0.255 4.085 4.340 0.000 0.000 0.200 251 Q C 2.208 178.205 176.000 -0.005 0.000 0.975 251 Q CA 1.901 57.705 55.803 0.002 0.000 0.836 251 Q CB -0.455 28.303 28.738 0.035 0.000 0.896 251 Q HN 0.510 nan 8.270 nan 0.000 0.428 252 Y N 1.096 121.344 120.300 -0.087 0.000 2.114 252 Y HA -0.275 4.275 4.550 0.000 0.000 0.282 252 Y C 2.083 177.898 175.900 -0.142 0.000 1.165 252 Y CA 1.518 59.564 58.100 -0.090 0.000 1.148 252 Y CB -0.086 38.339 38.460 -0.059 0.000 0.972 252 Y HN 0.044 nan 8.280 nan 0.000 0.504 253 M N 0.025 119.382 119.600 -0.404 0.000 2.229 253 M HA -0.142 4.338 4.480 0.000 0.000 0.264 253 M C 2.353 178.479 176.300 -0.290 0.000 1.063 253 M CA 1.612 56.625 55.300 -0.479 0.000 1.114 253 M CB -1.085 31.221 32.600 -0.490 0.000 1.387 253 M HN 0.316 nan 8.290 nan 0.000 0.420 254 R N 0.707 121.089 120.500 -0.196 0.000 2.148 254 R HA -0.103 4.237 4.340 0.000 0.000 0.223 254 R C 2.288 178.533 176.300 -0.092 0.000 1.088 254 R CA 1.086 57.117 56.100 -0.116 0.000 0.985 254 R CB 0.028 30.274 30.300 -0.090 0.000 0.880 254 R HN 0.435 nan 8.270 nan 0.000 0.451 255 R N -0.487 119.933 120.500 -0.134 0.000 2.210 255 R HA 0.014 4.354 4.340 0.000 0.000 0.203 255 R C 1.790 178.023 176.300 -0.111 0.000 1.010 255 R CA 0.908 56.959 56.100 -0.081 0.000 1.008 255 R CB -0.107 30.147 30.300 -0.077 0.000 0.923 255 R HN 0.040 nan 8.270 nan 0.000 0.469 256 K N 0.797 121.042 120.400 -0.257 0.000 2.076 256 K HA -0.007 4.313 4.320 0.000 0.000 0.204 256 K C 1.401 177.967 176.600 -0.056 0.000 1.051 256 K CA 1.165 57.296 56.287 -0.260 0.000 0.949 256 K CB 0.101 32.309 32.500 -0.487 0.000 0.726 256 K HN 0.122 nan 8.250 nan 0.000 0.443 257 N N 0.369 119.062 118.700 -0.011 0.000 2.216 257 N HA -0.161 4.579 4.740 0.000 0.000 0.183 257 N C 1.662 177.228 175.510 0.095 0.000 1.017 257 N CA 1.056 54.156 53.050 0.084 0.000 0.861 257 N CB -0.429 38.067 38.487 0.016 0.000 0.986 257 N HN 0.337 nan 8.380 nan 0.000 0.428 258 H N 0.620 119.671 119.070 -0.032 0.000 2.352 258 H HA 0.000 4.556 4.556 0.000 0.000 0.299 258 H C 1.537 176.850 175.328 -0.024 0.000 1.097 258 H CA 1.952 57.983 56.048 -0.028 0.000 1.311 258 H CB -0.254 29.480 29.762 -0.045 0.000 1.377 258 H HN 0.049 nan 8.280 nan 0.000 0.504 259 T N 0.054 114.562 114.554 -0.076 0.000 2.867 259 T HA -0.123 4.227 4.350 0.000 0.000 0.268 259 T C 1.715 176.325 174.700 -0.151 0.000 1.057 259 T CA 1.138 63.145 62.100 -0.155 0.000 1.136 259 T CB -0.232 68.551 68.868 -0.142 0.000 0.874 259 T HN 0.503 nan 8.240 nan 0.000 0.466 260 H N 0.843 119.854 119.070 -0.097 0.000 2.326 260 H HA -0.017 4.539 4.556 0.000 0.000 0.301 260 H C 2.505 177.782 175.328 -0.085 0.000 1.081 260 H CA 1.646 57.649 56.048 -0.076 0.000 1.334 260 H CB -0.143 29.584 29.762 -0.058 0.000 1.385 260 H HN 0.270 nan 8.280 nan 0.000 0.504 261 Q N 1.035 120.855 119.800 0.032 0.000 2.119 261 Q HA -0.142 4.198 4.340 0.000 0.000 0.201 261 Q C 2.381 178.329 176.000 -0.088 0.000 0.972 261 Q CA 1.646 57.430 55.803 -0.031 0.000 0.847 261 Q CB -0.159 28.552 28.738 -0.046 0.000 0.903 261 Q HN 0.483 nan 8.270 nan 0.000 0.433 262 Q N -0.419 119.278 119.800 -0.172 0.000 2.084 262 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 262 Q C 0.970 176.913 176.000 -0.096 0.000 0.978 262 Q CA 1.792 57.489 55.803 -0.177 0.000 0.844 262 Q CB 0.016 28.607 28.738 -0.245 0.000 0.898 262 Q HN 0.452 nan 8.270 nan 0.000 0.426 263 D N 0.068 120.423 120.400 -0.075 0.000 2.183 263 D HA -0.082 4.559 4.640 0.000 0.000 0.203 263 D C 1.862 178.150 176.300 -0.021 0.000 0.969 263 D CA 0.770 54.742 54.000 -0.046 0.000 0.842 263 D CB -0.001 40.772 40.800 -0.045 0.000 0.957 263 D HN 0.371 nan 8.370 nan 0.000 0.484 264 I N 1.368 121.933 120.570 -0.009 0.000 2.202 264 I HA -0.216 3.954 4.170 0.000 0.000 0.242 264 I C 1.754 177.863 176.117 -0.014 0.000 1.091 264 I CA 1.026 62.325 61.300 -0.002 0.000 1.368 264 I CB -0.043 37.960 38.000 0.005 0.000 1.058 264 I HN -0.147 nan 8.210 nan 0.000 0.410 265 D N 0.437 120.822 120.400 -0.025 0.000 2.178 265 D HA -0.213 4.427 4.640 0.000 0.000 0.201 265 D C 1.643 177.930 176.300 -0.022 0.000 0.980 265 D CA 1.347 55.332 54.000 -0.024 0.000 0.842 265 D CB -0.336 40.444 40.800 -0.033 0.000 0.948 265 D HN 0.384 nan 8.370 nan 0.000 0.472 266 D N 0.363 120.747 120.400 -0.026 0.000 2.084 266 D HA -0.086 4.554 4.640 0.000 0.000 0.196 266 D C 2.245 178.536 176.300 -0.015 0.000 0.985 266 D CA 0.630 54.617 54.000 -0.022 0.000 0.826 266 D CB -0.087 40.698 40.800 -0.026 0.000 0.978 266 D HN 0.061 nan 8.370 nan 0.000 0.456 267 L N 0.014 121.229 121.223 -0.012 0.000 2.079 267 L HA -0.167 4.173 4.340 0.000 0.000 0.210 267 L C 2.471 179.337 176.870 -0.007 0.000 1.081 267 L CA 0.880 55.716 54.840 -0.008 0.000 0.752 267 L CB -0.395 41.662 42.059 -0.004 0.000 0.896 267 L HN 0.046 nan 8.230 nan 0.000 0.433 268 K N 0.354 120.749 120.400 -0.008 0.000 2.057 268 K HA -0.152 4.168 4.320 0.000 0.000 0.207 268 K C 2.164 178.760 176.600 -0.007 0.000 1.049 268 K CA 1.462 57.744 56.287 -0.007 0.000 0.931 268 K CB -0.310 32.185 32.500 -0.009 0.000 0.714 268 K HN 0.355 nan 8.250 nan 0.000 0.440 269 R N 0.686 121.181 120.500 -0.009 0.000 2.115 269 R HA -0.072 4.268 4.340 0.000 0.000 0.230 269 R C 2.479 178.775 176.300 -0.007 0.000 1.111 269 R CA 1.038 57.133 56.100 -0.008 0.000 0.976 269 R CB -0.097 30.197 30.300 -0.009 0.000 0.870 269 R HN 0.344 nan 8.270 nan 0.000 0.445 270 Q N 0.221 120.016 119.800 -0.007 0.000 2.016 270 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 270 Q C 1.685 177.682 176.000 -0.004 0.000 0.978 270 Q CA 1.146 56.946 55.803 -0.006 0.000 0.833 270 Q CB -0.035 28.700 28.738 -0.006 0.000 0.895 270 Q HN 0.286 nan 8.270 nan 0.000 0.427 271 N N 0.662 119.360 118.700 -0.004 0.000 2.223 271 N HA -0.113 4.627 4.740 0.000 0.000 0.185 271 N C 1.528 177.036 175.510 -0.003 0.000 1.016 271 N CA 1.249 54.297 53.050 -0.003 0.000 0.863 271 N CB -0.304 38.181 38.487 -0.003 0.000 0.983 271 N HN 0.236 nan 8.380 nan 0.000 0.429 272 A N 0.957 123.774 122.820 -0.004 0.000 1.898 272 A HA -0.031 4.289 4.320 0.000 0.000 0.216 272 A C 2.331 179.913 177.584 -0.003 0.000 1.181 272 A CA 0.824 52.859 52.037 -0.003 0.000 0.620 272 A CB -0.613 18.384 19.000 -0.004 0.000 0.819 272 A HN 0.197 nan 8.150 nan 0.000 0.442 273 L N -0.619 120.602 121.223 -0.003 0.000 2.027 273 L HA -0.162 4.178 4.340 0.000 0.000 0.206 273 L C 2.588 179.456 176.870 -0.003 0.000 1.074 273 L CA 1.105 55.944 54.840 -0.003 0.000 0.745 273 L CB -0.629 41.428 42.059 -0.003 0.000 0.898 273 L HN 0.377 nan 8.230 nan 0.000 0.433 274 L N -0.362 120.859 121.223 -0.003 0.000 2.043 274 L HA -0.253 4.087 4.340 0.000 0.000 0.212 274 L C 2.503 179.372 176.870 -0.002 0.000 1.075 274 L CA 1.435 56.274 54.840 -0.002 0.000 0.752 274 L CB -0.616 41.442 42.059 -0.002 0.000 0.891 274 L HN 0.323 nan 8.230 nan 0.000 0.432 275 E N -0.400 119.798 120.200 -0.002 0.000 2.160 275 E HA -0.296 4.054 4.350 0.000 0.000 0.195 275 E C 2.189 178.788 176.600 -0.002 0.000 0.991 275 E CA 1.159 57.557 56.400 -0.002 0.000 0.810 275 E CB -0.065 29.634 29.700 -0.002 0.000 0.742 275 E HN 0.490 nan 8.360 nan 0.000 0.466 276 Q N 0.759 120.558 119.800 -0.002 0.000 2.050 276 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 276 Q C 2.120 178.119 176.000 -0.002 0.000 0.980 276 Q CA 1.462 57.264 55.803 -0.002 0.000 0.840 276 Q CB 0.093 28.829 28.738 -0.002 0.000 0.898 276 Q HN 0.330 nan 8.270 nan 0.000 0.424 277 Q N -0.389 119.410 119.800 -0.002 0.000 2.002 277 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 277 Q C 2.218 178.217 176.000 -0.001 0.000 0.988 277 Q CA 1.918 57.720 55.803 -0.001 0.000 0.843 277 Q CB -0.142 28.596 28.738 -0.002 0.000 0.908 277 Q HN 0.252 nan 8.270 nan 0.000 0.420 278 V N 0.948 120.861 119.914 -0.001 0.000 2.453 278 V HA -0.317 3.803 4.120 0.000 0.000 0.252 278 V C 2.255 178.348 176.094 -0.001 0.000 1.068 278 V CA 2.053 64.352 62.300 -0.001 0.000 1.070 278 V CB -0.554 31.268 31.823 -0.001 0.000 0.664 278 V HN 0.245 nan 8.190 nan 0.000 0.461 279 R N 0.903 121.402 120.500 -0.001 0.000 2.064 279 R HA 0.041 4.381 4.340 0.000 0.000 0.228 279 R C 1.684 177.984 176.300 -0.001 0.000 1.144 279 R CA 1.543 57.642 56.100 -0.001 0.000 0.932 279 R CB -0.762 29.538 30.300 -0.001 0.000 0.833 279 R HN 0.440 nan 8.270 nan 0.000 0.429 280 A N 0.438 123.257 122.820 -0.001 0.000 2.958 280 A HA 0.335 4.655 4.320 0.000 0.000 0.247 280 A C -0.659 176.925 177.584 -0.001 0.000 1.679 280 A CA 0.075 52.111 52.037 -0.001 0.000 1.345 280 A CB -0.703 18.297 19.000 -0.001 0.000 1.013 280 A HN 0.231 nan 8.150 nan 0.000 0.641 281 L N -1.848 119.374 121.223 -0.001 0.000 2.653 281 L HA 0.749 5.089 4.340 0.000 0.000 0.257 281 L C 0.258 177.128 176.870 -0.001 0.000 0.969 281 L CA 0.828 55.668 54.840 -0.001 0.000 0.869 281 L CB 1.723 43.781 42.059 -0.001 0.000 1.439 281 L HN 0.650 nan 8.230 nan 0.000 0.414 282 G N 1.489 110.289 108.800 -0.001 0.000 2.341 282 G HA2 0.292 4.252 3.960 0.000 0.000 0.059 282 G HA3 0.292 4.252 3.960 0.000 0.000 0.059 282 G C -0.034 174.866 174.900 -0.000 0.000 0.897 282 G CA 0.073 45.173 45.100 -0.001 0.000 1.142 282 G HN 1.151 nan 8.290 nan 0.000 0.433 283 G N 0.390 109.190 108.800 -0.000 0.000 4.644 283 G HA2 0.476 4.436 3.960 0.000 0.000 0.307 283 G HA3 0.476 4.436 3.960 0.000 0.000 0.307 283 G C 0.685 175.585 174.900 -0.000 0.000 1.331 283 G CA 0.524 45.624 45.100 -0.000 0.000 1.059 283 G HN 0.849 nan 8.290 nan 0.000 0.590 284 C N 0.000 119.300 119.300 -0.000 0.000 2.653 284 C HA 0.000 4.460 4.460 0.000 0.000 0.325 284 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 284 C CB 0.000 27.740 27.740 -0.001 0.000 2.134 284 C HN 0.000 nan 8.230 nan 0.000 0.568