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 3id3_1_A DATA FIRST_RESID 221 DATA SEQUENCE MIEPVLENVQ PNSAASKAGL QAGDRIVKVD GQPLTQWVTF VMLVRDNPGK DATA SEQUENCE SLALEIERQG SPLSLTLIPE SKPGNGKAIG FVGAEPKVI 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 221 M HA 0.000 nan 4.480 nan 0.000 0.227 221 M C 0.000 176.327 176.300 0.045 0.000 1.140 221 M CA 0.000 55.326 55.300 0.044 0.000 0.988 221 M CB 0.000 32.619 32.600 0.031 0.000 1.302 222 I N 3.251 123.860 120.570 0.065 0.000 2.587 222 I HA 0.045 4.242 4.170 0.044 0.000 0.284 222 I C 0.317 176.483 176.117 0.083 0.000 1.134 222 I CA 0.411 61.738 61.300 0.045 0.000 1.410 222 I CB 0.507 38.541 38.000 0.058 0.000 1.392 222 I HN 0.327 nan 8.210 nan 0.000 0.545 223 E N 8.575 128.786 120.200 0.019 0.000 2.354 223 E HA 0.170 4.546 4.350 0.044 0.000 0.269 223 E C -1.993 174.657 176.600 0.083 0.000 1.036 223 E CA -1.732 54.693 56.400 0.042 0.000 0.876 223 E CB 0.867 30.564 29.700 -0.005 0.000 1.009 223 E HN 0.287 nan 8.360 nan 0.000 0.416 224 P HA 0.058 nan 4.420 nan 0.000 0.228 224 P C -1.220 176.149 177.300 0.116 0.000 1.748 224 P CA 0.154 63.421 63.100 0.278 0.000 0.909 224 P CB -0.043 31.754 31.700 0.162 0.000 1.882 225 V N 1.533 121.449 119.914 0.004 0.000 2.487 225 V HA 0.263 4.409 4.120 0.044 0.000 0.298 225 V C 0.363 176.383 176.094 -0.124 0.000 1.028 225 V CA -0.914 61.358 62.300 -0.046 0.000 0.860 225 V CB 2.204 33.996 31.823 -0.052 0.000 0.991 225 V HN 0.082 nan 8.190 nan 0.000 0.427 226 L N 3.174 124.357 121.223 -0.068 0.000 2.367 226 L HA 0.317 4.684 4.340 0.044 0.000 0.275 226 L C 1.284 178.099 176.870 -0.091 0.000 1.129 226 L CA -0.007 54.784 54.840 -0.082 0.000 0.839 226 L CB 0.743 42.815 42.059 0.021 0.000 1.133 226 L HN 0.731 nan 8.230 nan 0.000 0.453 227 E N 2.642 122.767 120.200 -0.126 0.000 2.216 227 E HA -0.004 4.373 4.350 0.044 0.000 0.192 227 E C 0.019 176.590 176.600 -0.049 0.000 0.973 227 E CA 0.504 56.849 56.400 -0.091 0.000 0.851 227 E CB 0.474 30.105 29.700 -0.116 0.000 0.804 227 E HN 0.685 nan 8.360 nan 0.000 0.477 228 N N -1.183 117.497 118.700 -0.034 0.000 2.367 228 N HA 0.309 5.076 4.740 0.044 0.000 0.278 228 N C -2.097 173.432 175.510 0.032 0.000 1.117 228 N CA -0.632 52.417 53.050 -0.002 0.000 0.867 228 N CB 1.967 40.451 38.487 -0.005 0.000 1.649 228 N HN -0.162 nan 8.380 nan 0.000 0.479 229 V N 2.641 122.578 119.914 0.038 0.000 2.448 229 V HA 0.424 4.570 4.120 0.044 0.000 0.295 229 V C -0.303 175.820 176.094 0.048 0.000 1.025 229 V CA -0.660 61.676 62.300 0.060 0.000 0.859 229 V CB 1.376 33.235 31.823 0.059 0.000 0.988 229 V HN 0.650 nan 8.190 nan 0.000 0.431 230 Q N 5.559 125.393 119.800 0.057 0.000 2.293 230 Q HA 0.365 4.732 4.340 0.044 0.000 0.251 230 Q C -2.469 173.551 176.000 0.034 0.000 0.930 230 Q CA -1.688 54.138 55.803 0.039 0.000 0.893 230 Q CB 0.833 29.593 28.738 0.037 0.000 1.215 230 Q HN 0.461 nan 8.270 nan 0.000 0.425 231 P HA -0.039 nan 4.420 nan 0.000 0.269 231 P C -0.987 176.324 177.300 0.018 0.000 1.209 231 P CA -0.042 63.069 63.100 0.018 0.000 0.776 231 P CB 0.334 32.040 31.700 0.011 0.000 0.876 232 N N -1.427 117.284 118.700 0.019 0.000 2.714 232 N HA -0.148 4.619 4.740 0.044 0.000 0.252 232 N C -0.417 175.106 175.510 0.022 0.000 1.014 232 N CA 0.688 53.748 53.050 0.018 0.000 0.735 232 N CB -1.297 37.196 38.487 0.010 0.000 0.924 232 N HN 0.561 nan 8.380 nan 0.000 0.540 233 S N -2.041 113.680 115.700 0.034 0.000 2.715 233 S HA 0.846 5.342 4.470 0.044 0.000 0.307 233 S C 1.247 175.882 174.600 0.057 0.000 1.119 233 S CA -0.459 57.769 58.200 0.047 0.000 0.937 233 S CB 1.971 65.208 63.200 0.061 0.000 1.150 233 S HN 0.196 nan 8.310 nan 0.000 0.521 234 A N 0.986 123.848 122.820 0.069 0.000 1.908 234 A HA 0.128 4.474 4.320 0.044 0.000 0.218 234 A C 2.319 179.954 177.584 0.085 0.000 1.181 234 A CA 2.138 54.218 52.037 0.070 0.000 0.627 234 A CB -1.714 17.329 19.000 0.071 0.000 0.818 234 A HN 1.411 nan 8.150 nan 0.000 0.445 235 A N 0.172 123.057 122.820 0.108 0.000 1.898 235 A HA -0.085 4.262 4.320 0.044 0.000 0.216 235 A C 2.551 180.188 177.584 0.088 0.000 1.181 235 A CA 2.416 54.528 52.037 0.125 0.000 0.620 235 A CB -1.006 18.093 19.000 0.165 0.000 0.819 235 A HN 1.035 nan 8.150 nan 0.000 0.442 236 S N 0.032 115.775 115.700 0.071 0.000 2.368 236 S HA -0.178 4.318 4.470 0.044 0.000 0.224 236 S C 1.868 176.495 174.600 0.044 0.000 1.029 236 S CA 1.494 59.725 58.200 0.052 0.000 0.988 236 S CB -0.413 62.812 63.200 0.042 0.000 0.838 236 S HN 0.583 nan 8.310 nan 0.000 0.462 237 K N 1.632 122.058 120.400 0.044 0.000 2.097 237 K HA 0.104 4.451 4.320 0.044 0.000 0.206 237 K C 2.410 179.034 176.600 0.039 0.000 1.049 237 K CA 1.168 57.477 56.287 0.037 0.000 0.933 237 K CB -0.498 32.023 32.500 0.036 0.000 0.717 237 K HN 0.530 nan 8.250 nan 0.000 0.442 238 A N 0.338 123.188 122.820 0.050 0.000 2.119 238 A HA 0.064 4.411 4.320 0.044 0.000 0.217 238 A C 1.550 179.160 177.584 0.043 0.000 1.153 238 A CA 1.247 53.315 52.037 0.051 0.000 0.692 238 A CB -0.417 18.626 19.000 0.071 0.000 0.799 238 A HN 0.450 nan 8.150 nan 0.000 0.458 239 G N -1.726 107.099 108.800 0.042 0.000 2.141 239 G HA2 -0.185 3.802 3.960 0.044 0.000 0.231 239 G HA3 -0.185 3.802 3.960 0.044 0.000 0.231 239 G C 0.075 174.997 174.900 0.035 0.000 0.984 239 G CA 0.119 45.239 45.100 0.033 0.000 0.660 239 G HN 0.416 nan 8.290 nan 0.000 0.525 240 L N -0.083 121.169 121.223 0.049 0.000 2.461 240 L HA 0.500 4.866 4.340 0.044 0.000 0.272 240 L C 0.874 177.770 176.870 0.044 0.000 1.197 240 L CA 0.280 55.150 54.840 0.050 0.000 0.836 240 L CB 0.746 42.853 42.059 0.080 0.000 1.105 240 L HN 0.339 nan 8.230 nan 0.000 0.477 241 Q N 0.949 120.769 119.800 0.033 0.000 2.421 241 Q HA 0.566 4.933 4.340 0.044 0.000 0.280 241 Q C -0.760 175.251 176.000 0.018 0.000 1.085 241 Q CA -1.000 54.818 55.803 0.024 0.000 0.807 241 Q CB 2.249 30.995 28.738 0.015 0.000 1.405 241 Q HN 0.736 nan 8.270 nan 0.000 0.419 242 A N 0.428 123.255 122.820 0.012 0.000 2.565 242 A HA 0.374 4.721 4.320 0.044 0.000 0.237 242 A C 1.186 178.765 177.584 -0.009 0.000 1.053 242 A CA 1.377 53.413 52.037 -0.002 0.000 0.755 242 A CB -0.787 18.208 19.000 -0.007 0.000 0.980 242 A HN 1.097 nan 8.150 nan 0.000 0.506 243 G N 1.897 110.686 108.800 -0.018 0.000 2.234 243 G HA2 -0.196 3.791 3.960 0.044 0.000 0.235 243 G HA3 -0.196 3.791 3.960 0.044 0.000 0.235 243 G C -0.017 174.873 174.900 -0.017 0.000 0.997 243 G CA 0.291 45.380 45.100 -0.020 0.000 0.623 243 G HN 0.849 nan 8.290 nan 0.000 0.514 244 D N 0.704 121.097 120.400 -0.011 0.000 2.424 244 D HA 0.434 5.100 4.640 0.044 0.000 0.244 244 D C 0.738 177.025 176.300 -0.023 0.000 1.134 244 D CA 0.164 54.156 54.000 -0.013 0.000 0.881 244 D CB 0.859 41.655 40.800 -0.006 0.000 1.191 244 D HN 0.520 nan 8.370 nan 0.000 0.445 245 R N 2.718 123.200 120.500 -0.031 0.000 2.393 245 R HA 0.305 4.671 4.340 0.044 0.000 0.310 245 R C -0.419 175.836 176.300 -0.075 0.000 0.968 245 R CA -0.734 55.342 56.100 -0.039 0.000 0.867 245 R CB 0.643 30.927 30.300 -0.027 0.000 1.124 245 R HN 0.304 nan 8.270 nan 0.000 0.450 246 I N 5.927 126.419 120.570 -0.130 0.000 2.452 246 I HA 0.025 4.222 4.170 0.044 0.000 0.287 246 I C 0.905 176.947 176.117 -0.125 0.000 1.079 246 I CA 0.127 61.292 61.300 -0.225 0.000 1.387 246 I CB 1.235 38.901 38.000 -0.556 0.000 1.404 246 I HN 0.606 nan 8.210 nan 0.000 0.522 247 V N 6.309 126.169 119.914 -0.090 0.000 2.911 247 V HA 0.145 4.291 4.120 0.044 0.000 0.237 247 V C 0.590 176.666 176.094 -0.030 0.000 1.156 247 V CA 0.779 63.053 62.300 -0.044 0.000 1.180 247 V CB 0.181 31.986 31.823 -0.030 0.000 0.932 247 V HN 0.678 nan 8.190 nan 0.000 0.483 248 K N -0.304 120.079 120.400 -0.029 0.000 2.469 248 K HA 0.717 5.063 4.320 0.044 0.000 0.254 248 K C -1.661 174.942 176.600 0.006 0.000 0.939 248 K CA -0.448 55.835 56.287 -0.006 0.000 0.812 248 K CB 3.243 35.742 32.500 -0.001 0.000 1.301 248 K HN -0.085 nan 8.250 nan 0.000 0.433 249 V N 2.437 122.370 119.914 0.031 0.000 2.444 249 V HA 0.185 4.331 4.120 0.044 0.000 0.294 249 V C -0.540 175.575 176.094 0.034 0.000 1.022 249 V CA -0.700 61.633 62.300 0.055 0.000 0.850 249 V CB 1.427 33.316 31.823 0.112 0.000 0.992 249 V HN 0.882 nan 8.190 nan 0.000 0.426 250 D N 4.244 124.661 120.400 0.028 0.000 2.751 250 D HA -0.200 4.466 4.640 0.044 0.000 0.233 250 D C 1.365 177.672 176.300 0.012 0.000 1.149 250 D CA 1.863 55.873 54.000 0.017 0.000 0.682 250 D CB -1.067 39.741 40.800 0.013 0.000 1.068 250 D HN 1.435 nan 8.370 nan 0.000 0.429 251 G N -1.210 107.597 108.800 0.011 0.000 2.234 251 G HA2 -0.341 3.646 3.960 0.044 0.000 0.260 251 G HA3 -0.341 3.646 3.960 0.044 0.000 0.260 251 G C 0.146 175.050 174.900 0.007 0.000 0.987 251 G CA 0.328 45.432 45.100 0.007 0.000 0.625 251 G HN 0.378 nan 8.290 nan 0.000 0.532 252 Q N 1.086 120.893 119.800 0.011 0.000 2.274 252 Q HA 0.480 4.846 4.340 0.044 0.000 0.256 252 Q C -2.484 173.523 176.000 0.012 0.000 0.927 252 Q CA -1.995 53.815 55.803 0.011 0.000 0.939 252 Q CB 1.520 30.264 28.738 0.011 0.000 1.201 252 Q HN 0.271 nan 8.270 nan 0.000 0.426 253 P HA 0.211 nan 4.420 nan 0.000 0.275 253 P C -0.917 176.391 177.300 0.014 0.000 1.228 253 P CA -0.435 62.670 63.100 0.008 0.000 0.786 253 P CB 0.650 32.354 31.700 0.007 0.000 0.927 254 L N -0.374 120.858 121.223 0.015 0.000 2.376 254 L HA 0.845 5.212 4.340 0.044 0.000 0.258 254 L C 0.497 177.383 176.870 0.027 0.000 1.013 254 L CA -0.365 54.491 54.840 0.027 0.000 0.822 254 L CB 1.193 43.278 42.059 0.044 0.000 1.388 254 L HN 0.383 nan 8.230 nan 0.000 0.413 255 T N -3.774 110.805 114.554 0.042 0.000 3.041 255 T HA 0.399 4.775 4.350 0.044 0.000 0.276 255 T C 0.262 175.007 174.700 0.075 0.000 0.948 255 T CA -0.021 62.106 62.100 0.045 0.000 0.885 255 T CB 0.013 68.901 68.868 0.034 0.000 1.175 255 T HN 0.656 nan 8.240 nan 0.000 0.529 256 Q N -0.126 119.733 119.800 0.098 0.000 2.356 256 Q HA 0.331 4.697 4.340 0.044 0.000 0.270 256 Q C -0.179 175.957 176.000 0.226 0.000 1.058 256 Q CA -1.021 54.869 55.803 0.145 0.000 0.802 256 Q CB 2.227 31.029 28.738 0.106 0.000 1.303 256 Q HN 0.340 nan 8.270 nan 0.000 0.444 257 W N 3.336 124.680 121.300 0.073 0.000 2.342 257 W HA -0.209 4.474 4.660 0.037 0.000 0.297 257 W C 1.236 177.835 176.519 0.133 0.000 1.213 257 W CA 1.757 59.177 57.345 0.126 0.000 1.251 257 W CB 0.198 29.716 29.460 0.098 0.000 1.136 257 W HN 0.587 nan 8.180 nan 0.000 0.526 258 V N 1.414 121.408 119.914 0.134 0.000 2.407 258 V HA -0.294 3.852 4.120 0.044 0.000 0.248 258 V C 2.140 178.191 176.094 -0.072 0.000 1.055 258 V CA 2.868 65.162 62.300 -0.010 0.000 1.049 258 V CB -0.740 31.112 31.823 0.048 0.000 0.662 258 V HN 0.177 nan 8.190 nan 0.000 0.455 259 T N 0.339 114.890 114.554 -0.005 0.000 2.708 259 T HA -0.193 4.183 4.350 0.044 0.000 0.266 259 T C 1.624 176.307 174.700 -0.029 0.000 1.037 259 T CA 2.049 64.144 62.100 -0.009 0.000 1.146 259 T CB -0.492 68.396 68.868 0.034 0.000 0.865 259 T HN 0.584 nan 8.240 nan 0.000 0.435 260 F N 2.182 122.006 119.950 -0.211 0.000 2.102 260 F HA -0.077 4.459 4.527 0.015 0.000 0.298 260 F C 2.251 177.810 175.800 -0.400 0.000 1.105 260 F CA 0.527 58.353 58.000 -0.291 0.000 1.239 260 F CB -0.802 37.992 39.000 -0.342 0.000 0.991 260 F HN -0.080 nan 8.300 nan 0.000 0.474 261 V N 0.711 120.217 119.914 -0.680 0.000 2.343 261 V HA -0.362 3.785 4.120 0.044 0.000 0.247 261 V C 2.560 178.379 176.094 -0.459 0.000 1.051 261 V CA 2.217 64.089 62.300 -0.714 0.000 1.036 261 V CB -0.702 30.746 31.823 -0.626 0.000 0.654 261 V HN 0.384 nan 8.190 nan 0.000 0.451 262 M N -0.820 118.596 119.600 -0.307 0.000 2.080 262 M HA -0.207 4.300 4.480 0.044 0.000 0.260 262 M C 2.186 178.348 176.300 -0.230 0.000 1.068 262 M CA 2.012 57.180 55.300 -0.219 0.000 1.109 262 M CB -0.453 32.065 32.600 -0.137 0.000 1.342 262 M HN 0.285 nan 8.290 nan 0.000 0.405 263 L N -0.929 120.151 121.223 -0.238 0.000 2.046 263 L HA -0.207 4.159 4.340 0.044 0.000 0.208 263 L C 2.384 179.092 176.870 -0.270 0.000 1.077 263 L CA 0.947 55.664 54.840 -0.205 0.000 0.747 263 L CB -0.753 41.222 42.059 -0.140 0.000 0.896 263 L HN 0.132 nan 8.230 nan 0.000 0.432 264 V N -0.418 119.233 119.914 -0.437 0.000 2.295 264 V HA -0.256 3.890 4.120 0.044 0.000 0.246 264 V C 2.730 178.623 176.094 -0.336 0.000 1.049 264 V CA 1.566 63.605 62.300 -0.436 0.000 1.024 264 V CB -0.635 30.800 31.823 -0.647 0.000 0.648 264 V HN 0.410 nan 8.190 nan 0.000 0.447 265 R N 0.247 120.530 120.500 -0.362 0.000 2.103 265 R HA -0.174 4.192 4.340 0.044 0.000 0.242 265 R C 1.828 177.987 176.300 -0.235 0.000 1.142 265 R CA 1.745 57.644 56.100 -0.336 0.000 0.960 265 R CB -0.877 29.237 30.300 -0.311 0.000 0.858 265 R HN 0.517 nan 8.270 nan 0.000 0.439 266 D N 0.028 120.312 120.400 -0.193 0.000 2.363 266 D HA -0.005 4.661 4.640 0.044 0.000 0.220 266 D C 0.171 176.403 176.300 -0.113 0.000 0.994 266 D CA 0.585 54.504 54.000 -0.135 0.000 0.890 266 D CB 0.023 40.755 40.800 -0.113 0.000 0.906 266 D HN 0.143 nan 8.370 nan 0.000 0.530 267 N N 0.859 119.482 118.700 -0.127 0.000 2.610 267 N HA 0.149 4.915 4.740 0.044 0.000 0.307 267 N C -2.730 172.731 175.510 -0.082 0.000 1.813 267 N CA -0.948 52.046 53.050 -0.093 0.000 0.901 267 N CB 1.696 40.131 38.487 -0.087 0.000 1.354 267 N HN 0.018 nan 8.380 nan 0.000 0.491 268 P HA 0.055 nan 4.420 nan 0.000 0.264 268 P C 1.050 178.333 177.300 -0.028 0.000 1.193 268 P CA 0.922 63.992 63.100 -0.049 0.000 0.763 268 P CB 0.422 32.097 31.700 -0.041 0.000 0.810 269 G N 2.053 110.844 108.800 -0.015 0.000 2.175 269 G HA2 -0.269 3.718 3.960 0.044 0.000 0.265 269 G HA3 -0.269 3.718 3.960 0.044 0.000 0.265 269 G C -0.135 174.759 174.900 -0.010 0.000 0.979 269 G CA 0.022 45.118 45.100 -0.007 0.000 0.663 269 G HN 0.591 nan 8.290 nan 0.000 0.533 270 K N 0.650 121.039 120.400 -0.018 0.000 2.206 270 K HA 0.552 4.899 4.320 0.044 0.000 0.264 270 K C -0.162 176.432 176.600 -0.009 0.000 0.967 270 K CA -0.628 55.650 56.287 -0.015 0.000 0.844 270 K CB 1.890 34.376 32.500 -0.024 0.000 1.099 270 K HN 0.053 nan 8.250 nan 0.000 0.441 271 S N 3.002 118.701 115.700 -0.001 0.000 2.498 271 S HA 0.111 4.607 4.470 0.044 0.000 0.281 271 S C 0.168 174.773 174.600 0.008 0.000 1.265 271 S CA -0.382 57.822 58.200 0.007 0.000 1.071 271 S CB -0.099 63.106 63.200 0.009 0.000 0.894 271 S HN 0.319 nan 8.310 nan 0.000 0.491 272 L N 3.006 124.240 121.223 0.018 0.000 2.282 272 L HA 0.545 4.912 4.340 0.044 0.000 0.288 272 L C 0.424 177.320 176.870 0.043 0.000 1.033 272 L CA -0.806 54.053 54.840 0.030 0.000 0.807 272 L CB 1.056 43.142 42.059 0.045 0.000 1.209 272 L HN 0.606 nan 8.230 nan 0.000 0.423 273 A N 5.928 128.768 122.820 0.035 0.000 2.350 273 A HA 0.569 4.916 4.320 0.044 0.000 0.293 273 A C -0.279 177.327 177.584 0.037 0.000 1.231 273 A CA -0.326 51.729 52.037 0.031 0.000 0.883 273 A CB -0.061 18.951 19.000 0.020 0.000 1.133 273 A HN 0.668 nan 8.150 nan 0.000 0.533 274 L N 2.365 123.611 121.223 0.038 0.000 2.295 274 L HA 0.425 4.792 4.340 0.044 0.000 0.285 274 L C 0.467 177.340 176.870 0.005 0.000 1.035 274 L CA -0.328 54.528 54.840 0.026 0.000 0.806 274 L CB 1.582 43.658 42.059 0.029 0.000 1.214 274 L HN 0.818 nan 8.230 nan 0.000 0.426 275 E N 4.723 124.918 120.200 -0.008 0.000 2.134 275 E HA 0.502 4.878 4.350 0.044 0.000 0.278 275 E C -0.963 175.618 176.600 -0.033 0.000 0.959 275 E CA -0.598 55.794 56.400 -0.014 0.000 0.783 275 E CB 1.337 31.032 29.700 -0.010 0.000 1.095 275 E HN 0.556 nan 8.360 nan 0.000 0.399 276 I N 0.419 120.971 120.570 -0.030 0.000 3.023 276 I HA 0.602 4.798 4.170 0.044 0.000 0.312 276 I C -0.711 175.390 176.117 -0.026 0.000 1.056 276 I CA -0.951 60.325 61.300 -0.041 0.000 1.033 276 I CB 1.991 39.966 38.000 -0.041 0.000 1.233 276 I HN 0.455 nan 8.210 nan 0.000 0.462 277 E N 2.956 123.140 120.200 -0.027 0.000 2.199 277 E HA 0.459 4.835 4.350 0.044 0.000 0.265 277 E C -1.366 175.224 176.600 -0.016 0.000 0.882 277 E CA -0.942 55.447 56.400 -0.018 0.000 0.759 277 E CB 1.751 31.440 29.700 -0.017 0.000 1.148 277 E HN 0.695 nan 8.360 nan 0.000 0.412 278 R N 3.758 124.252 120.500 -0.011 0.000 2.502 278 R HA 0.129 4.495 4.340 0.044 0.000 0.300 278 R C -0.659 175.637 176.300 -0.007 0.000 0.984 278 R CA -0.211 55.884 56.100 -0.009 0.000 0.882 278 R CB 0.826 31.122 30.300 -0.006 0.000 1.180 278 R HN 0.580 nan 8.270 nan 0.000 0.444 279 Q N 2.161 121.957 119.800 -0.007 0.000 2.481 279 Q HA -0.212 4.154 4.340 0.044 0.000 0.272 279 Q C 0.576 176.572 176.000 -0.006 0.000 1.157 279 Q CA 1.539 57.338 55.803 -0.006 0.000 0.935 279 Q CB -1.629 27.106 28.738 -0.005 0.000 1.338 279 Q HN 1.238 nan 8.270 nan 0.000 0.494 280 G N -1.686 107.110 108.800 -0.007 0.000 2.179 280 G HA2 -0.308 3.679 3.960 0.044 0.000 0.260 280 G HA3 -0.308 3.679 3.960 0.044 0.000 0.260 280 G C 0.139 175.035 174.900 -0.006 0.000 0.977 280 G CA 0.476 45.572 45.100 -0.006 0.000 0.641 280 G HN 0.451 nan 8.290 nan 0.000 0.533 281 S N 1.483 117.179 115.700 -0.006 0.000 2.532 281 S HA 0.726 5.223 4.470 0.044 0.000 0.301 281 S C -2.623 171.974 174.600 -0.006 0.000 1.083 281 S CA -1.091 57.106 58.200 -0.005 0.000 1.025 281 S CB 2.763 65.961 63.200 -0.003 0.000 1.056 281 S HN 0.202 nan 8.310 nan 0.000 0.494 282 P HA 0.518 nan 4.420 nan 0.000 0.284 282 P C -1.277 176.020 177.300 -0.004 0.000 1.253 282 P CA -0.453 62.644 63.100 -0.006 0.000 0.800 282 P CB 0.511 32.208 31.700 -0.005 0.000 0.961 283 L N 1.344 122.564 121.223 -0.005 0.000 2.401 283 L HA 0.436 4.803 4.340 0.044 0.000 0.266 283 L C -0.093 176.777 176.870 -0.001 0.000 0.991 283 L CA -0.586 54.253 54.840 -0.002 0.000 0.818 283 L CB 2.300 44.359 42.059 -0.001 0.000 1.321 283 L HN 0.211 nan 8.230 nan 0.000 0.413 284 S N 3.594 119.295 115.700 0.003 0.000 2.429 284 S HA 0.734 5.230 4.470 0.044 0.000 0.302 284 S C -0.470 174.136 174.600 0.010 0.000 1.115 284 S CA -0.488 57.716 58.200 0.005 0.000 1.095 284 S CB 0.665 63.868 63.200 0.006 0.000 0.987 284 S HN 0.306 nan 8.310 nan 0.000 0.474 285 L N 2.046 123.277 121.223 0.014 0.000 2.350 285 L HA 0.618 4.985 4.340 0.044 0.000 0.260 285 L C -0.256 176.632 176.870 0.029 0.000 1.015 285 L CA -0.846 54.007 54.840 0.022 0.000 0.821 285 L CB 2.419 44.493 42.059 0.025 0.000 1.370 285 L HN 0.405 nan 8.230 nan 0.000 0.416 286 T N 2.398 116.971 114.554 0.033 0.000 2.797 286 T HA 0.601 4.977 4.350 0.044 0.000 0.279 286 T C -0.827 173.902 174.700 0.049 0.000 0.991 286 T CA -0.306 61.816 62.100 0.037 0.000 0.979 286 T CB 1.661 70.545 68.868 0.027 0.000 0.943 286 T HN 0.293 nan 8.240 nan 0.000 0.444 287 L N 4.520 125.779 121.223 0.060 0.000 2.356 287 L HA 0.675 5.042 4.340 0.044 0.000 0.277 287 L C -1.341 175.556 176.870 0.045 0.000 0.996 287 L CA -0.595 54.288 54.840 0.071 0.000 0.822 287 L CB 0.963 43.097 42.059 0.125 0.000 1.256 287 L HN 0.651 nan 8.230 nan 0.000 0.413 288 I N 6.892 127.483 120.570 0.035 0.000 2.371 288 I HA 0.364 4.560 4.170 0.044 0.000 0.282 288 I C -2.129 173.996 176.117 0.014 0.000 1.031 288 I CA -1.867 59.444 61.300 0.017 0.000 1.180 288 I CB 1.239 39.249 38.000 0.017 0.000 1.336 288 I HN 0.454 nan 8.210 nan 0.000 0.467 289 P HA 0.083 nan 4.420 nan 0.000 0.265 289 P C -0.616 176.694 177.300 0.016 0.000 1.193 289 P CA 0.308 63.397 63.100 -0.018 0.000 0.765 289 P CB 0.628 32.277 31.700 -0.085 0.000 0.823 290 E N 0.373 120.610 120.200 0.061 0.000 2.339 290 E HA 0.435 4.811 4.350 0.044 0.000 0.262 290 E C -0.267 176.431 176.600 0.164 0.000 0.934 290 E CA -0.950 55.499 56.400 0.081 0.000 0.802 290 E CB 1.512 31.250 29.700 0.063 0.000 1.275 290 E HN 0.281 nan 8.360 nan 0.000 0.427 291 S N 0.218 116.002 115.700 0.139 0.000 2.634 291 S HA 0.194 4.691 4.470 0.044 0.000 0.261 291 S C -0.464 174.192 174.600 0.094 0.000 1.271 291 S CA -0.358 57.960 58.200 0.196 0.000 0.985 291 S CB 0.423 63.690 63.200 0.112 0.000 0.968 291 S HN 0.241 nan 8.310 nan 0.000 0.568 292 K N 1.821 122.203 120.400 -0.030 0.000 2.259 292 K HA 0.435 4.782 4.320 0.044 0.000 0.252 292 K C -2.795 173.732 176.600 -0.121 0.000 0.936 292 K CA -2.295 53.863 56.287 -0.215 0.000 0.810 292 K CB 1.385 33.508 32.500 -0.628 0.000 1.143 292 K HN 0.429 nan 8.250 nan 0.000 0.427 293 P HA 0.006 nan 4.420 nan 0.000 0.262 293 P C 0.670 177.931 177.300 -0.064 0.000 1.199 293 P CA 0.829 63.893 63.100 -0.059 0.000 0.763 293 P CB 0.336 32.005 31.700 -0.051 0.000 0.790 294 G N 2.509 111.286 108.800 -0.038 0.000 2.213 294 G HA2 -0.248 3.739 3.960 0.044 0.000 0.236 294 G HA3 -0.248 3.739 3.960 0.044 0.000 0.236 294 G C 0.295 175.183 174.900 -0.021 0.000 0.991 294 G CA -0.135 44.948 45.100 -0.030 0.000 0.629 294 G HN 0.649 nan 8.290 nan 0.000 0.517 295 N N 0.464 119.149 118.700 -0.024 0.000 2.425 295 N HA 0.557 5.323 4.740 0.044 0.000 0.268 295 N C 1.047 176.590 175.510 0.055 0.000 0.991 295 N CA 0.563 53.625 53.050 0.021 0.000 0.931 295 N CB 1.145 39.644 38.487 0.021 0.000 1.130 295 N HN 0.328 nan 8.380 nan 0.000 0.493 296 G N 2.582 111.413 108.800 0.052 0.000 3.434 296 G HA2 0.043 4.030 3.960 0.044 0.000 0.258 296 G HA3 0.043 4.030 3.960 0.044 0.000 0.258 296 G C -0.017 174.913 174.900 0.051 0.000 1.128 296 G CA -0.238 44.889 45.100 0.045 0.000 0.792 296 G HN 0.436 nan 8.290 nan 0.000 0.539 297 K N 0.506 120.952 120.400 0.077 0.000 2.202 297 K HA 0.459 4.805 4.320 0.044 0.000 0.264 297 K C 0.275 176.899 176.600 0.039 0.000 1.010 297 K CA -0.251 56.069 56.287 0.055 0.000 0.940 297 K CB 1.619 34.158 32.500 0.064 0.000 0.983 297 K HN -0.004 nan 8.250 nan 0.000 0.475 298 A N 4.044 126.865 122.820 0.003 0.000 3.074 298 A HA 0.231 4.577 4.320 0.044 0.000 0.251 298 A C 0.172 177.725 177.584 -0.051 0.000 1.695 298 A CA -0.295 51.733 52.037 -0.014 0.000 1.343 298 A CB -1.157 17.832 19.000 -0.018 0.000 1.078 298 A HN 0.705 nan 8.150 nan 0.000 0.644 299 I N -3.813 116.716 120.570 -0.069 0.000 3.095 299 I HA 0.889 5.086 4.170 0.044 0.000 0.310 299 I C 0.155 176.147 176.117 -0.210 0.000 1.196 299 I CA -1.268 59.924 61.300 -0.180 0.000 0.985 299 I CB 1.943 39.764 38.000 -0.299 0.000 1.250 299 I HN 0.141 nan 8.210 nan 0.000 0.446 300 G N 1.646 110.271 108.800 -0.293 0.000 2.410 300 G HA2 0.712 4.698 3.960 0.044 0.000 0.330 300 G HA3 0.712 4.698 3.960 0.044 0.000 0.330 300 G C -1.601 173.032 174.900 -0.444 0.000 1.142 300 G CA -0.495 44.471 45.100 -0.223 0.000 0.902 300 G HN 0.469 nan 8.290 nan 0.000 0.491 301 F N 0.091 119.993 119.950 -0.079 0.000 2.561 301 F HA 0.366 4.914 4.527 0.036 0.000 0.321 301 F C 1.149 176.905 175.800 -0.073 0.000 1.065 301 F CA -0.786 57.170 58.000 -0.073 0.000 0.934 301 F CB 2.333 41.318 39.000 -0.026 0.000 1.215 301 F HN 0.225 nan 8.300 nan 0.000 0.471 302 V N 1.256 121.243 119.914 0.121 0.000 2.346 302 V HA 0.052 4.199 4.120 0.044 0.000 0.244 302 V C 1.581 177.777 176.094 0.171 0.000 1.037 302 V CA 1.553 63.907 62.300 0.090 0.000 1.029 302 V CB -0.967 30.931 31.823 0.125 0.000 0.663 302 V HN 1.179 nan 8.190 nan 0.000 0.454 303 G N -0.311 108.605 108.800 0.192 0.000 2.132 303 G HA2 0.107 4.094 3.960 0.044 0.000 0.228 303 G HA3 0.107 4.094 3.960 0.044 0.000 0.228 303 G C -0.040 174.959 174.900 0.166 0.000 1.000 303 G CA 0.266 45.454 45.100 0.146 0.000 0.693 303 G HN 1.361 nan 8.290 nan 0.000 0.515 304 A N -1.126 121.838 122.820 0.241 0.000 2.606 304 A HA 0.864 5.211 4.320 0.044 0.000 0.293 304 A C -0.746 176.997 177.584 0.265 0.000 1.082 304 A CA -0.507 51.673 52.037 0.239 0.000 0.685 304 A CB 1.293 20.471 19.000 0.296 0.000 1.284 304 A HN 0.322 nan 8.150 nan 0.000 0.408 305 E N 1.058 121.316 120.200 0.098 0.000 2.202 305 E HA 0.663 5.039 4.350 0.044 0.000 0.272 305 E C -2.652 173.751 176.600 -0.328 0.000 0.951 305 E CA -1.579 54.794 56.400 -0.044 0.000 0.813 305 E CB 1.923 31.598 29.700 -0.040 0.000 1.151 305 E HN 0.462 nan 8.360 nan 0.000 0.398 306 P HA 0.240 nan 4.420 nan 0.000 0.285 306 P C -0.950 176.082 177.300 -0.447 0.000 1.269 306 P CA -0.764 61.783 63.100 -0.921 0.000 0.844 306 P CB 0.845 31.584 31.700 -1.602 0.000 1.094 307 K N 0.358 120.561 120.400 -0.328 0.000 2.237 307 K HA 0.410 4.757 4.320 0.044 0.000 0.270 307 K C -0.412 176.082 176.600 -0.177 0.000 1.015 307 K CA -0.451 55.721 56.287 -0.193 0.000 0.949 307 K CB 0.466 32.888 32.500 -0.131 0.000 0.976 307 K HN 0.210 nan 8.250 nan 0.000 0.472 308 V N 3.619 123.462 119.914 -0.119 0.000 2.769 308 V HA 0.166 4.312 4.120 0.044 0.000 0.312 308 V C 0.366 176.428 176.094 -0.054 0.000 1.061 308 V CA -1.056 61.193 62.300 -0.085 0.000 0.931 308 V CB 1.677 33.456 31.823 -0.074 0.000 1.010 308 V HN 0.701 nan 8.190 nan 0.000 0.433 309 I N 0.000 120.548 120.570 -0.037 0.000 2.984 309 I HA 0.000 4.196 4.170 0.044 0.000 0.288 309 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 309 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 309 I HN 0.000 nan 8.210 nan 0.000 0.494