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_B 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 0.000 176.326 176.300 0.043 0.000 1.140 221 M CA 0.000 55.326 55.300 0.043 0.000 0.988 221 M CB 0.000 32.618 32.600 0.030 0.000 1.302 222 I N 3.235 123.842 120.570 0.062 0.000 2.668 222 I HA 0.035 4.206 4.170 0.001 0.000 0.285 222 I C 0.321 176.485 176.117 0.078 0.000 1.168 222 I CA 0.453 61.777 61.300 0.041 0.000 1.424 222 I CB 0.501 38.532 38.000 0.051 0.000 1.377 222 I HN 0.330 nan 8.210 nan 0.000 0.560 223 E N 8.503 128.712 120.200 0.015 0.000 2.331 223 E HA 0.187 4.538 4.350 0.001 0.000 0.272 223 E C -2.010 174.640 176.600 0.083 0.000 1.036 223 E CA -1.762 54.663 56.400 0.041 0.000 0.864 223 E CB 0.898 30.596 29.700 -0.004 0.000 1.035 223 E HN 0.282 nan 8.360 nan 0.000 0.408 224 P HA 0.066 nan 4.420 nan 0.000 0.228 224 P C -1.216 176.157 177.300 0.122 0.000 1.748 224 P CA 0.137 63.407 63.100 0.282 0.000 0.909 224 P CB -0.041 31.758 31.700 0.165 0.000 1.882 225 V N 1.593 121.515 119.914 0.013 0.000 2.487 225 V HA 0.263 4.384 4.120 0.001 0.000 0.298 225 V C 0.363 176.389 176.094 -0.114 0.000 1.028 225 V CA -0.908 61.368 62.300 -0.039 0.000 0.860 225 V CB 2.223 34.017 31.823 -0.047 0.000 0.991 225 V HN 0.087 nan 8.190 nan 0.000 0.427 226 L N 3.191 124.379 121.223 -0.058 0.000 2.410 226 L HA 0.312 4.653 4.340 0.001 0.000 0.273 226 L C 1.289 178.108 176.870 -0.085 0.000 1.152 226 L CA 0.002 54.799 54.840 -0.071 0.000 0.855 226 L CB 0.747 42.823 42.059 0.028 0.000 1.129 226 L HN 0.733 nan 8.230 nan 0.000 0.463 227 E N 2.685 122.812 120.200 -0.121 0.000 2.216 227 E HA -0.005 4.346 4.350 0.001 0.000 0.192 227 E C 0.021 176.593 176.600 -0.047 0.000 0.973 227 E CA 0.511 56.859 56.400 -0.088 0.000 0.851 227 E CB 0.474 30.105 29.700 -0.114 0.000 0.804 227 E HN 0.685 nan 8.360 nan 0.000 0.477 228 N N -1.171 117.511 118.700 -0.031 0.000 2.367 228 N HA 0.303 5.044 4.740 0.001 0.000 0.278 228 N C -2.097 173.434 175.510 0.034 0.000 1.117 228 N CA -0.623 52.427 53.050 -0.000 0.000 0.867 228 N CB 1.959 40.444 38.487 -0.004 0.000 1.649 228 N HN -0.163 nan 8.380 nan 0.000 0.479 229 V N 2.692 122.630 119.914 0.040 0.000 2.448 229 V HA 0.418 4.539 4.120 0.001 0.000 0.295 229 V C -0.262 175.861 176.094 0.048 0.000 1.025 229 V CA -0.666 61.670 62.300 0.061 0.000 0.859 229 V CB 1.341 33.200 31.823 0.060 0.000 0.988 229 V HN 0.649 nan 8.190 nan 0.000 0.431 230 Q N 5.566 125.399 119.800 0.057 0.000 2.293 230 Q HA 0.350 4.691 4.340 0.001 0.000 0.251 230 Q C -2.461 173.560 176.000 0.034 0.000 0.930 230 Q CA -1.673 54.154 55.803 0.039 0.000 0.893 230 Q CB 0.743 29.504 28.738 0.037 0.000 1.215 230 Q HN 0.462 nan 8.270 nan 0.000 0.425 231 P HA -0.043 nan 4.420 nan 0.000 0.269 231 P C -0.985 176.326 177.300 0.018 0.000 1.209 231 P CA -0.012 63.099 63.100 0.018 0.000 0.776 231 P CB 0.337 32.044 31.700 0.011 0.000 0.876 232 N N -1.342 117.369 118.700 0.019 0.000 2.725 232 N HA -0.144 4.597 4.740 0.001 0.000 0.251 232 N C -0.440 175.083 175.510 0.022 0.000 1.031 232 N CA 0.674 53.735 53.050 0.018 0.000 0.720 232 N CB -1.295 37.197 38.487 0.010 0.000 0.930 232 N HN 0.563 nan 8.380 nan 0.000 0.543 233 S N -2.037 113.684 115.700 0.034 0.000 2.709 233 S HA 0.847 5.318 4.470 0.001 0.000 0.302 233 S C 1.247 175.881 174.600 0.057 0.000 1.127 233 S CA -0.457 57.772 58.200 0.047 0.000 0.905 233 S CB 1.976 65.212 63.200 0.060 0.000 1.151 233 S HN 0.200 nan 8.310 nan 0.000 0.510 234 A N 1.045 123.906 122.820 0.069 0.000 1.908 234 A HA 0.112 4.433 4.320 0.001 0.000 0.218 234 A C 2.326 179.961 177.584 0.085 0.000 1.181 234 A CA 2.196 54.276 52.037 0.070 0.000 0.627 234 A CB -1.726 17.316 19.000 0.071 0.000 0.818 234 A HN 1.427 nan 8.150 nan 0.000 0.445 235 A N 0.159 123.044 122.820 0.108 0.000 1.902 235 A HA -0.088 4.233 4.320 0.001 0.000 0.217 235 A C 2.553 180.190 177.584 0.088 0.000 1.181 235 A CA 2.449 54.560 52.037 0.124 0.000 0.623 235 A CB -1.026 18.073 19.000 0.164 0.000 0.818 235 A HN 1.045 nan 8.150 nan 0.000 0.443 236 S N 0.102 115.845 115.700 0.071 0.000 2.368 236 S HA -0.192 4.279 4.470 0.001 0.000 0.224 236 S C 1.868 176.494 174.600 0.044 0.000 1.029 236 S CA 1.519 59.750 58.200 0.052 0.000 0.988 236 S CB -0.436 62.789 63.200 0.042 0.000 0.838 236 S HN 0.587 nan 8.310 nan 0.000 0.462 237 K N 1.689 122.115 120.400 0.044 0.000 2.097 237 K HA 0.091 4.412 4.320 0.001 0.000 0.206 237 K C 2.408 179.031 176.600 0.039 0.000 1.049 237 K CA 1.191 57.500 56.287 0.037 0.000 0.933 237 K CB -0.507 32.014 32.500 0.035 0.000 0.717 237 K HN 0.534 nan 8.250 nan 0.000 0.442 238 A N 0.341 123.190 122.820 0.050 0.000 2.119 238 A HA 0.073 4.394 4.320 0.001 0.000 0.217 238 A C 1.555 179.164 177.584 0.042 0.000 1.153 238 A CA 1.218 53.285 52.037 0.050 0.000 0.692 238 A CB -0.407 18.635 19.000 0.069 0.000 0.799 238 A HN 0.447 nan 8.150 nan 0.000 0.458 239 G N -1.679 107.146 108.800 0.041 0.000 2.131 239 G HA2 -0.183 3.778 3.960 0.001 0.000 0.223 239 G HA3 -0.183 3.778 3.960 0.001 0.000 0.223 239 G C 0.068 174.989 174.900 0.035 0.000 0.990 239 G CA 0.113 45.233 45.100 0.033 0.000 0.671 239 G HN 0.415 nan 8.290 nan 0.000 0.521 240 L N -0.080 121.172 121.223 0.048 0.000 2.461 240 L HA 0.490 4.831 4.340 0.001 0.000 0.272 240 L C 0.880 177.776 176.870 0.044 0.000 1.197 240 L CA 0.286 55.156 54.840 0.050 0.000 0.836 240 L CB 0.733 42.839 42.059 0.079 0.000 1.105 240 L HN 0.343 nan 8.230 nan 0.000 0.477 241 Q N 0.996 120.816 119.800 0.033 0.000 2.421 241 Q HA 0.574 4.915 4.340 0.001 0.000 0.280 241 Q C -0.743 175.268 176.000 0.019 0.000 1.085 241 Q CA -1.010 54.808 55.803 0.025 0.000 0.807 241 Q CB 2.228 30.975 28.738 0.015 0.000 1.405 241 Q HN 0.735 nan 8.270 nan 0.000 0.419 242 A N 0.414 123.242 122.820 0.013 0.000 2.565 242 A HA 0.380 4.701 4.320 0.001 0.000 0.237 242 A C 1.173 178.753 177.584 -0.007 0.000 1.053 242 A CA 1.356 53.393 52.037 -0.001 0.000 0.755 242 A CB -0.802 18.194 19.000 -0.006 0.000 0.980 242 A HN 1.087 nan 8.150 nan 0.000 0.506 243 G N 1.927 110.717 108.800 -0.016 0.000 2.234 243 G HA2 -0.189 3.771 3.960 0.001 0.000 0.235 243 G HA3 -0.189 3.771 3.960 0.001 0.000 0.235 243 G C -0.030 174.861 174.900 -0.015 0.000 0.997 243 G CA 0.267 45.356 45.100 -0.018 0.000 0.623 243 G HN 0.837 nan 8.290 nan 0.000 0.514 244 D N 0.688 121.083 120.400 -0.009 0.000 2.424 244 D HA 0.437 5.078 4.640 0.001 0.000 0.244 244 D C 0.726 177.014 176.300 -0.021 0.000 1.134 244 D CA 0.133 54.126 54.000 -0.012 0.000 0.881 244 D CB 0.884 41.681 40.800 -0.004 0.000 1.191 244 D HN 0.506 nan 8.370 nan 0.000 0.445 245 R N 2.757 123.240 120.500 -0.029 0.000 2.393 245 R HA 0.298 4.639 4.340 0.001 0.000 0.310 245 R C -0.417 175.838 176.300 -0.074 0.000 0.968 245 R CA -0.733 55.345 56.100 -0.037 0.000 0.867 245 R CB 0.625 30.910 30.300 -0.025 0.000 1.124 245 R HN 0.301 nan 8.270 nan 0.000 0.450 246 I N 5.934 126.427 120.570 -0.128 0.000 2.452 246 I HA 0.023 4.193 4.170 0.001 0.000 0.287 246 I C 0.902 176.943 176.117 -0.127 0.000 1.079 246 I CA 0.141 61.304 61.300 -0.228 0.000 1.387 246 I CB 1.246 38.909 38.000 -0.563 0.000 1.404 246 I HN 0.608 nan 8.210 nan 0.000 0.522 247 V N 6.286 126.145 119.914 -0.091 0.000 2.911 247 V HA 0.151 4.272 4.120 0.001 0.000 0.237 247 V C 0.557 176.633 176.094 -0.030 0.000 1.156 247 V CA 0.751 63.024 62.300 -0.045 0.000 1.180 247 V CB 0.200 32.004 31.823 -0.030 0.000 0.932 247 V HN 0.680 nan 8.190 nan 0.000 0.483 248 K N -0.298 120.083 120.400 -0.031 0.000 2.498 248 K HA 0.703 5.024 4.320 0.001 0.000 0.254 248 K C -1.665 174.938 176.600 0.005 0.000 0.933 248 K CA -0.427 55.855 56.287 -0.007 0.000 0.806 248 K CB 3.269 35.768 32.500 -0.002 0.000 1.301 248 K HN -0.096 nan 8.250 nan 0.000 0.432 249 V N 2.523 122.455 119.914 0.030 0.000 2.444 249 V HA 0.187 4.308 4.120 0.001 0.000 0.294 249 V C -0.498 175.616 176.094 0.033 0.000 1.022 249 V CA -0.671 61.661 62.300 0.054 0.000 0.850 249 V CB 1.398 33.287 31.823 0.109 0.000 0.992 249 V HN 0.882 nan 8.190 nan 0.000 0.426 250 D N 4.309 124.725 120.400 0.027 0.000 2.708 250 D HA -0.199 4.442 4.640 0.001 0.000 0.236 250 D C 1.362 177.669 176.300 0.011 0.000 1.146 250 D CA 1.846 55.856 54.000 0.016 0.000 0.662 250 D CB -1.077 39.730 40.800 0.012 0.000 1.059 250 D HN 1.415 nan 8.370 nan 0.000 0.428 251 G N -1.205 107.602 108.800 0.011 0.000 2.234 251 G HA2 -0.343 3.618 3.960 0.001 0.000 0.260 251 G HA3 -0.343 3.618 3.960 0.001 0.000 0.260 251 G C 0.154 175.058 174.900 0.007 0.000 0.987 251 G CA 0.336 45.440 45.100 0.007 0.000 0.625 251 G HN 0.382 nan 8.290 nan 0.000 0.532 252 Q N 1.193 120.999 119.800 0.010 0.000 2.274 252 Q HA 0.477 4.817 4.340 0.001 0.000 0.256 252 Q C -2.473 173.534 176.000 0.012 0.000 0.927 252 Q CA -1.996 53.813 55.803 0.010 0.000 0.939 252 Q CB 1.460 30.204 28.738 0.010 0.000 1.201 252 Q HN 0.283 nan 8.270 nan 0.000 0.426 253 P HA 0.209 nan 4.420 nan 0.000 0.275 253 P C -0.903 176.406 177.300 0.014 0.000 1.227 253 P CA -0.440 62.665 63.100 0.008 0.000 0.781 253 P CB 0.638 32.342 31.700 0.007 0.000 0.906 254 L N -0.350 120.882 121.223 0.014 0.000 2.376 254 L HA 0.843 5.184 4.340 0.001 0.000 0.258 254 L C 0.485 177.372 176.870 0.027 0.000 1.013 254 L CA -0.363 54.493 54.840 0.026 0.000 0.822 254 L CB 1.193 43.278 42.059 0.043 0.000 1.388 254 L HN 0.386 nan 8.230 nan 0.000 0.413 255 T N -3.718 110.861 114.554 0.042 0.000 3.041 255 T HA 0.397 4.748 4.350 0.001 0.000 0.276 255 T C 0.268 175.013 174.700 0.075 0.000 0.948 255 T CA -0.015 62.113 62.100 0.046 0.000 0.885 255 T CB 0.020 68.909 68.868 0.034 0.000 1.175 255 T HN 0.656 nan 8.240 nan 0.000 0.529 256 Q N -0.124 119.735 119.800 0.099 0.000 2.356 256 Q HA 0.330 4.671 4.340 0.001 0.000 0.270 256 Q C -0.195 175.941 176.000 0.226 0.000 1.058 256 Q CA -1.014 54.876 55.803 0.146 0.000 0.802 256 Q CB 2.239 31.041 28.738 0.107 0.000 1.303 256 Q HN 0.338 nan 8.270 nan 0.000 0.444 257 W N 3.373 124.717 121.300 0.073 0.000 2.342 257 W HA -0.205 4.455 4.660 0.000 0.000 0.297 257 W C 1.234 177.833 176.519 0.133 0.000 1.213 257 W CA 1.752 59.172 57.345 0.126 0.000 1.251 257 W CB 0.197 29.717 29.460 0.099 0.000 1.136 257 W HN 0.587 nan 8.180 nan 0.000 0.526 258 V N 1.438 121.439 119.914 0.144 0.000 2.407 258 V HA -0.295 3.826 4.120 0.001 0.000 0.248 258 V C 2.143 178.196 176.094 -0.070 0.000 1.055 258 V CA 2.880 65.178 62.300 -0.003 0.000 1.049 258 V CB -0.748 31.107 31.823 0.054 0.000 0.662 258 V HN 0.177 nan 8.190 nan 0.000 0.455 259 T N 0.405 114.956 114.554 -0.004 0.000 2.708 259 T HA -0.206 4.145 4.350 0.001 0.000 0.266 259 T C 1.623 176.304 174.700 -0.033 0.000 1.037 259 T CA 2.094 64.189 62.100 -0.010 0.000 1.146 259 T CB -0.519 68.369 68.868 0.033 0.000 0.865 259 T HN 0.587 nan 8.240 nan 0.000 0.435 260 F N 2.186 122.010 119.950 -0.211 0.000 2.102 260 F HA -0.101 4.426 4.527 0.001 0.000 0.298 260 F C 2.261 177.820 175.800 -0.402 0.000 1.105 260 F CA 0.613 58.437 58.000 -0.294 0.000 1.239 260 F CB -0.808 37.984 39.000 -0.346 0.000 0.991 260 F HN -0.077 nan 8.300 nan 0.000 0.474 261 V N 0.684 120.186 119.914 -0.685 0.000 2.343 261 V HA -0.358 3.762 4.120 0.001 0.000 0.247 261 V C 2.556 178.376 176.094 -0.457 0.000 1.051 261 V CA 2.200 64.070 62.300 -0.715 0.000 1.036 261 V CB -0.691 30.761 31.823 -0.618 0.000 0.654 261 V HN 0.390 nan 8.190 nan 0.000 0.451 262 M N -0.834 118.582 119.600 -0.306 0.000 2.108 262 M HA -0.204 4.277 4.480 0.001 0.000 0.261 262 M C 2.178 178.340 176.300 -0.229 0.000 1.066 262 M CA 1.996 57.165 55.300 -0.218 0.000 1.107 262 M CB -0.435 32.083 32.600 -0.137 0.000 1.356 262 M HN 0.287 nan 8.290 nan 0.000 0.406 263 L N -0.951 120.128 121.223 -0.240 0.000 2.046 263 L HA -0.203 4.138 4.340 0.001 0.000 0.208 263 L C 2.382 179.090 176.870 -0.270 0.000 1.077 263 L CA 0.923 55.640 54.840 -0.205 0.000 0.747 263 L CB -0.728 41.246 42.059 -0.142 0.000 0.896 263 L HN 0.129 nan 8.230 nan 0.000 0.432 264 V N -0.412 119.240 119.914 -0.436 0.000 2.261 264 V HA -0.260 3.861 4.120 0.001 0.000 0.246 264 V C 2.734 178.628 176.094 -0.333 0.000 1.047 264 V CA 1.573 63.612 62.300 -0.434 0.000 1.015 264 V CB -0.632 30.806 31.823 -0.641 0.000 0.642 264 V HN 0.410 nan 8.190 nan 0.000 0.446 265 R N 0.261 120.546 120.500 -0.359 0.000 2.103 265 R HA -0.176 4.165 4.340 0.001 0.000 0.242 265 R C 1.839 177.999 176.300 -0.233 0.000 1.142 265 R CA 1.774 57.674 56.100 -0.334 0.000 0.960 265 R CB -0.915 29.201 30.300 -0.307 0.000 0.858 265 R HN 0.521 nan 8.270 nan 0.000 0.439 266 D N 0.033 120.318 120.400 -0.191 0.000 2.363 266 D HA -0.009 4.632 4.640 0.001 0.000 0.220 266 D C 0.200 176.432 176.300 -0.112 0.000 0.994 266 D CA 0.591 54.510 54.000 -0.135 0.000 0.890 266 D CB 0.009 40.741 40.800 -0.112 0.000 0.906 266 D HN 0.152 nan 8.370 nan 0.000 0.530 267 N N 0.835 119.459 118.700 -0.127 0.000 2.610 267 N HA 0.148 4.889 4.740 0.001 0.000 0.307 267 N C -2.718 172.744 175.510 -0.080 0.000 1.813 267 N CA -0.957 52.037 53.050 -0.093 0.000 0.901 267 N CB 1.640 40.075 38.487 -0.087 0.000 1.354 267 N HN 0.024 nan 8.380 nan 0.000 0.491 268 P HA 0.036 nan 4.420 nan 0.000 0.262 268 P C 1.048 178.331 177.300 -0.028 0.000 1.182 268 P CA 0.928 63.999 63.100 -0.048 0.000 0.761 268 P CB 0.392 32.068 31.700 -0.040 0.000 0.795 269 G N 2.058 110.849 108.800 -0.014 0.000 2.166 269 G HA2 -0.278 3.683 3.960 0.001 0.000 0.260 269 G HA3 -0.278 3.683 3.960 0.001 0.000 0.260 269 G C -0.147 174.747 174.900 -0.010 0.000 0.986 269 G CA 0.069 45.166 45.100 -0.006 0.000 0.683 269 G HN 0.597 nan 8.290 nan 0.000 0.527 270 K N 0.642 121.032 120.400 -0.018 0.000 2.206 270 K HA 0.544 4.865 4.320 0.001 0.000 0.264 270 K C -0.124 176.471 176.600 -0.010 0.000 0.967 270 K CA -0.630 55.648 56.287 -0.015 0.000 0.844 270 K CB 1.873 34.359 32.500 -0.023 0.000 1.099 270 K HN 0.051 nan 8.250 nan 0.000 0.441 271 S N 3.099 118.798 115.700 -0.002 0.000 2.515 271 S HA 0.087 4.558 4.470 0.001 0.000 0.285 271 S C 0.211 174.815 174.600 0.008 0.000 1.265 271 S CA -0.342 57.861 58.200 0.007 0.000 1.079 271 S CB -0.129 63.077 63.200 0.009 0.000 0.877 271 S HN 0.321 nan 8.310 nan 0.000 0.493 272 L N 2.977 124.211 121.223 0.017 0.000 2.275 272 L HA 0.546 4.887 4.340 0.001 0.000 0.288 272 L C 0.446 177.340 176.870 0.041 0.000 1.046 272 L CA -0.795 54.063 54.840 0.029 0.000 0.805 272 L CB 0.995 43.080 42.059 0.044 0.000 1.193 272 L HN 0.602 nan 8.230 nan 0.000 0.426 273 A N 5.869 128.709 122.820 0.033 0.000 2.310 273 A HA 0.579 4.900 4.320 0.001 0.000 0.300 273 A C -0.290 177.315 177.584 0.035 0.000 1.269 273 A CA -0.351 51.704 52.037 0.030 0.000 0.909 273 A CB -0.037 18.974 19.000 0.019 0.000 1.144 273 A HN 0.666 nan 8.150 nan 0.000 0.540 274 L N 2.312 123.556 121.223 0.036 0.000 2.295 274 L HA 0.428 4.769 4.340 0.001 0.000 0.285 274 L C 0.469 177.341 176.870 0.004 0.000 1.035 274 L CA -0.332 54.523 54.840 0.024 0.000 0.806 274 L CB 1.592 43.668 42.059 0.027 0.000 1.214 274 L HN 0.815 nan 8.230 nan 0.000 0.426 275 E N 4.674 124.869 120.200 -0.009 0.000 2.134 275 E HA 0.497 4.848 4.350 0.001 0.000 0.278 275 E C -0.965 175.615 176.600 -0.034 0.000 0.959 275 E CA -0.591 55.800 56.400 -0.015 0.000 0.783 275 E CB 1.329 31.023 29.700 -0.010 0.000 1.095 275 E HN 0.553 nan 8.360 nan 0.000 0.399 276 I N 0.426 120.978 120.570 -0.030 0.000 3.023 276 I HA 0.599 4.770 4.170 0.001 0.000 0.312 276 I C -0.709 175.392 176.117 -0.026 0.000 1.056 276 I CA -0.946 60.329 61.300 -0.041 0.000 1.033 276 I CB 1.990 39.965 38.000 -0.042 0.000 1.233 276 I HN 0.448 nan 8.210 nan 0.000 0.462 277 E N 2.970 123.154 120.200 -0.027 0.000 2.199 277 E HA 0.447 4.798 4.350 0.001 0.000 0.265 277 E C -1.369 175.222 176.600 -0.015 0.000 0.882 277 E CA -0.931 55.459 56.400 -0.018 0.000 0.759 277 E CB 1.730 31.420 29.700 -0.017 0.000 1.148 277 E HN 0.694 nan 8.360 nan 0.000 0.412 278 R N 3.790 124.283 120.500 -0.011 0.000 2.476 278 R HA 0.131 4.472 4.340 0.001 0.000 0.305 278 R C -0.620 175.676 176.300 -0.007 0.000 0.965 278 R CA -0.203 55.892 56.100 -0.008 0.000 0.867 278 R CB 0.817 31.114 30.300 -0.005 0.000 1.176 278 R HN 0.581 nan 8.270 nan 0.000 0.447 279 Q N 2.200 121.996 119.800 -0.007 0.000 2.481 279 Q HA -0.215 4.126 4.340 0.001 0.000 0.272 279 Q C 0.582 176.579 176.000 -0.006 0.000 1.157 279 Q CA 1.522 57.321 55.803 -0.006 0.000 0.935 279 Q CB -1.637 27.098 28.738 -0.004 0.000 1.338 279 Q HN 1.237 nan 8.270 nan 0.000 0.494 280 G N -1.687 107.109 108.800 -0.007 0.000 2.179 280 G HA2 -0.310 3.651 3.960 0.001 0.000 0.260 280 G HA3 -0.310 3.651 3.960 0.001 0.000 0.260 280 G C 0.148 175.045 174.900 -0.005 0.000 0.977 280 G CA 0.482 45.579 45.100 -0.006 0.000 0.641 280 G HN 0.454 nan 8.290 nan 0.000 0.533 281 S N 1.443 117.140 115.700 -0.005 0.000 2.537 281 S HA 0.730 5.201 4.470 0.001 0.000 0.301 281 S C -2.636 171.960 174.600 -0.006 0.000 1.092 281 S CA -1.101 57.097 58.200 -0.005 0.000 1.048 281 S CB 2.742 65.941 63.200 -0.003 0.000 1.053 281 S HN 0.199 nan 8.310 nan 0.000 0.501 282 P HA 0.524 nan 4.420 nan 0.000 0.284 282 P C -1.301 175.996 177.300 -0.004 0.000 1.253 282 P CA -0.456 62.640 63.100 -0.006 0.000 0.800 282 P CB 0.501 32.198 31.700 -0.005 0.000 0.961 283 L N 1.369 122.589 121.223 -0.005 0.000 2.401 283 L HA 0.418 4.759 4.340 0.001 0.000 0.266 283 L C -0.095 176.775 176.870 -0.002 0.000 0.991 283 L CA -0.582 54.257 54.840 -0.002 0.000 0.818 283 L CB 2.288 44.347 42.059 -0.001 0.000 1.321 283 L HN 0.204 nan 8.230 nan 0.000 0.413 284 S N 3.786 119.487 115.700 0.002 0.000 2.422 284 S HA 0.711 5.182 4.470 0.001 0.000 0.298 284 S C -0.407 174.198 174.600 0.009 0.000 1.118 284 S CA -0.464 57.739 58.200 0.005 0.000 1.083 284 S CB 0.514 63.717 63.200 0.005 0.000 0.971 284 S HN 0.305 nan 8.310 nan 0.000 0.478 285 L N 2.115 123.345 121.223 0.013 0.000 2.333 285 L HA 0.621 4.961 4.340 0.001 0.000 0.263 285 L C -0.198 176.689 176.870 0.028 0.000 1.014 285 L CA -0.849 54.003 54.840 0.021 0.000 0.820 285 L CB 2.366 44.439 42.059 0.024 0.000 1.352 285 L HN 0.391 nan 8.230 nan 0.000 0.421 286 T N 2.377 116.950 114.554 0.032 0.000 2.779 286 T HA 0.597 4.947 4.350 0.001 0.000 0.280 286 T C -0.831 173.898 174.700 0.047 0.000 0.987 286 T CA -0.304 61.818 62.100 0.035 0.000 0.966 286 T CB 1.626 70.510 68.868 0.026 0.000 0.933 286 T HN 0.290 nan 8.240 nan 0.000 0.442 287 L N 4.545 125.804 121.223 0.059 0.000 2.356 287 L HA 0.688 5.029 4.340 0.001 0.000 0.277 287 L C -1.356 175.541 176.870 0.044 0.000 0.996 287 L CA -0.607 54.275 54.840 0.070 0.000 0.822 287 L CB 0.980 43.113 42.059 0.123 0.000 1.256 287 L HN 0.651 nan 8.230 nan 0.000 0.413 288 I N 6.789 127.380 120.570 0.035 0.000 2.405 288 I HA 0.367 4.538 4.170 0.001 0.000 0.280 288 I C -2.142 173.984 176.117 0.014 0.000 1.027 288 I CA -1.867 59.443 61.300 0.018 0.000 1.161 288 I CB 1.301 39.311 38.000 0.017 0.000 1.300 288 I HN 0.457 nan 8.210 nan 0.000 0.463 289 P HA 0.083 nan 4.420 nan 0.000 0.265 289 P C -0.630 176.680 177.300 0.016 0.000 1.193 289 P CA 0.306 63.396 63.100 -0.017 0.000 0.765 289 P CB 0.611 32.262 31.700 -0.082 0.000 0.823 290 E N 0.438 120.675 120.200 0.062 0.000 2.339 290 E HA 0.419 4.770 4.350 0.001 0.000 0.262 290 E C -0.220 176.479 176.600 0.164 0.000 0.934 290 E CA -0.954 55.494 56.400 0.081 0.000 0.802 290 E CB 1.515 31.253 29.700 0.064 0.000 1.275 290 E HN 0.281 nan 8.360 nan 0.000 0.427 291 S N 0.298 116.081 115.700 0.139 0.000 2.617 291 S HA 0.161 4.632 4.470 0.001 0.000 0.259 291 S C -0.417 174.239 174.600 0.093 0.000 1.301 291 S CA -0.288 58.030 58.200 0.195 0.000 0.984 291 S CB 0.401 63.668 63.200 0.111 0.000 0.954 291 S HN 0.242 nan 8.310 nan 0.000 0.572 292 K N 1.828 122.210 120.400 -0.030 0.000 2.259 292 K HA 0.435 4.755 4.320 0.001 0.000 0.252 292 K C -2.794 173.733 176.600 -0.121 0.000 0.936 292 K CA -2.289 53.869 56.287 -0.215 0.000 0.810 292 K CB 1.377 33.500 32.500 -0.628 0.000 1.143 292 K HN 0.425 nan 8.250 nan 0.000 0.427 293 P HA 0.010 nan 4.420 nan 0.000 0.263 293 P C 0.666 177.927 177.300 -0.064 0.000 1.195 293 P CA 0.819 63.883 63.100 -0.060 0.000 0.762 293 P CB 0.347 32.016 31.700 -0.051 0.000 0.799 294 G N 2.507 111.284 108.800 -0.038 0.000 2.213 294 G HA2 -0.248 3.713 3.960 0.001 0.000 0.236 294 G HA3 -0.248 3.713 3.960 0.001 0.000 0.236 294 G C 0.301 175.189 174.900 -0.020 0.000 0.991 294 G CA -0.133 44.950 45.100 -0.029 0.000 0.629 294 G HN 0.648 nan 8.290 nan 0.000 0.517 295 N N 0.478 119.164 118.700 -0.024 0.000 2.425 295 N HA 0.557 5.298 4.740 0.001 0.000 0.268 295 N C 1.050 176.593 175.510 0.056 0.000 0.991 295 N CA 0.574 53.637 53.050 0.022 0.000 0.931 295 N CB 1.146 39.646 38.487 0.022 0.000 1.130 295 N HN 0.330 nan 8.380 nan 0.000 0.493 296 G N 2.572 111.404 108.800 0.053 0.000 3.337 296 G HA2 0.045 4.006 3.960 0.001 0.000 0.246 296 G HA3 0.045 4.006 3.960 0.001 0.000 0.246 296 G C -0.013 174.918 174.900 0.051 0.000 1.131 296 G CA -0.242 44.886 45.100 0.045 0.000 0.773 296 G HN 0.436 nan 8.290 nan 0.000 0.544 297 K N 0.503 120.950 120.400 0.077 0.000 2.202 297 K HA 0.453 4.774 4.320 0.001 0.000 0.264 297 K C 0.299 176.922 176.600 0.039 0.000 1.010 297 K CA -0.225 56.095 56.287 0.055 0.000 0.940 297 K CB 1.585 34.123 32.500 0.064 0.000 0.983 297 K HN -0.003 nan 8.250 nan 0.000 0.475 298 A N 3.969 126.791 122.820 0.003 0.000 3.074 298 A HA 0.225 4.546 4.320 0.001 0.000 0.251 298 A C 0.181 177.735 177.584 -0.050 0.000 1.695 298 A CA -0.291 51.738 52.037 -0.014 0.000 1.343 298 A CB -1.160 17.829 19.000 -0.018 0.000 1.078 298 A HN 0.701 nan 8.150 nan 0.000 0.644 299 I N -3.854 116.676 120.570 -0.067 0.000 3.095 299 I HA 0.891 5.062 4.170 0.001 0.000 0.310 299 I C 0.164 176.157 176.117 -0.206 0.000 1.196 299 I CA -1.262 59.931 61.300 -0.178 0.000 0.985 299 I CB 1.959 39.781 38.000 -0.298 0.000 1.250 299 I HN 0.135 nan 8.210 nan 0.000 0.446 300 G N 1.709 110.337 108.800 -0.287 0.000 2.410 300 G HA2 0.708 4.669 3.960 0.001 0.000 0.330 300 G HA3 0.708 4.669 3.960 0.001 0.000 0.330 300 G C -1.588 173.050 174.900 -0.436 0.000 1.142 300 G CA -0.488 44.481 45.100 -0.219 0.000 0.902 300 G HN 0.472 nan 8.290 nan 0.000 0.491 301 F N -0.049 119.854 119.950 -0.078 0.000 2.561 301 F HA 0.377 4.905 4.527 0.002 0.000 0.321 301 F C 1.138 176.893 175.800 -0.074 0.000 1.065 301 F CA -0.768 57.188 58.000 -0.072 0.000 0.934 301 F CB 2.329 41.314 39.000 -0.025 0.000 1.215 301 F HN 0.221 nan 8.300 nan 0.000 0.471 302 V N 1.105 121.093 119.914 0.123 0.000 2.407 302 V HA 0.079 4.200 4.120 0.001 0.000 0.245 302 V C 1.537 177.734 176.094 0.172 0.000 1.041 302 V CA 1.428 63.783 62.300 0.092 0.000 1.040 302 V CB -0.914 30.985 31.823 0.127 0.000 0.671 302 V HN 1.172 nan 8.190 nan 0.000 0.455 303 G N -0.200 108.716 108.800 0.193 0.000 2.142 303 G HA2 0.103 4.063 3.960 0.001 0.000 0.225 303 G HA3 0.103 4.063 3.960 0.001 0.000 0.225 303 G C -0.036 174.964 174.900 0.167 0.000 1.015 303 G CA 0.293 45.481 45.100 0.146 0.000 0.716 303 G HN 1.353 nan 8.290 nan 0.000 0.508 304 A N -1.104 121.861 122.820 0.242 0.000 2.606 304 A HA 0.857 5.178 4.320 0.001 0.000 0.293 304 A C -0.718 177.027 177.584 0.267 0.000 1.082 304 A CA -0.509 51.673 52.037 0.241 0.000 0.685 304 A CB 1.300 20.478 19.000 0.297 0.000 1.284 304 A HN 0.317 nan 8.150 nan 0.000 0.408 305 E N 1.170 121.427 120.200 0.096 0.000 2.202 305 E HA 0.660 5.011 4.350 0.001 0.000 0.272 305 E C -2.637 173.769 176.600 -0.324 0.000 0.951 305 E CA -1.567 54.805 56.400 -0.048 0.000 0.813 305 E CB 1.904 31.578 29.700 -0.042 0.000 1.151 305 E HN 0.465 nan 8.360 nan 0.000 0.398 306 P HA 0.243 nan 4.420 nan 0.000 0.285 306 P C -0.964 176.066 177.300 -0.450 0.000 1.269 306 P CA -0.777 61.770 63.100 -0.921 0.000 0.844 306 P CB 0.878 31.600 31.700 -1.631 0.000 1.094 307 K N 0.362 120.565 120.400 -0.327 0.000 2.295 307 K HA 0.410 4.731 4.320 0.001 0.000 0.270 307 K C -0.392 176.102 176.600 -0.177 0.000 1.011 307 K CA -0.441 55.731 56.287 -0.192 0.000 0.953 307 K CB 0.440 32.864 32.500 -0.128 0.000 0.956 307 K HN 0.212 nan 8.250 nan 0.000 0.477 308 V N 3.524 123.367 119.914 -0.119 0.000 2.823 308 V HA 0.163 4.284 4.120 0.001 0.000 0.312 308 V C 0.345 176.406 176.094 -0.054 0.000 1.072 308 V CA -1.064 61.185 62.300 -0.085 0.000 0.937 308 V CB 1.670 33.448 31.823 -0.075 0.000 1.013 308 V HN 0.701 nan 8.190 nan 0.000 0.430 309 I N 0.000 120.547 120.570 -0.038 0.000 2.984 309 I HA 0.000 4.171 4.170 0.001 0.000 0.288 309 I CA 0.000 61.285 61.300 -0.026 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