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 3id4_1_A DATA FIRST_RESID 221 DATA SEQUENCE MIEPVLENVQ PNSAASKAGL QAGDRIVKVD GQPLTQWVTF VMLVRDNPGK DATA SEQUENCE SLALEIERQG SPLSLTLIPE SKPGNGKAIG FVGIEPKGKA SPV 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 0.000 176.311 176.300 0.019 0.000 1.140 221 M CA 0.000 55.310 55.300 0.017 0.000 0.988 221 M CB 0.000 32.607 32.600 0.012 0.000 1.302 222 I N -1.650 118.935 120.570 0.026 0.000 2.892 222 I HA 0.779 4.956 4.170 0.011 0.000 0.306 222 I C -1.190 174.939 176.117 0.020 0.000 1.078 222 I CA -0.491 60.825 61.300 0.026 0.000 1.032 222 I CB 2.639 40.669 38.000 0.049 0.000 1.229 222 I HN 0.779 nan 8.210 nan 0.000 0.435 223 E N 3.869 124.072 120.200 0.005 0.000 2.914 223 E HA 0.355 4.711 4.350 0.011 0.000 0.246 223 E C -2.610 173.975 176.600 -0.025 0.000 1.146 223 E CA -1.685 54.709 56.400 -0.009 0.000 0.803 223 E CB 1.186 30.877 29.700 -0.016 0.000 1.409 223 E HN 0.469 nan 8.360 nan 0.000 0.392 224 P HA -0.033 nan 4.420 nan 0.000 0.264 224 P C -0.411 176.826 177.300 -0.105 0.000 1.193 224 P CA -0.042 63.013 63.100 -0.075 0.000 0.763 224 P CB 0.665 32.370 31.700 0.008 0.000 0.810 225 V N 4.961 124.794 119.914 -0.136 0.000 2.509 225 V HA 0.205 4.331 4.120 0.011 0.000 0.284 225 V C 0.577 176.588 176.094 -0.137 0.000 1.047 225 V CA -0.594 61.639 62.300 -0.112 0.000 0.952 225 V CB 0.913 32.681 31.823 -0.092 0.000 0.988 225 V HN 0.348 nan 8.190 nan 0.000 0.469 226 L N 3.608 124.776 121.223 -0.091 0.000 2.305 226 L HA 0.371 4.717 4.340 0.011 0.000 0.281 226 L C 1.286 178.117 176.870 -0.064 0.000 1.085 226 L CA 0.060 54.856 54.840 -0.074 0.000 0.813 226 L CB 1.080 43.120 42.059 -0.031 0.000 1.157 226 L HN 0.804 nan 8.230 nan 0.000 0.436 227 E N 2.572 122.733 120.200 -0.066 0.000 2.216 227 E HA -0.018 4.338 4.350 0.011 0.000 0.192 227 E C 0.085 176.672 176.600 -0.023 0.000 0.973 227 E CA 0.237 56.608 56.400 -0.049 0.000 0.851 227 E CB 0.618 30.281 29.700 -0.060 0.000 0.804 227 E HN 0.715 nan 8.360 nan 0.000 0.477 228 N N -0.930 117.764 118.700 -0.010 0.000 2.446 228 N HA 0.192 4.939 4.740 0.011 0.000 0.272 228 N C -2.106 173.414 175.510 0.017 0.000 1.127 228 N CA -0.557 52.497 53.050 0.006 0.000 0.896 228 N CB 2.349 40.845 38.487 0.015 0.000 1.658 228 N HN -0.151 nan 8.380 nan 0.000 0.483 229 V N 2.945 122.870 119.914 0.018 0.000 2.376 229 V HA 0.381 4.508 4.120 0.011 0.000 0.287 229 V C -0.171 175.940 176.094 0.029 0.000 1.015 229 V CA -0.690 61.623 62.300 0.022 0.000 0.834 229 V CB 1.143 32.976 31.823 0.018 0.000 1.001 229 V HN 0.648 nan 8.190 nan 0.000 0.428 230 Q N 5.638 125.462 119.800 0.040 0.000 2.361 230 Q HA 0.199 4.546 4.340 0.011 0.000 0.276 230 Q C -2.317 173.714 176.000 0.051 0.000 1.022 230 Q CA -1.371 54.467 55.803 0.059 0.000 0.898 230 Q CB 0.492 29.290 28.738 0.101 0.000 1.246 230 Q HN 0.451 nan 8.270 nan 0.000 0.410 231 P HA -0.094 nan 4.420 nan 0.000 0.269 231 P C -0.301 177.029 177.300 0.049 0.000 1.215 231 P CA 0.155 63.279 63.100 0.041 0.000 0.780 231 P CB 0.380 32.100 31.700 0.034 0.000 0.898 232 N N -0.717 118.008 118.700 0.042 0.000 2.735 232 N HA -0.170 4.577 4.740 0.011 0.000 0.248 232 N C -0.692 174.855 175.510 0.061 0.000 1.083 232 N CA 1.098 54.175 53.050 0.045 0.000 0.703 232 N CB -1.333 37.179 38.487 0.043 0.000 1.005 232 N HN 0.469 nan 8.380 nan 0.000 0.550 233 S N -2.568 113.167 115.700 0.059 0.000 2.726 233 S HA 0.855 5.332 4.470 0.011 0.000 0.308 233 S C 1.463 176.087 174.600 0.040 0.000 1.115 233 S CA -0.282 57.959 58.200 0.068 0.000 0.965 233 S CB 1.544 64.779 63.200 0.058 0.000 1.145 233 S HN 0.343 nan 8.310 nan 0.000 0.532 234 A N 0.742 123.580 122.820 0.029 0.000 1.933 234 A HA 0.187 4.514 4.320 0.011 0.000 0.218 234 A C 2.269 179.858 177.584 0.007 0.000 1.175 234 A CA 1.846 53.891 52.037 0.013 0.000 0.628 234 A CB -1.617 17.382 19.000 -0.001 0.000 0.814 234 A HN 1.342 nan 8.150 nan 0.000 0.444 235 A N 0.189 123.007 122.820 -0.004 0.000 1.929 235 A HA -0.033 4.294 4.320 0.011 0.000 0.216 235 A C 2.506 180.100 177.584 0.017 0.000 1.176 235 A CA 2.101 54.145 52.037 0.011 0.000 0.628 235 A CB -0.860 18.145 19.000 0.008 0.000 0.816 235 A HN 0.952 nan 8.150 nan 0.000 0.444 236 S N 0.023 115.734 115.700 0.018 0.000 2.368 236 S HA -0.186 4.291 4.470 0.011 0.000 0.224 236 S C 1.966 176.577 174.600 0.019 0.000 1.029 236 S CA 1.519 59.730 58.200 0.020 0.000 0.988 236 S CB -0.386 62.828 63.200 0.024 0.000 0.838 236 S HN 0.591 nan 8.310 nan 0.000 0.462 237 K N 1.576 121.988 120.400 0.020 0.000 2.147 237 K HA 0.050 4.377 4.320 0.011 0.000 0.205 237 K C 2.125 178.734 176.600 0.016 0.000 1.049 237 K CA 1.085 57.383 56.287 0.018 0.000 0.936 237 K CB -0.574 31.937 32.500 0.019 0.000 0.722 237 K HN 0.478 nan 8.250 nan 0.000 0.446 238 A N 0.171 123.002 122.820 0.017 0.000 2.168 238 A HA 0.098 4.425 4.320 0.011 0.000 0.215 238 A C 1.422 179.015 177.584 0.016 0.000 1.152 238 A CA 1.161 53.208 52.037 0.018 0.000 0.716 238 A CB -0.490 18.524 19.000 0.024 0.000 0.794 238 A HN 0.590 nan 8.150 nan 0.000 0.465 239 G N -1.733 107.075 108.800 0.015 0.000 2.141 239 G HA2 -0.192 3.775 3.960 0.011 0.000 0.231 239 G HA3 -0.192 3.775 3.960 0.011 0.000 0.231 239 G C 0.076 174.982 174.900 0.011 0.000 0.984 239 G CA 0.167 45.274 45.100 0.012 0.000 0.660 239 G HN 0.416 nan 8.290 nan 0.000 0.525 240 L N 0.497 121.728 121.223 0.014 0.000 2.452 240 L HA 0.563 4.910 4.340 0.011 0.000 0.267 240 L C 0.931 177.806 176.870 0.008 0.000 1.188 240 L CA 0.103 54.950 54.840 0.011 0.000 0.821 240 L CB 0.976 43.047 42.059 0.019 0.000 1.102 240 L HN 0.623 nan 8.230 nan 0.000 0.470 241 Q N 2.034 121.836 119.800 0.003 0.000 2.501 241 Q HA 0.732 5.079 4.340 0.011 0.000 0.288 241 Q C -1.144 174.853 176.000 -0.005 0.000 1.051 241 Q CA -1.138 54.665 55.803 0.001 0.000 0.788 241 Q CB 1.762 30.500 28.738 -0.000 0.000 1.469 241 Q HN 0.598 nan 8.270 nan 0.000 0.416 242 A N 0.278 123.095 122.820 -0.006 0.000 2.540 242 A HA 0.447 4.774 4.320 0.011 0.000 0.239 242 A C 1.237 178.810 177.584 -0.018 0.000 1.061 242 A CA 1.066 53.095 52.037 -0.013 0.000 0.758 242 A CB -0.972 18.021 19.000 -0.011 0.000 0.991 242 A HN 1.704 nan 8.150 nan 0.000 0.502 243 G N 1.850 110.633 108.800 -0.027 0.000 2.234 243 G HA2 -0.187 3.780 3.960 0.011 0.000 0.235 243 G HA3 -0.187 3.780 3.960 0.011 0.000 0.235 243 G C 0.003 174.885 174.900 -0.030 0.000 0.997 243 G CA 0.263 45.346 45.100 -0.029 0.000 0.623 243 G HN 0.826 nan 8.290 nan 0.000 0.514 244 D N 1.003 121.386 120.400 -0.028 0.000 2.399 244 D HA 0.478 5.124 4.640 0.011 0.000 0.241 244 D C 0.909 177.184 176.300 -0.041 0.000 1.133 244 D CA 0.326 54.309 54.000 -0.029 0.000 0.890 244 D CB 0.474 41.260 40.800 -0.023 0.000 1.201 244 D HN 0.406 nan 8.370 nan 0.000 0.432 245 R N 1.641 122.117 120.500 -0.040 0.000 2.387 245 R HA 0.465 4.812 4.340 0.011 0.000 0.314 245 R C -0.285 175.984 176.300 -0.051 0.000 0.958 245 R CA -0.744 55.327 56.100 -0.047 0.000 0.846 245 R CB 1.416 31.693 30.300 -0.038 0.000 1.147 245 R HN 0.340 nan 8.270 nan 0.000 0.447 246 I N 4.171 124.697 120.570 -0.073 0.000 2.379 246 I HA 0.006 4.183 4.170 0.011 0.000 0.290 246 I C 1.518 177.599 176.117 -0.060 0.000 1.063 246 I CA -0.168 61.075 61.300 -0.095 0.000 1.351 246 I CB 1.134 39.005 38.000 -0.214 0.000 1.410 246 I HN 0.550 nan 8.210 nan 0.000 0.505 247 V N 2.385 122.276 119.914 -0.039 0.000 3.212 247 V HA 0.309 4.435 4.120 0.011 0.000 0.244 247 V C 0.688 176.776 176.094 -0.011 0.000 1.151 247 V CA 0.476 62.764 62.300 -0.020 0.000 1.119 247 V CB -0.283 31.532 31.823 -0.014 0.000 0.838 247 V HN 0.621 nan 8.190 nan 0.000 0.470 248 K N 0.231 120.625 120.400 -0.010 0.000 2.469 248 K HA 0.767 5.093 4.320 0.011 0.000 0.254 248 K C -1.887 174.722 176.600 0.015 0.000 0.939 248 K CA -0.608 55.681 56.287 0.004 0.000 0.812 248 K CB 3.337 35.841 32.500 0.007 0.000 1.301 248 K HN 0.040 nan 8.250 nan 0.000 0.433 249 V N 2.353 122.287 119.914 0.033 0.000 2.483 249 V HA 0.136 4.263 4.120 0.011 0.000 0.297 249 V C -0.715 175.405 176.094 0.042 0.000 1.027 249 V CA -0.662 61.674 62.300 0.061 0.000 0.855 249 V CB 1.419 33.315 31.823 0.120 0.000 0.995 249 V HN 0.874 nan 8.190 nan 0.000 0.424 250 D N 4.256 124.676 120.400 0.034 0.000 2.708 250 D HA -0.167 4.480 4.640 0.011 0.000 0.236 250 D C 1.301 177.611 176.300 0.015 0.000 1.146 250 D CA 2.041 56.053 54.000 0.020 0.000 0.662 250 D CB -1.080 39.728 40.800 0.015 0.000 1.059 250 D HN 1.470 nan 8.370 nan 0.000 0.428 251 G N -0.381 108.428 108.800 0.015 0.000 2.179 251 G HA2 -0.313 3.654 3.960 0.011 0.000 0.260 251 G HA3 -0.313 3.654 3.960 0.011 0.000 0.260 251 G C 0.101 175.007 174.900 0.011 0.000 0.977 251 G CA 0.802 45.908 45.100 0.011 0.000 0.641 251 G HN 0.826 nan 8.290 nan 0.000 0.533 252 Q N -0.588 119.221 119.800 0.014 0.000 2.331 252 Q HA 0.723 5.070 4.340 0.011 0.000 0.272 252 Q C -3.236 172.774 176.000 0.017 0.000 1.062 252 Q CA -2.421 53.390 55.803 0.014 0.000 0.806 252 Q CB 2.696 31.442 28.738 0.013 0.000 1.312 252 Q HN 0.130 nan 8.270 nan 0.000 0.431 253 P HA 0.039 nan 4.420 nan 0.000 0.269 253 P C -0.788 176.526 177.300 0.023 0.000 1.209 253 P CA -0.087 63.022 63.100 0.015 0.000 0.776 253 P CB 0.524 32.231 31.700 0.012 0.000 0.876 254 L N 1.793 123.033 121.223 0.027 0.000 2.371 254 L HA 0.259 4.605 4.340 0.011 0.000 0.272 254 L C 1.587 178.484 176.870 0.046 0.000 1.124 254 L CA 0.219 55.085 54.840 0.043 0.000 0.816 254 L CB 0.532 42.624 42.059 0.055 0.000 1.129 254 L HN 0.504 nan 8.230 nan 0.000 0.448 255 T N -1.927 112.657 114.554 0.051 0.000 2.959 255 T HA 0.231 4.588 4.350 0.011 0.000 0.254 255 T C 0.445 175.187 174.700 0.069 0.000 1.003 255 T CA -0.182 61.948 62.100 0.050 0.000 0.950 255 T CB 0.401 69.290 68.868 0.035 0.000 1.090 255 T HN 0.576 nan 8.240 nan 0.000 0.503 256 Q N -0.548 119.304 119.800 0.087 0.000 2.315 256 Q HA 0.276 4.622 4.340 0.011 0.000 0.273 256 Q C -0.484 175.624 176.000 0.181 0.000 1.053 256 Q CA -0.913 54.964 55.803 0.122 0.000 0.817 256 Q CB 2.172 30.961 28.738 0.086 0.000 1.326 256 Q HN 0.332 nan 8.270 nan 0.000 0.423 257 W N 3.441 124.769 121.300 0.046 0.000 2.363 257 W HA -0.144 4.517 4.660 0.002 0.000 0.296 257 W C 1.110 177.697 176.519 0.113 0.000 1.212 257 W CA 1.522 58.912 57.345 0.075 0.000 1.260 257 W CB 0.238 29.729 29.460 0.053 0.000 1.131 257 W HN 0.582 nan 8.180 nan 0.000 0.530 258 V N 1.646 121.601 119.914 0.067 0.000 2.568 258 V HA -0.288 3.839 4.120 0.011 0.000 0.253 258 V C 2.082 178.105 176.094 -0.117 0.000 1.072 258 V CA 2.805 65.074 62.300 -0.051 0.000 1.084 258 V CB -0.704 31.141 31.823 0.036 0.000 0.676 258 V HN 0.163 nan 8.190 nan 0.000 0.469 259 T N 0.201 114.718 114.554 -0.062 0.000 2.708 259 T HA -0.189 4.168 4.350 0.011 0.000 0.266 259 T C 1.561 176.196 174.700 -0.109 0.000 1.037 259 T CA 2.075 64.141 62.100 -0.058 0.000 1.146 259 T CB -0.454 68.413 68.868 -0.001 0.000 0.865 259 T HN 0.617 nan 8.240 nan 0.000 0.435 260 F N 1.943 121.692 119.950 -0.335 0.000 2.134 260 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 260 F C 2.225 177.737 175.800 -0.480 0.000 1.097 260 F CA 0.612 58.351 58.000 -0.435 0.000 1.264 260 F CB -0.636 37.980 39.000 -0.640 0.000 1.001 260 F HN -0.093 nan 8.300 nan 0.000 0.479 261 V N 0.948 120.501 119.914 -0.603 0.000 2.287 261 V HA -0.379 3.748 4.120 0.011 0.000 0.248 261 V C 2.573 178.460 176.094 -0.344 0.000 1.053 261 V CA 2.258 64.258 62.300 -0.500 0.000 1.027 261 V CB -0.722 30.894 31.823 -0.346 0.000 0.646 261 V HN 0.519 nan 8.190 nan 0.000 0.447 262 M N -0.717 118.732 119.600 -0.251 0.000 2.132 262 M HA -0.151 4.336 4.480 0.011 0.000 0.263 262 M C 2.170 178.353 176.300 -0.195 0.000 1.065 262 M CA 1.976 57.174 55.300 -0.170 0.000 1.122 262 M CB -0.240 32.293 32.600 -0.112 0.000 1.365 262 M HN 0.292 nan 8.290 nan 0.000 0.411 263 L N -0.306 120.769 121.223 -0.247 0.000 2.046 263 L HA -0.206 4.141 4.340 0.011 0.000 0.208 263 L C 2.370 179.066 176.870 -0.290 0.000 1.077 263 L CA 0.896 55.596 54.840 -0.233 0.000 0.747 263 L CB -0.596 41.331 42.059 -0.219 0.000 0.896 263 L HN 0.157 nan 8.230 nan 0.000 0.432 264 V N -0.417 119.222 119.914 -0.458 0.000 2.307 264 V HA -0.252 3.875 4.120 0.011 0.000 0.245 264 V C 2.563 178.524 176.094 -0.221 0.000 1.045 264 V CA 1.673 63.729 62.300 -0.407 0.000 1.024 264 V CB -0.552 30.919 31.823 -0.587 0.000 0.651 264 V HN 0.381 nan 8.190 nan 0.000 0.449 265 R N 0.026 120.412 120.500 -0.191 0.000 2.096 265 R HA -0.154 4.193 4.340 0.011 0.000 0.235 265 R C 1.785 178.040 176.300 -0.074 0.000 1.127 265 R CA 1.643 57.686 56.100 -0.095 0.000 0.968 265 R CB -0.304 29.951 30.300 -0.076 0.000 0.861 265 R HN 0.490 nan 8.270 nan 0.000 0.440 266 D N -0.327 120.018 120.400 -0.092 0.000 2.355 266 D HA 0.005 4.651 4.640 0.011 0.000 0.218 266 D C 0.045 176.309 176.300 -0.060 0.000 1.004 266 D CA 0.705 54.665 54.000 -0.067 0.000 0.880 266 D CB 0.159 40.919 40.800 -0.067 0.000 0.911 266 D HN 0.111 nan 8.370 nan 0.000 0.528 267 N N 1.180 119.836 118.700 -0.073 0.000 2.642 267 N HA 0.126 4.873 4.740 0.011 0.000 0.308 267 N C -2.705 172.775 175.510 -0.050 0.000 1.914 267 N CA -0.853 52.161 53.050 -0.061 0.000 0.893 267 N CB 1.842 40.285 38.487 -0.073 0.000 1.322 267 N HN 0.086 nan 8.380 nan 0.000 0.490 268 P HA 0.051 nan 4.420 nan 0.000 0.264 268 P C 1.012 178.303 177.300 -0.015 0.000 1.193 268 P CA 1.026 64.116 63.100 -0.017 0.000 0.763 268 P CB 0.769 32.466 31.700 -0.005 0.000 0.810 269 G N 2.313 111.107 108.800 -0.010 0.000 2.205 269 G HA2 -0.228 3.739 3.960 0.011 0.000 0.261 269 G HA3 -0.228 3.739 3.960 0.011 0.000 0.261 269 G C 0.168 175.061 174.900 -0.011 0.000 0.980 269 G CA -0.015 45.081 45.100 -0.007 0.000 0.632 269 G HN 0.570 nan 8.290 nan 0.000 0.533 270 K N 0.602 120.991 120.400 -0.019 0.000 2.098 270 K HA 0.562 4.889 4.320 0.011 0.000 0.261 270 K C -0.207 176.382 176.600 -0.017 0.000 0.987 270 K CA -0.321 55.954 56.287 -0.019 0.000 0.916 270 K CB 1.312 33.797 32.500 -0.026 0.000 1.039 270 K HN 0.080 nan 8.250 nan 0.000 0.455 271 S N 2.370 118.063 115.700 -0.011 0.000 2.399 271 S HA 0.247 4.724 4.470 0.011 0.000 0.301 271 S C -0.104 174.494 174.600 -0.004 0.000 1.093 271 S CA -0.653 57.544 58.200 -0.005 0.000 1.077 271 S CB -0.040 63.160 63.200 -0.001 0.000 0.980 271 S HN 0.302 nan 8.310 nan 0.000 0.494 272 L N 3.096 124.318 121.223 -0.002 0.000 2.276 272 L HA 0.523 4.870 4.340 0.011 0.000 0.286 272 L C 0.509 177.396 176.870 0.028 0.000 1.061 272 L CA -0.694 54.151 54.840 0.010 0.000 0.807 272 L CB 0.832 42.896 42.059 0.008 0.000 1.177 272 L HN 0.581 nan 8.230 nan 0.000 0.429 273 A N 6.200 129.036 122.820 0.027 0.000 2.302 273 A HA 0.615 4.942 4.320 0.011 0.000 0.295 273 A C -0.308 177.299 177.584 0.039 0.000 1.235 273 A CA -0.376 51.678 52.037 0.027 0.000 0.876 273 A CB 0.065 19.076 19.000 0.018 0.000 1.133 273 A HN 0.666 nan 8.150 nan 0.000 0.533 274 L N 2.409 123.655 121.223 0.039 0.000 2.317 274 L HA 0.459 4.806 4.340 0.011 0.000 0.281 274 L C 0.256 177.135 176.870 0.016 0.000 1.024 274 L CA -0.375 54.487 54.840 0.035 0.000 0.810 274 L CB 1.690 43.773 42.059 0.041 0.000 1.240 274 L HN 0.688 nan 8.230 nan 0.000 0.427 275 E N 3.909 124.113 120.200 0.007 0.000 2.151 275 E HA 0.505 4.861 4.350 0.011 0.000 0.275 275 E C -0.908 175.686 176.600 -0.011 0.000 0.936 275 E CA -0.486 55.913 56.400 -0.000 0.000 0.777 275 E CB 2.516 32.217 29.700 0.000 0.000 1.108 275 E HN 0.472 nan 8.360 nan 0.000 0.401 276 I N -1.029 119.534 120.570 -0.011 0.000 3.023 276 I HA 0.549 4.726 4.170 0.011 0.000 0.312 276 I C -0.441 175.667 176.117 -0.015 0.000 1.056 276 I CA -0.942 60.347 61.300 -0.019 0.000 1.033 276 I CB 2.066 40.054 38.000 -0.020 0.000 1.233 276 I HN 0.142 nan 8.210 nan 0.000 0.462 277 E N 2.726 122.915 120.200 -0.019 0.000 2.158 277 E HA 0.408 4.765 4.350 0.011 0.000 0.271 277 E C -1.294 175.296 176.600 -0.016 0.000 0.911 277 E CA -0.593 55.797 56.400 -0.015 0.000 0.767 277 E CB 2.445 32.135 29.700 -0.016 0.000 1.120 277 E HN 0.535 nan 8.360 nan 0.000 0.405 278 R N 2.592 123.085 120.500 -0.013 0.000 2.371 278 R HA 0.137 4.484 4.340 0.011 0.000 0.312 278 R C -0.255 176.039 176.300 -0.011 0.000 0.980 278 R CA -0.079 56.014 56.100 -0.012 0.000 0.867 278 R CB 0.394 30.689 30.300 -0.009 0.000 1.163 278 R HN 0.533 nan 8.270 nan 0.000 0.492 279 Q N 2.585 122.378 119.800 -0.012 0.000 2.461 279 Q HA -0.240 4.106 4.340 0.011 0.000 0.273 279 Q C 0.453 176.447 176.000 -0.010 0.000 1.163 279 Q CA 1.181 56.977 55.803 -0.011 0.000 0.929 279 Q CB -1.071 27.661 28.738 -0.009 0.000 1.334 279 Q HN 1.216 nan 8.270 nan 0.000 0.499 280 G N -1.636 107.158 108.800 -0.011 0.000 2.157 280 G HA2 -0.282 3.684 3.960 0.011 0.000 0.248 280 G HA3 -0.282 3.684 3.960 0.011 0.000 0.248 280 G C -0.041 174.855 174.900 -0.008 0.000 0.979 280 G CA 0.256 45.350 45.100 -0.010 0.000 0.650 280 G HN 0.374 nan 8.290 nan 0.000 0.529 281 S N 1.366 117.062 115.700 -0.008 0.000 2.503 281 S HA 0.703 5.180 4.470 0.011 0.000 0.301 281 S C -2.630 171.966 174.600 -0.006 0.000 1.087 281 S CA -1.106 57.091 58.200 -0.006 0.000 1.042 281 S CB 2.785 65.982 63.200 -0.005 0.000 1.043 281 S HN 0.160 nan 8.310 nan 0.000 0.489 282 P HA 0.517 nan 4.420 nan 0.000 0.279 282 P C -1.242 176.056 177.300 -0.003 0.000 1.239 282 P CA -0.548 62.549 63.100 -0.005 0.000 0.789 282 P CB 0.552 32.250 31.700 -0.003 0.000 0.933 283 L N 1.919 123.140 121.223 -0.003 0.000 2.472 283 L HA 0.480 4.827 4.340 0.011 0.000 0.260 283 L C -0.842 176.029 176.870 0.001 0.000 0.963 283 L CA -0.232 54.608 54.840 -0.001 0.000 0.829 283 L CB 2.252 44.310 42.059 -0.002 0.000 1.348 283 L HN 0.199 nan 8.230 nan 0.000 0.408 284 S N 4.273 119.975 115.700 0.003 0.000 2.475 284 S HA 0.875 5.352 4.470 0.011 0.000 0.298 284 S C -0.749 173.856 174.600 0.008 0.000 1.119 284 S CA -0.505 57.698 58.200 0.006 0.000 1.085 284 S CB 1.017 64.220 63.200 0.006 0.000 1.028 284 S HN 0.480 nan 8.310 nan 0.000 0.489 285 L N 1.480 122.710 121.223 0.012 0.000 2.359 285 L HA 0.623 4.970 4.340 0.011 0.000 0.256 285 L C -0.529 176.353 176.870 0.020 0.000 1.026 285 L CA -0.859 53.990 54.840 0.015 0.000 0.828 285 L CB 2.482 44.551 42.059 0.017 0.000 1.406 285 L HN 0.453 nan 8.230 nan 0.000 0.413 286 T N 2.395 116.961 114.554 0.019 0.000 2.786 286 T HA 0.551 4.907 4.350 0.011 0.000 0.283 286 T C -0.933 173.781 174.700 0.023 0.000 0.992 286 T CA -0.285 61.827 62.100 0.020 0.000 0.954 286 T CB 1.505 70.381 68.868 0.013 0.000 0.934 286 T HN 0.212 nan 8.240 nan 0.000 0.440 287 L N 5.130 126.370 121.223 0.028 0.000 2.305 287 L HA 0.650 4.997 4.340 0.011 0.000 0.284 287 L C -1.154 175.720 176.870 0.007 0.000 1.013 287 L CA -0.606 54.250 54.840 0.028 0.000 0.819 287 L CB 0.775 42.871 42.059 0.061 0.000 1.227 287 L HN 0.645 nan 8.230 nan 0.000 0.417 288 I N 7.263 127.833 120.570 0.001 0.000 2.405 288 I HA 0.345 4.522 4.170 0.011 0.000 0.280 288 I C -2.147 173.962 176.117 -0.012 0.000 1.027 288 I CA -1.781 59.515 61.300 -0.008 0.000 1.161 288 I CB 1.400 39.400 38.000 0.000 0.000 1.300 288 I HN 0.456 nan 8.210 nan 0.000 0.463 289 P HA 0.076 nan 4.420 nan 0.000 0.268 289 P C -0.520 176.787 177.300 0.011 0.000 1.205 289 P CA 0.010 63.092 63.100 -0.029 0.000 0.771 289 P CB 0.553 32.215 31.700 -0.063 0.000 0.858 290 E N 0.484 120.715 120.200 0.051 0.000 2.343 290 E HA 0.232 4.589 4.350 0.011 0.000 0.269 290 E C 0.039 176.684 176.600 0.075 0.000 1.047 290 E CA -0.449 55.993 56.400 0.070 0.000 0.874 290 E CB 0.634 30.399 29.700 0.108 0.000 1.033 290 E HN 0.250 nan 8.360 nan 0.000 0.409 291 S N 2.199 117.925 115.700 0.045 0.000 2.499 291 S HA 0.159 4.636 4.470 0.011 0.000 0.275 291 S C -0.624 173.991 174.600 0.025 0.000 1.257 291 S CA -0.423 57.795 58.200 0.030 0.000 1.050 291 S CB 0.113 63.320 63.200 0.012 0.000 0.937 291 S HN 0.241 nan 8.310 nan 0.000 0.490 292 K N 3.939 124.348 120.400 0.015 0.000 2.443 292 K HA 0.521 4.848 4.320 0.011 0.000 0.251 292 K C -2.989 173.591 176.600 -0.033 0.000 0.972 292 K CA -2.498 53.773 56.287 -0.027 0.000 0.833 292 K CB 1.095 33.548 32.500 -0.078 0.000 1.317 292 K HN 0.291 nan 8.250 nan 0.000 0.441 293 P HA 0.108 nan 4.420 nan 0.000 0.265 293 P C -0.230 177.047 177.300 -0.039 0.000 1.193 293 P CA 0.134 63.211 63.100 -0.039 0.000 0.765 293 P CB 0.542 32.215 31.700 -0.044 0.000 0.823 294 G N 1.485 110.270 108.800 -0.025 0.000 2.685 294 G HA2 0.171 4.138 3.960 0.011 0.000 0.298 294 G HA3 0.171 4.138 3.960 0.011 0.000 0.298 294 G C 0.608 175.499 174.900 -0.016 0.000 1.277 294 G CA -0.636 44.453 45.100 -0.019 0.000 0.986 294 G HN 0.413 nan 8.290 nan 0.000 0.487 295 N N -1.300 117.392 118.700 -0.012 0.000 2.270 295 N HA 0.035 4.782 4.740 0.011 0.000 0.181 295 N C 1.794 177.298 175.510 -0.009 0.000 1.016 295 N CA 1.814 54.858 53.050 -0.010 0.000 0.870 295 N CB 0.106 38.589 38.487 -0.006 0.000 0.979 295 N HN 0.502 nan 8.380 nan 0.000 0.431 296 G N -1.190 107.605 108.800 -0.009 0.000 2.958 296 G HA2 0.178 4.145 3.960 0.011 0.000 0.225 296 G HA3 0.178 4.145 3.960 0.011 0.000 0.225 296 G C -0.416 174.479 174.900 -0.009 0.000 1.036 296 G CA -0.229 44.866 45.100 -0.008 0.000 0.880 296 G HN 0.411 nan 8.290 nan 0.000 0.557 297 K N -1.335 119.059 120.400 -0.010 0.000 2.658 297 K HA 0.698 5.025 4.320 0.011 0.000 0.293 297 K C -1.024 175.569 176.600 -0.011 0.000 1.026 297 K CA -0.767 55.513 56.287 -0.011 0.000 0.871 297 K CB 0.858 33.351 32.500 -0.011 0.000 1.524 297 K HN 0.161 nan 8.250 nan 0.000 0.400 298 A N 1.545 124.359 122.820 -0.011 0.000 2.477 298 A HA 0.505 4.832 4.320 0.011 0.000 0.246 298 A C 0.240 177.819 177.584 -0.007 0.000 1.078 298 A CA -0.475 51.556 52.037 -0.009 0.000 0.770 298 A CB -0.602 18.393 19.000 -0.008 0.000 1.011 298 A HN 0.672 nan 8.150 nan 0.000 0.494 299 I N -0.462 120.107 120.570 -0.001 0.000 2.846 299 I HA 0.832 5.009 4.170 0.011 0.000 0.307 299 I C 0.445 176.577 176.117 0.026 0.000 1.053 299 I CA -1.081 60.222 61.300 0.005 0.000 1.050 299 I CB 2.071 40.078 38.000 0.011 0.000 1.239 299 I HN 0.581 nan 8.210 nan 0.000 0.439 300 G N 2.241 111.049 108.800 0.014 0.000 2.444 300 G HA2 0.548 4.514 3.960 0.011 0.000 0.268 300 G HA3 0.548 4.514 3.960 0.011 0.000 0.268 300 G C -1.573 173.391 174.900 0.107 0.000 1.203 300 G CA -0.215 44.902 45.100 0.028 0.000 0.835 300 G HN 0.612 nan 8.290 nan 0.000 0.543 301 F N 2.084 122.002 119.950 -0.053 0.000 2.596 301 F HA 0.425 4.964 4.527 0.021 0.000 0.311 301 F C 0.339 176.128 175.800 -0.019 0.000 1.116 301 F CA -0.934 57.045 58.000 -0.035 0.000 0.957 301 F CB 2.164 41.156 39.000 -0.014 0.000 1.250 301 F HN 0.446 nan 8.300 nan 0.000 0.444 302 V N 1.918 121.402 119.914 -0.716 0.000 3.548 302 V HA 0.511 4.638 4.120 0.011 0.000 0.279 302 V C 0.862 176.667 176.094 -0.481 0.000 1.446 302 V CA 0.358 62.408 62.300 -0.417 0.000 1.023 302 V CB 0.161 31.861 31.823 -0.205 0.000 0.820 302 V HN 1.760 nan 8.190 nan 0.000 0.438 303 G N 1.393 109.582 108.800 -1.017 0.000 2.248 303 G HA2 -0.194 3.772 3.960 0.011 0.000 0.252 303 G HA3 -0.194 3.772 3.960 0.011 0.000 0.252 303 G C -0.327 174.479 174.900 -0.157 0.000 1.085 303 G CA 0.390 45.223 45.100 -0.444 0.000 0.845 303 G HN 0.627 nan 8.290 nan 0.000 0.494 304 I N 0.064 120.551 120.570 -0.138 0.000 2.404 304 I HA 0.433 4.609 4.170 0.011 0.000 0.293 304 I C 0.241 176.421 176.117 0.105 0.000 0.992 304 I CA -0.757 60.570 61.300 0.045 0.000 1.149 304 I CB 1.960 40.063 38.000 0.171 0.000 1.315 304 I HN 0.260 nan 8.210 nan 0.000 0.446 305 E N 8.875 129.120 120.200 0.075 0.000 2.113 305 E HA 0.429 4.786 4.350 0.011 0.000 0.273 305 E C -2.545 174.038 176.600 -0.028 0.000 0.924 305 E CA -2.008 54.423 56.400 0.051 0.000 0.764 305 E CB 1.688 31.407 29.700 0.033 0.000 1.104 305 E HN 0.210 nan 8.360 nan 0.000 0.406 306 P HA 0.129 nan 4.420 nan 0.000 0.279 306 P C -0.989 176.147 177.300 -0.274 0.000 1.252 306 P CA -0.534 62.346 63.100 -0.367 0.000 0.811 306 P CB 0.923 32.044 31.700 -0.964 0.000 1.035 307 K N 0.816 121.062 120.400 -0.257 0.000 2.379 307 K HA 0.450 4.777 4.320 0.011 0.000 0.284 307 K C 0.561 177.036 176.600 -0.209 0.000 1.044 307 K CA 0.639 56.816 56.287 -0.182 0.000 0.974 307 K CB -0.492 31.923 32.500 -0.142 0.000 0.962 307 K HN 0.846 nan 8.250 nan 0.000 0.474 308 G N 3.240 111.950 108.800 -0.150 0.000 2.255 308 G HA2 -0.144 3.822 3.960 0.011 0.000 0.216 308 G HA3 -0.144 3.822 3.960 0.011 0.000 0.216 308 G C -0.688 174.149 174.900 -0.105 0.000 1.307 308 G CA -0.535 44.484 45.100 -0.135 0.000 1.162 308 G HN 0.564 nan 8.290 nan 0.000 0.494 309 K N 0.639 120.983 120.400 -0.093 0.000 2.414 309 K HA 0.626 4.953 4.320 0.011 0.000 0.204 309 K C 0.836 177.416 176.600 -0.033 0.000 1.026 309 K CA 0.467 56.724 56.287 -0.050 0.000 1.108 309 K CB 1.297 33.780 32.500 -0.029 0.000 0.855 309 K HN 0.801 nan 8.250 nan 0.000 0.517 310 A N 1.130 123.907 122.820 -0.072 0.000 2.287 310 A HA 0.336 4.663 4.320 0.011 0.000 0.273 310 A C 0.228 177.845 177.584 0.055 0.000 1.091 310 A CA -0.334 51.702 52.037 -0.002 0.000 0.817 310 A CB 0.836 19.787 19.000 -0.083 0.000 1.069 310 A HN 0.151 nan 8.150 nan 0.000 0.492 311 S N 0.372 116.155 115.700 0.138 0.000 2.632 311 S HA 0.552 5.029 4.470 0.011 0.000 0.267 311 S C -2.431 172.293 174.600 0.207 0.000 1.276 311 S CA -1.191 57.097 58.200 0.146 0.000 0.998 311 S CB 0.006 63.291 63.200 0.141 0.000 0.953 311 S HN 0.500 nan 8.310 nan 0.000 0.547 312 P HA 0.240 nan 4.420 nan 0.000 0.268 312 P C -0.864 176.600 177.300 0.274 0.000 1.208 312 P CA -0.267 62.974 63.100 0.234 0.000 0.777 312 P CB 0.560 32.419 31.700 0.265 0.000 0.875 313 V N 0.000 120.020 119.914 0.176 0.000 2.409 313 V HA 0.000 4.127 4.120 0.011 0.000 0.244 313 V CA 0.000 62.327 62.300 0.044 0.000 1.235 313 V CB 0.000 31.870 31.823 0.079 0.000 1.184 313 V HN 0.000 nan 8.190 nan 0.000 0.556