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 3i38_1_B DATA FIRST_RESID 200 DATA SEQUENCE HPLFDIVGHN LEIVLPLAPW EAALGAKVTV PTLKESILLT VPPGSQAGQR DATA SEQUENCE LRIKGKGLVS XXHTGDLFAV IKIVXPTKPD EKARELWQQL AAAEASFDPR DATA SEQUENCE KTW 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 200 H HA 0.000 nan 4.556 nan 0.000 0.296 200 H C 0.000 175.307 175.328 -0.035 0.000 0.993 200 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 200 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 201 P HA 0.106 nan 4.420 nan 0.000 0.271 201 P C 0.453 177.734 177.300 -0.032 0.000 1.226 201 P CA -0.008 63.124 63.100 0.054 0.000 0.765 201 P CB 0.782 32.527 31.700 0.074 0.000 0.835 202 L N 2.234 123.362 121.223 -0.159 0.000 2.313 202 L HA 0.129 4.442 4.340 -0.045 0.000 0.214 202 L C 0.494 177.021 176.870 -0.571 0.000 1.119 202 L CA 1.081 55.648 54.840 -0.456 0.000 0.809 202 L CB -0.811 40.775 42.059 -0.788 0.000 0.933 202 L HN 0.310 nan 8.230 nan 0.000 0.449 203 F N -1.204 118.768 119.950 0.036 0.000 2.495 203 F HA 0.368 4.870 4.527 -0.042 0.000 0.327 203 F C 0.341 176.165 175.800 0.040 0.000 1.103 203 F CA -1.409 56.615 58.000 0.040 0.000 0.949 203 F CB 0.948 39.972 39.000 0.040 0.000 1.142 203 F HN -0.261 nan 8.300 nan 0.000 0.457 204 D N 3.244 123.773 120.400 0.215 0.000 2.264 204 D HA 0.376 4.989 4.640 -0.045 0.000 0.250 204 D C -0.184 176.204 176.300 0.147 0.000 1.113 204 D CA 0.023 54.106 54.000 0.139 0.000 0.871 204 D CB 1.454 42.308 40.800 0.091 0.000 1.167 204 D HN 0.343 nan 8.370 nan 0.000 0.447 205 I N 2.285 122.917 120.570 0.103 0.000 2.315 205 I HA 0.190 4.333 4.170 -0.045 0.000 0.291 205 I C -0.182 175.964 176.117 0.048 0.000 1.006 205 I CA -0.705 60.642 61.300 0.079 0.000 1.265 205 I CB 1.411 39.447 38.000 0.059 0.000 1.387 205 I HN -0.094 nan 8.210 nan 0.000 0.475 206 V N 6.369 126.311 119.914 0.047 0.000 2.385 206 V HA 0.547 4.641 4.120 -0.045 0.000 0.277 206 V C 0.774 176.860 176.094 -0.013 0.000 1.012 206 V CA -0.017 62.291 62.300 0.012 0.000 0.832 206 V CB 0.414 32.245 31.823 0.013 0.000 1.028 206 V HN 1.158 nan 8.190 nan 0.000 0.436 207 G N 4.194 112.947 108.800 -0.078 0.000 2.565 207 G HA2 -0.339 3.594 3.960 -0.045 0.000 0.295 207 G HA3 -0.339 3.594 3.960 -0.045 0.000 0.295 207 G C 0.479 175.259 174.900 -0.201 0.000 1.165 207 G CA 1.018 45.981 45.100 -0.228 0.000 0.977 207 G HN 0.830 nan 8.290 nan 0.000 0.546 208 H N 1.858 120.980 119.070 0.086 0.000 2.539 208 H HA 0.288 4.817 4.556 -0.045 0.000 0.269 208 H C 0.877 176.273 175.328 0.114 0.000 0.980 208 H CA 0.198 56.318 56.048 0.119 0.000 1.152 208 H CB 0.097 29.998 29.762 0.231 0.000 1.407 208 H HN 0.228 nan 8.280 nan 0.000 0.564 209 N N 0.877 119.691 118.700 0.190 0.000 2.489 209 N HA 0.338 5.051 4.740 -0.045 0.000 0.284 209 N C -0.673 174.935 175.510 0.162 0.000 1.158 209 N CA -0.375 52.802 53.050 0.212 0.000 0.965 209 N CB 1.763 40.463 38.487 0.354 0.000 1.195 209 N HN 0.089 nan 8.380 nan 0.000 0.506 210 L N 0.648 121.977 121.223 0.176 0.000 2.362 210 L HA 0.489 4.802 4.340 -0.045 0.000 0.271 210 L C -0.080 176.966 176.870 0.293 0.000 1.002 210 L CA -0.608 54.334 54.840 0.170 0.000 0.818 210 L CB 1.835 43.895 42.059 0.002 0.000 1.298 210 L HN 0.335 nan 8.230 nan 0.000 0.420 211 E N 3.300 123.679 120.200 0.298 0.000 2.272 211 E HA 0.592 4.915 4.350 -0.045 0.000 0.269 211 E C -1.307 175.438 176.600 0.242 0.000 0.877 211 E CA -0.634 55.930 56.400 0.273 0.000 0.755 211 E CB 3.631 33.435 29.700 0.173 0.000 1.192 211 E HN 0.409 nan 8.360 nan 0.000 0.422 212 I N 1.719 122.398 120.570 0.182 0.000 2.619 212 I HA 0.291 4.434 4.170 -0.045 0.000 0.292 212 I C -1.118 175.017 176.117 0.030 0.000 1.100 212 I CA -1.067 60.264 61.300 0.052 0.000 1.043 212 I CB 1.691 39.692 38.000 0.002 0.000 1.239 212 I HN 0.278 nan 8.210 nan 0.000 0.420 213 V N 7.287 127.193 119.914 -0.014 0.000 2.521 213 V HA 0.104 4.197 4.120 -0.045 0.000 0.286 213 V C -0.110 175.973 176.094 -0.019 0.000 1.034 213 V CA -0.245 62.050 62.300 -0.009 0.000 1.045 213 V CB 1.085 32.897 31.823 -0.018 0.000 0.974 213 V HN 0.466 nan 8.190 nan 0.000 0.480 214 L N 9.558 130.777 121.223 -0.006 0.000 2.301 214 L HA 0.616 4.929 4.340 -0.045 0.000 0.278 214 L C -2.504 174.349 176.870 -0.027 0.000 1.022 214 L CA -1.921 52.911 54.840 -0.013 0.000 0.854 214 L CB 1.451 43.512 42.059 0.003 0.000 1.226 214 L HN 0.378 nan 8.230 nan 0.000 0.429 215 P HA 0.335 nan 4.420 nan 0.000 0.282 215 P C -1.166 176.092 177.300 -0.070 0.000 1.262 215 P CA 0.004 63.072 63.100 -0.053 0.000 0.773 215 P CB 0.910 32.581 31.700 -0.050 0.000 0.879 216 L N 2.020 123.185 121.223 -0.097 0.000 2.381 216 L HA 0.704 5.017 4.340 -0.045 0.000 0.268 216 L C 0.475 177.195 176.870 -0.250 0.000 0.997 216 L CA -1.308 53.446 54.840 -0.143 0.000 0.818 216 L CB 2.137 44.125 42.059 -0.119 0.000 1.310 216 L HN 0.308 nan 8.230 nan 0.000 0.416 217 A N 3.463 126.039 122.820 -0.407 0.000 2.386 217 A HA 0.403 4.696 4.320 -0.045 0.000 0.248 217 A C -1.636 175.480 177.584 -0.779 0.000 1.082 217 A CA -1.040 50.516 52.037 -0.801 0.000 0.789 217 A CB -0.078 18.081 19.000 -1.401 0.000 1.025 217 A HN 0.615 nan 8.150 nan 0.000 0.490 218 P HA -0.164 nan 4.420 nan 0.000 0.218 218 P C 1.034 178.242 177.300 -0.154 0.000 1.148 218 P CA 1.858 64.792 63.100 -0.277 0.000 0.822 218 P CB -0.216 31.477 31.700 -0.011 0.000 0.784 219 W N 0.999 122.315 121.300 0.028 0.000 2.425 219 W HA 0.083 4.755 4.660 0.020 0.000 0.277 219 W C 1.684 178.195 176.519 -0.014 0.000 1.231 219 W CA 0.460 57.794 57.345 -0.018 0.000 1.248 219 W CB -1.702 27.728 29.460 -0.051 0.000 1.117 219 W HN -0.026 nan 8.180 nan 0.000 0.568 220 E N 0.968 121.096 120.200 -0.120 0.000 2.106 220 E HA -0.133 4.190 4.350 -0.045 0.000 0.192 220 E C 2.489 179.073 176.600 -0.027 0.000 0.984 220 E CA 1.374 57.757 56.400 -0.029 0.000 0.806 220 E CB -0.337 29.296 29.700 -0.111 0.000 0.750 220 E HN 0.363 nan 8.360 nan 0.000 0.458 221 A N 1.503 124.281 122.820 -0.070 0.000 1.872 221 A HA -0.030 4.263 4.320 -0.045 0.000 0.214 221 A C 2.391 179.964 177.584 -0.019 0.000 1.187 221 A CA 1.472 53.482 52.037 -0.045 0.000 0.614 221 A CB -0.610 18.352 19.000 -0.064 0.000 0.826 221 A HN 0.277 nan 8.150 nan 0.000 0.442 222 A N -0.247 122.571 122.820 -0.003 0.000 1.883 222 A HA -0.059 4.234 4.320 -0.045 0.000 0.217 222 A C 2.134 179.729 177.584 0.018 0.000 1.186 222 A CA 1.664 53.705 52.037 0.006 0.000 0.624 222 A CB -0.577 18.442 19.000 0.031 0.000 0.822 222 A HN 0.465 nan 8.150 nan 0.000 0.444 223 L N -1.782 119.468 121.223 0.045 0.000 2.307 223 L HA 0.306 4.619 4.340 -0.045 0.000 0.211 223 L C 1.241 178.129 176.870 0.030 0.000 1.099 223 L CA 0.414 55.279 54.840 0.042 0.000 0.816 223 L CB -0.700 41.401 42.059 0.070 0.000 0.952 223 L HN 0.667 nan 8.230 nan 0.000 0.455 224 G N -0.011 108.807 108.800 0.029 0.000 2.663 224 G HA2 0.235 4.168 3.960 -0.045 0.000 0.686 224 G HA3 0.235 4.168 3.960 -0.045 0.000 0.686 224 G C -0.924 173.995 174.900 0.032 0.000 1.246 224 G CA -0.514 44.599 45.100 0.021 0.000 0.795 224 G HN 0.553 nan 8.290 nan 0.000 0.627 225 A N 0.650 123.485 122.820 0.024 0.000 2.597 225 A HA 0.824 5.117 4.320 -0.045 0.000 0.292 225 A C -0.682 176.914 177.584 0.020 0.000 1.057 225 A CA -0.490 51.565 52.037 0.031 0.000 0.674 225 A CB 1.311 20.335 19.000 0.040 0.000 1.278 225 A HN 0.969 nan 8.150 nan 0.000 0.416 226 K N 1.047 121.460 120.400 0.021 0.000 2.293 226 K HA 0.602 4.895 4.320 -0.045 0.000 0.267 226 K C -1.223 175.387 176.600 0.016 0.000 1.010 226 K CA -0.443 55.853 56.287 0.015 0.000 0.875 226 K CB 1.845 34.353 32.500 0.013 0.000 1.106 226 K HN 0.401 nan 8.250 nan 0.000 0.450 227 V N 2.188 122.110 119.914 0.012 0.000 2.680 227 V HA 0.254 4.347 4.120 -0.045 0.000 0.309 227 V C -0.012 176.089 176.094 0.011 0.000 1.052 227 V CA -0.825 61.482 62.300 0.012 0.000 0.908 227 V CB 2.208 34.035 31.823 0.007 0.000 1.001 227 V HN 0.710 nan 8.190 nan 0.000 0.431 228 T N 3.918 118.479 114.554 0.011 0.000 2.780 228 T HA 0.528 4.851 4.350 -0.045 0.000 0.294 228 T C -0.348 174.361 174.700 0.015 0.000 0.949 228 T CA -0.108 62.000 62.100 0.013 0.000 1.074 228 T CB 0.953 69.828 68.868 0.012 0.000 0.910 228 T HN 0.394 nan 8.240 nan 0.000 0.501 229 V N 7.180 127.108 119.914 0.023 0.000 2.588 229 V HA 0.446 4.539 4.120 -0.045 0.000 0.304 229 V C -2.161 173.970 176.094 0.061 0.000 1.042 229 V CA -2.142 60.180 62.300 0.035 0.000 0.877 229 V CB 2.019 33.868 31.823 0.043 0.000 0.996 229 V HN 0.700 nan 8.190 nan 0.000 0.425 230 P HA 0.382 nan 4.420 nan 0.000 0.274 230 P C -0.415 177.060 177.300 0.292 0.000 1.231 230 P CA 0.119 63.300 63.100 0.136 0.000 0.790 230 P CB 1.437 33.193 31.700 0.092 0.000 0.951 231 T N -1.907 112.805 114.554 0.263 0.000 2.626 231 T HA 0.354 4.677 4.350 -0.045 0.000 0.279 231 T C 1.326 176.055 174.700 0.048 0.000 0.983 231 T CA -0.798 61.393 62.100 0.151 0.000 1.059 231 T CB 0.197 69.066 68.868 0.002 0.000 1.396 231 T HN 0.112 nan 8.240 nan 0.000 0.519 232 L N 0.068 121.167 121.223 -0.208 0.000 2.201 232 L HA 0.118 4.431 4.340 -0.045 0.000 0.212 232 L C 2.070 178.921 176.870 -0.033 0.000 1.105 232 L CA 1.241 55.988 54.840 -0.156 0.000 0.775 232 L CB -0.389 41.538 42.059 -0.220 0.000 0.913 232 L HN 0.652 nan 8.230 nan 0.000 0.440 233 K N -0.548 119.836 120.400 -0.026 0.000 4.675 233 K HA 0.179 4.472 4.320 -0.045 0.000 0.244 233 K C 0.119 176.728 176.600 0.014 0.000 1.075 233 K CA -0.557 55.726 56.287 -0.006 0.000 1.964 233 K CB 0.242 32.729 32.500 -0.022 0.000 2.954 233 K HN 0.021 nan 8.250 nan 0.000 0.670 234 E N 1.299 121.503 120.200 0.006 0.000 2.318 234 E HA 0.263 4.586 4.350 -0.045 0.000 0.265 234 E C -0.804 175.809 176.600 0.022 0.000 1.069 234 E CA -0.580 55.829 56.400 0.014 0.000 0.893 234 E CB 1.343 31.046 29.700 0.005 0.000 1.076 234 E HN 0.071 nan 8.360 nan 0.000 0.414 235 S N 0.633 116.349 115.700 0.027 0.000 2.584 235 S HA 0.310 4.753 4.470 -0.045 0.000 0.270 235 S C 0.195 174.806 174.600 0.018 0.000 1.346 235 S CA -0.458 57.761 58.200 0.031 0.000 1.018 235 S CB 0.004 63.220 63.200 0.026 0.000 0.899 235 S HN 0.506 nan 8.310 nan 0.000 0.542 236 I N -1.066 119.516 120.570 0.019 0.000 2.802 236 I HA 0.612 4.755 4.170 -0.045 0.000 0.298 236 I C -1.250 174.873 176.117 0.009 0.000 1.176 236 I CA -1.143 60.162 61.300 0.009 0.000 1.025 236 I CB 1.044 39.044 38.000 -0.000 0.000 1.243 236 I HN 0.363 nan 8.210 nan 0.000 0.424 237 L N 4.904 126.130 121.223 0.004 0.000 2.313 237 L HA 0.601 4.914 4.340 -0.045 0.000 0.282 237 L C -0.801 176.070 176.870 0.002 0.000 1.092 237 L CA -0.080 54.763 54.840 0.005 0.000 0.831 237 L CB 0.838 42.899 42.059 0.003 0.000 1.159 237 L HN 0.758 nan 8.230 nan 0.000 0.442 238 L N 4.505 125.731 121.223 0.005 0.000 2.322 238 L HA 0.568 4.881 4.340 -0.045 0.000 0.281 238 L C -0.224 176.649 176.870 0.005 0.000 1.014 238 L CA 0.122 54.964 54.840 0.003 0.000 0.815 238 L CB 1.857 43.920 42.059 0.007 0.000 1.247 238 L HN 0.606 nan 8.230 nan 0.000 0.421 239 T N 4.575 119.131 114.554 0.004 0.000 2.728 239 T HA 0.436 4.759 4.350 -0.045 0.000 0.296 239 T C -0.285 174.419 174.700 0.007 0.000 0.940 239 T CA -0.279 61.824 62.100 0.006 0.000 1.013 239 T CB 0.804 69.674 68.868 0.004 0.000 0.912 239 T HN 0.386 nan 8.240 nan 0.000 0.484 240 V N 7.845 127.764 119.914 0.008 0.000 2.432 240 V HA 0.295 4.388 4.120 -0.045 0.000 0.275 240 V C -1.966 174.132 176.094 0.007 0.000 1.043 240 V CA -1.936 60.368 62.300 0.007 0.000 0.925 240 V CB 0.945 32.770 31.823 0.003 0.000 0.985 240 V HN 0.691 nan 8.190 nan 0.000 0.466 241 P HA 0.307 nan 4.420 nan 0.000 0.276 241 P C -2.683 174.619 177.300 0.003 0.000 1.244 241 P CA -1.872 61.232 63.100 0.006 0.000 0.801 241 P CB -0.022 31.683 31.700 0.007 0.000 1.006 242 P HA 0.057 nan 4.420 nan 0.000 0.271 242 P C 0.768 178.064 177.300 -0.007 0.000 1.218 242 P CA 0.702 63.802 63.100 0.001 0.000 0.780 242 P CB 0.164 31.865 31.700 0.002 0.000 0.901 243 G N 1.049 109.840 108.800 -0.015 0.000 2.143 243 G HA2 -0.232 3.701 3.960 -0.045 0.000 0.249 243 G HA3 -0.232 3.701 3.960 -0.045 0.000 0.249 243 G C 0.342 175.225 174.900 -0.029 0.000 0.981 243 G CA 0.046 45.130 45.100 -0.027 0.000 0.665 243 G HN 0.601 nan 8.290 nan 0.000 0.528 244 S N 0.825 116.512 115.700 -0.022 0.000 2.568 244 S HA 0.437 4.880 4.470 -0.045 0.000 0.282 244 S C 0.493 175.075 174.600 -0.029 0.000 1.338 244 S CA -0.007 58.182 58.200 -0.018 0.000 1.045 244 S CB 1.020 64.213 63.200 -0.013 0.000 0.873 244 S HN 0.460 nan 8.310 nan 0.000 0.516 245 Q N 0.754 120.542 119.800 -0.020 0.000 2.248 245 Q HA 0.557 4.870 4.340 -0.045 0.000 0.263 245 Q C -0.212 175.780 176.000 -0.014 0.000 1.007 245 Q CA -0.801 54.990 55.803 -0.020 0.000 0.877 245 Q CB 1.542 30.275 28.738 -0.008 0.000 1.315 245 Q HN 0.760 nan 8.270 nan 0.000 0.454 246 A N 0.096 122.909 122.820 -0.013 0.000 2.546 246 A HA 0.412 4.705 4.320 -0.045 0.000 0.243 246 A C 1.148 178.730 177.584 -0.003 0.000 1.063 246 A CA 1.042 53.073 52.037 -0.010 0.000 0.757 246 A CB -0.646 18.351 19.000 -0.005 0.000 0.991 246 A HN 1.023 nan 8.150 nan 0.000 0.503 247 G N 0.694 109.493 108.800 -0.002 0.000 2.179 247 G HA2 -0.238 3.695 3.960 -0.045 0.000 0.260 247 G HA3 -0.238 3.695 3.960 -0.045 0.000 0.260 247 G C 0.331 175.236 174.900 0.008 0.000 0.977 247 G CA 0.680 45.782 45.100 0.002 0.000 0.641 247 G HN 1.218 nan 8.290 nan 0.000 0.533 248 Q N 0.601 120.409 119.800 0.012 0.000 2.352 248 Q HA 0.579 4.892 4.340 -0.045 0.000 0.260 248 Q C 0.595 176.622 176.000 0.044 0.000 0.976 248 Q CA 0.043 55.859 55.803 0.023 0.000 0.881 248 Q CB 0.305 29.055 28.738 0.021 0.000 1.235 248 Q HN 0.479 nan 8.270 nan 0.000 0.419 249 R N 3.838 124.377 120.500 0.064 0.000 2.204 249 R HA 0.348 4.661 4.340 -0.045 0.000 0.341 249 R C -0.698 175.714 176.300 0.186 0.000 1.035 249 R CA -0.287 55.892 56.100 0.131 0.000 0.887 249 R CB 0.431 30.785 30.300 0.091 0.000 1.114 249 R HN 0.548 nan 8.270 nan 0.000 0.473 250 L N 3.600 124.921 121.223 0.164 0.000 2.265 250 L HA 0.407 4.720 4.340 -0.045 0.000 0.288 250 L C 0.604 177.535 176.870 0.101 0.000 1.058 250 L CA -0.499 54.408 54.840 0.112 0.000 0.809 250 L CB 0.983 43.078 42.059 0.059 0.000 1.179 250 L HN 0.397 nan 8.230 nan 0.000 0.429 251 R N 4.263 124.791 120.500 0.046 0.000 2.265 251 R HA 0.424 4.737 4.340 -0.045 0.000 0.314 251 R C -0.605 175.573 176.300 -0.204 0.000 1.053 251 R CA -0.361 55.617 56.100 -0.203 0.000 0.931 251 R CB 0.584 30.812 30.300 -0.120 0.000 1.024 251 R HN 0.621 nan 8.270 nan 0.000 0.457 252 I N 6.127 126.526 120.570 -0.286 0.000 2.479 252 I HA 0.096 4.239 4.170 -0.045 0.000 0.279 252 I C 0.336 176.324 176.117 -0.216 0.000 1.102 252 I CA -0.606 60.590 61.300 -0.174 0.000 1.196 252 I CB 0.687 38.622 38.000 -0.108 0.000 1.427 252 I HN 0.385 nan 8.210 nan 0.000 0.503 253 K N 4.417 124.703 120.400 -0.189 0.000 2.524 253 K HA 0.007 4.300 4.320 -0.045 0.000 0.279 253 K C 0.985 177.508 176.600 -0.129 0.000 0.993 253 K CA 1.339 57.527 56.287 -0.164 0.000 1.030 253 K CB 0.605 33.040 32.500 -0.109 0.000 0.891 253 K HN 0.808 nan 8.250 nan 0.000 0.488 254 G N 4.078 112.799 108.800 -0.132 0.000 2.176 254 G HA2 -0.215 3.718 3.960 -0.045 0.000 0.253 254 G HA3 -0.215 3.718 3.960 -0.045 0.000 0.253 254 G C 0.366 175.194 174.900 -0.120 0.000 0.979 254 G CA 0.362 45.388 45.100 -0.123 0.000 0.641 254 G HN 0.621 nan 8.290 nan 0.000 0.530 255 K N 1.098 121.423 120.400 -0.125 0.000 2.437 255 K HA 0.366 4.659 4.320 -0.045 0.000 0.205 255 K C 1.524 178.042 176.600 -0.137 0.000 1.026 255 K CA 0.505 56.721 56.287 -0.119 0.000 1.153 255 K CB 0.447 32.888 32.500 -0.098 0.000 0.863 255 K HN 0.482 nan 8.250 nan 0.000 0.502 256 G N 0.487 109.216 108.800 -0.118 0.000 2.666 256 G HA2 0.326 4.259 3.960 -0.045 0.000 0.207 256 G HA3 0.326 4.259 3.960 -0.045 0.000 0.207 256 G C -0.364 174.483 174.900 -0.088 0.000 1.481 256 G CA -0.714 44.335 45.100 -0.085 0.000 1.071 256 G HN 0.146 nan 8.290 nan 0.000 0.572 257 L N 0.213 121.423 121.223 -0.023 0.000 2.360 257 L HA 0.260 4.573 4.340 -0.045 0.000 0.276 257 L C 0.455 177.310 176.870 -0.026 0.000 1.121 257 L CA -0.340 54.493 54.840 -0.012 0.000 0.845 257 L CB 1.646 43.741 42.059 0.061 0.000 1.143 257 L HN 0.149 nan 8.230 nan 0.000 0.452 258 V N 4.710 124.593 119.914 -0.051 0.000 2.096 258 V HA 0.069 4.162 4.120 -0.045 0.000 0.259 258 V C 0.919 176.991 176.094 -0.036 0.000 1.420 258 V CA 0.058 62.317 62.300 -0.069 0.000 1.336 258 V CB 0.544 32.325 31.823 -0.071 0.000 1.394 258 V HN 0.919 nan 8.190 nan 0.000 0.494 263 T N 2.052 116.033 114.554 -0.954 0.000 2.864 263 T HA 0.633 4.956 4.350 -0.045 0.000 0.299 263 T C 0.627 174.971 174.700 -0.594 0.000 1.011 263 T CA -0.256 61.509 62.100 -0.558 0.000 0.975 263 T CB 1.155 69.834 68.868 -0.314 0.000 0.962 263 T HN 0.826 nan 8.240 nan 0.000 0.448 264 G N 2.197 110.859 108.800 -0.231 0.000 2.588 264 G HA2 0.532 4.465 3.960 -0.045 0.000 0.278 264 G HA3 0.532 4.465 3.960 -0.045 0.000 0.278 264 G C -0.785 174.085 174.900 -0.051 0.000 1.307 264 G CA -0.553 44.554 45.100 0.011 0.000 1.016 264 G HN 0.727 nan 8.290 nan 0.000 0.503 265 D N -1.448 118.941 120.400 -0.018 0.000 2.392 265 D HA 0.519 5.132 4.640 -0.045 0.000 0.246 265 D C -0.683 175.497 176.300 -0.200 0.000 1.013 265 D CA -0.398 53.491 54.000 -0.185 0.000 0.993 265 D CB 2.153 42.733 40.800 -0.367 0.000 1.219 265 D HN 0.214 nan 8.370 nan 0.000 0.538 266 L N 0.616 121.648 121.223 -0.318 0.000 2.341 266 L HA 0.545 4.858 4.340 -0.045 0.000 0.278 266 L C -1.661 175.002 176.870 -0.344 0.000 1.005 266 L CA -0.426 54.313 54.840 -0.169 0.000 0.818 266 L CB 0.860 42.877 42.059 -0.069 0.000 1.259 266 L HN 0.199 nan 8.230 nan 0.000 0.418 267 F N 3.996 123.988 119.950 0.070 0.000 2.482 267 F HA 0.741 5.239 4.527 -0.049 0.000 0.331 267 F C 0.354 176.193 175.800 0.065 0.000 1.115 267 F CA -0.630 57.404 58.000 0.057 0.000 0.955 267 F CB 1.978 41.007 39.000 0.047 0.000 1.136 267 F HN 0.610 nan 8.300 nan 0.000 0.452 268 A N 3.412 126.349 122.820 0.195 0.000 2.253 268 A HA 0.685 4.978 4.320 -0.045 0.000 0.316 268 A C -0.923 176.729 177.584 0.114 0.000 1.327 268 A CA -0.601 51.510 52.037 0.124 0.000 0.917 268 A CB 0.316 19.360 19.000 0.073 0.000 1.162 268 A HN 0.550 nan 8.150 nan 0.000 0.535 269 V N 5.198 125.166 119.914 0.090 0.000 2.364 269 V HA 0.194 4.287 4.120 -0.045 0.000 0.272 269 V C 0.363 176.474 176.094 0.029 0.000 1.036 269 V CA -0.234 62.102 62.300 0.060 0.000 0.880 269 V CB 0.784 32.635 31.823 0.047 0.000 0.991 269 V HN 0.757 nan 8.190 nan 0.000 0.460 270 I N 5.238 125.819 120.570 0.020 0.000 2.618 270 I HA 0.192 4.335 4.170 -0.045 0.000 0.284 270 I C 0.420 176.531 176.117 -0.011 0.000 1.146 270 I CA 0.396 61.696 61.300 -0.001 0.000 1.425 270 I CB 0.354 38.349 38.000 -0.007 0.000 1.383 270 I HN 0.597 nan 8.210 nan 0.000 0.562 271 K N 7.416 127.801 120.400 -0.024 0.000 2.471 271 K HA 0.433 4.727 4.320 -0.045 0.000 0.252 271 K C -1.178 175.393 176.600 -0.049 0.000 0.938 271 K CA -0.741 55.528 56.287 -0.029 0.000 0.796 271 K CB 1.384 33.869 32.500 -0.025 0.000 1.161 271 K HN 0.390 nan 8.250 nan 0.000 0.425 272 I N 5.660 126.198 120.570 -0.053 0.000 2.371 272 I HA 0.146 4.289 4.170 -0.045 0.000 0.290 272 I C 0.614 176.683 176.117 -0.080 0.000 1.028 272 I CA -0.430 60.822 61.300 -0.080 0.000 1.345 272 I CB 0.802 38.759 38.000 -0.072 0.000 1.407 272 I HN 0.495 nan 8.210 nan 0.000 0.501 276 T N -2.158 112.450 114.554 0.090 0.000 2.652 276 T HA 0.216 4.539 4.350 -0.045 0.000 0.319 276 T C 0.550 175.290 174.700 0.066 0.000 1.029 276 T CA -0.584 61.552 62.100 0.060 0.000 0.990 276 T CB 0.459 69.358 68.868 0.052 0.000 1.098 276 T HN 0.669 nan 8.240 nan 0.000 0.520 277 K N 2.388 122.812 120.400 0.040 0.000 2.473 277 K HA 0.026 4.319 4.320 -0.045 0.000 0.277 277 K C -1.824 174.819 176.600 0.072 0.000 1.052 277 K CA -1.077 55.231 56.287 0.034 0.000 1.114 277 K CB -0.128 32.385 32.500 0.022 0.000 0.869 277 K HN 0.490 nan 8.250 nan 0.000 0.481 278 P HA 0.017 nan 4.420 nan 0.000 0.274 278 P C -0.731 176.636 177.300 0.111 0.000 1.231 278 P CA -0.345 62.852 63.100 0.161 0.000 0.790 278 P CB 0.670 32.542 31.700 0.286 0.000 0.951 279 D N 0.710 121.169 120.400 0.098 0.000 2.433 279 D HA -0.039 4.574 4.640 -0.045 0.000 0.255 279 D C 1.119 177.461 176.300 0.071 0.000 1.226 279 D CA -0.390 53.650 54.000 0.065 0.000 1.015 279 D CB 0.745 41.572 40.800 0.045 0.000 1.091 279 D HN 0.581 nan 8.370 nan 0.000 0.527 280 E N 0.094 120.324 120.200 0.050 0.000 2.097 280 E HA -0.326 3.997 4.350 -0.045 0.000 0.196 280 E C 1.623 178.249 176.600 0.044 0.000 1.000 280 E CA 1.187 57.615 56.400 0.047 0.000 0.804 280 E CB -0.166 29.552 29.700 0.031 0.000 0.740 280 E HN 0.278 nan 8.360 nan 0.000 0.454 281 K N 1.488 121.903 120.400 0.025 0.000 2.057 281 K HA -0.074 4.219 4.320 -0.045 0.000 0.207 281 K C 2.065 178.664 176.600 -0.001 0.000 1.049 281 K CA 1.795 58.083 56.287 0.002 0.000 0.931 281 K CB -0.706 31.782 32.500 -0.020 0.000 0.714 281 K HN 0.252 nan 8.250 nan 0.000 0.440 282 A N 0.760 123.598 122.820 0.029 0.000 1.873 282 A HA -0.124 4.169 4.320 -0.045 0.000 0.215 282 A C 2.231 179.924 177.584 0.183 0.000 1.186 282 A CA 1.581 53.645 52.037 0.045 0.000 0.616 282 A CB -0.517 18.570 19.000 0.145 0.000 0.823 282 A HN 0.348 nan 8.150 nan 0.000 0.442 283 R N -0.368 120.271 120.500 0.231 0.000 2.096 283 R HA -0.196 4.117 4.340 -0.045 0.000 0.240 283 R C 2.177 178.586 176.300 0.183 0.000 1.139 283 R CA 1.935 58.188 56.100 0.254 0.000 0.952 283 R CB -0.373 30.015 30.300 0.146 0.000 0.854 283 R HN 0.711 nan 8.270 nan 0.000 0.436 284 E N 0.368 120.624 120.200 0.094 0.000 2.085 284 E HA -0.212 4.111 4.350 -0.045 0.000 0.194 284 E C 2.088 178.710 176.600 0.037 0.000 0.994 284 E CA 1.249 57.683 56.400 0.056 0.000 0.801 284 E CB -0.126 29.589 29.700 0.024 0.000 0.743 284 E HN 0.306 nan 8.360 nan 0.000 0.453 285 L N -0.735 120.478 121.223 -0.017 0.000 2.017 285 L HA -0.164 4.149 4.340 -0.045 0.000 0.208 285 L C 2.284 179.116 176.870 -0.064 0.000 1.073 285 L CA 1.198 55.976 54.840 -0.104 0.000 0.745 285 L CB -0.475 41.438 42.059 -0.243 0.000 0.894 285 L HN 0.287 nan 8.230 nan 0.000 0.432 286 W N 0.434 121.747 121.300 0.021 0.000 2.342 286 W HA -0.219 4.406 4.660 -0.058 0.000 0.297 286 W C 2.781 179.320 176.519 0.033 0.000 1.213 286 W CA 0.861 58.228 57.345 0.037 0.000 1.251 286 W CB -0.224 29.264 29.460 0.047 0.000 1.136 286 W HN 0.189 nan 8.180 nan 0.000 0.526 287 Q N -0.108 119.840 119.800 0.246 0.000 2.084 287 Q HA -0.244 4.069 4.340 -0.045 0.000 0.202 287 Q C 2.187 178.251 176.000 0.107 0.000 0.978 287 Q CA 1.452 57.346 55.803 0.151 0.000 0.844 287 Q CB -0.477 28.325 28.738 0.106 0.000 0.898 287 Q HN 0.463 nan 8.270 nan 0.000 0.426 288 Q N 0.060 119.904 119.800 0.074 0.000 2.124 288 Q HA -0.166 4.147 4.340 -0.045 0.000 0.202 288 Q C 2.072 178.104 176.000 0.053 0.000 0.977 288 Q CA 0.873 56.702 55.803 0.043 0.000 0.850 288 Q CB -0.069 28.674 28.738 0.007 0.000 0.901 288 Q HN 0.247 nan 8.270 nan 0.000 0.429 289 L N 0.476 121.741 121.223 0.070 0.000 2.109 289 L HA -0.058 4.255 4.340 -0.045 0.000 0.207 289 L C 2.155 179.102 176.870 0.129 0.000 1.086 289 L CA 1.719 56.609 54.840 0.084 0.000 0.760 289 L CB -0.747 41.361 42.059 0.081 0.000 0.910 289 L HN 0.098 nan 8.230 nan 0.000 0.437 290 A N -0.554 122.365 122.820 0.166 0.000 1.883 290 A HA -0.161 4.132 4.320 -0.045 0.000 0.217 290 A C 2.449 180.096 177.584 0.106 0.000 1.186 290 A CA 1.922 54.050 52.037 0.150 0.000 0.624 290 A CB -1.135 17.950 19.000 0.141 0.000 0.822 290 A HN 0.512 nan 8.150 nan 0.000 0.444 291 A N -0.239 122.632 122.820 0.084 0.000 1.902 291 A HA 0.171 4.465 4.320 -0.045 0.000 0.217 291 A C 2.517 180.135 177.584 0.056 0.000 1.181 291 A CA 2.103 54.177 52.037 0.062 0.000 0.623 291 A CB -1.045 17.984 19.000 0.048 0.000 0.818 291 A HN 1.091 nan 8.150 nan 0.000 0.443 292 A N -0.577 122.275 122.820 0.054 0.000 1.908 292 A HA -0.115 4.178 4.320 -0.045 0.000 0.218 292 A C 1.557 179.173 177.584 0.053 0.000 1.181 292 A CA 1.580 53.642 52.037 0.042 0.000 0.627 292 A CB -0.252 18.766 19.000 0.030 0.000 0.818 292 A HN 0.401 nan 8.150 nan 0.000 0.445 293 E N -0.283 119.962 120.200 0.075 0.000 2.411 293 E HA 0.381 4.704 4.350 -0.045 0.000 0.204 293 E C 1.388 178.069 176.600 0.135 0.000 1.059 293 E CA 0.478 56.936 56.400 0.096 0.000 1.112 293 E CB -0.078 29.679 29.700 0.094 0.000 1.168 293 E HN 0.540 nan 8.360 nan 0.000 0.445 294 A N 1.191 124.071 122.820 0.099 0.000 2.076 294 A HA -0.210 4.083 4.320 -0.045 0.000 0.220 294 A C 2.336 179.970 177.584 0.083 0.000 1.160 294 A CA 1.931 54.019 52.037 0.086 0.000 0.653 294 A CB -0.332 18.703 19.000 0.057 0.000 0.801 294 A HN 0.333 nan 8.150 nan 0.000 0.455 295 S N -1.353 114.404 115.700 0.095 0.000 2.453 295 S HA 0.024 4.467 4.470 -0.045 0.000 0.231 295 S C 0.595 175.268 174.600 0.122 0.000 1.005 295 S CA -0.006 58.245 58.200 0.085 0.000 0.949 295 S CB -0.564 62.683 63.200 0.079 0.000 0.774 295 S HN 0.432 nan 8.310 nan 0.000 0.510 296 F N 4.034 123.986 119.950 0.004 0.000 2.557 296 F HA 0.309 4.798 4.527 -0.063 0.000 0.384 296 F C -0.004 175.786 175.800 -0.017 0.000 1.057 296 F CA -1.134 56.864 58.000 -0.004 0.000 1.169 296 F CB 0.187 39.189 39.000 0.003 0.000 1.070 296 F HN 0.039 nan 8.300 nan 0.000 0.554 297 D N 9.278 129.303 120.400 -0.624 0.000 2.473 297 D HA 0.278 4.891 4.640 -0.045 0.000 0.226 297 D C -1.756 173.961 176.300 -0.972 0.000 1.089 297 D CA -2.232 51.387 54.000 -0.634 0.000 0.883 297 D CB 1.326 41.951 40.800 -0.292 0.000 1.029 297 D HN 0.303 nan 8.370 nan 0.000 0.517 298 P HA -0.018 nan 4.420 nan 0.000 0.226 298 P C 0.376 177.369 177.300 -0.512 0.000 1.153 298 P CA 0.352 62.968 63.100 -0.806 0.000 0.777 298 P CB 0.439 31.849 31.700 -0.483 0.000 0.794 299 R N -0.035 120.158 120.500 -0.511 0.000 2.935 299 R HA 0.219 4.532 4.340 -0.045 0.000 0.354 299 R C 1.667 177.756 176.300 -0.353 0.000 1.206 299 R CA -0.247 55.498 56.100 -0.593 0.000 1.082 299 R CB 0.067 29.927 30.300 -0.733 0.000 1.431 299 R HN 0.043 nan 8.270 nan 0.000 0.582 300 K N 0.238 120.476 120.400 -0.270 0.000 2.209 300 K HA -0.112 4.181 4.320 -0.045 0.000 0.204 300 K C 1.093 177.655 176.600 -0.063 0.000 1.048 300 K CA 1.442 57.646 56.287 -0.140 0.000 0.940 300 K CB 0.250 32.679 32.500 -0.118 0.000 0.729 300 K HN 0.095 nan 8.250 nan 0.000 0.451 301 T N 0.903 115.405 114.554 -0.087 0.000 2.614 301 T HA -0.154 4.169 4.350 -0.045 0.000 0.263 301 T C 0.536 175.351 174.700 0.191 0.000 1.055 301 T CA 1.128 63.250 62.100 0.037 0.000 1.162 301 T CB -0.211 68.682 68.868 0.043 0.000 0.863 301 T HN 0.232 nan 8.240 nan 0.000 0.414 302 W N 0.000 121.282 121.300 -0.031 0.000 2.388 302 W HA 0.000 4.642 4.660 -0.030 0.000 0.303 302 W CA 0.000 57.328 57.345 -0.028 0.000 1.226 302 W CB 0.000 29.441 29.460 -0.032 0.000 1.126 302 W HN 0.000 nan 8.180 nan 0.000 0.535