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 3cc0_1_A DATA FIRST_RESID 262 DATA SEQUENCE HMNIITVTLN MEKYNFLGIS IVGQSNERGD GGIYIGSIMK GGAVAADGRI DATA SEQUENCE EPGDMLLQVN DMNFENMSND DAVRVLRDIV HKPGPIVLTV AKSGGGGEIV DATA SEQUENCE LWSDIP 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 262 H HA 0.000 nan 4.556 nan 0.000 0.296 262 H C 0.000 175.333 175.328 0.008 0.000 0.993 262 H CA 0.000 56.053 56.048 0.009 0.000 1.023 262 H CB 0.000 29.766 29.762 0.006 0.000 1.292 263 M N 0.399 120.049 119.600 0.084 0.000 2.374 263 M HA 0.062 4.544 4.480 0.004 0.000 0.264 263 M C 0.311 176.628 176.300 0.029 0.000 1.067 263 M CA 1.123 56.453 55.300 0.050 0.000 1.103 263 M CB -0.309 32.311 32.600 0.034 0.000 1.402 263 M HN 0.167 nan 8.290 nan 0.000 0.444 264 N N 0.739 119.445 118.700 0.010 0.000 2.648 264 N HA 0.383 5.126 4.740 0.004 0.000 0.261 264 N C -1.675 173.827 175.510 -0.013 0.000 1.138 264 N CA -0.057 52.993 53.050 -0.001 0.000 0.804 264 N CB 0.747 39.229 38.487 -0.008 0.000 1.237 264 N HN 0.043 nan 8.380 nan 0.000 0.532 265 I N 3.507 124.079 120.570 0.004 0.000 2.412 265 I HA 0.496 4.668 4.170 0.004 0.000 0.296 265 I C 0.307 176.426 176.117 0.002 0.000 0.987 265 I CA -1.072 60.230 61.300 0.002 0.000 1.180 265 I CB 1.486 39.506 38.000 0.034 0.000 1.340 265 I HN 0.372 nan 8.210 nan 0.000 0.455 266 I N 1.577 122.144 120.570 -0.005 0.000 2.646 266 I HA 0.641 4.813 4.170 0.004 0.000 0.299 266 I C -0.819 175.296 176.117 -0.003 0.000 1.036 266 I CA -0.308 60.990 61.300 -0.003 0.000 1.074 266 I CB 2.351 40.347 38.000 -0.007 0.000 1.258 266 I HN 0.323 nan 8.210 nan 0.000 0.430 267 T N 5.257 119.812 114.554 0.001 0.000 2.812 267 T HA 0.602 4.954 4.350 0.004 0.000 0.282 267 T C -0.447 174.252 174.700 -0.001 0.000 0.990 267 T CA -0.569 61.532 62.100 0.001 0.000 0.960 267 T CB 1.669 70.542 68.868 0.007 0.000 0.948 267 T HN 0.688 nan 8.240 nan 0.000 0.438 268 V N 0.977 120.888 119.914 -0.005 0.000 2.656 268 V HA 0.817 4.939 4.120 0.004 0.000 0.307 268 V C -0.352 175.741 176.094 -0.001 0.000 1.051 268 V CA -0.676 61.622 62.300 -0.004 0.000 0.893 268 V CB 1.984 33.800 31.823 -0.012 0.000 0.999 268 V HN 0.761 nan 8.190 nan 0.000 0.426 269 T N 6.593 121.150 114.554 0.005 0.000 2.749 269 T HA 0.622 4.974 4.350 0.004 0.000 0.287 269 T C -0.137 174.572 174.700 0.014 0.000 0.970 269 T CA -0.204 61.901 62.100 0.010 0.000 0.980 269 T CB 0.739 69.615 68.868 0.013 0.000 0.924 269 T HN 0.649 nan 8.240 nan 0.000 0.456 270 L N 3.611 124.843 121.223 0.016 0.000 2.334 270 L HA 0.441 4.784 4.340 0.004 0.000 0.277 270 L C 0.985 177.890 176.870 0.057 0.000 1.075 270 L CA -0.867 53.989 54.840 0.027 0.000 0.804 270 L CB 0.641 42.709 42.059 0.015 0.000 1.174 270 L HN 0.550 nan 8.230 nan 0.000 0.438 271 N N 3.626 122.387 118.700 0.102 0.000 2.521 271 N HA 0.109 4.852 4.740 0.004 0.000 0.236 271 N C 0.146 175.753 175.510 0.163 0.000 1.067 271 N CA -0.434 52.689 53.050 0.121 0.000 0.939 271 N CB 1.002 39.568 38.487 0.132 0.000 1.201 271 N HN 0.592 nan 8.380 nan 0.000 0.511 272 M N 1.863 121.518 119.600 0.092 0.000 2.495 272 M HA 0.026 4.509 4.480 0.004 0.000 0.237 272 M C 1.582 177.897 176.300 0.025 0.000 1.131 272 M CA 0.216 55.563 55.300 0.077 0.000 1.032 272 M CB -0.742 31.888 32.600 0.050 0.000 1.513 272 M HN 0.636 nan 8.290 nan 0.000 0.488 273 E N 1.249 121.455 120.200 0.009 0.000 2.016 273 E HA -0.211 4.142 4.350 0.004 0.000 0.190 273 E C 1.981 178.523 176.600 -0.096 0.000 0.985 273 E CA 1.280 57.659 56.400 -0.036 0.000 0.802 273 E CB 0.149 29.830 29.700 -0.031 0.000 0.762 273 E HN 0.405 nan 8.360 nan 0.000 0.448 274 K N -1.038 119.277 120.400 -0.143 0.000 2.148 274 K HA -0.069 4.254 4.320 0.004 0.000 0.204 274 K C -0.270 175.957 176.600 -0.622 0.000 1.050 274 K CA 0.781 56.821 56.287 -0.413 0.000 0.942 274 K CB 0.095 32.257 32.500 -0.563 0.000 0.724 274 K HN 0.102 nan 8.250 nan 0.000 0.446 275 Y N 0.040 120.319 120.300 -0.034 0.000 2.429 275 Y HA 0.231 4.782 4.550 0.001 0.000 0.342 275 Y C 0.542 176.378 175.900 -0.106 0.000 1.004 275 Y CA -1.205 56.870 58.100 -0.042 0.000 1.075 275 Y CB 1.676 40.134 38.460 -0.003 0.000 1.214 275 Y HN -0.081 nan 8.280 nan 0.000 0.455 276 N N 1.338 119.995 118.700 -0.072 0.000 2.416 276 N HA 0.046 4.789 4.740 0.004 0.000 0.177 276 N C -0.956 174.219 175.510 -0.558 0.000 1.036 276 N CA 0.815 53.618 53.050 -0.411 0.000 0.901 276 N CB 0.203 38.257 38.487 -0.721 0.000 0.976 276 N HN 0.352 nan 8.380 nan 0.000 0.444 277 F N -1.329 118.683 119.950 0.103 0.000 2.626 277 F HA 0.308 4.839 4.527 0.007 0.000 0.311 277 F C 0.809 176.632 175.800 0.038 0.000 1.088 277 F CA -0.981 57.054 58.000 0.059 0.000 0.949 277 F CB 0.929 39.951 39.000 0.037 0.000 1.322 277 F HN -0.356 nan 8.300 nan 0.000 0.461 278 L N 1.881 123.243 121.223 0.232 0.000 2.083 278 L HA 0.124 4.467 4.340 0.004 0.000 0.209 278 L C 1.738 178.638 176.870 0.050 0.000 1.083 278 L CA 1.720 56.614 54.840 0.089 0.000 0.752 278 L CB -1.101 40.987 42.059 0.049 0.000 0.899 278 L HN 0.988 nan 8.230 nan 0.000 0.433 279 G N 0.207 109.051 108.800 0.074 0.000 2.256 279 G HA2 -0.244 3.719 3.960 0.004 0.000 0.272 279 G HA3 -0.244 3.719 3.960 0.004 0.000 0.272 279 G C 0.150 175.034 174.900 -0.028 0.000 1.076 279 G CA 0.503 45.610 45.100 0.011 0.000 0.882 279 G HN 0.499 nan 8.290 nan 0.000 0.497 280 I N -2.842 117.708 120.570 -0.034 0.000 2.969 280 I HA 0.904 5.077 4.170 0.004 0.000 0.307 280 I C 0.116 176.205 176.117 -0.047 0.000 1.149 280 I CA -0.835 60.441 61.300 -0.040 0.000 1.008 280 I CB 2.283 40.261 38.000 -0.038 0.000 1.232 280 I HN 0.365 nan 8.210 nan 0.000 0.435 281 S N 3.855 119.530 115.700 -0.041 0.000 2.608 281 S HA 0.795 5.268 4.470 0.004 0.000 0.291 281 S C -0.645 173.940 174.600 -0.025 0.000 1.146 281 S CA -0.664 57.514 58.200 -0.035 0.000 1.043 281 S CB 1.611 64.791 63.200 -0.033 0.000 1.037 281 S HN 0.605 nan 8.310 nan 0.000 0.520 282 I N 1.942 122.500 120.570 -0.020 0.000 2.498 282 I HA 0.520 4.692 4.170 0.004 0.000 0.290 282 I C -0.631 175.496 176.117 0.017 0.000 1.032 282 I CA -1.079 60.213 61.300 -0.013 0.000 1.073 282 I CB 2.165 40.135 38.000 -0.051 0.000 1.251 282 I HN 0.734 nan 8.210 nan 0.000 0.426 283 V N 2.007 121.953 119.914 0.053 0.000 2.864 283 V HA 0.979 5.101 4.120 0.004 0.000 0.314 283 V C -0.100 176.067 176.094 0.121 0.000 1.073 283 V CA -0.542 61.802 62.300 0.073 0.000 0.956 283 V CB 1.690 33.550 31.823 0.062 0.000 1.023 283 V HN 0.785 nan 8.190 nan 0.000 0.435 284 G N 1.814 110.677 108.800 0.106 0.000 2.461 284 G HA2 0.642 4.605 3.960 0.004 0.000 0.323 284 G HA3 0.642 4.605 3.960 0.004 0.000 0.323 284 G C -1.074 173.903 174.900 0.129 0.000 1.229 284 G CA -0.676 44.501 45.100 0.127 0.000 0.941 284 G HN 0.786 nan 8.290 nan 0.000 0.477 285 Q N 1.109 121.017 119.800 0.181 0.000 2.341 285 Q HA 0.429 4.772 4.340 0.004 0.000 0.268 285 Q C -0.051 176.017 176.000 0.113 0.000 1.013 285 Q CA -0.614 55.267 55.803 0.130 0.000 0.798 285 Q CB 1.837 30.655 28.738 0.134 0.000 1.253 285 Q HN 0.656 nan 8.270 nan 0.000 0.457 286 S N 2.023 117.764 115.700 0.068 0.000 3.614 286 S HA -0.190 4.283 4.470 0.004 0.000 0.360 286 S C 0.311 174.946 174.600 0.057 0.000 1.023 286 S CA 1.202 59.435 58.200 0.055 0.000 1.114 286 S CB -0.962 62.270 63.200 0.053 0.000 0.907 286 S HN 0.810 nan 8.310 nan 0.000 0.470 287 N N -0.008 118.727 118.700 0.058 0.000 2.241 287 N HA 0.191 4.934 4.740 0.004 0.000 0.238 287 N C 1.080 176.615 175.510 0.041 0.000 1.244 287 N CA -0.302 52.781 53.050 0.054 0.000 0.880 287 N CB 0.383 38.913 38.487 0.071 0.000 1.179 287 N HN 0.169 nan 8.380 nan 0.000 0.513 288 E N 0.364 120.584 120.200 0.033 0.000 2.209 288 E HA -0.068 4.284 4.350 0.004 0.000 0.196 288 E C 0.614 177.226 176.600 0.019 0.000 0.993 288 E CA 0.974 57.389 56.400 0.025 0.000 0.819 288 E CB 0.131 29.844 29.700 0.021 0.000 0.745 288 E HN 0.446 nan 8.360 nan 0.000 0.477 289 R N -1.123 119.388 120.500 0.018 0.000 2.577 289 R HA 0.212 4.554 4.340 0.004 0.000 0.344 289 R C 0.864 177.170 176.300 0.010 0.000 1.037 289 R CA 0.432 56.539 56.100 0.011 0.000 1.102 289 R CB 0.902 31.209 30.300 0.010 0.000 1.313 289 R HN 0.146 nan 8.270 nan 0.000 0.561 290 G N 1.288 110.097 108.800 0.015 0.000 2.148 290 G HA2 -0.250 3.713 3.960 0.004 0.000 0.254 290 G HA3 -0.250 3.713 3.960 0.004 0.000 0.254 290 G C 0.266 175.176 174.900 0.016 0.000 0.981 290 G CA 0.448 45.556 45.100 0.012 0.000 0.670 290 G HN 0.318 nan 8.290 nan 0.000 0.528 291 D N 0.194 120.607 120.400 0.022 0.000 2.349 291 D HA 0.302 4.945 4.640 0.004 0.000 0.214 291 D C 1.654 177.977 176.300 0.039 0.000 1.063 291 D CA 0.983 54.998 54.000 0.025 0.000 0.847 291 D CB 0.351 41.164 40.800 0.021 0.000 0.933 291 D HN 0.570 nan 8.370 nan 0.000 0.513 292 G N -0.569 108.260 108.800 0.049 0.000 3.019 292 G HA2 0.579 4.542 3.960 0.004 0.000 0.152 292 G HA3 0.579 4.542 3.960 0.004 0.000 0.152 292 G C 0.007 174.950 174.900 0.072 0.000 1.320 292 G CA -0.253 44.893 45.100 0.076 0.000 1.013 292 G HN 0.154 nan 8.290 nan 0.000 0.593 293 G N -1.192 107.674 108.800 0.109 0.000 2.563 293 G HA2 0.577 4.539 3.960 0.004 0.000 0.302 293 G HA3 0.577 4.539 3.960 0.004 0.000 0.302 293 G C -1.422 173.424 174.900 -0.091 0.000 1.301 293 G CA -0.623 44.446 45.100 -0.052 0.000 0.965 293 G HN 0.499 nan 8.290 nan 0.000 0.480 294 I N 0.718 121.112 120.570 -0.294 0.000 2.433 294 I HA 0.456 4.628 4.170 0.004 0.000 0.292 294 I C -1.100 174.803 176.117 -0.356 0.000 1.001 294 I CA -0.710 60.506 61.300 -0.139 0.000 1.119 294 I CB 1.816 39.808 38.000 -0.013 0.000 1.289 294 I HN 0.393 nan 8.210 nan 0.000 0.438 295 Y N 5.076 125.367 120.300 -0.016 0.000 2.576 295 Y HA 0.460 5.012 4.550 0.003 0.000 0.346 295 Y C 0.010 175.881 175.900 -0.047 0.000 1.018 295 Y CA -1.148 56.933 58.100 -0.031 0.000 1.050 295 Y CB 1.603 40.050 38.460 -0.022 0.000 1.280 295 Y HN 0.209 nan 8.280 nan 0.000 0.474 296 I N 2.215 122.851 120.570 0.109 0.000 2.598 296 I HA 0.024 4.196 4.170 0.004 0.000 0.284 296 I C 1.066 177.213 176.117 0.051 0.000 1.140 296 I CA 0.654 61.979 61.300 0.041 0.000 1.420 296 I CB 0.194 38.201 38.000 0.011 0.000 1.387 296 I HN 0.989 nan 8.210 nan 0.000 0.553 297 G N 5.457 114.270 108.800 0.021 0.000 2.610 297 G HA2 0.064 4.026 3.960 0.004 0.000 0.215 297 G HA3 0.064 4.026 3.960 0.004 0.000 0.215 297 G C 0.366 175.261 174.900 -0.009 0.000 1.243 297 G CA 0.178 45.283 45.100 0.007 0.000 0.847 297 G HN 0.549 nan 8.290 nan 0.000 0.560 298 S N -0.924 114.766 115.700 -0.017 0.000 2.599 298 S HA 0.708 5.180 4.470 0.004 0.000 0.287 298 S C -1.170 173.415 174.600 -0.025 0.000 1.105 298 S CA -0.395 57.792 58.200 -0.022 0.000 0.899 298 S CB 1.984 65.167 63.200 -0.027 0.000 1.100 298 S HN 0.230 nan 8.310 nan 0.000 0.482 299 I N 2.285 122.841 120.570 -0.023 0.000 2.499 299 I HA 0.415 4.587 4.170 0.004 0.000 0.288 299 I C -0.960 175.143 176.117 -0.022 0.000 1.048 299 I CA -0.539 60.745 61.300 -0.027 0.000 1.062 299 I CB 1.873 39.858 38.000 -0.026 0.000 1.238 299 I HN 0.484 nan 8.210 nan 0.000 0.426 300 M N 7.053 126.638 119.600 -0.025 0.000 2.268 300 M HA 0.424 4.907 4.480 0.004 0.000 0.344 300 M C -0.604 175.694 176.300 -0.004 0.000 1.106 300 M CA -0.263 55.028 55.300 -0.015 0.000 1.010 300 M CB 0.904 33.487 32.600 -0.030 0.000 1.649 300 M HN 0.224 nan 8.290 nan 0.000 0.443 301 K N 3.350 123.760 120.400 0.016 0.000 2.489 301 K HA 0.341 4.664 4.320 0.004 0.000 0.278 301 K C 0.900 177.531 176.600 0.052 0.000 1.000 301 K CA 1.253 57.558 56.287 0.029 0.000 1.012 301 K CB -0.000 32.534 32.500 0.056 0.000 0.903 301 K HN 1.045 nan 8.250 nan 0.000 0.485 302 G N 1.497 110.331 108.800 0.057 0.000 2.231 302 G HA2 -0.184 3.778 3.960 0.004 0.000 0.206 302 G HA3 -0.184 3.778 3.960 0.004 0.000 0.206 302 G C 0.477 175.465 174.900 0.146 0.000 0.996 302 G CA -0.146 45.034 45.100 0.133 0.000 0.645 302 G HN 0.860 nan 8.290 nan 0.000 0.498 303 G N -0.661 108.141 108.800 0.004 0.000 2.488 303 G HA2 0.717 4.679 3.960 0.004 0.000 0.318 303 G HA3 0.717 4.679 3.960 0.004 0.000 0.318 303 G C 1.155 175.803 174.900 -0.420 0.000 1.188 303 G CA 0.650 45.724 45.100 -0.043 0.000 0.944 303 G HN 1.163 nan 8.290 nan 0.000 0.495 304 A N -0.440 122.160 122.820 -0.367 0.000 1.969 304 A HA 0.065 4.388 4.320 0.004 0.000 0.218 304 A C 2.410 179.796 177.584 -0.329 0.000 1.169 304 A CA 1.673 53.382 52.037 -0.546 0.000 0.635 304 A CB -0.424 18.502 19.000 -0.124 0.000 0.810 304 A HN 0.496 nan 8.150 nan 0.000 0.445 305 V N -0.199 119.606 119.914 -0.183 0.000 2.307 305 V HA -0.211 3.911 4.120 0.004 0.000 0.245 305 V C 3.050 179.069 176.094 -0.126 0.000 1.045 305 V CA 1.819 64.048 62.300 -0.119 0.000 1.024 305 V CB -1.162 30.617 31.823 -0.072 0.000 0.651 305 V HN 0.589 nan 8.190 nan 0.000 0.449 306 A N 0.036 122.774 122.820 -0.137 0.000 1.933 306 A HA -0.129 4.194 4.320 0.004 0.000 0.218 306 A C 2.404 179.910 177.584 -0.129 0.000 1.175 306 A CA 2.117 54.090 52.037 -0.107 0.000 0.628 306 A CB -0.726 18.228 19.000 -0.077 0.000 0.814 306 A HN 0.568 nan 8.150 nan 0.000 0.444 307 A N -0.075 122.597 122.820 -0.247 0.000 1.898 307 A HA -0.172 4.150 4.320 0.004 0.000 0.216 307 A C 1.810 179.331 177.584 -0.105 0.000 1.181 307 A CA 2.046 53.958 52.037 -0.210 0.000 0.620 307 A CB -0.731 17.980 19.000 -0.482 0.000 0.819 307 A HN 0.612 nan 8.150 nan 0.000 0.442 308 D N -1.817 118.512 120.400 -0.118 0.000 2.097 308 D HA 0.060 4.702 4.640 0.004 0.000 0.195 308 D C 1.482 177.760 176.300 -0.036 0.000 0.989 308 D CA 2.598 56.566 54.000 -0.053 0.000 0.827 308 D CB -0.197 40.572 40.800 -0.052 0.000 0.966 308 D HN 0.655 nan 8.370 nan 0.000 0.456 309 G N -0.409 108.364 108.800 -0.046 0.000 2.205 309 G HA2 -0.382 3.580 3.960 0.004 0.000 0.261 309 G HA3 -0.382 3.580 3.960 0.004 0.000 0.261 309 G C 1.308 176.195 174.900 -0.023 0.000 0.980 309 G CA 0.516 45.598 45.100 -0.030 0.000 0.632 309 G HN 0.396 nan 8.290 nan 0.000 0.533 310 R N -0.443 120.043 120.500 -0.023 0.000 2.210 310 R HA 0.360 4.702 4.340 0.004 0.000 0.203 310 R C 1.194 177.483 176.300 -0.019 0.000 1.010 310 R CA 0.336 56.426 56.100 -0.017 0.000 1.008 310 R CB 0.209 30.500 30.300 -0.014 0.000 0.923 310 R HN 0.475 nan 8.270 nan 0.000 0.469 311 I N 1.409 121.965 120.570 -0.024 0.000 2.472 311 I HA 0.085 4.257 4.170 0.004 0.000 0.290 311 I C -0.036 176.069 176.117 -0.020 0.000 1.016 311 I CA 0.022 61.307 61.300 -0.024 0.000 1.348 311 I CB 1.278 39.259 38.000 -0.032 0.000 1.417 311 I HN 0.012 nan 8.210 nan 0.000 0.521 312 E N 6.285 126.477 120.200 -0.013 0.000 2.312 312 E HA 0.401 4.753 4.350 0.004 0.000 0.267 312 E C -2.510 174.089 176.600 -0.001 0.000 0.894 312 E CA -2.102 54.293 56.400 -0.009 0.000 0.773 312 E CB 1.789 31.485 29.700 -0.006 0.000 1.241 312 E HN 0.262 nan 8.360 nan 0.000 0.432 313 P HA -0.007 nan 4.420 nan 0.000 0.266 313 P C 0.574 177.879 177.300 0.008 0.000 1.195 313 P CA 0.986 64.087 63.100 0.001 0.000 0.768 313 P CB 0.451 32.145 31.700 -0.011 0.000 0.838 314 G N 1.487 110.307 108.800 0.034 0.000 2.213 314 G HA2 -0.187 3.776 3.960 0.004 0.000 0.236 314 G HA3 -0.187 3.776 3.960 0.004 0.000 0.236 314 G C -0.035 174.964 174.900 0.165 0.000 0.991 314 G CA -0.311 44.812 45.100 0.038 0.000 0.629 314 G HN 0.501 nan 8.290 nan 0.000 0.517 315 D N 0.517 120.983 120.400 0.111 0.000 2.414 315 D HA 0.365 5.008 4.640 0.004 0.000 0.242 315 D C 0.808 177.171 176.300 0.104 0.000 1.129 315 D CA 0.192 54.243 54.000 0.085 0.000 0.885 315 D CB 0.764 41.573 40.800 0.015 0.000 1.198 315 D HN 0.377 nan 8.370 nan 0.000 0.437 316 M N 2.808 122.401 119.600 -0.011 0.000 2.108 316 M HA 0.163 4.645 4.480 0.004 0.000 0.354 316 M C -0.885 175.296 176.300 -0.198 0.000 1.229 316 M CA -0.898 54.246 55.300 -0.261 0.000 1.081 316 M CB 0.710 33.105 32.600 -0.341 0.000 1.606 316 M HN 0.181 nan 8.290 nan 0.000 0.467 317 L N 6.484 127.575 121.223 -0.220 0.000 2.369 317 L HA 0.162 4.504 4.340 0.004 0.000 0.279 317 L C -0.138 176.685 176.870 -0.078 0.000 1.108 317 L CA 0.634 55.376 54.840 -0.164 0.000 0.852 317 L CB 0.453 42.368 42.059 -0.240 0.000 1.169 317 L HN 0.909 nan 8.230 nan 0.000 0.452 318 L N 3.053 124.264 121.223 -0.019 0.000 2.388 318 L HA 0.316 4.658 4.340 0.004 0.000 0.209 318 L C 0.555 177.515 176.870 0.150 0.000 1.061 318 L CA 0.109 54.992 54.840 0.071 0.000 0.834 318 L CB 0.043 42.142 42.059 0.067 0.000 1.029 318 L HN 0.660 nan 8.230 nan 0.000 0.473 319 Q N 0.036 119.904 119.800 0.114 0.000 2.391 319 Q HA 0.479 4.822 4.340 0.004 0.000 0.279 319 Q C -1.903 174.158 176.000 0.102 0.000 1.028 319 Q CA -0.309 55.605 55.803 0.184 0.000 0.836 319 Q CB 3.402 32.203 28.738 0.106 0.000 1.414 319 Q HN -0.138 nan 8.270 nan 0.000 0.397 320 V N 4.769 124.806 119.914 0.204 0.000 2.419 320 V HA 0.353 4.476 4.120 0.004 0.000 0.287 320 V C 0.036 176.206 176.094 0.126 0.000 1.017 320 V CA -0.571 61.783 62.300 0.091 0.000 0.844 320 V CB 1.043 32.881 31.823 0.026 0.000 1.011 320 V HN 0.988 nan 8.190 nan 0.000 0.429 321 N N 4.076 122.815 118.700 0.065 0.000 1.347 321 N HA -0.274 4.469 4.740 0.004 0.000 0.141 321 N C 1.035 176.578 175.510 0.056 0.000 0.677 321 N CA 2.167 55.247 53.050 0.050 0.000 1.016 321 N CB -0.707 37.803 38.487 0.039 0.000 1.268 321 N HN 0.934 nan 8.380 nan 0.000 0.487 322 D N 0.601 121.029 120.400 0.048 0.000 2.349 322 D HA 0.039 4.681 4.640 0.004 0.000 0.215 322 D C 0.355 176.671 176.300 0.028 0.000 1.016 322 D CA 0.702 54.720 54.000 0.030 0.000 0.870 322 D CB -0.074 40.733 40.800 0.011 0.000 0.917 322 D HN 0.363 nan 8.370 nan 0.000 0.524 323 M N 1.079 120.719 119.600 0.066 0.000 2.149 323 M HA 0.234 4.717 4.480 0.004 0.000 0.342 323 M C -0.274 176.047 176.300 0.035 0.000 1.068 323 M CA -0.694 54.606 55.300 -0.001 0.000 0.991 323 M CB 1.423 34.004 32.600 -0.032 0.000 1.596 323 M HN -0.196 nan 8.290 nan 0.000 0.439 324 N N 2.198 120.858 118.700 -0.066 0.000 2.430 324 N HA 0.204 4.946 4.740 0.004 0.000 0.265 324 N C -0.501 174.922 175.510 -0.144 0.000 1.100 324 N CA 0.086 53.125 53.050 -0.019 0.000 0.961 324 N CB 0.449 38.914 38.487 -0.035 0.000 1.075 324 N HN 0.425 nan 8.380 nan 0.000 0.478 325 F N 1.180 121.120 119.950 -0.017 0.000 2.721 325 F HA 0.255 4.785 4.527 0.005 0.000 0.301 325 F C 1.744 177.525 175.800 -0.032 0.000 1.096 325 F CA -0.157 57.828 58.000 -0.025 0.000 1.308 325 F CB 0.368 39.349 39.000 -0.032 0.000 1.086 325 F HN 0.548 nan 8.300 nan 0.000 0.587 326 E N 0.372 120.636 120.200 0.107 0.000 2.160 326 E HA -0.194 4.158 4.350 0.004 0.000 0.195 326 E C 0.292 176.909 176.600 0.029 0.000 0.991 326 E CA 1.282 57.720 56.400 0.063 0.000 0.810 326 E CB -0.252 29.479 29.700 0.052 0.000 0.742 326 E HN 0.427 nan 8.360 nan 0.000 0.466 327 N N -0.358 118.345 118.700 0.005 0.000 2.517 327 N HA 0.178 4.920 4.740 0.004 0.000 0.285 327 N C -0.935 174.562 175.510 -0.022 0.000 1.528 327 N CA -0.096 52.951 53.050 -0.005 0.000 0.892 327 N CB 0.865 39.344 38.487 -0.013 0.000 1.356 327 N HN -0.017 nan 8.380 nan 0.000 0.495 328 M N 1.621 121.206 119.600 -0.025 0.000 2.264 328 M HA 0.376 4.859 4.480 0.004 0.000 0.352 328 M C 0.125 176.421 176.300 -0.007 0.000 1.173 328 M CA -0.568 54.698 55.300 -0.055 0.000 1.075 328 M CB 0.873 33.380 32.600 -0.155 0.000 1.621 328 M HN 0.238 nan 8.290 nan 0.000 0.457 329 S N 3.487 119.180 115.700 -0.012 0.000 2.579 329 S HA 0.113 4.585 4.470 0.004 0.000 0.275 329 S C 0.718 175.336 174.600 0.029 0.000 1.345 329 S CA -0.504 57.702 58.200 0.010 0.000 1.031 329 S CB 0.554 63.755 63.200 0.002 0.000 0.892 329 S HN 0.855 nan 8.310 nan 0.000 0.529 330 N N 2.106 120.831 118.700 0.042 0.000 2.060 330 N HA -0.153 4.589 4.740 0.004 0.000 0.195 330 N C 1.081 176.620 175.510 0.048 0.000 1.028 330 N CA 1.960 55.042 53.050 0.055 0.000 0.861 330 N CB -0.767 37.749 38.487 0.048 0.000 1.029 330 N HN 0.715 nan 8.380 nan 0.000 0.428 331 D N 0.610 121.028 120.400 0.030 0.000 2.117 331 D HA -0.096 4.546 4.640 0.004 0.000 0.197 331 D C 1.258 177.570 176.300 0.020 0.000 0.987 331 D CA 0.889 54.904 54.000 0.024 0.000 0.829 331 D CB -0.362 40.447 40.800 0.015 0.000 0.961 331 D HN 0.231 nan 8.370 nan 0.000 0.460 332 D N 0.233 120.636 120.400 0.005 0.000 2.144 332 D HA -0.048 4.594 4.640 0.004 0.000 0.200 332 D C 1.986 178.278 176.300 -0.012 0.000 0.978 332 D CA 1.071 55.060 54.000 -0.019 0.000 0.833 332 D CB -0.240 40.529 40.800 -0.053 0.000 0.961 332 D HN 0.125 nan 8.370 nan 0.000 0.470 333 A N 0.462 123.301 122.820 0.031 0.000 1.930 333 A HA -0.120 4.202 4.320 0.004 0.000 0.217 333 A C 2.486 180.180 177.584 0.183 0.000 1.175 333 A CA 1.037 53.165 52.037 0.151 0.000 0.627 333 A CB -0.678 18.485 19.000 0.271 0.000 0.815 333 A HN 0.137 nan 8.150 nan 0.000 0.443 334 V N 0.178 120.158 119.914 0.110 0.000 2.332 334 V HA -0.305 3.818 4.120 0.004 0.000 0.248 334 V C 2.667 178.810 176.094 0.083 0.000 1.055 334 V CA 2.361 64.713 62.300 0.088 0.000 1.038 334 V CB -0.844 31.013 31.823 0.056 0.000 0.651 334 V HN 0.554 nan 8.190 nan 0.000 0.450 335 R N -0.463 120.074 120.500 0.062 0.000 2.070 335 R HA -0.114 4.228 4.340 0.004 0.000 0.233 335 R C 2.256 178.596 176.300 0.067 0.000 1.137 335 R CA 1.511 57.642 56.100 0.051 0.000 0.945 335 R CB -0.728 29.588 30.300 0.026 0.000 0.845 335 R HN 0.391 nan 8.270 nan 0.000 0.430 336 V N 1.827 121.779 119.914 0.063 0.000 2.255 336 V HA -0.247 3.875 4.120 0.004 0.000 0.247 336 V C 2.390 178.577 176.094 0.155 0.000 1.051 336 V CA 1.786 64.130 62.300 0.075 0.000 1.018 336 V CB -0.517 31.299 31.823 -0.012 0.000 0.641 336 V HN 0.260 nan 8.190 nan 0.000 0.445 337 L N -0.521 120.835 121.223 0.220 0.000 2.042 337 L HA -0.217 4.126 4.340 0.004 0.000 0.210 337 L C 2.778 179.734 176.870 0.144 0.000 1.076 337 L CA 1.817 56.766 54.840 0.182 0.000 0.749 337 L CB -0.643 41.501 42.059 0.141 0.000 0.893 337 L HN 0.246 nan 8.230 nan 0.000 0.432 338 R N -0.297 120.282 120.500 0.133 0.000 2.120 338 R HA -0.147 4.195 4.340 0.004 0.000 0.234 338 R C 1.844 178.277 176.300 0.222 0.000 1.123 338 R CA 1.345 57.537 56.100 0.152 0.000 0.975 338 R CB -0.383 29.978 30.300 0.102 0.000 0.866 338 R HN 0.380 nan 8.270 nan 0.000 0.446 339 D N 0.627 121.117 120.400 0.150 0.000 2.097 339 D HA -0.109 4.533 4.640 0.004 0.000 0.197 339 D C 1.896 178.184 176.300 -0.020 0.000 0.984 339 D CA 1.320 55.392 54.000 0.121 0.000 0.826 339 D CB 0.031 40.866 40.800 0.057 0.000 0.973 339 D HN 0.375 nan 8.370 nan 0.000 0.460 340 I N -2.400 118.155 120.570 -0.024 0.000 3.526 340 I HA 0.040 4.213 4.170 0.004 0.000 0.294 340 I C 1.678 177.719 176.117 -0.126 0.000 1.229 340 I CA 0.142 61.380 61.300 -0.103 0.000 1.408 340 I CB 0.154 38.154 38.000 0.000 0.000 1.127 340 I HN -0.272 nan 8.210 nan 0.000 0.439 341 V N 3.337 123.244 119.914 -0.012 0.000 2.626 341 V HA -0.215 3.907 4.120 0.004 0.000 0.252 341 V C 2.490 178.605 176.094 0.034 0.000 1.067 341 V CA 2.228 64.548 62.300 0.035 0.000 1.081 341 V CB -1.430 30.448 31.823 0.092 0.000 0.686 341 V HN 0.692 nan 8.190 nan 0.000 0.468 342 H N -0.799 118.303 119.070 0.053 0.000 2.551 342 H HA 0.258 4.816 4.556 0.003 0.000 0.271 342 H C 0.704 176.051 175.328 0.031 0.000 0.984 342 H CA -0.357 55.719 56.048 0.046 0.000 1.164 342 H CB 0.013 29.806 29.762 0.052 0.000 1.437 342 H HN 0.345 nan 8.280 nan 0.000 0.550 343 K N 2.204 122.390 120.400 -0.357 0.000 2.276 343 K HA 0.191 4.513 4.320 0.004 0.000 0.259 343 K C -2.212 174.350 176.600 -0.063 0.000 1.001 343 K CA -1.503 54.659 56.287 -0.209 0.000 0.927 343 K CB 0.160 32.537 32.500 -0.204 0.000 0.969 343 K HN 0.157 nan 8.250 nan 0.000 0.490 344 P HA 0.062 nan 4.420 nan 0.000 0.266 344 P C 0.002 177.297 177.300 -0.009 0.000 1.195 344 P CA 0.349 63.445 63.100 -0.008 0.000 0.768 344 P CB 0.625 32.322 31.700 -0.004 0.000 0.838 345 G N 2.552 111.351 108.800 -0.001 0.000 2.526 345 G HA2 -0.047 3.916 3.960 0.004 0.000 0.250 345 G HA3 -0.047 3.916 3.960 0.004 0.000 0.250 345 G C -2.923 171.980 174.900 0.006 0.000 1.289 345 G CA -0.977 44.124 45.100 0.002 0.000 0.947 345 G HN 0.512 nan 8.290 nan 0.000 0.517 346 P HA 0.566 nan 4.420 nan 0.000 0.272 346 P C -0.151 177.157 177.300 0.013 0.000 1.223 346 P CA -0.271 62.837 63.100 0.014 0.000 0.784 346 P CB 0.524 32.232 31.700 0.013 0.000 0.923 347 I N 1.555 122.135 120.570 0.017 0.000 2.362 347 I HA 0.240 4.412 4.170 0.004 0.000 0.289 347 I C -0.540 175.582 176.117 0.009 0.000 0.994 347 I CA -0.919 60.389 61.300 0.013 0.000 1.158 347 I CB 1.588 39.598 38.000 0.016 0.000 1.315 347 I HN -0.046 nan 8.210 nan 0.000 0.451 348 V N 7.691 127.610 119.914 0.008 0.000 2.357 348 V HA 0.420 4.542 4.120 0.004 0.000 0.284 348 V C 0.014 176.107 176.094 -0.001 0.000 1.018 348 V CA -0.504 61.800 62.300 0.006 0.000 0.841 348 V CB 1.646 33.476 31.823 0.012 0.000 0.991 348 V HN 0.489 nan 8.190 nan 0.000 0.437 349 L N 4.318 125.533 121.223 -0.013 0.000 2.307 349 L HA 0.613 4.955 4.340 0.004 0.000 0.284 349 L C 0.042 176.899 176.870 -0.021 0.000 1.023 349 L CA -0.186 54.634 54.840 -0.032 0.000 0.810 349 L CB 2.083 44.112 42.059 -0.050 0.000 1.231 349 L HN 0.554 nan 8.230 nan 0.000 0.423 350 T N 2.958 117.501 114.554 -0.018 0.000 2.792 350 T HA 0.550 4.902 4.350 0.004 0.000 0.280 350 T C -0.323 174.363 174.700 -0.023 0.000 0.990 350 T CA -0.485 61.611 62.100 -0.007 0.000 0.960 350 T CB 1.816 70.695 68.868 0.018 0.000 0.939 350 T HN 0.417 nan 8.240 nan 0.000 0.439 351 V N 0.428 120.324 119.914 -0.029 0.000 2.876 351 V HA 1.007 5.129 4.120 0.004 0.000 0.312 351 V C -0.260 175.802 176.094 -0.053 0.000 1.085 351 V CA -1.502 60.769 62.300 -0.048 0.000 0.945 351 V CB 1.517 33.309 31.823 -0.051 0.000 1.017 351 V HN 0.988 nan 8.190 nan 0.000 0.428 352 A N 3.113 125.874 122.820 -0.099 0.000 2.331 352 A HA 0.639 4.962 4.320 0.004 0.000 0.283 352 A C 0.462 177.989 177.584 -0.094 0.000 1.142 352 A CA -0.671 51.276 52.037 -0.150 0.000 0.812 352 A CB 0.460 19.239 19.000 -0.369 0.000 1.074 352 A HN 0.781 nan 8.150 nan 0.000 0.497 353 K N 2.570 122.929 120.400 -0.068 0.000 2.715 353 K HA 0.058 4.381 4.320 0.004 0.000 0.248 353 K C 0.922 177.507 176.600 -0.025 0.000 1.276 353 K CA 0.511 56.778 56.287 -0.034 0.000 1.209 353 K CB -0.322 32.165 32.500 -0.023 0.000 1.509 353 K HN 0.764 nan 8.250 nan 0.000 0.261 354 S N -1.535 114.159 115.700 -0.010 0.000 2.593 354 S HA 0.057 4.529 4.470 0.004 0.000 0.217 354 S C 1.146 175.766 174.600 0.033 0.000 0.966 354 S CA -0.295 57.919 58.200 0.024 0.000 0.914 354 S CB 0.325 63.581 63.200 0.092 0.000 0.776 354 S HN 0.361 nan 8.310 nan 0.000 0.523 355 G N 0.197 109.013 108.800 0.027 0.000 2.510 355 G HA2 0.658 4.621 3.960 0.004 0.000 0.280 355 G HA3 0.658 4.621 3.960 0.004 0.000 0.280 355 G C 0.148 175.047 174.900 -0.003 0.000 1.386 355 G CA -0.313 44.797 45.100 0.015 0.000 1.047 355 G HN 1.029 nan 8.290 nan 0.000 0.527 356 G N -4.133 104.662 108.800 -0.008 0.000 2.359 356 G HA2 0.526 4.488 3.960 0.004 0.000 0.293 356 G HA3 0.526 4.488 3.960 0.004 0.000 0.293 356 G C 0.478 175.369 174.900 -0.015 0.000 1.300 356 G CA 0.734 45.828 45.100 -0.011 0.000 0.888 356 G HN 2.235 nan 8.290 nan 0.000 0.541 357 G N -1.584 107.208 108.800 -0.013 0.000 2.258 357 G HA2 0.348 4.310 3.960 0.004 0.000 0.233 357 G HA3 0.348 4.310 3.960 0.004 0.000 0.233 357 G C 2.172 177.067 174.900 -0.009 0.000 1.006 357 G CA 1.261 46.353 45.100 -0.013 0.000 0.620 357 G HN 2.915 nan 8.290 nan 0.000 0.511 358 G N 0.094 108.889 108.800 -0.008 0.000 2.155 358 G HA2 -0.258 3.704 3.960 0.004 0.000 0.257 358 G HA3 -0.258 3.704 3.960 0.004 0.000 0.257 358 G C 0.076 174.974 174.900 -0.004 0.000 0.983 358 G CA 1.594 46.691 45.100 -0.005 0.000 0.676 358 G HN 1.411 nan 8.290 nan 0.000 0.528 359 E N 0.229 120.426 120.200 -0.005 0.000 2.283 359 E HA 0.544 4.896 4.350 0.004 0.000 0.278 359 E C -0.077 176.521 176.600 -0.002 0.000 1.027 359 E CA -0.673 55.725 56.400 -0.002 0.000 0.843 359 E CB 0.371 30.068 29.700 -0.004 0.000 1.062 359 E HN 0.165 nan 8.360 nan 0.000 0.401 360 I N 4.336 124.908 120.570 0.004 0.000 2.569 360 I HA 0.169 4.342 4.170 0.004 0.000 0.290 360 I C -0.386 175.741 176.117 0.016 0.000 1.088 360 I CA -0.841 60.462 61.300 0.005 0.000 1.047 360 I CB 1.762 39.765 38.000 0.005 0.000 1.237 360 I HN 0.325 nan 8.210 nan 0.000 0.421 361 V N 6.454 126.376 119.914 0.014 0.000 2.508 361 V HA 0.157 4.280 4.120 0.004 0.000 0.281 361 V C 1.333 177.458 176.094 0.052 0.000 1.041 361 V CA -0.032 62.285 62.300 0.027 0.000 1.016 361 V CB 1.153 32.979 31.823 0.005 0.000 0.984 361 V HN 0.581 nan 8.190 nan 0.000 0.478 362 L N 3.431 124.711 121.223 0.095 0.000 2.298 362 L HA 0.310 4.653 4.340 0.004 0.000 0.209 362 L C 0.343 177.358 176.870 0.240 0.000 1.084 362 L CA 0.601 55.522 54.840 0.135 0.000 0.816 362 L CB 0.211 42.346 42.059 0.126 0.000 0.967 362 L HN 0.667 nan 8.230 nan 0.000 0.460 363 W N -1.008 120.293 121.300 0.002 0.000 3.499 363 W HA 0.468 5.128 4.660 0.001 0.000 0.288 363 W C -1.354 175.165 176.519 -0.001 0.000 1.258 363 W CA -0.599 56.748 57.345 0.004 0.000 1.203 363 W CB 1.299 30.762 29.460 0.006 0.000 1.325 363 W HN -0.308 nan 8.180 nan 0.000 0.564 364 S N 2.637 117.844 115.700 -0.822 0.000 2.548 364 S HA 0.267 4.739 4.470 0.004 0.000 0.278 364 S C -0.903 172.977 174.600 -1.200 0.000 1.150 364 S CA -0.110 57.635 58.200 -0.760 0.000 0.907 364 S CB 0.997 64.004 63.200 -0.322 0.000 1.108 364 S HN 0.568 nan 8.310 nan 0.000 0.459 365 D N 3.489 123.300 120.400 -0.983 0.000 2.501 365 D HA 0.208 4.851 4.640 0.004 0.000 0.226 365 D C 0.210 176.370 176.300 -0.233 0.000 1.198 365 D CA -0.256 53.422 54.000 -0.536 0.000 0.830 365 D CB -0.293 40.313 40.800 -0.324 0.000 1.014 365 D HN 0.540 nan 8.370 nan 0.000 0.496 366 I N 2.545 122.994 120.570 -0.202 0.000 2.533 366 I HA 0.117 4.289 4.170 0.004 0.000 0.284 366 I C -1.116 174.934 176.117 -0.112 0.000 1.109 366 I CA -1.235 59.999 61.300 -0.111 0.000 1.412 366 I CB 0.299 38.249 38.000 -0.082 0.000 1.396 366 I HN -0.001 nan 8.210 nan 0.000 0.543 367 P HA 0.000 nan 4.420 nan 0.000 0.216 367 P CA 0.000 63.057 63.100 -0.072 0.000 0.800 367 P CB 0.000 31.670 31.700 -0.051 0.000 0.726