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 2yv4_1_A DATA FIRST_RESID 236 DATA SEQUENCE APNAEVIVVE GPREKVKGKI TELVKELKER GKKVGVIGSE SYNADEFFFL DATA SEQUENCE GSSVEEVAKN LFKALRYXDK AGVDVVIAEG VEERGLGLAV XNRLXXXSGY DATA SEQUENCE KIVKA 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 236 A HA 0.000 nan 4.320 nan 0.000 0.244 236 A C 0.000 177.500 177.584 -0.140 0.000 1.274 236 A CA 0.000 51.959 52.037 -0.129 0.000 0.836 236 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 237 P HA 0.266 nan 4.420 nan 0.000 0.271 237 P C 0.148 177.395 177.300 -0.088 0.000 1.218 237 P CA -0.288 62.725 63.100 -0.145 0.000 0.780 237 P CB 0.798 32.397 31.700 -0.169 0.000 0.901 238 N N 0.171 118.826 118.700 -0.075 0.000 2.300 238 N HA -0.016 4.724 4.740 -0.000 0.000 0.179 238 N C 0.906 176.391 175.510 -0.041 0.000 1.016 238 N CA 0.476 53.495 53.050 -0.052 0.000 0.876 238 N CB -0.304 38.155 38.487 -0.048 0.000 0.979 238 N HN 0.571 nan 8.380 nan 0.000 0.432 239 A N 1.097 123.890 122.820 -0.045 0.000 2.332 239 A HA 0.120 4.440 4.320 -0.000 0.000 0.258 239 A C 0.456 178.028 177.584 -0.020 0.000 1.087 239 A CA -0.415 51.604 52.037 -0.029 0.000 0.802 239 A CB 0.548 19.531 19.000 -0.028 0.000 1.042 239 A HN 0.212 nan 8.150 nan 0.000 0.489 240 E N 0.698 120.895 120.200 -0.006 0.000 2.360 240 E HA 0.370 4.720 4.350 -0.000 0.000 0.269 240 E C -1.138 175.471 176.600 0.014 0.000 1.022 240 E CA -0.182 56.223 56.400 0.008 0.000 0.887 240 E CB 0.606 30.313 29.700 0.012 0.000 0.990 240 E HN 0.341 nan 8.360 nan 0.000 0.426 241 V N 6.467 126.401 119.914 0.035 0.000 2.459 241 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 241 V C 0.010 176.151 176.094 0.077 0.000 1.029 241 V CA -0.556 61.766 62.300 0.037 0.000 0.874 241 V CB 1.328 33.165 31.823 0.024 0.000 0.985 241 V HN 0.571 nan 8.190 nan 0.000 0.438 242 I N 4.995 125.594 120.570 0.048 0.000 2.447 242 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 242 I C -0.691 175.446 176.117 0.034 0.000 1.023 242 I CA -0.785 60.552 61.300 0.062 0.000 1.083 242 I CB 2.149 40.174 38.000 0.041 0.000 1.245 242 I HN 0.257 nan 8.210 nan 0.000 0.434 243 V N 7.188 127.134 119.914 0.053 0.000 2.370 243 V HA 0.300 4.419 4.120 -0.000 0.000 0.279 243 V C 0.089 176.198 176.094 0.026 0.000 1.029 243 V CA -0.633 61.669 62.300 0.005 0.000 0.870 243 V CB 1.752 33.551 31.823 -0.040 0.000 0.984 243 V HN 0.389 nan 8.190 nan 0.000 0.451 244 V N 6.224 126.140 119.914 0.004 0.000 2.350 244 V HA 0.405 4.525 4.120 -0.000 0.000 0.276 244 V C 0.149 176.242 176.094 -0.001 0.000 1.028 244 V CA -0.492 61.806 62.300 -0.004 0.000 0.860 244 V CB 1.195 32.998 31.823 -0.034 0.000 0.990 244 V HN 1.068 nan 8.190 nan 0.000 0.453 245 E N 3.933 124.138 120.200 0.009 0.000 2.281 245 E HA 0.944 5.294 4.350 -0.000 0.000 0.262 245 E C 0.099 176.705 176.600 0.009 0.000 0.933 245 E CA -0.673 55.734 56.400 0.012 0.000 0.809 245 E CB 2.509 32.222 29.700 0.023 0.000 1.242 245 E HN 0.875 nan 8.360 nan 0.000 0.418 246 G N 0.498 109.306 108.800 0.012 0.000 2.346 246 G HA2 0.067 4.026 3.960 -0.000 0.000 0.294 246 G HA3 0.067 4.026 3.960 -0.000 0.000 0.294 246 G C -3.034 171.874 174.900 0.014 0.000 1.294 246 G CA -0.746 44.361 45.100 0.011 0.000 0.962 246 G HN 0.518 nan 8.290 nan 0.000 0.508 247 P HA 0.134 nan 4.420 nan 0.000 0.269 247 P C 0.916 178.230 177.300 0.024 0.000 1.209 247 P CA -0.143 62.969 63.100 0.019 0.000 0.776 247 P CB 1.234 32.944 31.700 0.017 0.000 0.876 248 R N 2.396 122.916 120.500 0.033 0.000 2.113 248 R HA -0.250 4.090 4.340 -0.000 0.000 0.244 248 R C 2.091 178.419 176.300 0.047 0.000 1.142 248 R CA 2.312 58.441 56.100 0.048 0.000 0.953 248 R CB -0.464 29.872 30.300 0.059 0.000 0.860 248 R HN 0.564 nan 8.270 nan 0.000 0.438 249 E N 0.355 120.578 120.200 0.038 0.000 2.070 249 E HA -0.241 4.108 4.350 -0.000 0.000 0.197 249 E C 1.761 178.376 176.600 0.024 0.000 1.004 249 E CA 1.683 58.104 56.400 0.035 0.000 0.805 249 E CB 0.076 29.791 29.700 0.026 0.000 0.744 249 E HN 0.351 nan 8.360 nan 0.000 0.451 250 K N -0.068 120.340 120.400 0.013 0.000 2.103 250 K HA -0.073 4.246 4.320 -0.000 0.000 0.204 250 K C 2.199 178.788 176.600 -0.017 0.000 1.052 250 K CA 1.045 57.332 56.287 0.000 0.000 0.945 250 K CB 0.067 32.567 32.500 0.001 0.000 0.722 250 K HN 0.068 nan 8.250 nan 0.000 0.443 251 V N 2.073 121.978 119.914 -0.015 0.000 2.295 251 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 251 V C 2.080 178.104 176.094 -0.117 0.000 1.049 251 V CA 1.733 64.005 62.300 -0.047 0.000 1.024 251 V CB -0.370 31.444 31.823 -0.015 0.000 0.648 251 V HN 0.303 nan 8.190 nan 0.000 0.447 252 K N 0.096 120.464 120.400 -0.053 0.000 2.063 252 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 252 K C 2.224 178.749 176.600 -0.126 0.000 1.048 252 K CA 1.586 57.833 56.287 -0.067 0.000 0.928 252 K CB -0.650 31.960 32.500 0.183 0.000 0.713 252 K HN 0.576 nan 8.250 nan 0.000 0.442 253 G N 1.609 110.379 108.800 -0.049 0.000 2.408 253 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 253 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 253 G C 1.546 176.401 174.900 -0.074 0.000 1.150 253 G CA 0.824 45.901 45.100 -0.037 0.000 0.776 253 G HN 0.140 nan 8.290 nan 0.000 0.542 254 K N 0.810 121.155 120.400 -0.091 0.000 2.025 254 K HA 0.086 4.406 4.320 -0.000 0.000 0.207 254 K C 2.347 178.867 176.600 -0.132 0.000 1.049 254 K CA 0.937 57.172 56.287 -0.086 0.000 0.933 254 K CB -0.571 31.888 32.500 -0.067 0.000 0.714 254 K HN 0.358 nan 8.250 nan 0.000 0.438 255 I N 0.487 120.906 120.570 -0.252 0.000 2.179 255 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 255 I C 1.871 177.843 176.117 -0.241 0.000 1.088 255 I CA 1.709 62.809 61.300 -0.333 0.000 1.357 255 I CB -0.596 36.963 38.000 -0.735 0.000 1.051 255 I HN 0.230 nan 8.210 nan 0.000 0.409 256 T N -0.010 114.401 114.554 -0.237 0.000 2.699 256 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 256 T C 1.793 176.487 174.700 -0.011 0.000 1.036 256 T CA 1.828 63.910 62.100 -0.030 0.000 1.147 256 T CB -0.324 68.565 68.868 0.036 0.000 0.862 256 T HN 0.466 nan 8.240 nan 0.000 0.446 257 E N 0.645 120.825 120.200 -0.033 0.000 2.051 257 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 257 E C 2.251 178.845 176.600 -0.010 0.000 0.991 257 E CA 0.940 57.331 56.400 -0.015 0.000 0.799 257 E CB -0.223 29.465 29.700 -0.020 0.000 0.748 257 E HN 0.440 nan 8.360 nan 0.000 0.449 258 L N 0.449 121.658 121.223 -0.023 0.000 2.046 258 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 258 L C 2.626 179.502 176.870 0.009 0.000 1.077 258 L CA 0.778 55.612 54.840 -0.009 0.000 0.747 258 L CB -0.368 41.680 42.059 -0.018 0.000 0.896 258 L HN 0.117 nan 8.230 nan 0.000 0.432 259 V N 0.066 119.990 119.914 0.017 0.000 2.255 259 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 259 V C 2.502 178.619 176.094 0.039 0.000 1.051 259 V CA 1.952 64.279 62.300 0.045 0.000 1.018 259 V CB -0.513 31.358 31.823 0.080 0.000 0.641 259 V HN 0.431 nan 8.190 nan 0.000 0.445 260 K N -0.351 120.069 120.400 0.033 0.000 2.032 260 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 260 K C 2.170 178.783 176.600 0.021 0.000 1.048 260 K CA 1.927 58.231 56.287 0.028 0.000 0.927 260 K CB -0.245 32.269 32.500 0.024 0.000 0.712 260 K HN 0.554 nan 8.250 nan 0.000 0.441 261 E N 0.782 120.992 120.200 0.016 0.000 2.058 261 E HA -0.182 4.167 4.350 -0.000 0.000 0.194 261 E C 2.068 178.678 176.600 0.016 0.000 0.997 261 E CA 1.120 57.528 56.400 0.013 0.000 0.801 261 E CB -0.090 29.615 29.700 0.009 0.000 0.746 261 E HN 0.214 nan 8.360 nan 0.000 0.450 262 L N 0.808 122.042 121.223 0.019 0.000 2.046 262 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 262 L C 2.449 179.333 176.870 0.023 0.000 1.077 262 L CA 1.232 56.085 54.840 0.021 0.000 0.747 262 L CB -0.369 41.706 42.059 0.027 0.000 0.896 262 L HN 0.051 nan 8.230 nan 0.000 0.432 263 K N -0.020 120.396 120.400 0.027 0.000 2.026 263 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 263 K C 2.064 178.677 176.600 0.021 0.000 1.048 263 K CA 1.586 57.889 56.287 0.027 0.000 0.929 263 K CB -0.123 32.396 32.500 0.032 0.000 0.713 263 K HN 0.065 nan 8.250 nan 0.000 0.439 264 E N 1.143 121.354 120.200 0.018 0.000 2.267 264 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 264 E C 1.407 178.014 176.600 0.012 0.000 0.998 264 E CA 1.318 57.726 56.400 0.014 0.000 0.830 264 E CB 0.072 29.779 29.700 0.013 0.000 0.751 264 E HN 0.151 nan 8.360 nan 0.000 0.491 265 R N -1.720 118.788 120.500 0.013 0.000 2.297 265 R HA 0.202 4.542 4.340 -0.000 0.000 0.197 265 R C 1.149 177.455 176.300 0.011 0.000 0.943 265 R CA 0.581 56.688 56.100 0.011 0.000 1.038 265 R CB 0.417 30.723 30.300 0.010 0.000 0.957 265 R HN 0.270 nan 8.270 nan 0.000 0.484 266 G N 1.013 109.821 108.800 0.013 0.000 2.176 266 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.232 266 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.232 266 G C -0.225 174.684 174.900 0.014 0.000 0.986 266 G CA -0.380 44.727 45.100 0.013 0.000 0.643 266 G HN 0.035 nan 8.290 nan 0.000 0.522 267 K N 0.784 121.194 120.400 0.016 0.000 2.276 267 K HA 0.321 4.640 4.320 -0.000 0.000 0.283 267 K C 0.387 177.001 176.600 0.023 0.000 1.044 267 K CA -0.512 55.785 56.287 0.017 0.000 0.944 267 K CB 1.573 34.083 32.500 0.018 0.000 1.012 267 K HN 0.372 nan 8.250 nan 0.000 0.472 268 K N 2.353 122.766 120.400 0.022 0.000 2.349 268 K HA 0.143 4.463 4.320 -0.000 0.000 0.288 268 K C -0.681 175.942 176.600 0.039 0.000 1.058 268 K CA -0.322 55.983 56.287 0.030 0.000 0.953 268 K CB 0.805 33.318 32.500 0.021 0.000 0.997 268 K HN 0.311 nan 8.250 nan 0.000 0.477 269 V N 3.750 123.697 119.914 0.056 0.000 2.555 269 V HA 0.769 4.889 4.120 -0.000 0.000 0.302 269 V C -0.397 175.759 176.094 0.103 0.000 1.038 269 V CA -0.269 62.073 62.300 0.070 0.000 0.887 269 V CB 1.581 33.445 31.823 0.069 0.000 0.991 269 V HN 0.912 nan 8.190 nan 0.000 0.434 270 G N 4.451 113.317 108.800 0.110 0.000 2.482 270 G HA2 0.650 4.610 3.960 -0.000 0.000 0.317 270 G HA3 0.650 4.610 3.960 -0.000 0.000 0.317 270 G C -1.613 173.392 174.900 0.175 0.000 1.241 270 G CA -0.580 44.615 45.100 0.158 0.000 0.967 270 G HN 0.848 nan 8.290 nan 0.000 0.482 271 V N 2.159 122.227 119.914 0.257 0.000 2.540 271 V HA 0.446 4.565 4.120 -0.000 0.000 0.302 271 V C -0.353 175.894 176.094 0.256 0.000 1.035 271 V CA -0.586 61.892 62.300 0.297 0.000 0.873 271 V CB 1.725 33.825 31.823 0.462 0.000 0.992 271 V HN 0.633 nan 8.190 nan 0.000 0.428 272 I N 4.666 125.333 120.570 0.162 0.000 2.371 272 I HA 0.745 4.915 4.170 -0.000 0.000 0.282 272 I C 0.660 176.862 176.117 0.142 0.000 1.031 272 I CA 0.174 61.511 61.300 0.062 0.000 1.180 272 I CB 1.172 39.170 38.000 -0.004 0.000 1.336 272 I HN 0.814 nan 8.210 nan 0.000 0.467 273 G N 2.833 111.787 108.800 0.257 0.000 2.604 273 G HA2 0.165 4.125 3.960 -0.000 0.000 0.242 273 G HA3 0.165 4.125 3.960 -0.000 0.000 0.242 273 G C 0.283 175.487 174.900 0.506 0.000 1.208 273 G CA 0.306 45.613 45.100 0.344 0.000 0.912 273 G HN 0.395 nan 8.290 nan 0.000 0.502 274 S N -0.783 115.194 115.700 0.462 0.000 2.501 274 S HA 0.308 4.777 4.470 -0.000 0.000 0.220 274 S C 0.554 175.286 174.600 0.221 0.000 0.997 274 S CA 1.168 59.639 58.200 0.451 0.000 0.919 274 S CB -0.262 63.110 63.200 0.287 0.000 0.778 274 S HN 0.936 nan 8.310 nan 0.000 0.523 275 E N 0.071 120.236 120.200 -0.059 0.000 2.437 275 E HA 0.427 4.776 4.350 -0.000 0.000 0.280 275 E C 0.205 176.214 176.600 -0.985 0.000 1.044 275 E CA -0.305 55.630 56.400 -0.775 0.000 0.826 275 E CB 0.562 29.813 29.700 -0.747 0.000 1.358 275 E HN 0.032 nan 8.360 nan 0.000 0.459 276 S N 0.039 115.074 115.700 -1.107 0.000 2.406 276 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 276 S C 0.625 175.170 174.600 -0.091 0.000 1.020 276 S CA 1.067 58.992 58.200 -0.458 0.000 0.965 276 S CB -0.872 62.114 63.200 -0.356 0.000 0.798 276 S HN 0.669 nan 8.310 nan 0.000 0.488 277 Y N 1.684 121.937 120.300 -0.080 0.000 4.177 277 Y HA -0.203 4.346 4.550 -0.001 0.000 0.227 277 Y C 0.770 176.667 175.900 -0.005 0.000 1.154 277 Y CA 0.255 58.342 58.100 -0.021 0.000 1.887 277 Y CB -2.938 35.533 38.460 0.019 0.000 1.594 277 Y HN 0.436 nan 8.280 nan 0.000 0.668 278 N N -2.071 116.656 118.700 0.046 0.000 2.747 278 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 278 N C 0.460 176.023 175.510 0.088 0.000 1.107 278 N CA 0.850 53.928 53.050 0.047 0.000 0.707 278 N CB -0.834 37.680 38.487 0.044 0.000 1.054 278 N HN 0.754 nan 8.380 nan 0.000 0.555 279 A N -0.056 122.843 122.820 0.131 0.000 2.292 279 A HA 0.189 4.509 4.320 -0.000 0.000 0.265 279 A C 1.247 178.908 177.584 0.128 0.000 1.133 279 A CA 0.379 52.504 52.037 0.147 0.000 0.807 279 A CB 0.264 19.388 19.000 0.206 0.000 1.102 279 A HN 0.248 nan 8.150 nan 0.000 0.502 280 D N -0.341 120.132 120.400 0.122 0.000 2.277 280 D HA 0.036 4.676 4.640 -0.000 0.000 0.208 280 D C -0.086 176.303 176.300 0.148 0.000 0.962 280 D CA 1.060 55.125 54.000 0.109 0.000 0.865 280 D CB 0.303 41.153 40.800 0.083 0.000 0.939 280 D HN 0.510 nan 8.370 nan 0.000 0.510 281 E N -0.445 119.875 120.200 0.200 0.000 2.356 281 E HA 0.396 4.746 4.350 -0.000 0.000 0.275 281 E C -1.302 175.518 176.600 0.366 0.000 0.904 281 E CA -0.727 55.843 56.400 0.283 0.000 0.757 281 E CB 2.728 32.594 29.700 0.277 0.000 1.232 281 E HN -0.058 nan 8.360 nan 0.000 0.442 282 F N 2.033 122.106 119.950 0.205 0.000 2.591 282 F HA 0.680 5.207 4.527 -0.001 0.000 0.309 282 F C -1.966 173.912 175.800 0.129 0.000 1.098 282 F CA -0.863 57.230 58.000 0.155 0.000 0.937 282 F CB 1.558 40.601 39.000 0.073 0.000 1.250 282 F HN 0.444 nan 8.300 nan 0.000 0.447 283 F N 6.452 125.697 119.950 -1.175 0.000 2.588 283 F HA 0.402 4.928 4.527 -0.002 0.000 0.318 283 F C -1.632 173.521 175.800 -1.079 0.000 1.155 283 F CA -0.993 56.439 58.000 -0.948 0.000 0.967 283 F CB 1.059 39.765 39.000 -0.490 0.000 1.236 283 F HN 0.442 nan 8.300 nan 0.000 0.455 284 F N 6.808 126.214 119.950 -0.906 0.000 2.578 284 F HA 0.158 4.684 4.527 -0.002 0.000 0.381 284 F C 0.605 176.397 175.800 -0.012 0.000 1.069 284 F CA -0.167 57.620 58.000 -0.355 0.000 1.231 284 F CB 0.999 39.883 39.000 -0.193 0.000 1.086 284 F HN 0.597 nan 8.300 nan 0.000 0.564 285 L N 5.371 126.285 121.223 -0.514 0.000 2.109 285 L HA 0.349 4.689 4.340 -0.000 0.000 0.207 285 L C 0.850 177.288 176.870 -0.720 0.000 1.086 285 L CA 1.582 56.156 54.840 -0.443 0.000 0.760 285 L CB -0.905 41.016 42.059 -0.230 0.000 0.910 285 L HN 0.935 nan 8.230 nan 0.000 0.437 286 G N -2.080 105.769 108.800 -1.584 0.000 2.484 286 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.685 286 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.685 286 G C 0.053 174.684 174.900 -0.448 0.000 1.294 286 G CA -0.114 44.389 45.100 -0.995 0.000 0.879 286 G HN 0.526 nan 8.290 nan 0.000 0.646 287 S N -1.614 114.067 115.700 -0.031 0.000 2.554 287 S HA 0.617 5.086 4.470 -0.000 0.000 0.226 287 S C 0.841 175.464 174.600 0.038 0.000 0.980 287 S CA 0.953 59.206 58.200 0.087 0.000 0.939 287 S CB 0.138 63.469 63.200 0.218 0.000 0.832 287 S HN 2.212 nan 8.310 nan 0.000 0.486 288 S N -0.641 115.057 115.700 -0.002 0.000 2.618 288 S HA 0.607 5.077 4.470 -0.000 0.000 0.277 288 S C 0.711 175.297 174.600 -0.024 0.000 1.138 288 S CA -0.563 57.636 58.200 -0.001 0.000 0.844 288 S CB 1.218 64.425 63.200 0.011 0.000 1.127 288 S HN -0.069 nan 8.310 nan 0.000 0.474 289 V N 1.490 121.393 119.914 -0.017 0.000 2.332 289 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 289 V C 2.775 178.849 176.094 -0.033 0.000 1.055 289 V CA 2.559 64.844 62.300 -0.026 0.000 1.038 289 V CB -1.070 30.742 31.823 -0.018 0.000 0.651 289 V HN 1.063 nan 8.190 nan 0.000 0.450 290 E N 0.104 120.289 120.200 -0.025 0.000 2.085 290 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 290 E C 2.140 178.721 176.600 -0.033 0.000 0.994 290 E CA 1.731 58.116 56.400 -0.026 0.000 0.801 290 E CB -0.125 29.567 29.700 -0.015 0.000 0.743 290 E HN 0.716 nan 8.360 nan 0.000 0.453 291 E N -0.106 120.075 120.200 -0.032 0.000 2.106 291 E HA -0.151 4.198 4.350 -0.000 0.000 0.192 291 E C 2.218 178.775 176.600 -0.072 0.000 0.984 291 E CA 1.153 57.528 56.400 -0.042 0.000 0.806 291 E CB 0.128 29.800 29.700 -0.046 0.000 0.750 291 E HN 0.157 nan 8.360 nan 0.000 0.458 292 V N 1.505 121.369 119.914 -0.083 0.000 2.255 292 V HA -0.310 3.809 4.120 -0.000 0.000 0.247 292 V C 2.375 178.426 176.094 -0.072 0.000 1.051 292 V CA 1.996 64.244 62.300 -0.087 0.000 1.018 292 V CB -0.759 31.018 31.823 -0.076 0.000 0.641 292 V HN 0.336 nan 8.190 nan 0.000 0.445 293 A N -0.669 122.107 122.820 -0.074 0.000 1.978 293 A HA -0.292 4.027 4.320 -0.000 0.000 0.220 293 A C 2.352 179.871 177.584 -0.109 0.000 1.170 293 A CA 2.334 54.310 52.037 -0.100 0.000 0.636 293 A CB -0.456 18.490 19.000 -0.091 0.000 0.810 293 A HN 0.559 nan 8.150 nan 0.000 0.448 294 K N -0.923 119.436 120.400 -0.069 0.000 2.137 294 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 294 K C 1.204 177.794 176.600 -0.018 0.000 1.052 294 K CA 1.168 57.427 56.287 -0.047 0.000 0.961 294 K CB -0.060 32.427 32.500 -0.021 0.000 0.741 294 K HN 0.460 nan 8.250 nan 0.000 0.452 295 N N 0.953 119.648 118.700 -0.009 0.000 2.409 295 N HA -0.087 4.653 4.740 -0.000 0.000 0.174 295 N C 1.689 177.186 175.510 -0.022 0.000 1.037 295 N CA 0.256 53.324 53.050 0.030 0.000 0.898 295 N CB -0.109 38.422 38.487 0.073 0.000 1.010 295 N HN 0.062 nan 8.380 nan 0.000 0.445 296 L N 0.911 122.128 121.223 -0.011 0.000 1.978 296 L HA -0.155 4.185 4.340 -0.000 0.000 0.218 296 L C 1.792 178.721 176.870 0.097 0.000 1.075 296 L CA 1.756 56.613 54.840 0.029 0.000 0.767 296 L CB -0.913 41.206 42.059 0.101 0.000 0.890 296 L HN -0.056 nan 8.230 nan 0.000 0.434 297 F N 0.107 119.974 119.950 -0.139 0.000 2.216 297 F HA -0.164 4.364 4.527 0.003 0.000 0.300 297 F C 2.552 178.251 175.800 -0.168 0.000 1.085 297 F CA 1.566 59.489 58.000 -0.129 0.000 1.326 297 F CB -0.869 38.082 39.000 -0.081 0.000 1.027 297 F HN 0.225 nan 8.300 nan 0.000 0.497 298 K N 0.311 120.709 120.400 -0.003 0.000 2.097 298 K HA -0.109 4.210 4.320 -0.000 0.000 0.205 298 K C 2.247 178.563 176.600 -0.473 0.000 1.050 298 K CA 1.162 57.375 56.287 -0.124 0.000 0.938 298 K CB -0.201 32.280 32.500 -0.031 0.000 0.718 298 K HN 0.142 nan 8.250 nan 0.000 0.442 299 A N 1.319 123.679 122.820 -0.767 0.000 1.873 299 A HA -0.103 4.216 4.320 -0.000 0.000 0.215 299 A C 2.099 179.375 177.584 -0.513 0.000 1.186 299 A CA 1.256 52.535 52.037 -1.264 0.000 0.616 299 A CB -0.623 17.867 19.000 -0.850 0.000 0.823 299 A HN 0.319 nan 8.150 nan 0.000 0.442 300 L N -0.974 120.062 121.223 -0.311 0.000 2.083 300 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 300 L C 2.838 179.604 176.870 -0.172 0.000 1.083 300 L CA 1.308 56.017 54.840 -0.218 0.000 0.752 300 L CB -0.442 41.451 42.059 -0.277 0.000 0.899 300 L HN 0.357 nan 8.230 nan 0.000 0.433 301 R N -1.152 119.251 120.500 -0.161 0.000 2.092 301 R HA -0.134 4.206 4.340 -0.000 0.000 0.231 301 R C 1.033 177.294 176.300 -0.065 0.000 1.119 301 R CA 0.636 56.676 56.100 -0.099 0.000 0.970 301 R CB -0.418 29.848 30.300 -0.056 0.000 0.864 301 R HN 0.178 nan 8.270 nan 0.000 0.440 305 K N 1.529 121.836 120.400 -0.154 0.000 2.209 305 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 305 K C 1.620 178.106 176.600 -0.191 0.000 1.048 305 K CA 1.536 57.729 56.287 -0.157 0.000 0.940 305 K CB 0.088 32.488 32.500 -0.166 0.000 0.729 305 K HN 0.074 nan 8.250 nan 0.000 0.451 306 A N 0.123 122.783 122.820 -0.267 0.000 2.238 306 A HA 0.194 4.514 4.320 -0.000 0.000 0.208 306 A C 1.269 178.784 177.584 -0.114 0.000 1.177 306 A CA 0.737 52.638 52.037 -0.227 0.000 0.804 306 A CB -0.332 18.479 19.000 -0.315 0.000 0.823 306 A HN 0.517 nan 8.150 nan 0.000 0.482 307 G N -0.858 107.885 108.800 -0.095 0.000 2.160 307 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.251 307 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.251 307 G C 0.234 175.112 174.900 -0.037 0.000 1.008 307 G CA 0.232 45.298 45.100 -0.057 0.000 0.724 307 G HN 0.728 nan 8.290 nan 0.000 0.514 308 V N 0.732 120.624 119.914 -0.036 0.000 2.763 308 V HA 0.113 4.233 4.120 -0.000 0.000 0.306 308 V C 1.506 177.595 176.094 -0.008 0.000 1.059 308 V CA 0.680 62.975 62.300 -0.009 0.000 1.138 308 V CB 1.106 32.935 31.823 0.010 0.000 0.940 308 V HN 0.363 nan 8.190 nan 0.000 0.489 309 D N 2.403 122.804 120.400 0.002 0.000 2.162 309 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 309 D C 0.212 176.515 176.300 0.005 0.000 0.964 309 D CA 1.167 55.168 54.000 0.001 0.000 0.847 309 D CB 0.525 41.328 40.800 0.006 0.000 0.988 309 D HN 0.352 nan 8.370 nan 0.000 0.480 310 V N 1.162 121.085 119.914 0.014 0.000 2.760 310 V HA 0.306 4.426 4.120 -0.000 0.000 0.309 310 V C -0.306 175.805 176.094 0.028 0.000 1.077 310 V CA -0.829 61.482 62.300 0.018 0.000 0.910 310 V CB 2.962 34.799 31.823 0.023 0.000 1.008 310 V HN -0.261 nan 8.190 nan 0.000 0.424 311 V N 5.616 125.542 119.914 0.021 0.000 2.448 311 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 311 V C -0.270 175.842 176.094 0.029 0.000 1.025 311 V CA -0.390 61.927 62.300 0.028 0.000 0.859 311 V CB 1.763 33.585 31.823 -0.001 0.000 0.988 311 V HN 0.683 nan 8.190 nan 0.000 0.431 312 I N 4.312 124.914 120.570 0.052 0.000 2.321 312 I HA 0.632 4.802 4.170 -0.000 0.000 0.291 312 I C 0.451 176.597 176.117 0.049 0.000 0.998 312 I CA -0.344 60.983 61.300 0.044 0.000 1.227 312 I CB 1.617 39.647 38.000 0.051 0.000 1.368 312 I HN 0.668 nan 8.210 nan 0.000 0.466 313 A N 5.917 128.744 122.820 0.013 0.000 2.260 313 A HA 0.334 4.654 4.320 -0.000 0.000 0.314 313 A C -0.073 177.519 177.584 0.012 0.000 1.257 313 A CA -0.529 51.510 52.037 0.002 0.000 0.871 313 A CB 0.506 19.470 19.000 -0.060 0.000 1.166 313 A HN 0.771 nan 8.150 nan 0.000 0.522 314 E N 2.342 122.575 120.200 0.055 0.000 2.299 314 E HA 0.328 4.678 4.350 -0.000 0.000 0.272 314 E C 0.378 176.994 176.600 0.027 0.000 1.043 314 E CA 0.026 56.463 56.400 0.062 0.000 0.895 314 E CB 0.464 30.256 29.700 0.155 0.000 1.011 314 E HN 0.676 nan 8.360 nan 0.000 0.432 315 G N 4.676 113.484 108.800 0.012 0.000 4.487 315 G HA2 0.315 4.275 3.960 -0.000 0.000 0.339 315 G HA3 0.315 4.275 3.960 -0.000 0.000 0.339 315 G C -0.157 174.751 174.900 0.014 0.000 1.482 315 G CA -0.390 44.712 45.100 0.003 0.000 1.069 315 G HN 0.482 nan 8.290 nan 0.000 0.515 316 V N -0.591 119.339 119.914 0.025 0.000 2.924 316 V HA 0.375 4.495 4.120 -0.000 0.000 0.305 316 V C 1.086 177.193 176.094 0.022 0.000 1.073 316 V CA -0.134 62.184 62.300 0.029 0.000 1.098 316 V CB 1.573 33.423 31.823 0.046 0.000 1.000 316 V HN 0.588 nan 8.190 nan 0.000 0.484 317 E N 1.188 121.401 120.200 0.021 0.000 2.072 317 E HA -0.081 4.268 4.350 -0.000 0.000 0.190 317 E C 0.314 176.925 176.600 0.019 0.000 0.982 317 E CA 0.964 57.375 56.400 0.018 0.000 0.803 317 E CB 0.008 29.718 29.700 0.017 0.000 0.755 317 E HN 0.885 nan 8.360 nan 0.000 0.453 318 E N 0.955 121.168 120.200 0.023 0.000 2.529 318 E HA -0.058 4.292 4.350 -0.000 0.000 0.259 318 E C -0.190 176.423 176.600 0.022 0.000 0.966 318 E CA 0.416 56.831 56.400 0.024 0.000 0.937 318 E CB 0.186 29.904 29.700 0.030 0.000 0.923 318 E HN 0.078 nan 8.360 nan 0.000 0.468 319 R N 2.039 122.550 120.500 0.019 0.000 3.946 319 R HA -0.266 4.074 4.340 -0.000 0.000 0.329 319 R C 0.930 177.236 176.300 0.010 0.000 1.209 319 R CA 0.424 56.534 56.100 0.016 0.000 0.909 319 R CB -2.235 28.078 30.300 0.021 0.000 1.355 319 R HN 1.015 nan 8.270 nan 0.000 0.539 320 G N 0.291 109.097 108.800 0.010 0.000 2.203 320 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.263 320 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.263 320 G C 0.818 175.717 174.900 -0.000 0.000 1.012 320 G CA 0.593 45.697 45.100 0.005 0.000 0.749 320 G HN 0.353 nan 8.290 nan 0.000 0.512 321 L N -0.231 120.993 121.223 0.001 0.000 2.017 321 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 321 L C 3.143 180.005 176.870 -0.014 0.000 1.073 321 L CA 1.840 56.674 54.840 -0.010 0.000 0.745 321 L CB -0.986 41.071 42.059 -0.004 0.000 0.894 321 L HN 0.362 nan 8.230 nan 0.000 0.432 322 G N 0.543 109.340 108.800 -0.004 0.000 2.446 322 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.217 322 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.217 322 G C 1.596 176.491 174.900 -0.008 0.000 1.168 322 G CA 0.880 45.977 45.100 -0.006 0.000 0.771 322 G HN 0.237 nan 8.290 nan 0.000 0.551 323 L N 1.469 122.692 121.223 0.001 0.000 2.046 323 L HA 0.145 4.485 4.340 -0.000 0.000 0.208 323 L C 3.001 179.868 176.870 -0.005 0.000 1.077 323 L CA 2.207 57.050 54.840 0.006 0.000 0.747 323 L CB -0.854 41.211 42.059 0.008 0.000 0.896 323 L HN 0.234 nan 8.230 nan 0.000 0.432 324 A N -0.785 122.026 122.820 -0.016 0.000 1.902 324 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 324 A C 1.451 179.012 177.584 -0.039 0.000 1.181 324 A CA 1.247 53.268 52.037 -0.026 0.000 0.623 324 A CB -1.042 17.940 19.000 -0.031 0.000 0.818 324 A HN 0.244 nan 8.150 nan 0.000 0.443 328 R N 1.431 121.924 120.500 -0.010 0.000 2.189 328 R HA 0.186 4.526 4.340 -0.000 0.000 0.223 328 R C 0.383 176.755 176.300 0.120 0.000 1.092 328 R CA 0.821 56.910 56.100 -0.018 0.000 0.989 328 R CB -0.364 29.904 30.300 -0.053 0.000 0.876 328 R HN 0.137 nan 8.270 nan 0.000 0.457 334 G N 1.313 110.148 108.800 0.058 0.000 3.226 334 G HA2 0.429 4.389 3.960 -0.000 0.000 0.685 334 G HA3 0.429 4.389 3.960 -0.000 0.000 0.685 334 G C -1.022 173.945 174.900 0.112 0.000 1.207 334 G CA -0.208 44.898 45.100 0.010 0.000 0.877 334 G HN 1.809 nan 8.290 nan 0.000 0.585 335 Y N -1.032 119.261 120.300 -0.011 0.000 2.592 335 Y HA 0.834 5.384 4.550 -0.000 0.000 0.334 335 Y C -0.513 175.383 175.900 -0.007 0.000 1.136 335 Y CA -1.440 56.653 58.100 -0.011 0.000 1.042 335 Y CB 1.377 39.831 38.460 -0.009 0.000 1.325 335 Y HN 0.653 nan 8.280 nan 0.000 0.457 336 K N 2.668 123.184 120.400 0.194 0.000 2.110 336 K HA 0.698 5.018 4.320 -0.000 0.000 0.263 336 K C -1.477 175.238 176.600 0.191 0.000 0.975 336 K CA -0.678 55.672 56.287 0.105 0.000 0.895 336 K CB 1.013 33.551 32.500 0.064 0.000 1.060 336 K HN 0.851 nan 8.250 nan 0.000 0.448 337 I N 3.839 124.478 120.570 0.114 0.000 2.418 337 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 337 I C -0.985 175.169 176.117 0.061 0.000 1.008 337 I CA -1.144 60.230 61.300 0.123 0.000 1.104 337 I CB 2.023 40.097 38.000 0.123 0.000 1.264 337 I HN 0.263 nan 8.210 nan 0.000 0.438 338 V N 6.429 126.373 119.914 0.050 0.000 2.409 338 V HA 0.278 4.397 4.120 -0.000 0.000 0.291 338 V C 0.120 176.225 176.094 0.018 0.000 1.020 338 V CA -0.886 61.429 62.300 0.025 0.000 0.848 338 V CB 1.782 33.614 31.823 0.015 0.000 0.990 338 V HN 0.644 nan 8.190 nan 0.000 0.430 339 K N 4.081 124.489 120.400 0.013 0.000 2.339 339 K HA 0.604 4.923 4.320 -0.000 0.000 0.286 339 K C 0.424 177.025 176.600 0.001 0.000 1.050 339 K CA -0.170 56.123 56.287 0.010 0.000 0.956 339 K CB 0.998 33.504 32.500 0.009 0.000 0.990 339 K HN 0.844 nan 8.250 nan 0.000 0.475 340 A N 0.000 122.818 122.820 -0.003 0.000 2.254 340 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 340 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 340 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 340 A HN 0.000 nan 8.150 nan 0.000 0.486