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 2peh_1_B DATA FIRST_RESID 298 DATA SEQUENCE AMGKCPTKVV LLRNMVGAGE VDEDLEVETK EECEKYGKVG KCVIFEIPGA DATA SEQUENCE PDDEAVRIFL EFERVESAIK AVVDLNGRYF GGRVVKACFY NLDKFRVLDL DATA SEQUENCE AEQV 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 298 A HA 0.000 nan 4.320 nan 0.000 0.244 298 A C 0.000 177.592 177.584 0.013 0.000 1.274 298 A CA 0.000 52.043 52.037 0.010 0.000 0.836 298 A CB 0.000 19.011 19.000 0.018 0.000 0.831 299 M N 2.184 121.784 119.600 0.001 0.000 2.159 299 M HA -0.063 4.416 4.480 -0.002 0.000 0.263 299 M C 1.652 177.980 176.300 0.048 0.000 1.063 299 M CA 2.848 58.139 55.300 -0.014 0.000 1.110 299 M CB -0.184 32.365 32.600 -0.085 0.000 1.374 299 M HN 0.949 nan 8.290 nan 0.000 0.411 300 G N -0.051 108.795 108.800 0.078 0.000 2.509 300 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.218 300 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.218 300 G C 1.530 176.558 174.900 0.213 0.000 1.124 300 G CA 1.187 46.371 45.100 0.139 0.000 0.776 300 G HN 0.597 nan 8.290 nan 0.000 0.547 301 K N -0.652 119.841 120.400 0.155 0.000 2.400 301 K HA 0.231 4.550 4.320 -0.002 0.000 0.194 301 K C 1.041 177.727 176.600 0.143 0.000 1.033 301 K CA 0.553 56.941 56.287 0.168 0.000 1.021 301 K CB -0.834 31.713 32.500 0.079 0.000 0.808 301 K HN 0.355 nan 8.250 nan 0.000 0.505 302 C N 2.886 122.231 119.300 0.076 0.000 2.281 302 C HA 0.501 4.960 4.460 -0.002 0.000 0.336 302 C C -2.733 172.034 174.990 -0.371 0.000 1.217 302 C CA -2.849 56.112 59.018 -0.094 0.000 1.730 302 C CB 0.138 27.840 27.740 -0.063 0.000 2.338 302 C HN 0.400 nan 8.230 nan 0.000 0.521 303 P HA 0.227 nan 4.420 nan 0.000 0.264 303 P C -0.084 176.778 177.300 -0.730 0.000 1.193 303 P CA 0.728 62.877 63.100 -1.584 0.000 0.763 303 P CB 0.686 31.765 31.700 -1.034 0.000 0.810 304 T N -0.718 113.515 114.554 -0.534 0.000 2.778 304 T HA 0.382 4.731 4.350 -0.002 0.000 0.293 304 T C 0.692 175.424 174.700 0.054 0.000 1.144 304 T CA -0.839 61.196 62.100 -0.109 0.000 1.010 304 T CB 1.322 70.204 68.868 0.023 0.000 1.325 304 T HN 0.094 nan 8.240 nan 0.000 0.515 305 K N -0.122 120.330 120.400 0.087 0.000 2.432 305 K HA 0.244 4.563 4.320 -0.002 0.000 0.196 305 K C 0.117 176.838 176.600 0.202 0.000 1.038 305 K CA 0.317 56.695 56.287 0.151 0.000 0.986 305 K CB 0.026 32.599 32.500 0.122 0.000 0.782 305 K HN 0.359 nan 8.250 nan 0.000 0.485 306 V N 2.069 122.072 119.914 0.148 0.000 2.394 306 V HA 0.180 4.299 4.120 -0.002 0.000 0.282 306 V C -0.152 176.045 176.094 0.172 0.000 1.031 306 V CA -0.838 61.479 62.300 0.028 0.000 0.881 306 V CB 1.648 33.372 31.823 -0.165 0.000 0.982 306 V HN -0.203 nan 8.190 nan 0.000 0.451 307 V N 6.108 126.082 119.914 0.101 0.000 2.398 307 V HA 0.435 4.554 4.120 -0.002 0.000 0.286 307 V C -0.326 175.707 176.094 -0.103 0.000 1.026 307 V CA -0.598 61.716 62.300 0.022 0.000 0.868 307 V CB 1.656 33.530 31.823 0.085 0.000 0.982 307 V HN 0.677 nan 8.190 nan 0.000 0.443 308 L N 6.992 128.114 121.223 -0.168 0.000 2.265 308 L HA 0.576 4.915 4.340 -0.002 0.000 0.289 308 L C -0.682 175.995 176.870 -0.322 0.000 1.033 308 L CA 0.150 54.767 54.840 -0.372 0.000 0.814 308 L CB 0.901 42.759 42.059 -0.335 0.000 1.203 308 L HN 0.529 nan 8.230 nan 0.000 0.423 309 L N 6.291 127.300 121.223 -0.356 0.000 2.287 309 L HA 0.596 4.935 4.340 -0.002 0.000 0.287 309 L C 0.066 176.775 176.870 -0.268 0.000 1.022 309 L CA -0.517 54.157 54.840 -0.277 0.000 0.814 309 L CB 1.177 43.082 42.059 -0.257 0.000 1.217 309 L HN 0.644 nan 8.230 nan 0.000 0.420 310 R N 1.927 122.306 120.500 -0.201 0.000 2.854 310 R HA 0.365 4.704 4.340 -0.002 0.000 0.271 310 R C 0.157 176.388 176.300 -0.115 0.000 0.996 310 R CA -0.944 55.064 56.100 -0.153 0.000 0.961 310 R CB 1.222 31.450 30.300 -0.120 0.000 1.182 310 R HN 0.602 nan 8.270 nan 0.000 0.479 311 N N 0.509 119.159 118.700 -0.082 0.000 2.829 311 N HA -0.168 4.571 4.740 -0.002 0.000 0.250 311 N C 0.527 176.022 175.510 -0.024 0.000 1.090 311 N CA 0.814 53.836 53.050 -0.047 0.000 0.781 311 N CB -0.330 38.128 38.487 -0.049 0.000 1.124 311 N HN 0.614 nan 8.380 nan 0.000 0.559 312 M N -0.976 118.587 119.600 -0.060 0.000 2.059 312 M HA -0.007 4.472 4.480 -0.002 0.000 0.259 312 M C 1.292 177.671 176.300 0.131 0.000 1.072 312 M CA 1.849 57.124 55.300 -0.043 0.000 1.117 312 M CB -0.834 31.600 32.600 -0.277 0.000 1.320 312 M HN 0.241 nan 8.290 nan 0.000 0.408 313 V N -3.653 116.298 119.914 0.062 0.000 3.141 313 V HA 0.932 5.051 4.120 -0.002 0.000 0.312 313 V C -0.062 176.049 176.094 0.028 0.000 1.157 313 V CA -0.876 61.472 62.300 0.081 0.000 1.041 313 V CB 0.980 32.858 31.823 0.093 0.000 1.071 313 V HN 0.297 nan 8.190 nan 0.000 0.441 314 G N -0.326 108.490 108.800 0.027 0.000 2.535 314 G HA2 0.669 4.628 3.960 -0.002 0.000 0.303 314 G HA3 0.669 4.628 3.960 -0.002 0.000 0.303 314 G C 0.178 175.076 174.900 -0.004 0.000 1.237 314 G CA -0.437 44.668 45.100 0.008 0.000 0.986 314 G HN 1.736 nan 8.290 nan 0.000 0.494 315 A N -1.306 121.506 122.820 -0.013 0.000 2.565 315 A HA 0.478 4.797 4.320 -0.002 0.000 0.237 315 A C 1.693 179.266 177.584 -0.018 0.000 1.053 315 A CA 1.316 53.338 52.037 -0.024 0.000 0.755 315 A CB -0.556 18.430 19.000 -0.025 0.000 0.980 315 A HN 2.597 nan 8.150 nan 0.000 0.506 316 G N 1.472 110.256 108.800 -0.026 0.000 2.175 316 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.265 316 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.265 316 G C 0.225 175.122 174.900 -0.006 0.000 0.979 316 G CA 0.807 45.896 45.100 -0.018 0.000 0.663 316 G HN 0.892 nan 8.290 nan 0.000 0.533 317 E N -0.144 120.057 120.200 0.001 0.000 2.496 317 E HA 0.280 4.629 4.350 -0.002 0.000 0.202 317 E C 0.742 177.356 176.600 0.024 0.000 1.021 317 E CA 0.136 56.546 56.400 0.017 0.000 1.015 317 E CB 0.707 30.424 29.700 0.029 0.000 1.102 317 E HN 0.597 nan 8.360 nan 0.000 0.452 318 V N 0.596 120.517 119.914 0.010 0.000 2.370 318 V HA 0.131 4.250 4.120 -0.002 0.000 0.257 318 V C 0.041 176.147 176.094 0.021 0.000 1.064 318 V CA -0.758 61.550 62.300 0.013 0.000 0.975 318 V CB -0.129 31.692 31.823 -0.003 0.000 1.067 318 V HN 0.071 nan 8.190 nan 0.000 0.485 319 D N 3.282 123.703 120.400 0.036 0.000 2.277 319 D HA 0.419 5.058 4.640 -0.002 0.000 0.250 319 D C 1.075 177.396 176.300 0.035 0.000 1.032 319 D CA 0.006 54.027 54.000 0.035 0.000 0.947 319 D CB 1.957 42.782 40.800 0.042 0.000 1.159 319 D HN 0.431 nan 8.370 nan 0.000 0.460 320 E N 0.733 120.951 120.200 0.029 0.000 2.153 320 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 320 E C 1.084 177.704 176.600 0.033 0.000 0.988 320 E CA 1.424 57.840 56.400 0.027 0.000 0.811 320 E CB -0.682 29.030 29.700 0.021 0.000 0.746 320 E HN 0.556 nan 8.360 nan 0.000 0.466 321 D N -0.726 119.699 120.400 0.041 0.000 2.350 321 D HA 0.038 4.677 4.640 -0.002 0.000 0.213 321 D C 1.848 178.194 176.300 0.076 0.000 1.031 321 D CA 0.174 54.205 54.000 0.051 0.000 0.861 321 D CB 0.327 41.156 40.800 0.048 0.000 0.926 321 D HN 0.328 nan 8.370 nan 0.000 0.520 322 L N 1.666 122.937 121.223 0.079 0.000 2.042 322 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 322 L C 2.154 179.053 176.870 0.049 0.000 1.076 322 L CA 1.832 56.730 54.840 0.098 0.000 0.749 322 L CB -0.351 41.751 42.059 0.073 0.000 0.893 322 L HN -0.067 nan 8.230 nan 0.000 0.432 323 E N -1.116 119.103 120.200 0.031 0.000 2.047 323 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 323 E C 2.074 178.685 176.600 0.019 0.000 0.987 323 E CA 1.548 57.957 56.400 0.015 0.000 0.799 323 E CB -0.020 29.692 29.700 0.021 0.000 0.752 323 E HN 0.382 nan 8.360 nan 0.000 0.449 324 V N 1.410 121.344 119.914 0.033 0.000 2.220 324 V HA -0.297 3.822 4.120 -0.002 0.000 0.246 324 V C 2.461 178.584 176.094 0.049 0.000 1.049 324 V CA 2.393 64.714 62.300 0.034 0.000 1.003 324 V CB -0.730 31.114 31.823 0.036 0.000 0.634 324 V HN 0.405 nan 8.190 nan 0.000 0.444 325 E N -0.286 119.961 120.200 0.079 0.000 2.114 325 E HA -0.275 4.074 4.350 -0.002 0.000 0.199 325 E C 2.152 178.831 176.600 0.132 0.000 1.008 325 E CA 2.184 58.662 56.400 0.130 0.000 0.810 325 E CB -0.163 29.662 29.700 0.207 0.000 0.739 325 E HN 0.694 nan 8.360 nan 0.000 0.456 326 T N 0.281 114.870 114.554 0.059 0.000 2.737 326 T HA -0.148 4.201 4.350 -0.002 0.000 0.265 326 T C 1.846 176.551 174.700 0.008 0.000 1.038 326 T CA 1.517 63.601 62.100 -0.026 0.000 1.144 326 T CB -0.181 68.604 68.868 -0.138 0.000 0.866 326 T HN 0.164 nan 8.240 nan 0.000 0.434 327 K N 1.028 121.428 120.400 0.000 0.000 2.062 327 K HA -0.033 4.286 4.320 -0.002 0.000 0.205 327 K C 2.240 178.850 176.600 0.015 0.000 1.051 327 K CA 1.112 57.390 56.287 -0.014 0.000 0.941 327 K CB 0.001 32.486 32.500 -0.025 0.000 0.719 327 K HN 0.312 nan 8.250 nan 0.000 0.440 328 E N 0.227 120.445 120.200 0.030 0.000 2.118 328 E HA -0.231 4.118 4.350 -0.002 0.000 0.195 328 E C 1.837 178.461 176.600 0.040 0.000 0.992 328 E CA 1.308 57.728 56.400 0.033 0.000 0.804 328 E CB 0.077 29.798 29.700 0.036 0.000 0.741 328 E HN 0.284 nan 8.360 nan 0.000 0.458 329 E N 0.201 120.439 120.200 0.063 0.000 2.047 329 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 329 E C 1.668 178.313 176.600 0.075 0.000 0.987 329 E CA 1.088 57.529 56.400 0.069 0.000 0.799 329 E CB -0.241 29.532 29.700 0.123 0.000 0.752 329 E HN 0.207 nan 8.360 nan 0.000 0.449 330 C N 2.047 121.445 119.300 0.164 0.000 2.511 330 C HA 0.083 4.542 4.460 -0.002 0.000 0.277 330 C C 1.680 176.859 174.990 0.315 0.000 1.451 330 C CA 0.020 59.258 59.018 0.367 0.000 1.735 330 C CB -0.983 26.960 27.740 0.339 0.000 1.704 330 C HN 0.376 nan 8.230 nan 0.000 0.571 331 E N 1.749 122.025 120.200 0.126 0.000 2.409 331 E HA -0.165 4.184 4.350 -0.002 0.000 0.198 331 E C 2.084 178.723 176.600 0.066 0.000 1.024 331 E CA 0.727 57.191 56.400 0.106 0.000 0.861 331 E CB -0.240 29.489 29.700 0.047 0.000 0.788 331 E HN 0.822 nan 8.360 nan 0.000 0.521 332 K N -0.377 119.986 120.400 -0.060 0.000 2.365 332 K HA -0.039 4.280 4.320 -0.002 0.000 0.197 332 K C 1.182 177.643 176.600 -0.231 0.000 1.042 332 K CA 0.533 56.707 56.287 -0.188 0.000 0.987 332 K CB -0.119 32.197 32.500 -0.307 0.000 0.779 332 K HN 0.043 nan 8.250 nan 0.000 0.484 333 Y N 1.281 121.647 120.300 0.110 0.000 2.517 333 Y HA 0.265 4.814 4.550 -0.002 0.000 0.281 333 Y C 1.236 177.147 175.900 0.019 0.000 1.125 333 Y CA 0.413 58.524 58.100 0.019 0.000 1.283 333 Y CB 0.672 39.084 38.460 -0.081 0.000 1.042 333 Y HN 0.341 nan 8.280 nan 0.000 0.547 334 G N -1.046 107.919 108.800 0.274 0.000 2.369 334 G HA2 0.325 4.283 3.960 -0.002 0.000 0.293 334 G HA3 0.325 4.283 3.960 -0.002 0.000 0.293 334 G C -1.263 173.830 174.900 0.322 0.000 1.301 334 G CA -0.723 44.521 45.100 0.241 0.000 0.913 334 G HN 0.066 nan 8.290 nan 0.000 0.540 335 K N -0.125 120.414 120.400 0.232 0.000 2.382 335 K HA 0.592 4.911 4.320 -0.002 0.000 0.286 335 K C 0.449 177.148 176.600 0.166 0.000 1.062 335 K CA 0.180 56.564 56.287 0.162 0.000 1.000 335 K CB 0.516 33.082 32.500 0.110 0.000 0.954 335 K HN 1.538 nan 8.250 nan 0.000 0.470 336 V N 3.663 123.605 119.914 0.045 0.000 2.488 336 V HA 0.311 4.430 4.120 -0.002 0.000 0.277 336 V C 1.813 177.862 176.094 -0.075 0.000 1.046 336 V CA 0.401 62.607 62.300 -0.155 0.000 0.986 336 V CB 0.996 32.684 31.823 -0.225 0.000 0.989 336 V HN 0.994 nan 8.190 nan 0.000 0.475 337 G N 4.946 113.701 108.800 -0.075 0.000 2.417 337 G HA2 0.074 4.033 3.960 -0.002 0.000 0.212 337 G HA3 0.074 4.033 3.960 -0.002 0.000 0.212 337 G C 0.430 175.327 174.900 -0.004 0.000 1.187 337 G CA 0.618 45.714 45.100 -0.006 0.000 0.804 337 G HN 0.710 nan 8.290 nan 0.000 0.534 338 K N -2.320 118.071 120.400 -0.015 0.000 2.615 338 K HA 0.526 4.845 4.320 -0.002 0.000 0.291 338 K C -2.167 174.440 176.600 0.013 0.000 1.017 338 K CA -0.996 55.300 56.287 0.016 0.000 0.882 338 K CB 1.282 33.823 32.500 0.068 0.000 1.522 338 K HN 0.024 nan 8.250 nan 0.000 0.412 339 C N 1.578 120.901 119.300 0.038 0.000 2.498 339 C HA 0.768 5.227 4.460 -0.002 0.000 0.316 339 C C -1.201 173.857 174.990 0.113 0.000 1.209 339 C CA -0.187 58.863 59.018 0.053 0.000 1.518 339 C CB 0.968 28.710 27.740 0.004 0.000 2.147 339 C HN 0.515 nan 8.230 nan 0.000 0.483 340 V N 7.256 127.288 119.914 0.195 0.000 2.577 340 V HA 0.517 4.636 4.120 -0.002 0.000 0.303 340 V C -0.370 175.887 176.094 0.272 0.000 1.042 340 V CA -0.321 62.103 62.300 0.206 0.000 0.872 340 V CB 1.722 33.668 31.823 0.204 0.000 0.998 340 V HN 0.759 nan 8.190 nan 0.000 0.423 341 I N 4.954 125.644 120.570 0.201 0.000 2.378 341 I HA 0.498 4.667 4.170 -0.002 0.000 0.291 341 I C -1.121 175.160 176.117 0.274 0.000 0.992 341 I CA -0.398 61.025 61.300 0.205 0.000 1.154 341 I CB 1.628 39.682 38.000 0.090 0.000 1.315 341 I HN 0.545 nan 8.210 nan 0.000 0.448 342 F N 5.946 125.986 119.950 0.150 0.000 2.518 342 F HA 0.409 4.934 4.527 -0.002 0.000 0.323 342 F C -0.237 175.612 175.800 0.082 0.000 1.129 342 F CA -0.585 57.485 58.000 0.116 0.000 0.920 342 F CB 1.648 40.745 39.000 0.161 0.000 1.160 342 F HN 0.432 nan 8.300 nan 0.000 0.440 343 E N 6.372 126.200 120.200 -0.620 0.000 2.156 343 E HA 0.424 4.773 4.350 -0.002 0.000 0.279 343 E C -0.933 175.204 176.600 -0.773 0.000 0.965 343 E CA -0.597 55.516 56.400 -0.479 0.000 0.789 343 E CB 0.912 30.438 29.700 -0.289 0.000 1.098 343 E HN 0.638 nan 8.360 nan 0.000 0.397 344 I N 7.119 127.459 120.570 -0.383 0.000 2.347 344 I HA 0.187 4.356 4.170 -0.002 0.000 0.294 344 I C -1.980 174.061 176.117 -0.127 0.000 1.090 344 I CA -2.078 59.104 61.300 -0.198 0.000 1.314 344 I CB 0.433 38.451 38.000 0.030 0.000 1.423 344 I HN 0.364 nan 8.210 nan 0.000 0.503 345 P HA 0.019 nan 4.420 nan 0.000 0.262 345 P C 0.947 178.231 177.300 -0.027 0.000 1.182 345 P CA 0.569 63.629 63.100 -0.067 0.000 0.761 345 P CB 0.581 32.255 31.700 -0.043 0.000 0.795 346 G N 1.768 110.553 108.800 -0.025 0.000 2.168 346 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.263 346 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.263 346 G C 0.500 175.399 174.900 -0.003 0.000 0.977 346 G CA 0.088 45.182 45.100 -0.009 0.000 0.659 346 G HN 0.867 nan 8.290 nan 0.000 0.533 347 A N 0.255 123.071 122.820 -0.006 0.000 2.313 347 A HA 0.723 5.042 4.320 -0.002 0.000 0.261 347 A C -1.029 176.555 177.584 -0.001 0.000 1.090 347 A CA -0.605 51.435 52.037 0.004 0.000 0.807 347 A CB 0.112 19.117 19.000 0.009 0.000 1.055 347 A HN 0.228 nan 8.150 nan 0.000 0.492 348 P HA 0.049 nan 4.420 nan 0.000 0.268 348 P C 0.137 177.434 177.300 -0.004 0.000 1.208 348 P CA 0.169 63.269 63.100 0.001 0.000 0.777 348 P CB 0.444 32.147 31.700 0.004 0.000 0.875 349 D N 1.035 121.433 120.400 -0.004 0.000 2.149 349 D HA -0.198 4.441 4.640 -0.002 0.000 0.198 349 D C 1.026 177.322 176.300 -0.007 0.000 0.990 349 D CA 1.476 55.473 54.000 -0.005 0.000 0.839 349 D CB -0.223 40.577 40.800 -0.000 0.000 0.948 349 D HN 0.430 nan 8.370 nan 0.000 0.460 350 D N -0.672 119.724 120.400 -0.006 0.000 2.363 350 D HA -0.090 4.549 4.640 -0.002 0.000 0.226 350 D C 1.060 177.349 176.300 -0.020 0.000 1.020 350 D CA 0.593 54.586 54.000 -0.012 0.000 0.892 350 D CB -0.110 40.683 40.800 -0.012 0.000 0.900 350 D HN 0.321 nan 8.370 nan 0.000 0.531 351 E N -0.482 119.710 120.200 -0.015 0.000 2.508 351 E HA 0.259 4.608 4.350 -0.002 0.000 0.217 351 E C 1.736 178.328 176.600 -0.013 0.000 0.896 351 E CA 0.448 56.840 56.400 -0.012 0.000 1.118 351 E CB 0.529 30.232 29.700 0.005 0.000 1.133 351 E HN 0.295 nan 8.360 nan 0.000 0.526 352 A N 1.383 124.190 122.820 -0.021 0.000 1.898 352 A HA -0.019 4.300 4.320 -0.002 0.000 0.216 352 A C 1.415 178.965 177.584 -0.056 0.000 1.181 352 A CA 0.766 52.781 52.037 -0.036 0.000 0.620 352 A CB -0.044 18.931 19.000 -0.043 0.000 0.819 352 A HN 0.021 nan 8.150 nan 0.000 0.442 353 V N 1.700 121.582 119.914 -0.053 0.000 2.348 353 V HA 0.279 4.398 4.120 -0.002 0.000 0.270 353 V C 0.023 176.073 176.094 -0.073 0.000 1.037 353 V CA -0.395 61.869 62.300 -0.059 0.000 0.872 353 V CB 0.698 32.491 31.823 -0.051 0.000 1.002 353 V HN 0.392 nan 8.190 nan 0.000 0.464 354 R N 5.396 125.866 120.500 -0.049 0.000 2.338 354 R HA 0.641 4.980 4.340 -0.002 0.000 0.317 354 R C -0.932 175.251 176.300 -0.194 0.000 0.968 354 R CA -0.522 55.469 56.100 -0.181 0.000 0.849 354 R CB 1.865 32.080 30.300 -0.142 0.000 1.128 354 R HN 0.593 nan 8.270 nan 0.000 0.448 355 I N 4.202 124.570 120.570 -0.337 0.000 2.362 355 I HA 0.322 4.491 4.170 -0.002 0.000 0.289 355 I C -0.686 175.218 176.117 -0.355 0.000 0.994 355 I CA -0.584 60.591 61.300 -0.208 0.000 1.158 355 I CB 1.019 38.907 38.000 -0.187 0.000 1.315 355 I HN 0.362 nan 8.210 nan 0.000 0.451 356 F N 6.449 126.354 119.950 -0.075 0.000 2.443 356 F HA 0.568 5.095 4.527 -0.001 0.000 0.335 356 F C -0.174 175.525 175.800 -0.168 0.000 1.104 356 F CA -0.657 57.253 58.000 -0.150 0.000 1.013 356 F CB 1.552 40.503 39.000 -0.081 0.000 1.136 356 F HN 0.178 nan 8.300 nan 0.000 0.470 357 L N 2.820 123.984 121.223 -0.097 0.000 2.343 357 L HA 0.370 4.709 4.340 -0.002 0.000 0.278 357 L C -0.426 176.268 176.870 -0.294 0.000 0.996 357 L CA -0.512 54.189 54.840 -0.232 0.000 0.831 357 L CB 1.895 43.745 42.059 -0.348 0.000 1.232 357 L HN 0.601 nan 8.230 nan 0.000 0.413 358 E N 3.457 123.494 120.200 -0.272 0.000 2.089 358 E HA 0.339 4.688 4.350 -0.002 0.000 0.284 358 E C -1.014 175.489 176.600 -0.160 0.000 1.023 358 E CA -0.552 55.747 56.400 -0.168 0.000 0.819 358 E CB 0.694 30.381 29.700 -0.022 0.000 1.076 358 E HN 0.284 nan 8.360 nan 0.000 0.396 359 F N 2.188 122.144 119.950 0.011 0.000 2.370 359 F HA 0.159 4.685 4.527 -0.001 0.000 0.319 359 F C 1.670 177.494 175.800 0.041 0.000 1.129 359 F CA -0.241 57.782 58.000 0.038 0.000 1.109 359 F CB 0.833 39.862 39.000 0.050 0.000 1.262 359 F HN 0.566 nan 8.300 nan 0.000 0.534 360 E N 0.215 120.559 120.200 0.240 0.000 2.208 360 E HA -0.026 4.323 4.350 -0.002 0.000 0.193 360 E C 0.092 176.773 176.600 0.134 0.000 0.988 360 E CA 0.846 57.335 56.400 0.149 0.000 0.828 360 E CB 0.215 29.983 29.700 0.115 0.000 0.763 360 E HN 0.403 nan 8.360 nan 0.000 0.478 361 R N 0.277 120.871 120.500 0.156 0.000 2.621 361 R HA 0.205 4.544 4.340 -0.002 0.000 0.292 361 R C 0.514 176.849 176.300 0.059 0.000 0.969 361 R CA -0.275 55.876 56.100 0.085 0.000 0.887 361 R CB 2.119 32.454 30.300 0.059 0.000 1.180 361 R HN -0.082 nan 8.270 nan 0.000 0.450 362 V N 2.666 122.595 119.914 0.025 0.000 2.626 362 V HA -0.183 3.936 4.120 -0.002 0.000 0.252 362 V C 1.134 177.202 176.094 -0.044 0.000 1.067 362 V CA 2.014 64.309 62.300 -0.008 0.000 1.081 362 V CB -0.074 31.724 31.823 -0.042 0.000 0.686 362 V HN 0.722 nan 8.190 nan 0.000 0.468 363 E N 0.461 120.637 120.200 -0.040 0.000 2.077 363 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 363 E C 2.416 178.958 176.600 -0.096 0.000 0.989 363 E CA 1.698 58.069 56.400 -0.048 0.000 0.800 363 E CB -0.461 29.224 29.700 -0.025 0.000 0.746 363 E HN 0.608 nan 8.360 nan 0.000 0.452 364 S N 0.315 115.929 115.700 -0.143 0.000 2.383 364 S HA -0.180 4.289 4.470 -0.002 0.000 0.229 364 S C 2.024 176.161 174.600 -0.773 0.000 1.030 364 S CA 1.027 59.020 58.200 -0.344 0.000 1.002 364 S CB -0.307 62.731 63.200 -0.270 0.000 0.829 364 S HN 0.426 nan 8.310 nan 0.000 0.467 365 A N 1.255 123.732 122.820 -0.573 0.000 1.897 365 A HA 0.041 4.360 4.320 -0.002 0.000 0.215 365 A C 2.043 179.565 177.584 -0.105 0.000 1.181 365 A CA 0.917 52.704 52.037 -0.417 0.000 0.620 365 A CB -0.621 18.446 19.000 0.112 0.000 0.821 365 A HN 0.459 nan 8.150 nan 0.000 0.443 366 I N -0.190 120.415 120.570 0.059 0.000 2.163 366 I HA -0.320 3.849 4.170 -0.002 0.000 0.243 366 I C 2.493 178.587 176.117 -0.038 0.000 1.085 366 I CA 1.770 63.163 61.300 0.155 0.000 1.347 366 I CB -0.247 37.797 38.000 0.075 0.000 1.044 366 I HN 0.281 nan 8.210 nan 0.000 0.408 367 K N 0.715 121.043 120.400 -0.120 0.000 2.026 367 K HA -0.150 4.169 4.320 -0.002 0.000 0.208 367 K C 2.304 178.714 176.600 -0.317 0.000 1.048 367 K CA 1.527 57.750 56.287 -0.107 0.000 0.929 367 K CB -0.350 32.160 32.500 0.016 0.000 0.713 367 K HN 0.323 nan 8.250 nan 0.000 0.439 368 A N 1.159 123.570 122.820 -0.682 0.000 1.883 368 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 368 A C 2.410 179.597 177.584 -0.661 0.000 1.186 368 A CA 1.665 52.962 52.037 -1.234 0.000 0.624 368 A CB -0.807 17.605 19.000 -0.982 0.000 0.822 368 A HN 0.088 nan 8.150 nan 0.000 0.444 369 V N 0.186 119.813 119.914 -0.477 0.000 2.343 369 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 369 V C 2.771 178.691 176.094 -0.290 0.000 1.051 369 V CA 2.029 64.058 62.300 -0.451 0.000 1.036 369 V CB -0.773 30.584 31.823 -0.776 0.000 0.654 369 V HN 0.638 nan 8.190 nan 0.000 0.451 370 V N -1.071 118.722 119.914 -0.202 0.000 2.427 370 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 370 V C 2.090 178.131 176.094 -0.088 0.000 1.051 370 V CA 2.615 64.851 62.300 -0.108 0.000 1.048 370 V CB -0.674 31.121 31.823 -0.047 0.000 0.666 370 V HN 0.537 nan 8.190 nan 0.000 0.456 371 D N 0.181 120.520 120.400 -0.102 0.000 2.123 371 D HA -0.027 4.612 4.640 -0.002 0.000 0.200 371 D C 1.978 178.266 176.300 -0.021 0.000 0.976 371 D CA 1.662 55.660 54.000 -0.004 0.000 0.831 371 D CB -0.213 40.691 40.800 0.172 0.000 0.974 371 D HN 0.513 nan 8.370 nan 0.000 0.469 372 L N 0.038 121.185 121.223 -0.127 0.000 2.179 372 L HA 0.022 4.361 4.340 -0.002 0.000 0.208 372 L C 1.222 178.029 176.870 -0.105 0.000 1.096 372 L CA 0.152 54.936 54.840 -0.094 0.000 0.779 372 L CB -0.507 41.458 42.059 -0.157 0.000 0.922 372 L HN 0.054 nan 8.230 nan 0.000 0.443 373 N N 0.656 119.274 118.700 -0.137 0.000 2.414 373 N HA -0.019 4.720 4.740 -0.002 0.000 0.268 373 N C 0.985 176.438 175.510 -0.096 0.000 1.286 373 N CA 0.909 53.883 53.050 -0.126 0.000 0.896 373 N CB 0.545 38.953 38.487 -0.131 0.000 1.093 373 N HN 0.370 nan 8.380 nan 0.000 0.480 374 G N 2.830 111.561 108.800 -0.115 0.000 2.199 374 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.254 374 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.254 374 G C 0.411 175.223 174.900 -0.146 0.000 0.982 374 G CA -0.084 44.935 45.100 -0.135 0.000 0.632 374 G HN 0.675 nan 8.290 nan 0.000 0.529 375 R N -0.223 120.233 120.500 -0.073 0.000 2.643 375 R HA 0.450 4.789 4.340 -0.002 0.000 0.270 375 R C -0.238 176.050 176.300 -0.020 0.000 1.061 375 R CA -0.337 55.771 56.100 0.014 0.000 1.107 375 R CB 0.104 30.448 30.300 0.073 0.000 0.999 375 R HN 0.208 nan 8.270 nan 0.000 0.460 376 Y N 2.738 123.083 120.300 0.075 0.000 2.299 376 Y HA 0.209 4.758 4.550 -0.002 0.000 0.326 376 Y C -0.359 175.634 175.900 0.154 0.000 1.164 376 Y CA 0.267 58.417 58.100 0.083 0.000 1.234 376 Y CB 0.921 39.404 38.460 0.038 0.000 1.219 376 Y HN 0.442 nan 8.280 nan 0.000 0.497 377 F N 1.883 121.921 119.950 0.147 0.000 2.612 377 F HA 0.499 5.025 4.527 -0.002 0.000 0.332 377 F C 0.406 176.261 175.800 0.091 0.000 1.167 377 F CA -0.795 57.260 58.000 0.091 0.000 0.970 377 F CB 1.285 40.308 39.000 0.039 0.000 1.234 377 F HN 0.640 nan 8.300 nan 0.000 0.453 378 G N 3.679 112.292 108.800 -0.311 0.000 2.338 378 G HA2 0.086 4.045 3.960 -0.002 0.000 0.296 378 G HA3 0.086 4.045 3.960 -0.002 0.000 0.296 378 G C 1.111 176.014 174.900 0.004 0.000 1.040 378 G CA 0.719 45.700 45.100 -0.199 0.000 1.004 378 G HN 2.228 nan 8.290 nan 0.000 0.509 379 G N -1.617 107.227 108.800 0.073 0.000 2.234 379 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.260 379 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.260 379 G C 0.490 175.574 174.900 0.305 0.000 0.987 379 G CA 1.002 46.182 45.100 0.134 0.000 0.625 379 G HN 1.051 nan 8.290 nan 0.000 0.532 380 R N -0.168 120.498 120.500 0.278 0.000 2.474 380 R HA 0.557 4.896 4.340 -0.002 0.000 0.295 380 R C 0.028 176.317 176.300 -0.018 0.000 0.980 380 R CA -0.729 55.469 56.100 0.163 0.000 0.934 380 R CB 2.116 32.486 30.300 0.115 0.000 1.101 380 R HN 0.060 nan 8.270 nan 0.000 0.469 381 V N 4.257 124.031 119.914 -0.234 0.000 2.415 381 V HA 0.050 4.169 4.120 -0.002 0.000 0.267 381 V C 0.388 176.362 176.094 -0.200 0.000 1.042 381 V CA -0.344 61.694 62.300 -0.437 0.000 1.000 381 V CB 0.931 32.509 31.823 -0.410 0.000 1.015 381 V HN 0.465 nan 8.190 nan 0.000 0.478 382 V N 6.328 126.141 119.914 -0.167 0.000 2.637 382 V HA 0.156 4.275 4.120 -0.002 0.000 0.296 382 V C 0.551 176.567 176.094 -0.131 0.000 1.046 382 V CA -0.399 61.831 62.300 -0.117 0.000 1.066 382 V CB 0.814 32.582 31.823 -0.092 0.000 0.968 382 V HN 0.783 nan 8.190 nan 0.000 0.483 383 K N 4.043 124.369 120.400 -0.123 0.000 2.281 383 K HA 0.683 5.002 4.320 -0.002 0.000 0.272 383 K C -0.282 176.229 176.600 -0.149 0.000 1.048 383 K CA -0.175 56.039 56.287 -0.121 0.000 0.898 383 K CB 1.647 34.088 32.500 -0.097 0.000 1.128 383 K HN 0.798 nan 8.250 nan 0.000 0.460 384 A N 2.311 125.030 122.820 -0.169 0.000 2.324 384 A HA 0.746 5.065 4.320 -0.002 0.000 0.330 384 A C -0.294 177.135 177.584 -0.257 0.000 1.165 384 A CA -0.606 51.297 52.037 -0.224 0.000 0.813 384 A CB 0.558 19.409 19.000 -0.249 0.000 1.197 384 A HN 0.996 nan 8.150 nan 0.000 0.484 385 C N -0.453 118.660 119.300 -0.311 0.000 3.295 385 C HA 0.849 5.308 4.460 -0.002 0.000 0.341 385 C C -1.017 173.749 174.990 -0.375 0.000 1.418 385 C CA -1.213 57.610 59.018 -0.325 0.000 1.240 385 C CB -0.225 27.452 27.740 -0.105 0.000 1.562 385 C HN 0.717 nan 8.230 nan 0.000 0.457 386 F N 0.460 120.425 119.950 0.024 0.000 2.380 386 F HA 0.715 5.241 4.527 -0.002 0.000 0.319 386 F C -0.066 175.832 175.800 0.162 0.000 1.113 386 F CA -0.266 57.771 58.000 0.062 0.000 1.056 386 F CB 0.669 39.683 39.000 0.025 0.000 1.289 386 F HN 0.784 nan 8.300 nan 0.000 0.515 387 Y N 0.677 121.124 120.300 0.245 0.000 2.504 387 Y HA 0.221 4.770 4.550 -0.002 0.000 0.344 387 Y C -0.299 175.693 175.900 0.154 0.000 1.023 387 Y CA -1.346 56.872 58.100 0.197 0.000 1.020 387 Y CB 1.305 39.930 38.460 0.274 0.000 1.282 387 Y HN 0.603 nan 8.280 nan 0.000 0.454 388 N N 5.559 124.165 118.700 -0.157 0.000 2.458 388 N HA -0.030 4.709 4.740 -0.002 0.000 0.258 388 N C 0.760 176.341 175.510 0.118 0.000 1.219 388 N CA 0.221 53.236 53.050 -0.059 0.000 0.902 388 N CB 0.913 39.301 38.487 -0.166 0.000 1.076 388 N HN 1.028 nan 8.380 nan 0.000 0.455 389 L N 3.242 124.534 121.223 0.116 0.000 2.072 389 L HA -0.123 4.216 4.340 -0.002 0.000 0.205 389 L C 1.100 178.083 176.870 0.188 0.000 1.079 389 L CA 1.459 56.406 54.840 0.177 0.000 0.752 389 L CB -0.214 41.912 42.059 0.111 0.000 0.906 389 L HN 0.610 nan 8.230 nan 0.000 0.436 390 D N -0.224 120.235 120.400 0.099 0.000 2.183 390 D HA -0.136 4.503 4.640 -0.002 0.000 0.203 390 D C 2.132 178.466 176.300 0.056 0.000 0.969 390 D CA 0.679 54.716 54.000 0.061 0.000 0.842 390 D CB 0.140 40.954 40.800 0.023 0.000 0.957 390 D HN 0.214 nan 8.370 nan 0.000 0.484 391 K N 0.481 120.926 120.400 0.076 0.000 2.057 391 K HA -0.096 4.223 4.320 -0.002 0.000 0.206 391 K C 2.040 178.734 176.600 0.157 0.000 1.050 391 K CA 0.254 56.593 56.287 0.088 0.000 0.935 391 K CB -0.724 31.802 32.500 0.043 0.000 0.715 391 K HN 0.176 nan 8.250 nan 0.000 0.439 392 F N 2.469 122.489 119.950 0.116 0.000 2.069 392 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 392 F C 2.230 177.966 175.800 -0.107 0.000 1.113 392 F CA 1.594 59.573 58.000 -0.035 0.000 1.214 392 F CB -0.127 38.894 39.000 0.035 0.000 0.978 392 F HN -0.085 nan 8.300 nan 0.000 0.474 393 R N -0.197 120.244 120.500 -0.099 0.000 2.148 393 R HA -0.073 4.266 4.340 -0.002 0.000 0.227 393 R C 1.935 178.113 176.300 -0.204 0.000 1.103 393 R CA 1.498 57.480 56.100 -0.195 0.000 0.983 393 R CB -0.535 29.749 30.300 -0.027 0.000 0.874 393 R HN 0.429 nan 8.270 nan 0.000 0.451 394 V N -1.439 118.388 119.914 -0.147 0.000 3.623 394 V HA 0.178 4.297 4.120 -0.002 0.000 0.271 394 V C 0.760 176.741 176.094 -0.189 0.000 1.248 394 V CA 0.241 62.458 62.300 -0.138 0.000 1.156 394 V CB -0.614 31.161 31.823 -0.081 0.000 0.870 394 V HN 0.289 nan 8.190 nan 0.000 0.453 395 L N -0.147 120.902 121.223 -0.290 0.000 3.717 395 L HA -0.167 4.172 4.340 -0.002 0.000 0.411 395 L C -0.533 176.158 176.870 -0.298 0.000 1.233 395 L CA 0.578 55.199 54.840 -0.365 0.000 0.917 395 L CB -2.057 39.803 42.059 -0.332 0.000 1.902 395 L HN 0.421 nan 8.230 nan 0.000 0.894 396 D N 1.301 121.595 120.400 -0.176 0.000 2.483 396 D HA 0.371 5.010 4.640 -0.002 0.000 0.220 396 D C 1.048 177.340 176.300 -0.013 0.000 1.173 396 D CA -0.009 53.937 54.000 -0.089 0.000 0.964 396 D CB 0.609 41.401 40.800 -0.013 0.000 1.046 396 D HN 0.361 nan 8.370 nan 0.000 0.517 397 L N 0.457 121.557 121.223 -0.205 0.000 2.693 397 L HA 0.272 4.611 4.340 -0.002 0.000 0.235 397 L C 1.391 178.353 176.870 0.155 0.000 1.127 397 L CA 0.011 54.716 54.840 -0.225 0.000 0.914 397 L CB 0.425 42.069 42.059 -0.693 0.000 1.193 397 L HN 0.208 nan 8.230 nan 0.000 0.502 398 A N -0.911 122.015 122.820 0.177 0.000 2.594 398 A HA 0.233 4.552 4.320 -0.002 0.000 0.287 398 A C 0.362 178.088 177.584 0.237 0.000 1.227 398 A CA -0.326 51.868 52.037 0.261 0.000 0.952 398 A CB 0.032 19.177 19.000 0.241 0.000 1.161 398 A HN 0.053 nan 8.150 nan 0.000 0.524 399 E N 1.387 121.767 120.200 0.299 0.000 2.398 399 E HA 0.104 4.453 4.350 -0.002 0.000 0.263 399 E C -0.175 176.540 176.600 0.192 0.000 1.046 399 E CA -0.026 56.492 56.400 0.196 0.000 0.908 399 E CB 0.438 30.203 29.700 0.107 0.000 0.963 399 E HN 0.364 nan 8.360 nan 0.000 0.431 400 Q N 0.928 120.792 119.800 0.106 0.000 2.337 400 Q HA 0.168 4.507 4.340 -0.002 0.000 0.270 400 Q C 0.035 176.079 176.000 0.074 0.000 1.002 400 Q CA 0.066 55.920 55.803 0.086 0.000 0.888 400 Q CB 0.961 29.729 28.738 0.051 0.000 1.222 400 Q HN 0.233 nan 8.270 nan 0.000 0.400 401 V N 0.000 119.965 119.914 0.085 0.000 2.409 401 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 401 V CA 0.000 62.349 62.300 0.081 0.000 1.235 401 V CB 0.000 31.907 31.823 0.140 0.000 1.184 401 V HN 0.000 nan 8.190 nan 0.000 0.556