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 3cnu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSEAKELIKK MCDLQNSNEE IQKEMAGWSG VVQYKLDGEE FYVEYKSDGT DATA SEQUENCE CEFKEGVHSS PTFTVVAPPD FWLAVLKGQE DPVSGFMMGK YRIEGNIMEA DATA SEQUENCE QRLAGVIKKF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.092 0.000 1.302 2 S N 0.193 115.892 115.700 -0.002 0.000 2.569 2 S HA 0.061 4.543 4.470 0.020 0.000 0.274 2 S C 0.822 175.414 174.600 -0.013 0.000 1.353 2 S CA 0.340 58.552 58.200 0.020 0.000 1.023 2 S CB 1.155 64.402 63.200 0.077 0.000 0.876 2 S HN 0.913 nan 8.310 nan 0.000 0.540 3 E N 1.739 121.940 120.200 0.002 0.000 2.118 3 E HA -0.166 4.196 4.350 0.020 0.000 0.195 3 E C 2.163 178.753 176.600 -0.018 0.000 0.992 3 E CA 1.287 57.676 56.400 -0.017 0.000 0.804 3 E CB -0.616 29.080 29.700 -0.007 0.000 0.741 3 E HN 0.852 nan 8.360 nan 0.000 0.458 4 A N 1.299 124.140 122.820 0.035 0.000 1.877 4 A HA -0.234 4.098 4.320 0.020 0.000 0.216 4 A C 2.105 179.707 177.584 0.031 0.000 1.186 4 A CA 1.816 53.905 52.037 0.087 0.000 0.620 4 A CB -0.508 18.637 19.000 0.243 0.000 0.822 4 A HN 0.215 nan 8.150 nan 0.000 0.443 5 K N -0.103 120.258 120.400 -0.065 0.000 2.026 5 K HA -0.218 4.114 4.320 0.020 0.000 0.208 5 K C 2.105 178.505 176.600 -0.334 0.000 1.048 5 K CA 1.690 57.737 56.287 -0.399 0.000 0.929 5 K CB -0.238 31.895 32.500 -0.613 0.000 0.713 5 K HN 0.622 nan 8.250 nan 0.000 0.439 6 E N 0.429 120.490 120.200 -0.232 0.000 2.097 6 E HA -0.243 4.118 4.350 0.020 0.000 0.196 6 E C 2.038 178.508 176.600 -0.216 0.000 1.000 6 E CA 1.304 57.565 56.400 -0.231 0.000 0.804 6 E CB -0.108 29.503 29.700 -0.147 0.000 0.740 6 E HN 0.278 nan 8.360 nan 0.000 0.454 7 L N 1.007 122.148 121.223 -0.137 0.000 2.093 7 L HA -0.069 4.282 4.340 0.020 0.000 0.208 7 L C 2.168 178.990 176.870 -0.079 0.000 1.085 7 L CA 1.391 56.173 54.840 -0.096 0.000 0.755 7 L CB -0.366 41.657 42.059 -0.060 0.000 0.904 7 L HN 0.268 nan 8.230 nan 0.000 0.435 8 I N -0.647 119.892 120.570 -0.052 0.000 2.226 8 I HA -0.318 3.864 4.170 0.020 0.000 0.245 8 I C 2.561 178.643 176.117 -0.059 0.000 1.100 8 I CA 1.351 62.679 61.300 0.047 0.000 1.374 8 I CB -0.416 37.690 38.000 0.176 0.000 1.057 8 I HN 0.287 nan 8.210 nan 0.000 0.413 9 K N 1.434 121.584 120.400 -0.418 0.000 2.026 9 K HA -0.213 4.119 4.320 0.020 0.000 0.208 9 K C 2.121 178.491 176.600 -0.384 0.000 1.048 9 K CA 1.523 57.301 56.287 -0.848 0.000 0.929 9 K CB 0.024 31.736 32.500 -1.313 0.000 0.713 9 K HN 0.239 nan 8.250 nan 0.000 0.439 10 K N 0.175 120.420 120.400 -0.258 0.000 2.063 10 K HA -0.146 4.186 4.320 0.020 0.000 0.208 10 K C 2.235 178.787 176.600 -0.080 0.000 1.048 10 K CA 1.913 58.111 56.287 -0.148 0.000 0.928 10 K CB -0.152 32.279 32.500 -0.115 0.000 0.713 10 K HN 0.201 nan 8.250 nan 0.000 0.442 11 M N 0.287 119.861 119.600 -0.043 0.000 2.117 11 M HA -0.215 4.277 4.480 0.020 0.000 0.262 11 M C 2.492 178.820 176.300 0.046 0.000 1.065 11 M CA 1.306 56.619 55.300 0.021 0.000 1.114 11 M CB -0.462 32.179 32.600 0.070 0.000 1.361 11 M HN 0.248 nan 8.290 nan 0.000 0.408 12 C N 0.568 119.891 119.300 0.038 0.000 2.413 12 C HA -0.158 4.314 4.460 0.020 0.000 0.276 12 C C 2.236 177.232 174.990 0.010 0.000 1.248 12 C CA 0.834 59.881 59.018 0.048 0.000 1.742 12 C CB -1.086 26.693 27.740 0.066 0.000 2.017 12 C HN 0.542 nan 8.230 nan 0.000 0.481 13 D N 0.865 121.243 120.400 -0.037 0.000 2.117 13 D HA -0.081 4.571 4.640 0.020 0.000 0.197 13 D C 2.078 178.370 176.300 -0.013 0.000 0.987 13 D CA 1.065 55.042 54.000 -0.038 0.000 0.829 13 D CB -0.449 40.309 40.800 -0.071 0.000 0.961 13 D HN 0.447 nan 8.370 nan 0.000 0.460 14 L N 0.441 121.660 121.223 -0.007 0.000 2.046 14 L HA -0.181 4.171 4.340 0.020 0.000 0.208 14 L C 2.659 179.546 176.870 0.027 0.000 1.077 14 L CA 1.074 55.918 54.840 0.007 0.000 0.747 14 L CB -0.424 41.640 42.059 0.007 0.000 0.896 14 L HN 0.038 nan 8.230 nan 0.000 0.432 15 Q N 0.687 120.516 119.800 0.048 0.000 2.061 15 Q HA -0.246 4.106 4.340 0.020 0.000 0.204 15 Q C 1.780 177.815 176.000 0.059 0.000 0.984 15 Q CA 2.166 58.013 55.803 0.073 0.000 0.846 15 Q CB -0.075 28.736 28.738 0.121 0.000 0.902 15 Q HN 0.571 nan 8.270 nan 0.000 0.421 16 N N -0.536 118.191 118.700 0.043 0.000 2.512 16 N HA -0.080 4.672 4.740 0.020 0.000 0.183 16 N C 1.031 176.555 175.510 0.023 0.000 1.073 16 N CA 0.877 53.947 53.050 0.033 0.000 0.911 16 N CB 0.211 38.711 38.487 0.022 0.000 0.964 16 N HN 0.240 nan 8.380 nan 0.000 0.447 17 S N -1.427 114.284 115.700 0.019 0.000 2.559 17 S HA 0.122 4.604 4.470 0.020 0.000 0.226 17 S C 0.049 174.658 174.600 0.015 0.000 1.000 17 S CA -0.609 57.599 58.200 0.012 0.000 0.948 17 S CB 0.247 63.449 63.200 0.003 0.000 0.870 17 S HN 0.116 nan 8.310 nan 0.000 0.497 18 N N 2.012 120.726 118.700 0.023 0.000 2.573 18 N HA 0.105 4.856 4.740 0.020 0.000 0.262 18 N C 0.643 176.172 175.510 0.031 0.000 1.029 18 N CA -0.059 53.005 53.050 0.024 0.000 0.882 18 N CB 1.614 40.116 38.487 0.024 0.000 1.204 18 N HN 0.296 nan 8.380 nan 0.000 0.519 19 E N 3.268 123.484 120.200 0.026 0.000 2.118 19 E HA -0.253 4.108 4.350 0.020 0.000 0.195 19 E C 0.996 177.615 176.600 0.031 0.000 0.992 19 E CA 1.490 57.907 56.400 0.028 0.000 0.804 19 E CB 0.192 29.905 29.700 0.022 0.000 0.741 19 E HN 0.810 nan 8.360 nan 0.000 0.458 20 E N 0.325 120.541 120.200 0.027 0.000 2.072 20 E HA -0.149 4.212 4.350 0.020 0.000 0.191 20 E C 2.446 179.067 176.600 0.035 0.000 0.985 20 E CA 1.203 57.619 56.400 0.027 0.000 0.801 20 E CB -0.195 29.517 29.700 0.020 0.000 0.750 20 E HN 0.373 nan 8.360 nan 0.000 0.452 21 I N 0.908 121.502 120.570 0.040 0.000 2.226 21 I HA -0.296 3.886 4.170 0.020 0.000 0.245 21 I C 2.646 178.805 176.117 0.070 0.000 1.100 21 I CA 1.315 62.648 61.300 0.054 0.000 1.374 21 I CB -0.342 37.694 38.000 0.060 0.000 1.057 21 I HN 0.222 nan 8.210 nan 0.000 0.413 22 Q N 0.803 120.645 119.800 0.068 0.000 2.096 22 Q HA -0.240 4.112 4.340 0.020 0.000 0.204 22 Q C 2.223 178.267 176.000 0.073 0.000 0.982 22 Q CA 1.560 57.411 55.803 0.079 0.000 0.850 22 Q CB -0.138 28.639 28.738 0.066 0.000 0.901 22 Q HN 0.451 nan 8.270 nan 0.000 0.422 23 K N 0.771 121.204 120.400 0.055 0.000 2.063 23 K HA -0.190 4.142 4.320 0.020 0.000 0.208 23 K C 1.926 178.557 176.600 0.051 0.000 1.048 23 K CA 1.467 57.783 56.287 0.048 0.000 0.928 23 K CB -0.036 32.485 32.500 0.036 0.000 0.713 23 K HN 0.272 nan 8.250 nan 0.000 0.442 24 E N -0.110 120.120 120.200 0.050 0.000 2.204 24 E HA -0.091 4.271 4.350 0.020 0.000 0.194 24 E C 1.815 178.449 176.600 0.057 0.000 0.989 24 E CA 0.751 57.177 56.400 0.044 0.000 0.824 24 E CB 0.122 29.843 29.700 0.035 0.000 0.756 24 E HN 0.223 nan 8.360 nan 0.000 0.477 25 M N 0.189 119.840 119.600 0.086 0.000 2.514 25 M HA 0.161 4.653 4.480 0.020 0.000 0.258 25 M C 0.969 177.361 176.300 0.154 0.000 1.119 25 M CA 0.134 55.508 55.300 0.123 0.000 1.111 25 M CB -0.357 32.346 32.600 0.172 0.000 1.390 25 M HN -0.098 nan 8.290 nan 0.000 0.475 26 A N 0.098 122.991 122.820 0.121 0.000 2.466 26 A HA 0.424 4.756 4.320 0.020 0.000 0.238 26 A C 1.407 179.068 177.584 0.129 0.000 1.074 26 A CA 0.927 53.034 52.037 0.117 0.000 0.774 26 A CB -0.295 18.754 19.000 0.081 0.000 1.015 26 A HN 0.793 nan 8.150 nan 0.000 0.498 27 G N -1.096 107.782 108.800 0.130 0.000 2.195 27 G HA2 -0.219 3.753 3.960 0.020 0.000 0.224 27 G HA3 -0.219 3.753 3.960 0.020 0.000 0.224 27 G C -0.189 174.838 174.900 0.211 0.000 0.990 27 G CA 0.407 45.587 45.100 0.133 0.000 0.639 27 G HN 1.668 nan 8.290 nan 0.000 0.514 28 W N 1.024 122.342 121.300 0.030 0.000 2.819 28 W HA 0.776 5.443 4.660 0.012 0.000 0.337 28 W C -0.498 176.055 176.519 0.056 0.000 1.077 28 W CA -0.510 56.852 57.345 0.029 0.000 1.226 28 W CB 2.148 31.611 29.460 0.004 0.000 1.419 28 W HN 0.339 nan 8.180 nan 0.000 0.502 29 S N 2.813 117.987 115.700 -0.876 0.000 2.538 29 S HA 0.888 5.370 4.470 0.020 0.000 0.288 29 S C -0.554 173.241 174.600 -1.342 0.000 1.108 29 S CA -0.041 57.688 58.200 -0.785 0.000 0.971 29 S CB 1.032 64.005 63.200 -0.379 0.000 1.041 29 S HN 1.081 nan 8.310 nan 0.000 0.483 30 G N 1.425 109.623 108.800 -1.003 0.000 2.466 30 G HA2 0.490 4.462 3.960 0.020 0.000 0.291 30 G HA3 0.490 4.462 3.960 0.020 0.000 0.291 30 G C -2.103 172.611 174.900 -0.309 0.000 1.460 30 G CA -0.421 44.240 45.100 -0.732 0.000 0.791 30 G HN 0.783 nan 8.290 nan 0.000 0.505 31 V N 0.346 120.095 119.914 -0.276 0.000 2.409 31 V HA 0.563 4.694 4.120 0.020 0.000 0.291 31 V C -0.149 175.755 176.094 -0.317 0.000 1.020 31 V CA -0.713 61.414 62.300 -0.287 0.000 0.848 31 V CB 1.521 32.962 31.823 -0.637 0.000 0.990 31 V HN 0.645 nan 8.190 nan 0.000 0.430 32 V N 4.657 124.435 119.914 -0.227 0.000 2.328 32 V HA 0.365 4.497 4.120 0.020 0.000 0.278 32 V C 0.015 175.815 176.094 -0.489 0.000 1.021 32 V CA -0.556 61.404 62.300 -0.566 0.000 0.838 32 V CB 1.432 33.005 31.823 -0.418 0.000 0.999 32 V HN 0.938 nan 8.190 nan 0.000 0.447 33 Q N 4.198 123.669 119.800 -0.547 0.000 2.267 33 Q HA 0.400 4.751 4.340 0.020 0.000 0.255 33 Q C -1.561 174.062 176.000 -0.629 0.000 0.923 33 Q CA 0.079 55.642 55.803 -0.400 0.000 0.925 33 Q CB 0.851 29.426 28.738 -0.272 0.000 1.195 33 Q HN 0.611 nan 8.270 nan 0.000 0.417 34 Y N 2.235 122.247 120.300 -0.480 0.000 2.387 34 Y HA 0.468 5.035 4.550 0.027 0.000 0.336 34 Y C -0.122 175.471 175.900 -0.512 0.000 1.067 34 Y CA -0.660 57.045 58.100 -0.659 0.000 1.114 34 Y CB 1.819 39.514 38.460 -1.276 0.000 1.208 34 Y HN 0.463 nan 8.280 nan 0.000 0.458 35 K N 4.674 124.974 120.400 -0.167 0.000 2.656 35 K HA 0.449 4.781 4.320 0.020 0.000 0.241 35 K C -2.081 174.522 176.600 0.005 0.000 0.967 35 K CA -0.291 55.957 56.287 -0.065 0.000 0.946 35 K CB 0.457 32.934 32.500 -0.038 0.000 1.164 35 K HN 0.728 nan 8.250 nan 0.000 0.459 36 L N 4.288 125.554 121.223 0.071 0.000 2.301 36 L HA 0.283 4.635 4.340 0.020 0.000 0.278 36 L C -0.581 176.370 176.870 0.134 0.000 1.022 36 L CA -0.748 54.170 54.840 0.131 0.000 0.854 36 L CB 1.163 43.351 42.059 0.214 0.000 1.226 36 L HN 0.686 nan 8.230 nan 0.000 0.429 37 D N 3.429 123.895 120.400 0.110 0.000 2.697 37 D HA -0.199 4.453 4.640 0.020 0.000 0.235 37 D C 1.318 177.669 176.300 0.085 0.000 1.167 37 D CA 1.616 55.672 54.000 0.093 0.000 0.656 37 D CB -0.666 40.193 40.800 0.098 0.000 1.025 37 D HN 1.046 nan 8.370 nan 0.000 0.419 38 G N -0.100 108.744 108.800 0.074 0.000 2.245 38 G HA2 -0.412 3.560 3.960 0.020 0.000 0.264 38 G HA3 -0.412 3.560 3.960 0.020 0.000 0.264 38 G C 0.240 175.193 174.900 0.089 0.000 0.985 38 G CA 0.514 45.654 45.100 0.068 0.000 0.625 38 G HN 0.625 nan 8.290 nan 0.000 0.536 39 E N 1.490 121.767 120.200 0.127 0.000 2.328 39 E HA 0.287 4.649 4.350 0.020 0.000 0.265 39 E C -0.262 176.466 176.600 0.214 0.000 1.057 39 E CA 0.023 56.540 56.400 0.194 0.000 0.916 39 E CB 0.201 30.052 29.700 0.252 0.000 0.993 39 E HN 0.383 nan 8.360 nan 0.000 0.446 40 E N 4.904 125.229 120.200 0.208 0.000 2.158 40 E HA 0.349 4.711 4.350 0.020 0.000 0.271 40 E C -0.707 176.040 176.600 0.244 0.000 0.911 40 E CA -0.555 55.921 56.400 0.127 0.000 0.767 40 E CB 1.067 30.821 29.700 0.090 0.000 1.120 40 E HN 0.408 nan 8.360 nan 0.000 0.405 41 F N 0.413 120.399 119.950 0.060 0.000 2.741 41 F HA 0.642 5.186 4.527 0.028 0.000 0.311 41 F C -1.487 174.330 175.800 0.030 0.000 1.149 41 F CA -1.394 56.549 58.000 -0.096 0.000 0.930 41 F CB 0.977 39.790 39.000 -0.312 0.000 1.312 41 F HN 0.353 nan 8.300 nan 0.000 0.450 42 Y N -0.797 119.421 120.300 -0.138 0.000 2.615 42 Y HA 0.869 5.432 4.550 0.022 0.000 0.341 42 Y C -2.199 173.622 175.900 -0.132 0.000 1.089 42 Y CA -1.885 56.140 58.100 -0.125 0.000 1.049 42 Y CB 1.668 40.036 38.460 -0.154 0.000 1.296 42 Y HN 0.585 nan 8.280 nan 0.000 0.470 43 V N 2.041 122.013 119.914 0.097 0.000 2.444 43 V HA 0.312 4.444 4.120 0.020 0.000 0.294 43 V C -0.796 175.218 176.094 -0.134 0.000 1.022 43 V CA -0.955 61.300 62.300 -0.074 0.000 0.850 43 V CB 1.419 33.223 31.823 -0.032 0.000 0.992 43 V HN 0.811 nan 8.190 nan 0.000 0.426 44 E N 4.204 124.317 120.200 -0.145 0.000 2.194 44 E HA 0.372 4.734 4.350 0.020 0.000 0.284 44 E C -1.532 174.905 176.600 -0.271 0.000 1.035 44 E CA -0.311 56.010 56.400 -0.132 0.000 0.836 44 E CB 1.007 30.695 29.700 -0.021 0.000 1.070 44 E HN 0.587 nan 8.360 nan 0.000 0.401 45 Y N 2.311 122.588 120.300 -0.039 0.000 2.335 45 Y HA 0.253 4.814 4.550 0.018 0.000 0.339 45 Y C 0.294 176.129 175.900 -0.109 0.000 0.987 45 Y CA -0.600 57.496 58.100 -0.005 0.000 1.140 45 Y CB 1.150 39.676 38.460 0.110 0.000 1.173 45 Y HN 0.226 nan 8.280 nan 0.000 0.486 46 K N 0.843 121.302 120.400 0.100 0.000 2.118 46 K HA 0.334 4.666 4.320 0.020 0.000 0.254 46 K C 0.861 177.498 176.600 0.061 0.000 0.961 46 K CA -0.587 55.718 56.287 0.029 0.000 0.876 46 K CB 1.619 34.134 32.500 0.025 0.000 1.077 46 K HN 0.522 nan 8.250 nan 0.000 0.440 47 S N 1.493 117.203 115.700 0.017 0.000 2.419 47 S HA -0.150 4.332 4.470 0.020 0.000 0.235 47 S C 1.119 175.759 174.600 0.066 0.000 1.019 47 S CA 1.774 59.998 58.200 0.040 0.000 0.982 47 S CB -0.279 62.927 63.200 0.011 0.000 0.789 47 S HN 0.777 nan 8.310 nan 0.000 0.490 48 D N -0.024 120.410 120.400 0.057 0.000 2.363 48 D HA 0.145 4.797 4.640 0.020 0.000 0.226 48 D C 1.219 177.566 176.300 0.079 0.000 1.020 48 D CA 0.836 54.870 54.000 0.058 0.000 0.892 48 D CB -0.685 40.141 40.800 0.042 0.000 0.900 48 D HN 0.384 nan 8.370 nan 0.000 0.531 49 G N -0.107 108.760 108.800 0.113 0.000 2.176 49 G HA2 -0.269 3.703 3.960 0.020 0.000 0.253 49 G HA3 -0.269 3.703 3.960 0.020 0.000 0.253 49 G C 0.509 175.495 174.900 0.142 0.000 0.979 49 G CA 0.611 45.795 45.100 0.141 0.000 0.641 49 G HN 0.809 nan 8.290 nan 0.000 0.530 50 T N -1.733 112.887 114.554 0.110 0.000 2.862 50 T HA 0.726 5.088 4.350 0.020 0.000 0.276 50 T C 0.691 175.443 174.700 0.087 0.000 0.974 50 T CA 0.161 62.313 62.100 0.088 0.000 0.966 50 T CB 2.213 71.112 68.868 0.052 0.000 1.072 50 T HN 1.781 nan 8.240 nan 0.000 0.538 51 C N -0.623 118.696 119.300 0.032 0.000 3.318 51 C HA 0.855 5.326 4.460 0.020 0.000 0.322 51 C C -1.539 173.419 174.990 -0.053 0.000 1.398 51 C CA -0.929 58.049 59.018 -0.066 0.000 1.339 51 C CB 0.796 28.418 27.740 -0.195 0.000 1.668 51 C HN 1.074 nan 8.230 nan 0.000 0.462 52 E N 0.264 120.409 120.200 -0.090 0.000 2.260 52 E HA 0.415 4.777 4.350 0.020 0.000 0.266 52 E C -1.791 174.785 176.600 -0.040 0.000 0.887 52 E CA -0.167 56.214 56.400 -0.032 0.000 0.777 52 E CB 2.282 31.970 29.700 -0.019 0.000 1.205 52 E HN 0.604 nan 8.360 nan 0.000 0.414 53 F N 4.073 123.942 119.950 -0.135 0.000 2.420 53 F HA 0.315 4.855 4.527 0.022 0.000 0.352 53 F C -0.413 175.258 175.800 -0.214 0.000 1.108 53 F CA -0.133 57.780 58.000 -0.144 0.000 1.162 53 F CB 0.421 39.363 39.000 -0.095 0.000 1.118 53 F HN 0.103 nan 8.300 nan 0.000 0.510 54 K N 5.070 124.975 120.400 -0.825 0.000 2.426 54 K HA 0.298 4.630 4.320 0.020 0.000 0.251 54 K C -0.829 175.288 176.600 -0.805 0.000 0.941 54 K CA -0.920 54.905 56.287 -0.770 0.000 0.808 54 K CB 1.804 33.633 32.500 -1.118 0.000 1.265 54 K HN 0.548 nan 8.250 nan 0.000 0.432 55 E N 0.681 120.680 120.200 -0.334 0.000 2.343 55 E HA 0.443 4.804 4.350 0.020 0.000 0.269 55 E C 0.769 177.369 176.600 0.000 0.000 1.047 55 E CA 0.375 56.710 56.400 -0.108 0.000 0.874 55 E CB 0.957 30.662 29.700 0.008 0.000 1.033 55 E HN 0.782 nan 8.360 nan 0.000 0.409 56 G N 0.949 109.816 108.800 0.110 0.000 2.545 56 G HA2 -0.211 3.761 3.960 0.020 0.000 0.216 56 G HA3 -0.211 3.761 3.960 0.020 0.000 0.216 56 G C -0.906 174.156 174.900 0.269 0.000 1.314 56 G CA -0.382 44.818 45.100 0.167 0.000 0.906 56 G HN 0.430 nan 8.290 nan 0.000 0.563 57 V N 1.666 121.693 119.914 0.187 0.000 2.409 57 V HA 0.526 4.658 4.120 0.020 0.000 0.291 57 V C 0.392 176.420 176.094 -0.110 0.000 1.020 57 V CA -0.754 61.581 62.300 0.058 0.000 0.848 57 V CB 1.483 33.305 31.823 -0.001 0.000 0.990 57 V HN 0.908 nan 8.190 nan 0.000 0.430 58 H N 3.318 122.037 119.070 -0.584 0.000 2.582 58 H HA 0.161 4.728 4.556 0.018 0.000 0.345 58 H C 1.338 176.439 175.328 -0.379 0.000 1.104 58 H CA 0.515 56.093 56.048 -0.783 0.000 1.390 58 H CB 2.027 30.957 29.762 -1.387 0.000 1.461 58 H HN 0.766 nan 8.280 nan 0.000 0.551 59 S N 2.416 117.809 115.700 -0.513 0.000 2.402 59 S HA -0.063 4.419 4.470 0.020 0.000 0.229 59 S C 0.623 175.179 174.600 -0.073 0.000 1.021 59 S CA 0.645 58.697 58.200 -0.246 0.000 0.974 59 S CB 0.236 63.267 63.200 -0.282 0.000 0.800 59 S HN 0.387 nan 8.310 nan 0.000 0.484 60 S N 2.807 118.568 115.700 0.101 0.000 2.440 60 S HA 0.396 4.878 4.470 0.020 0.000 0.142 60 S C -2.761 171.853 174.600 0.023 0.000 1.578 60 S CA -1.119 57.115 58.200 0.057 0.000 1.260 60 S CB 1.314 64.531 63.200 0.028 0.000 1.407 60 S HN 0.431 nan 8.310 nan 0.000 0.392 61 P HA 0.234 nan 4.420 nan 0.000 0.274 61 P C 0.774 177.995 177.300 -0.132 0.000 1.237 61 P CA -0.193 62.780 63.100 -0.211 0.000 0.793 61 P CB 0.596 32.148 31.700 -0.245 0.000 0.977 62 T N 0.651 115.109 114.554 -0.160 0.000 2.684 62 T HA -0.014 4.348 4.350 0.020 0.000 0.267 62 T C 0.716 175.514 174.700 0.164 0.000 1.036 62 T CA 1.608 63.716 62.100 0.013 0.000 1.148 62 T CB -0.594 68.324 68.868 0.082 0.000 0.863 62 T HN 0.677 nan 8.240 nan 0.000 0.436 63 F N -1.258 118.670 119.950 -0.037 0.000 2.713 63 F HA 0.652 5.189 4.527 0.016 0.000 0.311 63 F C -1.315 174.412 175.800 -0.121 0.000 1.141 63 F CA -1.386 56.577 58.000 -0.061 0.000 0.939 63 F CB 1.228 40.202 39.000 -0.044 0.000 1.325 63 F HN -0.407 nan 8.300 nan 0.000 0.453 64 T N 1.806 116.403 114.554 0.072 0.000 2.807 64 T HA 0.594 4.956 4.350 0.020 0.000 0.279 64 T C -1.026 173.689 174.700 0.025 0.000 0.993 64 T CA -0.647 61.404 62.100 -0.083 0.000 0.970 64 T CB 1.771 70.597 68.868 -0.070 0.000 0.950 64 T HN 0.585 nan 8.240 nan 0.000 0.441 65 V N 4.087 123.911 119.914 -0.150 0.000 2.364 65 V HA 0.330 4.462 4.120 0.020 0.000 0.272 65 V C -0.102 175.940 176.094 -0.087 0.000 1.036 65 V CA -0.616 61.624 62.300 -0.098 0.000 0.880 65 V CB 1.231 32.819 31.823 -0.391 0.000 0.991 65 V HN 0.713 nan 8.190 nan 0.000 0.460 66 V N 5.058 125.004 119.914 0.055 0.000 2.293 66 V HA 0.810 4.942 4.120 0.020 0.000 0.275 66 V C 0.315 176.495 176.094 0.142 0.000 1.021 66 V CA -0.231 62.105 62.300 0.060 0.000 0.815 66 V CB 1.013 32.873 31.823 0.062 0.000 1.025 66 V HN 0.955 nan 8.190 nan 0.000 0.448 67 A N 6.893 129.780 122.820 0.111 0.000 2.486 67 A HA 0.951 5.283 4.320 0.020 0.000 0.300 67 A C -3.116 174.614 177.584 0.243 0.000 1.048 67 A CA -1.856 50.323 52.037 0.236 0.000 0.696 67 A CB 2.078 21.202 19.000 0.206 0.000 1.278 67 A HN 0.536 nan 8.150 nan 0.000 0.405 68 P HA 0.180 nan 4.420 nan 0.000 0.267 68 P C -1.908 175.589 177.300 0.329 0.000 1.205 68 P CA -0.979 62.277 63.100 0.260 0.000 0.765 68 P CB 0.435 32.274 31.700 0.232 0.000 0.828 69 P HA -0.185 nan 4.420 nan 0.000 0.218 69 P C 0.748 178.189 177.300 0.235 0.000 1.148 69 P CA 1.554 64.807 63.100 0.256 0.000 0.822 69 P CB 0.108 31.921 31.700 0.188 0.000 0.784 70 D N -1.271 119.252 120.400 0.206 0.000 2.183 70 D HA -0.103 4.548 4.640 0.020 0.000 0.203 70 D C 1.793 178.196 176.300 0.171 0.000 0.969 70 D CA 0.697 54.791 54.000 0.156 0.000 0.842 70 D CB -0.589 40.289 40.800 0.131 0.000 0.957 70 D HN 0.130 nan 8.370 nan 0.000 0.484 71 F N 0.789 120.824 119.950 0.142 0.000 2.113 71 F HA -0.141 4.398 4.527 0.020 0.000 0.297 71 F C 2.259 178.142 175.800 0.139 0.000 1.103 71 F CA 1.275 59.360 58.000 0.142 0.000 1.248 71 F CB -0.326 38.791 39.000 0.195 0.000 0.999 71 F HN 0.013 nan 8.300 nan 0.000 0.475 72 W N 0.507 121.762 121.300 -0.076 0.000 2.363 72 W HA -0.225 4.450 4.660 0.025 0.000 0.296 72 W C 2.137 178.539 176.519 -0.196 0.000 1.212 72 W CA 1.222 58.456 57.345 -0.186 0.000 1.260 72 W CB -0.410 29.061 29.460 0.018 0.000 1.131 72 W HN 0.195 nan 8.180 nan 0.000 0.530 73 L N 1.832 123.018 121.223 -0.060 0.000 2.012 73 L HA -0.147 4.205 4.340 0.020 0.000 0.210 73 L C 2.567 179.290 176.870 -0.244 0.000 1.073 73 L CA 2.955 57.724 54.840 -0.118 0.000 0.748 73 L CB -1.310 40.734 42.059 -0.024 0.000 0.891 73 L HN -0.076 nan 8.230 nan 0.000 0.431 74 A N -1.218 121.442 122.820 -0.267 0.000 1.940 74 A HA -0.165 4.167 4.320 0.020 0.000 0.219 74 A C 2.283 179.609 177.584 -0.430 0.000 1.176 74 A CA 2.048 53.912 52.037 -0.288 0.000 0.631 74 A CB -1.145 17.719 19.000 -0.227 0.000 0.814 74 A HN 0.333 nan 8.150 nan 0.000 0.446 75 V N 0.068 119.544 119.914 -0.730 0.000 2.261 75 V HA -0.277 3.854 4.120 0.020 0.000 0.246 75 V C 2.569 178.291 176.094 -0.621 0.000 1.047 75 V CA 2.079 63.882 62.300 -0.829 0.000 1.015 75 V CB -0.780 30.168 31.823 -1.460 0.000 0.642 75 V HN 0.594 nan 8.190 nan 0.000 0.446 76 L N -0.492 120.352 121.223 -0.631 0.000 2.127 76 L HA -0.211 4.141 4.340 0.020 0.000 0.211 76 L C 2.343 179.074 176.870 -0.232 0.000 1.089 76 L CA 1.643 56.258 54.840 -0.375 0.000 0.757 76 L CB -0.541 41.356 42.059 -0.269 0.000 0.899 76 L HN 0.304 nan 8.230 nan 0.000 0.434 77 K N -0.271 119.996 120.400 -0.221 0.000 2.487 77 K HA 0.111 4.443 4.320 0.020 0.000 0.192 77 K C 1.213 177.730 176.600 -0.138 0.000 1.027 77 K CA 0.572 56.770 56.287 -0.149 0.000 1.054 77 K CB 0.247 32.673 32.500 -0.123 0.000 0.824 77 K HN 0.402 nan 8.250 nan 0.000 0.510 78 G N 1.821 110.516 108.800 -0.176 0.000 2.148 78 G HA2 -0.327 3.645 3.960 0.020 0.000 0.254 78 G HA3 -0.327 3.645 3.960 0.020 0.000 0.254 78 G C 0.614 175.443 174.900 -0.118 0.000 0.981 78 G CA 0.466 45.483 45.100 -0.139 0.000 0.670 78 G HN 0.416 nan 8.290 nan 0.000 0.528 79 Q N -0.627 119.091 119.800 -0.137 0.000 2.269 79 Q HA 0.144 4.495 4.340 0.020 0.000 0.201 79 Q C 0.938 176.882 176.000 -0.093 0.000 0.946 79 Q CA 0.937 56.681 55.803 -0.099 0.000 0.877 79 Q CB 0.234 28.917 28.738 -0.091 0.000 0.963 79 Q HN 0.625 nan 8.270 nan 0.000 0.472 80 E N 0.646 120.746 120.200 -0.168 0.000 2.320 80 E HA 0.254 4.616 4.350 0.020 0.000 0.264 80 E C -1.313 175.202 176.600 -0.143 0.000 0.923 80 E CA -0.574 55.754 56.400 -0.120 0.000 0.796 80 E CB 1.719 31.310 29.700 -0.181 0.000 1.262 80 E HN -0.052 nan 8.360 nan 0.000 0.428 81 D N 0.418 120.810 120.400 -0.012 0.000 2.278 81 D HA 0.299 4.951 4.640 0.020 0.000 0.245 81 D C -2.039 174.331 176.300 0.116 0.000 1.052 81 D CA -2.164 51.842 54.000 0.010 0.000 0.834 81 D CB 1.864 42.692 40.800 0.047 0.000 1.194 81 D HN -0.110 nan 8.370 nan 0.000 0.481 82 P HA -0.118 nan 4.420 nan 0.000 0.219 82 P C 1.228 178.803 177.300 0.459 0.000 1.146 82 P CA 0.477 63.755 63.100 0.298 0.000 0.808 82 P CB 0.327 32.151 31.700 0.206 0.000 0.779 83 V N 0.259 120.330 119.914 0.262 0.000 2.273 83 V HA -0.182 3.950 4.120 0.020 0.000 0.242 83 V C 2.614 178.856 176.094 0.248 0.000 1.035 83 V CA 2.343 64.779 62.300 0.228 0.000 1.013 83 V CB -1.580 30.313 31.823 0.116 0.000 0.652 83 V HN 0.240 nan 8.190 nan 0.000 0.452 84 S N 1.141 116.956 115.700 0.192 0.000 2.382 84 S HA -0.112 4.370 4.470 0.020 0.000 0.228 84 S C 2.111 176.836 174.600 0.209 0.000 1.027 84 S CA 1.513 59.809 58.200 0.161 0.000 0.991 84 S CB -1.041 62.228 63.200 0.115 0.000 0.823 84 S HN 0.545 nan 8.310 nan 0.000 0.469 85 G N 0.686 109.692 108.800 0.343 0.000 2.440 85 G HA2 -0.161 3.811 3.960 0.020 0.000 0.218 85 G HA3 -0.161 3.811 3.960 0.020 0.000 0.218 85 G C 1.202 176.300 174.900 0.330 0.000 1.154 85 G CA 0.853 46.229 45.100 0.461 0.000 0.767 85 G HN 0.529 nan 8.290 nan 0.000 0.552 86 F N 1.093 121.173 119.950 0.218 0.000 2.146 86 F HA 0.061 4.574 4.527 -0.023 0.000 0.298 86 F C 2.796 178.526 175.800 -0.116 0.000 1.096 86 F CA 1.461 59.354 58.000 -0.178 0.000 1.275 86 F CB -0.115 38.757 39.000 -0.213 0.000 1.008 86 F HN 0.057 nan 8.300 nan 0.000 0.480 87 M N -0.599 119.006 119.600 0.009 0.000 2.149 87 M HA -0.277 4.215 4.480 0.020 0.000 0.261 87 M C 2.092 178.306 176.300 -0.144 0.000 1.064 87 M CA 1.782 57.042 55.300 -0.066 0.000 1.102 87 M CB -0.448 32.177 32.600 0.042 0.000 1.369 87 M HN 0.205 nan 8.290 nan 0.000 0.408 88 M N -0.902 118.638 119.600 -0.101 0.000 2.558 88 M HA 0.102 4.594 4.480 0.020 0.000 0.255 88 M C 1.062 177.255 176.300 -0.179 0.000 1.113 88 M CA 0.726 55.963 55.300 -0.105 0.000 1.097 88 M CB 0.077 32.653 32.600 -0.040 0.000 1.426 88 M HN 0.552 nan 8.290 nan 0.000 0.488 89 G N 1.340 109.963 108.800 -0.294 0.000 2.182 89 G HA2 -0.250 3.722 3.960 0.020 0.000 0.248 89 G HA3 -0.250 3.722 3.960 0.020 0.000 0.248 89 G C 0.625 175.377 174.900 -0.246 0.000 1.042 89 G CA 0.201 45.104 45.100 -0.329 0.000 0.775 89 G HN 0.452 nan 8.290 nan 0.000 0.501 90 K N -1.168 119.087 120.400 -0.241 0.000 2.432 90 K HA 0.236 4.568 4.320 0.020 0.000 0.196 90 K C 0.805 177.238 176.600 -0.279 0.000 1.038 90 K CA 1.254 57.304 56.287 -0.394 0.000 0.986 90 K CB 0.088 32.142 32.500 -0.744 0.000 0.782 90 K HN 0.884 nan 8.250 nan 0.000 0.485 91 Y N -1.329 118.871 120.300 -0.166 0.000 2.725 91 Y HA 0.423 4.993 4.550 0.033 0.000 0.333 91 Y C -1.345 174.615 175.900 0.101 0.000 1.242 91 Y CA -1.790 56.338 58.100 0.047 0.000 1.059 91 Y CB 0.843 39.486 38.460 0.305 0.000 1.306 91 Y HN -0.215 nan 8.280 nan 0.000 0.454 92 R N 1.243 121.821 120.500 0.130 0.000 2.888 92 R HA 0.879 5.231 4.340 0.020 0.000 0.264 92 R C -1.980 174.443 176.300 0.206 0.000 1.045 92 R CA -1.018 55.127 56.100 0.075 0.000 0.962 92 R CB 2.572 32.887 30.300 0.026 0.000 1.210 92 R HN 0.803 nan 8.270 nan 0.000 0.479 93 I N 0.709 121.401 120.570 0.204 0.000 2.533 93 I HA 0.295 4.477 4.170 0.020 0.000 0.290 93 I C -0.791 175.383 176.117 0.095 0.000 1.056 93 I CA -0.739 60.642 61.300 0.135 0.000 1.057 93 I CB 2.589 40.559 38.000 -0.050 0.000 1.240 93 I HN 0.595 nan 8.210 nan 0.000 0.423 94 E N 4.301 124.557 120.200 0.095 0.000 2.176 94 E HA 0.718 5.079 4.350 0.020 0.000 0.267 94 E C -0.387 176.268 176.600 0.092 0.000 0.893 94 E CA -0.752 55.690 56.400 0.069 0.000 0.761 94 E CB 2.284 32.012 29.700 0.046 0.000 1.133 94 E HN 0.857 nan 8.360 nan 0.000 0.409 95 G N 2.244 111.083 108.800 0.065 0.000 2.697 95 G HA2 -0.131 3.841 3.960 0.020 0.000 0.684 95 G HA3 -0.131 3.841 3.960 0.020 0.000 0.684 95 G C -0.592 174.341 174.900 0.056 0.000 1.274 95 G CA -0.916 44.228 45.100 0.075 0.000 0.806 95 G HN 0.625 nan 8.290 nan 0.000 0.644 96 N N 0.303 119.029 118.700 0.044 0.000 2.240 96 N HA 0.185 4.936 4.740 0.020 0.000 0.240 96 N C 1.728 177.262 175.510 0.041 0.000 1.277 96 N CA -0.404 52.661 53.050 0.025 0.000 0.873 96 N CB 0.691 39.185 38.487 0.010 0.000 1.222 96 N HN 0.460 nan 8.380 nan 0.000 0.507 97 I N 0.917 121.525 120.570 0.063 0.000 2.361 97 I HA -0.115 4.067 4.170 0.020 0.000 0.251 97 I C 1.988 178.153 176.117 0.080 0.000 1.133 97 I CA 1.169 62.505 61.300 0.060 0.000 1.413 97 I CB 0.053 38.084 38.000 0.051 0.000 1.073 97 I HN 0.292 nan 8.210 nan 0.000 0.424 98 M N -0.247 119.425 119.600 0.120 0.000 2.149 98 M HA -0.260 4.232 4.480 0.020 0.000 0.261 98 M C 1.940 178.292 176.300 0.087 0.000 1.064 98 M CA 1.810 57.201 55.300 0.151 0.000 1.102 98 M CB -0.071 32.650 32.600 0.201 0.000 1.369 98 M HN 0.119 nan 8.290 nan 0.000 0.408 99 E N 0.393 120.619 120.200 0.042 0.000 2.072 99 E HA -0.104 4.257 4.350 0.020 0.000 0.191 99 E C 1.948 178.568 176.600 0.033 0.000 0.985 99 E CA 1.578 57.991 56.400 0.023 0.000 0.801 99 E CB -0.471 29.229 29.700 0.001 0.000 0.750 99 E HN 0.595 nan 8.360 nan 0.000 0.452 100 A N 0.785 123.626 122.820 0.035 0.000 1.883 100 A HA -0.323 4.009 4.320 0.020 0.000 0.217 100 A C 2.104 179.712 177.584 0.041 0.000 1.186 100 A CA 1.938 53.994 52.037 0.033 0.000 0.624 100 A CB -0.639 18.378 19.000 0.029 0.000 0.822 100 A HN 0.246 nan 8.150 nan 0.000 0.444 101 Q N -1.354 118.479 119.800 0.054 0.000 2.084 101 Q HA -0.216 4.136 4.340 0.020 0.000 0.202 101 Q C 2.357 178.398 176.000 0.067 0.000 0.978 101 Q CA 1.754 57.593 55.803 0.062 0.000 0.844 101 Q CB -0.175 28.611 28.738 0.080 0.000 0.898 101 Q HN 0.608 nan 8.270 nan 0.000 0.426 102 R N 0.986 121.528 120.500 0.070 0.000 2.073 102 R HA -0.130 4.222 4.340 0.020 0.000 0.234 102 R C 1.914 178.247 176.300 0.055 0.000 1.134 102 R CA 1.422 57.559 56.100 0.062 0.000 0.952 102 R CB -0.584 29.745 30.300 0.048 0.000 0.850 102 R HN 0.230 nan 8.270 nan 0.000 0.433 103 L N -0.050 121.200 121.223 0.046 0.000 2.042 103 L HA -0.147 4.205 4.340 0.020 0.000 0.210 103 L C 2.569 179.472 176.870 0.054 0.000 1.076 103 L CA 1.524 56.391 54.840 0.044 0.000 0.749 103 L CB -0.694 41.383 42.059 0.030 0.000 0.893 103 L HN 0.368 nan 8.230 nan 0.000 0.432 104 A N 0.280 123.129 122.820 0.050 0.000 1.877 104 A HA -0.116 4.216 4.320 0.020 0.000 0.216 104 A C 2.437 180.056 177.584 0.059 0.000 1.186 104 A CA 1.714 53.781 52.037 0.049 0.000 0.620 104 A CB -1.340 17.683 19.000 0.039 0.000 0.822 104 A HN 0.434 nan 8.150 nan 0.000 0.443 105 G N -0.406 108.429 108.800 0.058 0.000 2.446 105 G HA2 -0.157 3.815 3.960 0.020 0.000 0.217 105 G HA3 -0.157 3.815 3.960 0.020 0.000 0.217 105 G C 1.529 176.471 174.900 0.070 0.000 1.168 105 G CA 1.401 46.535 45.100 0.057 0.000 0.771 105 G HN 0.330 nan 8.290 nan 0.000 0.551 106 V N 1.401 121.373 119.914 0.096 0.000 2.255 106 V HA -0.166 3.966 4.120 0.020 0.000 0.247 106 V C 2.778 179.033 176.094 0.267 0.000 1.051 106 V CA 1.367 63.765 62.300 0.163 0.000 1.018 106 V CB -0.411 31.508 31.823 0.161 0.000 0.641 106 V HN 0.249 nan 8.190 nan 0.000 0.445 107 I N 0.122 120.814 120.570 0.204 0.000 2.286 107 I HA -0.194 3.988 4.170 0.020 0.000 0.248 107 I C 2.358 178.600 176.117 0.208 0.000 1.115 107 I CA 1.297 62.734 61.300 0.228 0.000 1.392 107 I CB -1.331 36.734 38.000 0.108 0.000 1.065 107 I HN 0.378 nan 8.210 nan 0.000 0.418 108 K N 1.391 121.861 120.400 0.117 0.000 2.074 108 K HA -0.234 4.098 4.320 0.020 0.000 0.209 108 K C 2.001 178.619 176.600 0.030 0.000 1.048 108 K CA 1.741 58.066 56.287 0.064 0.000 0.926 108 K CB -0.012 32.510 32.500 0.037 0.000 0.713 108 K HN 0.219 nan 8.250 nan 0.000 0.444 109 K N -0.564 119.823 120.400 -0.022 0.000 2.283 109 K HA -0.049 4.283 4.320 0.020 0.000 0.202 109 K C 0.336 176.705 176.600 -0.386 0.000 1.048 109 K CA 0.692 56.846 56.287 -0.220 0.000 0.948 109 K CB -0.022 32.282 32.500 -0.325 0.000 0.742 109 K HN 0.029 nan 8.250 nan 0.000 0.458 110 F N 0.000 119.954 119.950 0.007 0.000 2.286 110 F HA 0.000 4.538 4.527 0.019 0.000 0.279 110 F CA 0.000 58.003 58.000 0.006 0.000 1.383 110 F CB 0.000 39.003 39.000 0.005 0.000 1.145 110 F HN 0.000 nan 8.300 nan 0.000 0.574