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 2wv6_1_D DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYEL NKEIKTYTES LAGYREMVII SFANGATFQV DATA SEQUENCE EVPXXXXXXX XXXXLERMKD TLRAAYFTGI KVSKLcVWNN KTPNSIAAIE DATA SEQUENCE LSN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 P HA 0.246 nan 4.420 nan 0.000 0.267 2 P C -0.003 177.293 177.300 -0.006 0.000 1.200 2 P CA 0.108 63.200 63.100 -0.012 0.000 0.772 2 P CB 0.363 32.053 31.700 -0.016 0.000 0.855 3 Q N 0.567 120.364 119.800 -0.005 0.000 2.171 3 Q HA 0.167 4.507 4.340 -0.000 0.000 0.218 3 Q C -0.266 175.732 176.000 -0.003 0.000 0.822 3 Q CA -0.542 55.259 55.803 -0.003 0.000 0.987 3 Q CB 0.042 28.777 28.738 -0.004 0.000 1.144 3 Q HN 0.566 nan 8.270 nan 0.000 0.494 4 N N -0.958 117.740 118.700 -0.003 0.000 3.020 4 N HA 0.178 4.918 4.740 -0.000 0.000 0.248 4 N C -0.269 175.239 175.510 -0.003 0.000 1.480 4 N CA -0.904 52.143 53.050 -0.005 0.000 0.874 4 N CB 0.306 38.788 38.487 -0.009 0.000 1.433 4 N HN 0.022 nan 8.380 nan 0.000 0.530 5 I N -0.543 120.022 120.570 -0.008 0.000 2.546 5 I HA -0.149 4.021 4.170 -0.000 0.000 0.255 5 I C 0.900 177.013 176.117 -0.007 0.000 1.163 5 I CA 1.303 62.599 61.300 -0.008 0.000 1.457 5 I CB -0.082 37.901 38.000 -0.027 0.000 1.092 5 I HN 0.690 nan 8.210 nan 0.000 0.434 6 T N 0.645 115.192 114.554 -0.011 0.000 2.777 6 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 6 T C 1.621 176.320 174.700 -0.003 0.000 1.040 6 T CA 1.577 63.671 62.100 -0.009 0.000 1.141 6 T CB -0.173 68.688 68.868 -0.011 0.000 0.868 6 T HN 0.480 nan 8.240 nan 0.000 0.444 7 E N 0.664 120.862 120.200 -0.004 0.000 2.107 7 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 7 E C 2.232 178.828 176.600 -0.007 0.000 0.982 7 E CA 0.550 56.946 56.400 -0.006 0.000 0.809 7 E CB -0.211 29.484 29.700 -0.009 0.000 0.756 7 E HN 0.377 nan 8.360 nan 0.000 0.459 8 L N 0.483 121.710 121.223 0.006 0.000 2.046 8 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 8 L C 2.667 179.576 176.870 0.066 0.000 1.077 8 L CA 0.772 55.627 54.840 0.025 0.000 0.747 8 L CB -0.301 41.799 42.059 0.067 0.000 0.896 8 L HN 0.341 nan 8.230 nan 0.000 0.432 9 c N -0.796 117.847 118.600 0.072 0.000 2.419 9 c HA -0.124 4.446 4.570 -0.000 0.000 0.281 9 c C 3.058 177.197 174.090 0.082 0.000 1.336 9 c CA 1.177 57.567 56.329 0.101 0.000 1.770 9 c CB -0.691 41.823 42.510 0.006 0.000 1.929 9 c HN 0.503 nan 8.230 nan 0.000 0.509 10 S N 0.476 116.192 115.700 0.026 0.000 2.442 10 S HA -0.120 4.350 4.470 -0.000 0.000 0.236 10 S C 1.594 176.181 174.600 -0.022 0.000 1.007 10 S CA 1.029 59.235 58.200 0.010 0.000 0.965 10 S CB -0.323 62.876 63.200 -0.002 0.000 0.773 10 S HN 0.672 nan 8.310 nan 0.000 0.504 11 E N 0.036 120.166 120.200 -0.117 0.000 2.482 11 E HA 0.058 4.408 4.350 -0.000 0.000 0.196 11 E C -0.417 175.967 176.600 -0.361 0.000 1.047 11 E CA 0.420 56.656 56.400 -0.273 0.000 0.869 11 E CB 0.047 29.489 29.700 -0.429 0.000 0.836 11 E HN 0.598 nan 8.360 nan 0.000 0.520 12 Y N -0.718 119.612 120.300 0.050 0.000 2.496 12 Y HA 0.284 4.833 4.550 -0.000 0.000 0.331 12 Y C 0.440 176.460 175.900 0.200 0.000 1.140 12 Y CA -1.104 57.071 58.100 0.125 0.000 1.166 12 Y CB 0.865 39.313 38.460 -0.021 0.000 1.249 12 Y HN -0.113 nan 8.280 nan 0.000 0.479 13 H N 2.993 122.288 119.070 0.374 0.000 2.580 13 H HA 0.255 4.810 4.556 -0.000 0.000 0.322 13 H C -0.300 175.233 175.328 0.341 0.000 1.082 13 H CA -0.620 55.594 56.048 0.278 0.000 1.383 13 H CB 0.231 30.131 29.762 0.231 0.000 1.450 13 H HN 0.588 nan 8.280 nan 0.000 0.505 14 N N 2.391 120.988 118.700 -0.172 0.000 2.756 14 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 14 N C -0.849 174.704 175.510 0.073 0.000 1.062 14 N CA 1.316 54.309 53.050 -0.096 0.000 0.696 14 N CB -1.435 36.978 38.487 -0.124 0.000 0.946 14 N HN 0.795 nan 8.380 nan 0.000 0.548 15 T N -2.432 112.117 114.554 -0.007 0.000 2.942 15 T HA 0.722 5.072 4.350 -0.000 0.000 0.289 15 T C 0.024 174.686 174.700 -0.063 0.000 1.044 15 T CA -0.884 61.147 62.100 -0.115 0.000 1.023 15 T CB 2.974 71.674 68.868 -0.281 0.000 1.123 15 T HN 0.310 nan 8.240 nan 0.000 0.512 16 Q N 0.725 120.481 119.800 -0.072 0.000 2.456 16 Q HA 0.573 4.913 4.340 -0.000 0.000 0.284 16 Q C -1.382 174.593 176.000 -0.042 0.000 1.061 16 Q CA -1.234 54.546 55.803 -0.039 0.000 0.799 16 Q CB 1.622 30.350 28.738 -0.016 0.000 1.445 16 Q HN 0.552 nan 8.270 nan 0.000 0.411 17 I N 2.274 122.833 120.570 -0.018 0.000 2.474 17 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 17 I C -0.735 175.424 176.117 0.070 0.000 1.048 17 I CA -0.197 61.100 61.300 -0.005 0.000 1.383 17 I CB 0.452 38.446 38.000 -0.010 0.000 1.412 17 I HN 0.714 nan 8.210 nan 0.000 0.531 18 Y N 5.959 126.190 120.300 -0.115 0.000 2.388 18 Y HA 0.301 4.851 4.550 0.001 0.000 0.328 18 Y C 0.126 175.943 175.900 -0.138 0.000 0.963 18 Y CA -0.895 57.139 58.100 -0.111 0.000 1.240 18 Y CB 1.050 39.433 38.460 -0.128 0.000 1.118 18 Y HN 0.645 nan 8.280 nan 0.000 0.484 19 E N 7.567 127.756 120.200 -0.018 0.000 2.089 19 E HA 0.204 4.554 4.350 -0.000 0.000 0.284 19 E C -0.182 176.208 176.600 -0.349 0.000 1.023 19 E CA -0.293 55.998 56.400 -0.182 0.000 0.819 19 E CB 0.731 30.385 29.700 -0.076 0.000 1.076 19 E HN 0.923 nan 8.360 nan 0.000 0.396 20 L N 1.834 122.727 121.223 -0.550 0.000 2.902 20 L HA 0.464 4.804 4.340 -0.000 0.000 0.254 20 L C -0.233 176.434 176.870 -0.339 0.000 1.115 20 L CA -0.383 54.116 54.840 -0.567 0.000 0.947 20 L CB -0.141 41.280 42.059 -1.064 0.000 1.369 20 L HN 0.497 nan 8.230 nan 0.000 0.538 21 N N 1.912 120.449 118.700 -0.272 0.000 2.714 21 N HA -0.174 4.566 4.740 -0.000 0.000 0.253 21 N C -1.154 174.292 175.510 -0.105 0.000 1.024 21 N CA 0.922 53.883 53.050 -0.150 0.000 0.726 21 N CB -0.785 37.641 38.487 -0.101 0.000 0.908 21 N HN 0.587 nan 8.380 nan 0.000 0.542 22 K N 0.434 120.769 120.400 -0.108 0.000 2.512 22 K HA 0.289 4.609 4.320 -0.000 0.000 0.263 22 K C -0.363 176.352 176.600 0.191 0.000 0.966 22 K CA -0.954 55.348 56.287 0.025 0.000 0.851 22 K CB 2.028 34.536 32.500 0.014 0.000 1.395 22 K HN 0.251 nan 8.250 nan 0.000 0.440 23 E N 2.027 122.353 120.200 0.210 0.000 2.319 23 E HA 0.286 4.636 4.350 -0.000 0.000 0.268 23 E C -0.352 176.409 176.600 0.269 0.000 1.050 23 E CA -0.618 55.913 56.400 0.217 0.000 0.878 23 E CB 0.864 30.617 29.700 0.087 0.000 1.066 23 E HN 0.375 nan 8.360 nan 0.000 0.406 24 I N 2.625 123.269 120.570 0.124 0.000 2.556 24 I HA -0.054 4.116 4.170 -0.000 0.000 0.284 24 I C 1.257 177.409 176.117 0.058 0.000 1.114 24 I CA -0.182 61.036 61.300 -0.137 0.000 1.418 24 I CB 0.515 38.507 38.000 -0.013 0.000 1.394 24 I HN 0.469 nan 8.210 nan 0.000 0.552 25 K N 3.620 124.009 120.400 -0.019 0.000 2.242 25 K HA 0.174 4.494 4.320 -0.000 0.000 0.200 25 K C 0.249 176.929 176.600 0.133 0.000 1.050 25 K CA 0.761 57.105 56.287 0.096 0.000 0.981 25 K CB 0.307 32.844 32.500 0.063 0.000 0.795 25 K HN 0.571 nan 8.250 nan 0.000 0.477 26 T N 0.284 114.825 114.554 -0.021 0.000 2.916 26 T HA 0.317 4.667 4.350 -0.000 0.000 0.298 26 T C -1.713 172.841 174.700 -0.244 0.000 1.031 26 T CA -0.597 61.415 62.100 -0.145 0.000 0.993 26 T CB 1.577 70.382 68.868 -0.105 0.000 1.045 26 T HN 0.046 nan 8.240 nan 0.000 0.454 27 Y N 2.013 121.968 120.300 -0.574 0.000 2.326 27 Y HA 0.588 5.138 4.550 0.000 0.000 0.329 27 Y C -0.748 174.965 175.900 -0.312 0.000 0.973 27 Y CA -0.374 57.442 58.100 -0.474 0.000 1.162 27 Y CB 1.393 39.417 38.460 -0.727 0.000 1.147 27 Y HN 0.610 nan 8.280 nan 0.000 0.456 28 T N 6.461 120.627 114.554 -0.647 0.000 2.841 28 T HA 0.433 4.783 4.350 -0.000 0.000 0.283 28 T C -1.306 173.034 174.700 -0.600 0.000 1.000 28 T CA -0.853 60.966 62.100 -0.469 0.000 0.977 28 T CB 1.339 70.049 68.868 -0.263 0.000 0.979 28 T HN 0.715 nan 8.240 nan 0.000 0.446 29 E N 0.751 120.725 120.200 -0.376 0.000 2.292 29 E HA 0.714 5.064 4.350 -0.000 0.000 0.272 29 E C -1.188 175.348 176.600 -0.106 0.000 0.881 29 E CA -0.993 55.264 56.400 -0.238 0.000 0.754 29 E CB 1.734 31.345 29.700 -0.150 0.000 1.201 29 E HN 0.536 nan 8.360 nan 0.000 0.425 30 S N 2.933 118.586 115.700 -0.079 0.000 2.546 30 S HA 0.479 4.949 4.470 -0.000 0.000 0.274 30 S C -0.295 174.285 174.600 -0.034 0.000 1.121 30 S CA -1.054 57.115 58.200 -0.051 0.000 0.887 30 S CB 0.814 63.979 63.200 -0.058 0.000 1.094 30 S HN 0.554 nan 8.310 nan 0.000 0.474 31 L N 2.086 123.293 121.223 -0.027 0.000 2.455 31 L HA 0.580 4.920 4.340 -0.000 0.000 0.272 31 L C 0.575 177.420 176.870 -0.041 0.000 1.174 31 L CA -0.015 54.810 54.840 -0.025 0.000 0.869 31 L CB 0.381 42.427 42.059 -0.023 0.000 1.130 31 L HN 0.989 nan 8.230 nan 0.000 0.474 32 A N 2.331 125.123 122.820 -0.046 0.000 2.479 32 A HA 0.778 5.098 4.320 -0.000 0.000 0.296 32 A C -0.040 177.473 177.584 -0.118 0.000 1.121 32 A CA -0.316 51.675 52.037 -0.078 0.000 0.743 32 A CB 1.321 20.283 19.000 -0.064 0.000 1.323 32 A HN 0.700 nan 8.150 nan 0.000 0.415 33 G N -0.741 107.917 108.800 -0.236 0.000 2.378 33 G HA2 0.428 4.388 3.960 -0.000 0.000 0.255 33 G HA3 0.428 4.388 3.960 -0.000 0.000 0.255 33 G C 0.158 174.805 174.900 -0.422 0.000 1.270 33 G CA 0.824 45.667 45.100 -0.429 0.000 0.876 33 G HN 1.148 nan 8.290 nan 0.000 0.521 34 Y N -0.833 119.468 120.300 0.001 0.000 2.845 34 Y HA -0.284 4.266 4.550 -0.000 0.000 0.477 34 Y C 1.175 177.078 175.900 0.006 0.000 1.293 34 Y CA 1.459 59.561 58.100 0.003 0.000 2.510 34 Y CB -1.648 36.813 38.460 0.001 0.000 0.938 34 Y HN 0.933 nan 8.280 nan 0.000 0.515 35 R N 0.356 120.934 120.500 0.130 0.000 2.739 35 R HA 0.721 5.061 4.340 -0.000 0.000 0.271 35 R C -1.125 175.196 176.300 0.035 0.000 1.010 35 R CA -0.948 55.200 56.100 0.080 0.000 0.897 35 R CB 1.855 32.205 30.300 0.082 0.000 1.236 35 R HN 0.106 nan 8.270 nan 0.000 0.466 36 E N 1.416 121.636 120.200 0.033 0.000 2.249 36 E HA 0.180 4.530 4.350 -0.000 0.000 0.280 36 E C -0.731 175.871 176.600 0.004 0.000 1.016 36 E CA -0.745 55.663 56.400 0.014 0.000 0.830 36 E CB 1.542 31.257 29.700 0.025 0.000 1.081 36 E HN 0.445 nan 8.360 nan 0.000 0.395 37 M N 3.144 122.732 119.600 -0.020 0.000 2.200 37 M HA 0.138 4.618 4.480 -0.000 0.000 0.355 37 M C -1.216 175.045 176.300 -0.066 0.000 1.283 37 M CA -0.140 55.140 55.300 -0.033 0.000 1.124 37 M CB 0.564 33.137 32.600 -0.045 0.000 1.625 37 M HN 0.165 nan 8.290 nan 0.000 0.463 38 V N 7.048 126.926 119.914 -0.060 0.000 2.531 38 V HA 0.531 4.651 4.120 -0.000 0.000 0.301 38 V C -0.567 175.459 176.094 -0.112 0.000 1.034 38 V CA -0.584 61.636 62.300 -0.134 0.000 0.865 38 V CB 1.806 33.599 31.823 -0.050 0.000 0.995 38 V HN 0.754 nan 8.190 nan 0.000 0.424 39 I N 6.182 126.628 120.570 -0.206 0.000 2.498 39 I HA 0.595 4.765 4.170 -0.000 0.000 0.290 39 I C -0.472 175.550 176.117 -0.159 0.000 1.032 39 I CA -0.585 60.641 61.300 -0.123 0.000 1.073 39 I CB 1.978 39.906 38.000 -0.119 0.000 1.251 39 I HN 0.607 nan 8.210 nan 0.000 0.426 40 I N 1.611 122.160 120.570 -0.035 0.000 2.646 40 I HA 0.762 4.932 4.170 -0.000 0.000 0.299 40 I C -0.647 175.430 176.117 -0.067 0.000 1.036 40 I CA -0.306 60.954 61.300 -0.067 0.000 1.074 40 I CB 2.223 40.206 38.000 -0.028 0.000 1.258 40 I HN 0.364 nan 8.210 nan 0.000 0.430 41 S N 3.364 118.952 115.700 -0.187 0.000 2.568 41 S HA 0.730 5.200 4.470 -0.000 0.000 0.293 41 S C -0.873 173.534 174.600 -0.321 0.000 1.089 41 S CA -0.409 57.717 58.200 -0.123 0.000 0.945 41 S CB 1.571 64.741 63.200 -0.050 0.000 1.077 41 S HN 0.494 nan 8.310 nan 0.000 0.485 42 F N 0.486 120.528 119.950 0.153 0.000 2.518 42 F HA 0.588 5.115 4.527 -0.001 0.000 0.338 42 F C 1.507 177.367 175.800 0.100 0.000 1.065 42 F CA -0.909 57.174 58.000 0.138 0.000 1.012 42 F CB 0.653 39.755 39.000 0.170 0.000 1.297 42 F HN 0.690 nan 8.300 nan 0.000 0.489 43 A N 0.780 123.766 122.820 0.277 0.000 2.024 43 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 43 A C 1.739 179.409 177.584 0.142 0.000 1.164 43 A CA 1.978 54.112 52.037 0.163 0.000 0.643 43 A CB -1.036 18.044 19.000 0.133 0.000 0.806 43 A HN 0.762 nan 8.150 nan 0.000 0.451 44 N N -1.144 117.664 118.700 0.180 0.000 2.461 44 N HA 0.194 4.934 4.740 -0.000 0.000 0.188 44 N C 1.068 176.650 175.510 0.120 0.000 1.134 44 N CA 1.287 54.419 53.050 0.137 0.000 0.878 44 N CB -0.386 38.188 38.487 0.146 0.000 0.972 44 N HN 0.811 nan 8.380 nan 0.000 0.456 45 G N -0.940 107.941 108.800 0.135 0.000 2.195 45 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 45 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 45 G C 0.254 175.200 174.900 0.075 0.000 0.984 45 G CA 0.154 45.304 45.100 0.082 0.000 0.633 45 G HN 0.822 nan 8.290 nan 0.000 0.525 46 A N 0.449 123.371 122.820 0.171 0.000 2.524 46 A HA 0.575 4.895 4.320 -0.000 0.000 0.250 46 A C 0.608 178.219 177.584 0.046 0.000 1.078 46 A CA 1.615 53.730 52.037 0.130 0.000 0.761 46 A CB 0.207 19.475 19.000 0.446 0.000 1.012 46 A HN 0.903 nan 8.150 nan 0.000 0.500 47 T N 2.601 116.883 114.554 -0.454 0.000 2.886 47 T HA 0.661 5.011 4.350 -0.000 0.000 0.292 47 T C -0.993 173.183 174.700 -0.874 0.000 1.012 47 T CA -0.018 61.839 62.100 -0.405 0.000 0.982 47 T CB 0.641 69.386 68.868 -0.205 0.000 1.018 47 T HN 0.390 nan 8.240 nan 0.000 0.451 48 F N 1.613 121.637 119.950 0.122 0.000 2.599 48 F HA 0.576 5.103 4.527 0.000 0.000 0.311 48 F C 0.159 175.999 175.800 0.067 0.000 1.076 48 F CA -1.115 56.957 58.000 0.120 0.000 0.937 48 F CB 2.047 41.160 39.000 0.188 0.000 1.282 48 F HN 0.511 nan 8.300 nan 0.000 0.460 49 Q N 0.151 120.094 119.800 0.238 0.000 2.359 49 Q HA 0.854 5.194 4.340 -0.000 0.000 0.275 49 Q C -1.885 174.215 176.000 0.167 0.000 1.082 49 Q CA -1.113 54.774 55.803 0.140 0.000 0.849 49 Q CB 2.452 31.236 28.738 0.077 0.000 1.377 49 Q HN 0.440 nan 8.270 nan 0.000 0.452 50 V N 1.375 121.358 119.914 0.114 0.000 2.313 50 V HA 0.491 4.611 4.120 -0.000 0.000 0.278 50 V C -0.664 175.487 176.094 0.095 0.000 1.017 50 V CA -0.245 62.128 62.300 0.122 0.000 0.823 50 V CB 0.472 32.359 31.823 0.107 0.000 1.010 50 V HN 0.867 nan 8.190 nan 0.000 0.443 51 E N 3.599 123.865 120.200 0.110 0.000 2.451 51 E HA 0.379 4.729 4.350 -0.000 0.000 0.295 51 E C -1.060 175.527 176.600 -0.022 0.000 0.966 51 E CA -0.724 55.702 56.400 0.044 0.000 0.808 51 E CB 2.562 32.273 29.700 0.018 0.000 1.242 51 E HN 0.537 nan 8.360 nan 0.000 0.412 52 V N 2.163 122.029 119.914 -0.079 0.000 2.637 52 V HA 0.557 4.677 4.120 -0.000 0.000 0.296 52 V C -2.154 173.727 176.094 -0.355 0.000 1.046 52 V CA -0.682 61.467 62.300 -0.251 0.000 1.066 52 V CB 0.149 31.901 31.823 -0.118 0.000 0.968 52 V HN 0.572 nan 8.190 nan 0.000 0.483 66 E N 0.614 120.850 120.200 0.060 0.000 2.110 66 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 66 E C 2.048 178.681 176.600 0.055 0.000 0.988 66 E CA 1.907 58.341 56.400 0.057 0.000 0.804 66 E CB -0.199 29.528 29.700 0.046 0.000 0.745 66 E HN 0.398 nan 8.360 nan 0.000 0.458 67 R N -0.170 120.360 120.500 0.051 0.000 2.073 67 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 67 R C 2.401 178.734 176.300 0.054 0.000 1.134 67 R CA 1.927 58.055 56.100 0.045 0.000 0.952 67 R CB -0.296 30.030 30.300 0.043 0.000 0.850 67 R HN 0.352 nan 8.270 nan 0.000 0.433 68 M N 1.084 120.722 119.600 0.063 0.000 2.117 68 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 68 M C 1.641 177.996 176.300 0.092 0.000 1.065 68 M CA 1.860 57.203 55.300 0.071 0.000 1.114 68 M CB -0.021 32.623 32.600 0.073 0.000 1.361 68 M HN 0.009 nan 8.290 nan 0.000 0.408 69 K N 0.045 120.506 120.400 0.101 0.000 2.063 69 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 69 K C 1.705 178.388 176.600 0.138 0.000 1.048 69 K CA 1.718 58.088 56.287 0.137 0.000 0.928 69 K CB -0.464 32.111 32.500 0.123 0.000 0.713 69 K HN 0.396 nan 8.250 nan 0.000 0.442 70 D N 0.022 120.473 120.400 0.085 0.000 2.123 70 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 70 D C 1.898 178.222 176.300 0.039 0.000 0.992 70 D CA 1.372 55.399 54.000 0.046 0.000 0.833 70 D CB -0.406 40.408 40.800 0.023 0.000 0.954 70 D HN 0.147 nan 8.370 nan 0.000 0.455 71 T N 0.876 115.462 114.554 0.054 0.000 2.777 71 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 71 T C 2.200 176.947 174.700 0.077 0.000 1.040 71 T CA 0.526 62.656 62.100 0.051 0.000 1.141 71 T CB -0.200 68.697 68.868 0.049 0.000 0.868 71 T HN 0.110 nan 8.240 nan 0.000 0.444 72 L N 0.451 121.744 121.223 0.117 0.000 2.056 72 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 72 L C 2.837 179.809 176.870 0.169 0.000 1.078 72 L CA 1.204 56.143 54.840 0.165 0.000 0.749 72 L CB -0.475 41.713 42.059 0.215 0.000 0.901 72 L HN 0.154 nan 8.230 nan 0.000 0.433 73 R N 0.513 121.075 120.500 0.103 0.000 2.081 73 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 73 R C 2.349 178.687 176.300 0.064 0.000 1.131 73 R CA 1.465 57.473 56.100 -0.154 0.000 0.960 73 R CB -0.241 29.918 30.300 -0.235 0.000 0.856 73 R HN 0.319 nan 8.270 nan 0.000 0.436 74 A N 0.794 123.628 122.820 0.023 0.000 1.908 74 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 74 A C 2.378 180.015 177.584 0.087 0.000 1.181 74 A CA 1.764 53.815 52.037 0.024 0.000 0.627 74 A CB -0.838 18.151 19.000 -0.018 0.000 0.818 74 A HN 0.560 nan 8.150 nan 0.000 0.445 75 A N -1.499 121.376 122.820 0.091 0.000 1.902 75 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 75 A C 2.134 179.769 177.584 0.084 0.000 1.181 75 A CA 1.716 53.805 52.037 0.086 0.000 0.623 75 A CB -0.813 18.248 19.000 0.102 0.000 0.818 75 A HN 0.758 nan 8.150 nan 0.000 0.443 76 Y N -0.643 119.680 120.300 0.038 0.000 2.114 76 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 76 Y C 1.981 177.866 175.900 -0.025 0.000 1.143 76 Y CA 1.944 60.037 58.100 -0.013 0.000 1.135 76 Y CB -0.675 37.742 38.460 -0.072 0.000 0.980 76 Y HN 0.274 nan 8.280 nan 0.000 0.499 77 F N 0.196 120.013 119.950 -0.221 0.000 2.161 77 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 77 F C 2.551 178.209 175.800 -0.237 0.000 1.089 77 F CA 2.141 59.998 58.000 -0.238 0.000 1.282 77 F CB -0.541 38.403 39.000 -0.094 0.000 1.010 77 F HN 0.245 nan 8.300 nan 0.000 0.485 78 T N -3.911 110.644 114.554 0.001 0.000 3.057 78 T HA 0.320 4.670 4.350 -0.000 0.000 0.254 78 T C 1.661 176.316 174.700 -0.074 0.000 1.094 78 T CA 0.477 62.562 62.100 -0.025 0.000 1.088 78 T CB 0.103 68.974 68.868 0.005 0.000 0.934 78 T HN 0.410 nan 8.240 nan 0.000 0.497 79 G N 1.408 110.133 108.800 -0.125 0.000 2.176 79 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.252 79 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.252 79 G C -0.108 174.773 174.900 -0.032 0.000 1.024 79 G CA -0.094 44.943 45.100 -0.106 0.000 0.755 79 G HN 0.529 nan 8.290 nan 0.000 0.507 80 I N 0.588 121.153 120.570 -0.008 0.000 2.634 80 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 80 I C 1.061 177.202 176.117 0.039 0.000 1.124 80 I CA -0.652 60.657 61.300 0.014 0.000 1.417 80 I CB 0.845 38.856 38.000 0.019 0.000 1.396 80 I HN 0.126 nan 8.210 nan 0.000 0.571 81 K N 4.443 124.861 120.400 0.030 0.000 2.276 81 K HA 0.333 4.652 4.320 -0.000 0.000 0.283 81 K C -0.911 175.712 176.600 0.037 0.000 1.044 81 K CA -0.464 55.846 56.287 0.038 0.000 0.944 81 K CB 0.846 33.352 32.500 0.009 0.000 1.012 81 K HN 0.300 nan 8.250 nan 0.000 0.472 82 V N 3.192 123.146 119.914 0.066 0.000 2.408 82 V HA -0.017 4.103 4.120 -0.000 0.000 0.267 82 V C 1.178 177.218 176.094 -0.090 0.000 1.047 82 V CA 0.141 62.456 62.300 0.025 0.000 0.937 82 V CB 1.064 32.961 31.823 0.124 0.000 0.999 82 V HN 0.915 nan 8.190 nan 0.000 0.472 83 S N 4.942 120.586 115.700 -0.093 0.000 2.341 83 S HA 0.162 4.632 4.470 -0.000 0.000 0.216 83 S C 0.735 175.220 174.600 -0.191 0.000 1.034 83 S CA 0.755 58.881 58.200 -0.124 0.000 0.964 83 S CB 0.184 63.337 63.200 -0.078 0.000 0.882 83 S HN 0.739 nan 8.310 nan 0.000 0.469 84 K N 0.222 120.520 120.400 -0.170 0.000 2.469 84 K HA 0.600 4.920 4.320 -0.000 0.000 0.254 84 K C -1.628 174.856 176.600 -0.194 0.000 0.939 84 K CA -0.537 55.633 56.287 -0.194 0.000 0.812 84 K CB 2.115 34.541 32.500 -0.124 0.000 1.301 84 K HN 0.187 nan 8.250 nan 0.000 0.433 85 L N 1.043 122.128 121.223 -0.229 0.000 2.362 85 L HA 0.518 4.858 4.340 -0.000 0.000 0.271 85 L C -0.787 175.981 176.870 -0.169 0.000 1.002 85 L CA -1.116 53.590 54.840 -0.223 0.000 0.818 85 L CB 2.038 43.875 42.059 -0.370 0.000 1.298 85 L HN 0.690 nan 8.230 nan 0.000 0.420 86 c N 4.350 122.834 118.600 -0.193 0.000 2.264 86 c HA 0.764 5.334 4.570 -0.000 0.000 0.324 86 c C -0.040 173.854 174.090 -0.326 0.000 1.267 86 c CA -0.475 55.720 56.329 -0.223 0.000 1.618 86 c CB -0.016 42.358 42.510 -0.226 0.000 2.278 86 c HN 0.587 nan 8.230 nan 0.000 0.499 87 V N 4.537 124.298 119.914 -0.255 0.000 2.823 87 V HA 0.674 4.794 4.120 -0.000 0.000 0.312 87 V C -0.662 175.331 176.094 -0.169 0.000 1.072 87 V CA -0.859 61.337 62.300 -0.174 0.000 0.937 87 V CB 1.582 33.437 31.823 0.054 0.000 1.013 87 V HN 0.903 nan 8.190 nan 0.000 0.430 88 W N 3.890 125.201 121.300 0.018 0.000 2.356 88 W HA 0.335 4.995 4.660 -0.001 0.000 0.311 88 W C 1.098 177.640 176.519 0.038 0.000 1.328 88 W CA 0.034 57.389 57.345 0.017 0.000 1.251 88 W CB 0.719 30.185 29.460 0.010 0.000 1.280 88 W HN 0.975 nan 8.180 nan 0.000 0.524 89 N N 1.423 120.253 118.700 0.216 0.000 2.230 89 N HA -0.107 4.633 4.740 -0.000 0.000 0.202 89 N C 0.474 176.043 175.510 0.098 0.000 1.119 89 N CA -0.138 52.991 53.050 0.131 0.000 0.851 89 N CB 0.015 38.543 38.487 0.068 0.000 0.990 89 N HN 0.266 nan 8.380 nan 0.000 0.497 90 N N 0.486 119.256 118.700 0.117 0.000 2.268 90 N HA 0.079 4.819 4.740 -0.000 0.000 0.204 90 N C -0.499 175.040 175.510 0.049 0.000 1.124 90 N CA -0.030 53.059 53.050 0.065 0.000 0.838 90 N CB 0.378 38.895 38.487 0.050 0.000 0.994 90 N HN 0.005 nan 8.380 nan 0.000 0.489 91 K N -0.045 120.398 120.400 0.072 0.000 2.324 91 K HA 0.381 4.701 4.320 -0.000 0.000 0.253 91 K C -1.103 175.521 176.600 0.040 0.000 0.932 91 K CA -0.329 55.990 56.287 0.054 0.000 0.799 91 K CB 2.105 34.661 32.500 0.094 0.000 1.154 91 K HN 0.075 nan 8.250 nan 0.000 0.425 92 T N 3.944 118.504 114.554 0.011 0.000 2.864 92 T HA 0.430 4.780 4.350 -0.000 0.000 0.299 92 T C -2.286 172.400 174.700 -0.023 0.000 1.011 92 T CA -1.477 60.615 62.100 -0.013 0.000 0.975 92 T CB 0.708 69.563 68.868 -0.021 0.000 0.962 92 T HN 0.331 nan 8.240 nan 0.000 0.448 93 P HA 0.244 nan 4.420 nan 0.000 0.272 93 P C -0.217 177.090 177.300 0.012 0.000 1.230 93 P CA -0.427 62.633 63.100 -0.067 0.000 0.788 93 P CB 0.591 32.223 31.700 -0.114 0.000 0.949 94 N N -0.265 118.451 118.700 0.027 0.000 2.454 94 N HA 0.102 4.842 4.740 -0.000 0.000 0.254 94 N C 0.216 175.934 175.510 0.347 0.000 1.228 94 N CA 0.050 53.230 53.050 0.217 0.000 0.900 94 N CB 0.303 38.992 38.487 0.337 0.000 1.089 94 N HN 0.358 nan 8.380 nan 0.000 0.449 95 S N 1.435 117.348 115.700 0.355 0.000 2.578 95 S HA 0.432 4.902 4.470 -0.000 0.000 0.283 95 S C -0.232 174.606 174.600 0.397 0.000 1.195 95 S CA -0.764 57.667 58.200 0.386 0.000 1.050 95 S CB 0.484 63.913 63.200 0.381 0.000 1.012 95 S HN 0.306 nan 8.310 nan 0.000 0.511 96 I N 3.697 124.435 120.570 0.281 0.000 2.315 96 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 96 I C 0.946 177.031 176.117 -0.054 0.000 1.006 96 I CA -0.411 60.923 61.300 0.056 0.000 1.265 96 I CB 1.542 39.570 38.000 0.045 0.000 1.387 96 I HN 0.833 nan 8.210 nan 0.000 0.475 97 A N 5.287 127.805 122.820 -0.503 0.000 2.014 97 A HA 0.692 5.012 4.320 -0.000 0.000 0.210 97 A C 0.869 178.159 177.584 -0.489 0.000 1.188 97 A CA 0.739 52.247 52.037 -0.881 0.000 0.731 97 A CB 0.240 18.116 19.000 -1.872 0.000 0.858 97 A HN 0.744 nan 8.150 nan 0.000 0.464 98 A N -1.303 121.323 122.820 -0.324 0.000 2.610 98 A HA 0.694 5.014 4.320 -0.000 0.000 0.291 98 A C -1.323 176.191 177.584 -0.117 0.000 1.086 98 A CA -0.256 51.689 52.037 -0.154 0.000 0.677 98 A CB 0.652 19.596 19.000 -0.094 0.000 1.278 98 A HN 0.691 nan 8.150 nan 0.000 0.414 99 I N -0.082 120.449 120.570 -0.065 0.000 2.769 99 I HA 0.616 4.786 4.170 -0.000 0.000 0.298 99 I C -0.838 175.255 176.117 -0.040 0.000 1.128 99 I CA -0.303 60.963 61.300 -0.057 0.000 1.031 99 I CB 1.953 39.940 38.000 -0.021 0.000 1.235 99 I HN 0.839 nan 8.210 nan 0.000 0.423 100 E N 7.462 127.631 120.200 -0.051 0.000 2.210 100 E HA 0.520 4.870 4.350 -0.000 0.000 0.266 100 E C -1.940 174.639 176.600 -0.034 0.000 0.883 100 E CA -0.703 55.674 56.400 -0.039 0.000 0.761 100 E CB 1.643 31.314 29.700 -0.048 0.000 1.156 100 E HN 0.578 nan 8.360 nan 0.000 0.412 101 L N 3.005 124.217 121.223 -0.018 0.000 2.307 101 L HA 0.601 4.941 4.340 -0.000 0.000 0.284 101 L C -0.174 176.687 176.870 -0.015 0.000 1.023 101 L CA -0.697 54.137 54.840 -0.011 0.000 0.810 101 L CB 1.832 43.894 42.059 0.004 0.000 1.231 101 L HN 0.399 nan 8.230 nan 0.000 0.423 102 S N 1.914 117.602 115.700 -0.019 0.000 2.542 102 S HA 0.876 5.346 4.470 -0.000 0.000 0.276 102 S C -0.758 173.831 174.600 -0.019 0.000 1.148 102 S CA 0.227 58.416 58.200 -0.019 0.000 0.886 102 S CB 1.721 64.905 63.200 -0.026 0.000 1.109 102 S HN 0.926 nan 8.310 nan 0.000 0.458 103 N N 0.000 118.691 118.700 -0.015 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 nan 53.050 nan 0.000 0.885 103 N CB 0.000 nan 38.487 nan 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667