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 3dzw_1_B DATA FIRST_RESID 1 DATA SEQUENCE DNILYSGETL SPGEFLNNGR YVFIMQEDcN LVLYDVDKPI WATNTGGLDR DATA SEQUENCE RcHLSMQSDG NLVVYSPRNN PIWASNTGGE NGNYVCVLQK DRNVVIYGTA DATA SEQUENCE RWATGTNIH 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.334 176.300 0.056 0.000 2.045 1 D CA 0.000 54.019 54.000 0.031 0.000 0.868 1 D CB 0.000 40.806 40.800 0.010 0.000 0.688 2 N N 0.753 119.484 118.700 0.051 0.000 2.236 2 N HA 0.142 4.882 4.740 -0.000 0.000 0.196 2 N C -0.117 175.391 175.510 -0.004 0.000 1.114 2 N CA 0.193 53.272 53.050 0.048 0.000 0.859 2 N CB 0.994 39.510 38.487 0.048 0.000 0.982 2 N HN 0.447 nan 8.380 nan 0.000 0.493 3 I N 0.625 121.168 120.570 -0.046 0.000 2.582 3 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 3 I C -1.384 174.635 176.117 -0.164 0.000 1.066 3 I CA -1.209 59.980 61.300 -0.186 0.000 1.053 3 I CB 2.624 40.346 38.000 -0.463 0.000 1.241 3 I HN -0.149 nan 8.210 nan 0.000 0.421 4 L N 7.081 128.222 121.223 -0.137 0.000 2.295 4 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 4 L C -1.077 175.765 176.870 -0.046 0.000 1.018 4 L CA -0.128 54.709 54.840 -0.006 0.000 0.841 4 L CB 0.345 42.457 42.059 0.089 0.000 1.218 4 L HN 0.280 nan 8.230 nan 0.000 0.424 5 Y N 1.762 122.113 120.300 0.084 0.000 2.326 5 Y HA 0.338 4.888 4.550 0.000 0.000 0.333 5 Y C 1.220 177.184 175.900 0.107 0.000 1.240 5 Y CA 0.049 58.204 58.100 0.091 0.000 1.365 5 Y CB 0.827 39.324 38.460 0.062 0.000 1.289 5 Y HN 0.711 nan 8.280 nan 0.000 0.548 6 S N 0.532 116.408 115.700 0.293 0.000 2.537 6 S HA 0.386 4.856 4.470 -0.000 0.000 0.286 6 S C 1.079 175.796 174.600 0.194 0.000 1.299 6 S CA -0.022 58.319 58.200 0.236 0.000 1.067 6 S CB 0.435 63.811 63.200 0.294 0.000 0.864 6 S HN 1.375 nan 8.310 nan 0.000 0.494 7 G N 1.872 110.765 108.800 0.155 0.000 2.195 7 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.224 7 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.224 7 G C -0.261 174.702 174.900 0.106 0.000 0.990 7 G CA 0.028 45.198 45.100 0.116 0.000 0.639 7 G HN 0.770 nan 8.290 nan 0.000 0.514 8 E N 0.322 120.603 120.200 0.135 0.000 2.232 8 E HA 0.686 5.036 4.350 -0.000 0.000 0.264 8 E C 0.109 176.787 176.600 0.130 0.000 0.973 8 E CA -0.112 56.361 56.400 0.121 0.000 0.849 8 E CB 1.768 31.557 29.700 0.148 0.000 1.198 8 E HN 0.400 nan 8.360 nan 0.000 0.407 9 T N -1.733 112.887 114.554 0.110 0.000 2.896 9 T HA 0.571 4.921 4.350 -0.000 0.000 0.297 9 T C -0.780 173.986 174.700 0.111 0.000 1.108 9 T CA -0.896 61.287 62.100 0.139 0.000 1.004 9 T CB 0.657 69.602 68.868 0.129 0.000 1.159 9 T HN 0.245 nan 8.240 nan 0.000 0.499 10 L N 2.391 123.696 121.223 0.136 0.000 2.298 10 L HA 0.511 4.851 4.340 -0.000 0.000 0.284 10 L C 0.367 177.309 176.870 0.120 0.000 1.013 10 L CA -0.782 54.118 54.840 0.099 0.000 0.824 10 L CB 1.762 43.872 42.059 0.086 0.000 1.221 10 L HN 0.776 nan 8.230 nan 0.000 0.418 11 S N 3.593 119.343 115.700 0.083 0.000 2.645 11 S HA 0.327 4.796 4.470 -0.000 0.000 0.266 11 S C -2.364 172.290 174.600 0.090 0.000 1.258 11 S CA -1.075 57.177 58.200 0.087 0.000 0.990 11 S CB 0.563 63.788 63.200 0.043 0.000 0.967 11 S HN 0.391 nan 8.310 nan 0.000 0.556 12 P HA 0.150 nan 4.420 nan 0.000 0.260 12 P C 0.834 178.180 177.300 0.076 0.000 1.185 12 P CA 1.195 64.340 63.100 0.074 0.000 0.763 12 P CB -0.096 31.642 31.700 0.064 0.000 0.776 13 G N 2.084 110.935 108.800 0.086 0.000 2.217 13 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 13 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 13 G C 0.147 175.175 174.900 0.213 0.000 0.990 13 G CA -0.277 44.892 45.100 0.116 0.000 0.627 13 G HN 0.532 nan 8.290 nan 0.000 0.522 14 E N -0.306 119.997 120.200 0.171 0.000 2.371 14 E HA 0.633 4.983 4.350 -0.000 0.000 0.257 14 E C 0.096 176.846 176.600 0.250 0.000 1.134 14 E CA 0.152 56.647 56.400 0.158 0.000 0.919 14 E CB 0.620 30.337 29.700 0.028 0.000 1.025 14 E HN 0.726 nan 8.360 nan 0.000 0.438 15 F N -1.706 118.277 119.950 0.056 0.000 2.773 15 F HA 0.505 5.032 4.527 -0.000 0.000 0.314 15 F C -1.920 173.950 175.800 0.116 0.000 1.160 15 F CA -1.255 56.791 58.000 0.077 0.000 0.920 15 F CB 0.708 39.756 39.000 0.080 0.000 1.323 15 F HN 0.147 nan 8.300 nan 0.000 0.457 16 L N 2.621 124.070 121.223 0.376 0.000 2.334 16 L HA 0.575 4.915 4.340 -0.000 0.000 0.273 16 L C -0.946 176.192 176.870 0.448 0.000 1.013 16 L CA -0.913 54.103 54.840 0.293 0.000 0.816 16 L CB 1.945 44.172 42.059 0.280 0.000 1.278 16 L HN 0.857 nan 8.230 nan 0.000 0.431 17 N N 1.255 120.158 118.700 0.339 0.000 2.329 17 N HA 0.365 5.105 4.740 -0.000 0.000 0.282 17 N C -1.707 173.925 175.510 0.204 0.000 1.198 17 N CA -0.657 52.584 53.050 0.318 0.000 0.790 17 N CB 2.630 41.342 38.487 0.376 0.000 1.579 17 N HN 0.465 nan 8.380 nan 0.000 0.475 18 N N 0.179 118.989 118.700 0.182 0.000 2.699 18 N HA 0.320 5.060 4.740 -0.000 0.000 0.271 18 N C 0.468 175.997 175.510 0.032 0.000 1.216 18 N CA 0.950 54.078 53.050 0.130 0.000 0.844 18 N CB 0.988 39.581 38.487 0.176 0.000 1.462 18 N HN 1.064 nan 8.380 nan 0.000 0.555 19 G N 3.856 112.640 108.800 -0.027 0.000 2.596 19 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.304 19 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.304 19 G C 0.669 175.456 174.900 -0.188 0.000 1.189 19 G CA 0.644 45.663 45.100 -0.135 0.000 0.986 19 G HN 0.761 nan 8.290 nan 0.000 0.548 20 R N 0.303 120.563 120.500 -0.400 0.000 2.310 20 R HA 0.292 4.632 4.340 -0.000 0.000 0.202 20 R C -0.088 176.098 176.300 -0.190 0.000 0.933 20 R CA 0.379 56.294 56.100 -0.308 0.000 1.054 20 R CB -0.023 30.093 30.300 -0.306 0.000 0.985 20 R HN 0.442 nan 8.270 nan 0.000 0.489 21 Y N 0.405 120.746 120.300 0.069 0.000 2.342 21 Y HA 0.510 5.060 4.550 0.000 0.000 0.334 21 Y C 0.037 176.017 175.900 0.134 0.000 1.067 21 Y CA -1.719 56.440 58.100 0.099 0.000 1.128 21 Y CB 1.815 40.322 38.460 0.078 0.000 1.200 21 Y HN -0.299 nan 8.280 nan 0.000 0.464 22 V N 4.235 124.358 119.914 0.347 0.000 2.577 22 V HA 0.327 4.447 4.120 -0.000 0.000 0.303 22 V C -1.408 174.935 176.094 0.415 0.000 1.042 22 V CA -0.972 61.513 62.300 0.308 0.000 0.872 22 V CB 2.024 33.926 31.823 0.131 0.000 0.998 22 V HN 0.557 nan 8.190 nan 0.000 0.423 23 F N 6.442 126.529 119.950 0.228 0.000 2.366 23 F HA 0.692 5.219 4.527 0.000 0.000 0.366 23 F C -0.567 175.366 175.800 0.223 0.000 1.096 23 F CA -0.795 57.310 58.000 0.175 0.000 1.060 23 F CB 0.932 39.995 39.000 0.105 0.000 1.282 23 F HN 0.450 nan 8.300 nan 0.000 0.450 24 I N 7.072 127.632 120.570 -0.016 0.000 2.509 24 I HA 0.400 4.570 4.170 -0.000 0.000 0.293 24 I C -0.985 175.059 176.117 -0.121 0.000 1.020 24 I CA -1.214 60.100 61.300 0.023 0.000 1.088 24 I CB 1.715 39.794 38.000 0.131 0.000 1.267 24 I HN 0.609 nan 8.210 nan 0.000 0.430 25 M N 7.523 127.084 119.600 -0.065 0.000 2.497 25 M HA 0.292 4.772 4.480 -0.000 0.000 0.336 25 M C -0.541 175.759 176.300 -0.000 0.000 1.378 25 M CA 0.249 55.509 55.300 -0.068 0.000 1.375 25 M CB -0.083 32.504 32.600 -0.021 0.000 1.337 25 M HN 0.488 nan 8.290 nan 0.000 0.461 26 Q N 2.102 121.894 119.800 -0.013 0.000 2.394 26 Q HA 0.047 4.387 4.340 -0.000 0.000 0.248 26 Q C 0.579 176.588 176.000 0.014 0.000 0.992 26 Q CA 0.029 55.841 55.803 0.015 0.000 0.888 26 Q CB 0.706 29.454 28.738 0.018 0.000 1.257 26 Q HN 0.647 nan 8.270 nan 0.000 0.462 27 E N 1.029 121.242 120.200 0.022 0.000 2.265 27 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 27 E C 0.604 177.212 176.600 0.013 0.000 0.996 27 E CA 1.065 57.478 56.400 0.022 0.000 0.832 27 E CB 0.090 29.804 29.700 0.022 0.000 0.756 27 E HN 0.582 nan 8.360 nan 0.000 0.491 28 D N -0.341 120.062 120.400 0.004 0.000 2.324 28 D HA -0.062 4.578 4.640 -0.000 0.000 0.235 28 D C 0.677 176.968 176.300 -0.016 0.000 1.095 28 D CA -0.168 53.829 54.000 -0.004 0.000 0.871 28 D CB -0.198 40.598 40.800 -0.007 0.000 0.906 28 D HN 0.126 nan 8.370 nan 0.000 0.522 29 c N -0.346 118.245 118.600 -0.015 0.000 4.400 29 c HA -0.229 4.341 4.570 -0.000 0.000 0.275 29 c C 0.030 174.079 174.090 -0.069 0.000 1.391 29 c CA 0.435 56.747 56.329 -0.028 0.000 1.816 29 c CB -2.812 39.689 42.510 -0.016 0.000 1.404 29 c HN 0.609 nan 8.230 nan 0.000 0.754 30 N N 0.664 119.315 118.700 -0.082 0.000 2.419 30 N HA 0.590 5.330 4.740 -0.000 0.000 0.277 30 N C -0.793 174.615 175.510 -0.169 0.000 1.006 30 N CA -0.325 52.642 53.050 -0.138 0.000 0.923 30 N CB 1.060 39.473 38.487 -0.123 0.000 1.140 30 N HN 0.497 nan 8.380 nan 0.000 0.488 31 L N 5.124 126.191 121.223 -0.260 0.000 2.261 31 L HA 0.524 4.864 4.340 -0.000 0.000 0.289 31 L C -1.245 175.450 176.870 -0.291 0.000 1.059 31 L CA -0.353 54.298 54.840 -0.316 0.000 0.816 31 L CB 0.612 42.441 42.059 -0.383 0.000 1.191 31 L HN 0.269 nan 8.230 nan 0.000 0.431 32 V N 5.563 125.326 119.914 -0.251 0.000 2.735 32 V HA 0.471 4.591 4.120 -0.000 0.000 0.310 32 V C -0.706 175.346 176.094 -0.070 0.000 1.061 32 V CA -0.821 61.358 62.300 -0.202 0.000 0.913 32 V CB 1.905 33.493 31.823 -0.391 0.000 1.005 32 V HN 0.632 nan 8.190 nan 0.000 0.428 33 L N 4.444 125.721 121.223 0.090 0.000 2.272 33 L HA 0.625 4.965 4.340 -0.000 0.000 0.289 33 L C -1.273 175.576 176.870 -0.036 0.000 1.032 33 L CA 0.059 55.037 54.840 0.229 0.000 0.810 33 L CB 0.609 42.855 42.059 0.310 0.000 1.205 33 L HN 0.556 nan 8.230 nan 0.000 0.422 34 Y N 2.648 123.054 120.300 0.176 0.000 2.409 34 Y HA 0.429 4.979 4.550 0.000 0.000 0.339 34 Y C -0.163 175.847 175.900 0.183 0.000 1.033 34 Y CA -0.645 57.534 58.100 0.132 0.000 1.094 34 Y CB 1.622 40.132 38.460 0.082 0.000 1.210 34 Y HN 0.522 nan 8.280 nan 0.000 0.456 35 D N 2.833 123.437 120.400 0.340 0.000 2.477 35 D HA 0.435 5.075 4.640 -0.000 0.000 0.239 35 D C 0.386 176.829 176.300 0.238 0.000 1.102 35 D CA 0.150 54.361 54.000 0.353 0.000 0.901 35 D CB 0.347 41.318 40.800 0.285 0.000 1.026 35 D HN 0.477 nan 8.370 nan 0.000 0.515 36 V N 3.281 123.302 119.914 0.179 0.000 0.687 36 V HA -0.407 3.713 4.120 -0.000 0.000 0.092 36 V C 1.438 177.566 176.094 0.057 0.000 0.833 36 V CA 2.103 64.446 62.300 0.072 0.000 3.109 36 V CB -1.081 30.767 31.823 0.042 0.000 0.222 36 V HN 0.778 nan 8.190 nan 0.000 0.151 37 D N 1.168 121.599 120.400 0.051 0.000 2.363 37 D HA 0.117 4.757 4.640 -0.000 0.000 0.214 37 D C 0.319 176.706 176.300 0.146 0.000 1.093 37 D CA 0.177 54.191 54.000 0.024 0.000 0.837 37 D CB 0.100 40.896 40.800 -0.007 0.000 0.948 37 D HN 0.722 nan 8.370 nan 0.000 0.507 38 K N 2.167 122.698 120.400 0.218 0.000 2.265 38 K HA 0.361 4.681 4.320 -0.000 0.000 0.267 38 K C -2.660 174.089 176.600 0.249 0.000 0.994 38 K CA -1.910 54.504 56.287 0.212 0.000 0.860 38 K CB 2.142 34.718 32.500 0.127 0.000 1.099 38 K HN -0.013 nan 8.250 nan 0.000 0.448 39 P HA 0.090 nan 4.420 nan 0.000 0.281 39 P C 0.122 177.388 177.300 -0.056 0.000 1.252 39 P CA -0.158 62.855 63.100 -0.146 0.000 0.778 39 P CB 0.562 32.128 31.700 -0.222 0.000 0.895 40 I N -1.075 119.471 120.570 -0.041 0.000 4.288 40 I HA 0.520 4.690 4.170 -0.000 0.000 0.331 40 I C -0.223 175.965 176.117 0.118 0.000 1.322 40 I CA -0.174 61.147 61.300 0.034 0.000 1.149 40 I CB 0.319 38.344 38.000 0.042 0.000 1.112 40 I HN 0.235 nan 8.210 nan 0.000 0.403 41 W N 1.604 122.827 121.300 -0.128 0.000 3.419 41 W HA 0.687 5.347 4.660 -0.000 0.000 0.298 41 W C -1.953 174.477 176.519 -0.148 0.000 1.260 41 W CA -0.255 57.027 57.345 -0.104 0.000 1.199 41 W CB 1.588 31.008 29.460 -0.065 0.000 1.349 41 W HN 0.081 nan 8.180 nan 0.000 0.557 42 A N 1.611 123.853 122.820 -0.963 0.000 2.612 42 A HA 0.517 4.837 4.320 -0.000 0.000 0.293 42 A C 0.326 177.056 177.584 -1.423 0.000 1.075 42 A CA -0.004 51.462 52.037 -0.952 0.000 0.680 42 A CB 1.087 19.784 19.000 -0.506 0.000 1.279 42 A HN 0.980 nan 8.150 nan 0.000 0.411 43 T N -0.943 112.964 114.554 -1.078 0.000 3.055 43 T HA 0.043 4.393 4.350 -0.000 0.000 0.265 43 T C 0.520 174.929 174.700 -0.485 0.000 1.111 43 T CA 0.907 62.437 62.100 -0.950 0.000 1.118 43 T CB -0.442 67.833 68.868 -0.989 0.000 0.909 43 T HN 1.037 nan 8.240 nan 0.000 0.501 44 N N 1.356 119.812 118.700 -0.407 0.000 2.758 44 N HA -0.126 4.614 4.740 -0.000 0.000 0.248 44 N C 0.341 175.758 175.510 -0.155 0.000 1.076 44 N CA 1.335 54.239 53.050 -0.243 0.000 0.696 44 N CB -2.081 36.282 38.487 -0.207 0.000 0.979 44 N HN 0.844 nan 8.380 nan 0.000 0.550 45 T N -3.712 110.746 114.554 -0.160 0.000 3.228 45 T HA 0.393 4.743 4.350 -0.000 0.000 0.278 45 T C 0.906 175.558 174.700 -0.079 0.000 1.014 45 T CA 0.055 62.098 62.100 -0.094 0.000 0.904 45 T CB 0.519 69.341 68.868 -0.077 0.000 1.110 45 T HN 0.378 nan 8.240 nan 0.000 0.541 46 G N -0.339 108.409 108.800 -0.087 0.000 2.380 46 G HA2 0.466 4.426 3.960 -0.000 0.000 0.262 46 G HA3 0.466 4.426 3.960 -0.000 0.000 0.262 46 G C 1.089 175.963 174.900 -0.042 0.000 1.243 46 G CA -0.017 45.046 45.100 -0.062 0.000 0.865 46 G HN 1.069 nan 8.290 nan 0.000 0.513 47 G N 1.269 110.052 108.800 -0.028 0.000 2.234 47 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.235 47 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.235 47 G C 1.389 176.281 174.900 -0.014 0.000 0.997 47 G CA 0.472 45.561 45.100 -0.019 0.000 0.623 47 G HN 0.644 nan 8.290 nan 0.000 0.514 48 L N -0.436 120.778 121.223 -0.016 0.000 2.046 48 L HA 0.231 4.571 4.340 -0.000 0.000 0.208 48 L C 1.239 178.109 176.870 -0.000 0.000 1.077 48 L CA 1.874 56.709 54.840 -0.008 0.000 0.747 48 L CB -0.193 41.861 42.059 -0.009 0.000 0.896 48 L HN 0.430 nan 8.230 nan 0.000 0.432 49 D N -2.556 117.844 120.400 0.001 0.000 2.779 49 D HA 0.290 4.930 4.640 -0.000 0.000 0.331 49 D C -1.154 175.152 176.300 0.010 0.000 1.331 49 D CA -0.615 53.391 54.000 0.009 0.000 0.866 49 D CB 1.518 42.328 40.800 0.018 0.000 1.409 49 D HN -0.278 nan 8.370 nan 0.000 0.486 50 R N 0.887 121.398 120.500 0.018 0.000 2.711 50 R HA 0.556 4.896 4.340 -0.000 0.000 0.284 50 R C -0.204 176.117 176.300 0.034 0.000 0.968 50 R CA -0.551 55.562 56.100 0.021 0.000 0.924 50 R CB 1.283 31.594 30.300 0.020 0.000 1.162 50 R HN 0.554 nan 8.270 nan 0.000 0.465 51 R N -0.049 120.474 120.500 0.037 0.000 3.152 51 R HA -0.155 4.185 4.340 -0.000 0.000 0.252 51 R C -0.586 175.764 176.300 0.084 0.000 0.930 51 R CA 0.348 56.482 56.100 0.056 0.000 0.642 51 R CB -2.271 28.062 30.300 0.054 0.000 1.205 51 R HN 0.590 nan 8.270 nan 0.000 0.452 52 c N 1.098 119.742 118.600 0.074 0.000 2.335 52 c HA 0.549 5.119 4.570 -0.000 0.000 0.363 52 c C 0.897 175.064 174.090 0.129 0.000 1.198 52 c CA -0.597 55.780 56.329 0.080 0.000 2.279 52 c CB 1.107 43.630 42.510 0.021 0.000 2.334 52 c HN 0.619 nan 8.230 nan 0.000 0.559 53 H N 0.543 119.674 119.070 0.102 0.000 2.747 53 H HA 0.726 5.282 4.556 0.000 0.000 0.371 53 H C -1.767 173.647 175.328 0.144 0.000 1.161 53 H CA -0.899 55.212 56.048 0.104 0.000 1.167 53 H CB 1.387 31.208 29.762 0.098 0.000 1.732 53 H HN 0.511 nan 8.280 nan 0.000 0.544 54 L N 1.955 123.296 121.223 0.196 0.000 2.295 54 L HA 0.424 4.764 4.340 -0.000 0.000 0.285 54 L C -0.380 176.654 176.870 0.274 0.000 1.035 54 L CA -0.082 54.855 54.840 0.163 0.000 0.806 54 L CB 1.692 43.813 42.059 0.104 0.000 1.214 54 L HN 0.714 nan 8.230 nan 0.000 0.426 55 S N 5.294 121.164 115.700 0.284 0.000 2.561 55 S HA 0.590 5.060 4.470 -0.000 0.000 0.303 55 S C -0.680 174.053 174.600 0.222 0.000 1.110 55 S CA -0.716 57.663 58.200 0.299 0.000 1.034 55 S CB 0.904 64.353 63.200 0.414 0.000 1.010 55 S HN 0.677 nan 8.310 nan 0.000 0.482 56 M N 5.307 125.018 119.600 0.184 0.000 2.094 56 M HA 0.397 4.877 4.480 -0.000 0.000 0.348 56 M C -0.350 176.029 176.300 0.132 0.000 1.267 56 M CA 0.140 55.526 55.300 0.143 0.000 1.125 56 M CB 0.399 33.085 32.600 0.143 0.000 1.527 56 M HN 0.666 nan 8.290 nan 0.000 0.447 57 Q N 1.935 121.790 119.800 0.093 0.000 2.312 57 Q HA 0.310 4.650 4.340 -0.000 0.000 0.236 57 Q C 0.751 176.791 176.000 0.068 0.000 0.965 57 Q CA -0.416 55.437 55.803 0.085 0.000 0.894 57 Q CB 0.935 29.718 28.738 0.075 0.000 1.225 57 Q HN 0.750 nan 8.270 nan 0.000 0.478 58 S N 1.157 116.923 115.700 0.110 0.000 2.515 58 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 58 S C 0.822 175.532 174.600 0.184 0.000 0.987 58 S CA 1.070 59.378 58.200 0.179 0.000 0.936 58 S CB -0.113 63.172 63.200 0.143 0.000 0.766 58 S HN 0.675 nan 8.310 nan 0.000 0.528 59 D N 0.133 120.556 120.400 0.038 0.000 2.339 59 D HA 0.193 4.833 4.640 -0.000 0.000 0.217 59 D C 1.264 177.388 176.300 -0.293 0.000 1.050 59 D CA 0.713 54.709 54.000 -0.007 0.000 0.856 59 D CB -0.437 40.362 40.800 -0.000 0.000 0.922 59 D HN 0.337 nan 8.370 nan 0.000 0.518 60 G N 0.164 108.541 108.800 -0.704 0.000 2.175 60 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 60 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 60 G C 0.017 174.599 174.900 -0.530 0.000 0.982 60 G CA -0.040 44.260 45.100 -1.335 0.000 0.641 60 G HN 0.548 nan 8.290 nan 0.000 0.527 61 N N 0.146 118.680 118.700 -0.275 0.000 2.455 61 N HA 0.577 5.317 4.740 -0.000 0.000 0.280 61 N C -0.363 175.110 175.510 -0.063 0.000 1.055 61 N CA -0.600 52.358 53.050 -0.154 0.000 0.961 61 N CB 1.195 39.614 38.487 -0.114 0.000 1.121 61 N HN 0.287 nan 8.380 nan 0.000 0.476 62 L N 4.691 125.903 121.223 -0.019 0.000 2.257 62 L HA 0.536 4.876 4.340 -0.000 0.000 0.290 62 L C -1.261 175.693 176.870 0.141 0.000 1.044 62 L CA -0.416 54.494 54.840 0.117 0.000 0.810 62 L CB 0.830 43.019 42.059 0.216 0.000 1.193 62 L HN 0.269 nan 8.230 nan 0.000 0.425 63 V N 5.336 125.323 119.914 0.121 0.000 2.789 63 V HA 0.491 4.611 4.120 -0.000 0.000 0.311 63 V C -0.506 175.563 176.094 -0.041 0.000 1.073 63 V CA -0.868 61.416 62.300 -0.026 0.000 0.921 63 V CB 2.117 33.747 31.823 -0.323 0.000 1.009 63 V HN 0.392 nan 8.190 nan 0.000 0.426 64 V N 4.502 124.398 119.914 -0.029 0.000 2.364 64 V HA 0.428 4.548 4.120 -0.000 0.000 0.272 64 V C -0.895 175.031 176.094 -0.279 0.000 1.036 64 V CA -0.449 61.809 62.300 -0.069 0.000 0.880 64 V CB 0.816 32.667 31.823 0.046 0.000 0.991 64 V HN 0.722 nan 8.190 nan 0.000 0.460 65 Y N 2.584 122.734 120.300 -0.250 0.000 2.387 65 Y HA 0.493 5.043 4.550 0.000 0.000 0.336 65 Y C 0.981 176.771 175.900 -0.183 0.000 1.067 65 Y CA -0.377 57.568 58.100 -0.257 0.000 1.114 65 Y CB 1.928 40.139 38.460 -0.415 0.000 1.208 65 Y HN 0.727 nan 8.280 nan 0.000 0.458 66 S N 2.133 117.895 115.700 0.103 0.000 2.634 66 S HA 0.261 4.731 4.470 -0.000 0.000 0.261 66 S C -2.053 172.618 174.600 0.119 0.000 1.271 66 S CA -1.108 57.141 58.200 0.082 0.000 0.985 66 S CB 1.089 64.330 63.200 0.068 0.000 0.968 66 S HN 0.446 nan 8.310 nan 0.000 0.568 67 P HA 0.005 nan 4.420 nan 0.000 0.222 67 P C 0.694 178.047 177.300 0.089 0.000 1.147 67 P CA 0.990 64.151 63.100 0.101 0.000 0.790 67 P CB -0.008 31.734 31.700 0.069 0.000 0.780 68 R N -0.804 119.744 120.500 0.081 0.000 2.356 68 R HA 0.153 4.493 4.340 -0.000 0.000 0.234 68 R C -0.045 176.304 176.300 0.082 0.000 0.929 68 R CA -0.138 56.003 56.100 0.068 0.000 1.084 68 R CB -0.598 29.735 30.300 0.054 0.000 1.105 68 R HN 0.054 nan 8.270 nan 0.000 0.515 69 N N 0.959 119.729 118.700 0.116 0.000 2.754 69 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 69 N C -1.312 174.329 175.510 0.218 0.000 1.093 69 N CA 0.967 54.085 53.050 0.114 0.000 0.699 69 N CB -1.769 36.722 38.487 0.006 0.000 1.016 69 N HN 0.471 nan 8.380 nan 0.000 0.552 70 N N 0.829 119.675 118.700 0.243 0.000 2.372 70 N HA 0.381 5.121 4.740 -0.000 0.000 0.291 70 N C -2.621 172.995 175.510 0.177 0.000 1.024 70 N CA -1.475 51.699 53.050 0.207 0.000 0.873 70 N CB 1.749 40.297 38.487 0.101 0.000 1.206 70 N HN -0.050 nan 8.380 nan 0.000 0.486 71 P HA 0.068 nan 4.420 nan 0.000 0.271 71 P C 0.131 177.367 177.300 -0.106 0.000 1.216 71 P CA 0.052 63.007 63.100 -0.242 0.000 0.771 71 P CB 0.695 32.209 31.700 -0.310 0.000 0.864 72 I N -1.822 118.694 120.570 -0.090 0.000 4.240 72 I HA 0.545 4.715 4.170 -0.000 0.000 0.331 72 I C -0.404 175.772 176.117 0.098 0.000 1.381 72 I CA -0.268 61.033 61.300 0.001 0.000 1.136 72 I CB 0.298 38.307 38.000 0.015 0.000 1.137 72 I HN 0.250 nan 8.210 nan 0.000 0.411 73 W N 1.623 122.836 121.300 -0.146 0.000 3.645 73 W HA 0.676 5.336 4.660 -0.000 0.000 0.285 73 W C -2.103 174.344 176.519 -0.120 0.000 1.266 73 W CA -0.292 56.992 57.345 -0.103 0.000 1.212 73 W CB 1.349 30.767 29.460 -0.070 0.000 1.306 73 W HN 0.072 nan 8.180 nan 0.000 0.552 74 A N 2.109 124.321 122.820 -1.013 0.000 2.604 74 A HA 0.517 4.837 4.320 -0.000 0.000 0.295 74 A C 0.289 177.027 177.584 -1.410 0.000 1.067 74 A CA -0.026 51.443 52.037 -0.947 0.000 0.683 74 A CB 1.217 19.940 19.000 -0.463 0.000 1.281 74 A HN 1.169 nan 8.150 nan 0.000 0.407 75 S N 1.109 116.272 115.700 -0.895 0.000 2.522 75 S HA -0.021 4.449 4.470 -0.000 0.000 0.227 75 S C 0.530 174.933 174.600 -0.328 0.000 0.986 75 S CA 0.837 58.724 58.200 -0.520 0.000 0.929 75 S CB -0.416 62.700 63.200 -0.141 0.000 0.769 75 S HN 1.082 nan 8.310 nan 0.000 0.529 76 N N 1.200 119.711 118.700 -0.314 0.000 2.754 76 N HA -0.114 4.626 4.740 -0.000 0.000 0.248 76 N C 0.131 175.553 175.510 -0.146 0.000 1.093 76 N CA 1.376 54.301 53.050 -0.208 0.000 0.699 76 N CB -2.212 36.160 38.487 -0.191 0.000 1.016 76 N HN 0.862 nan 8.380 nan 0.000 0.552 77 T N -3.555 110.910 114.554 -0.148 0.000 3.266 77 T HA 0.413 4.763 4.350 -0.000 0.000 0.278 77 T C 0.921 175.536 174.700 -0.141 0.000 1.010 77 T CA 0.021 62.046 62.100 -0.124 0.000 0.909 77 T CB 0.458 69.252 68.868 -0.124 0.000 1.122 77 T HN 0.379 nan 8.240 nan 0.000 0.536 78 G N -0.396 108.332 108.800 -0.120 0.000 2.442 78 G HA2 0.557 4.517 3.960 -0.000 0.000 0.249 78 G HA3 0.557 4.517 3.960 -0.000 0.000 0.249 78 G C 0.243 175.109 174.900 -0.057 0.000 1.263 78 G CA 0.053 45.091 45.100 -0.103 0.000 0.846 78 G HN 0.692 nan 8.290 nan 0.000 0.555 79 G N 0.885 109.667 108.800 -0.029 0.000 2.795 79 G HA2 0.477 4.437 3.960 -0.000 0.000 0.127 79 G HA3 0.477 4.437 3.960 -0.000 0.000 0.127 79 G C -0.320 174.624 174.900 0.073 0.000 1.203 79 G CA -0.163 44.955 45.100 0.030 0.000 1.145 79 G HN 0.876 nan 8.290 nan 0.000 0.580 80 E N 0.248 120.520 120.200 0.121 0.000 2.398 80 E HA 0.211 4.561 4.350 -0.000 0.000 0.263 80 E C -0.077 176.636 176.600 0.189 0.000 1.046 80 E CA -0.297 56.179 56.400 0.127 0.000 0.908 80 E CB 0.830 30.595 29.700 0.107 0.000 0.963 80 E HN 0.422 nan 8.360 nan 0.000 0.431 81 N N 1.156 119.938 118.700 0.137 0.000 2.497 81 N HA 0.351 5.091 4.740 -0.000 0.000 0.268 81 N C -0.337 175.262 175.510 0.149 0.000 1.171 81 N CA 0.699 53.842 53.050 0.155 0.000 0.948 81 N CB 0.774 39.318 38.487 0.095 0.000 1.069 81 N HN 0.671 nan 8.380 nan 0.000 0.460 82 G N 1.943 110.863 108.800 0.199 0.000 2.474 82 G HA2 0.152 4.112 3.960 -0.000 0.000 0.234 82 G HA3 0.152 4.112 3.960 -0.000 0.000 0.234 82 G C -1.768 173.156 174.900 0.040 0.000 1.204 82 G CA -0.653 44.471 45.100 0.041 0.000 0.939 82 G HN 0.571 nan 8.290 nan 0.000 0.491 83 N N 0.122 118.722 118.700 -0.166 0.000 2.372 83 N HA 0.661 5.401 4.740 -0.000 0.000 0.285 83 N C -1.722 173.642 175.510 -0.242 0.000 1.008 83 N CA -0.112 52.901 53.050 -0.062 0.000 0.880 83 N CB 2.044 40.516 38.487 -0.025 0.000 1.239 83 N HN 0.410 nan 8.380 nan 0.000 0.484 84 Y N -0.589 119.775 120.300 0.106 0.000 2.634 84 Y HA 0.594 5.144 4.550 -0.000 0.000 0.340 84 Y C 0.116 176.079 175.900 0.104 0.000 1.058 84 Y CA -1.070 57.092 58.100 0.103 0.000 1.081 84 Y CB 1.667 40.177 38.460 0.083 0.000 1.295 84 Y HN 0.201 nan 8.280 nan 0.000 0.487 85 V N -1.560 118.506 119.914 0.253 0.000 2.808 85 V HA 0.618 4.738 4.120 -0.000 0.000 0.308 85 V C -1.205 174.943 176.094 0.091 0.000 1.099 85 V CA -1.198 61.153 62.300 0.086 0.000 0.920 85 V CB 1.165 32.969 31.823 -0.032 0.000 1.014 85 V HN 0.957 nan 8.190 nan 0.000 0.425 86 C N 5.306 124.612 119.300 0.011 0.000 2.264 86 C HA 0.842 5.302 4.460 -0.000 0.000 0.324 86 C C -0.152 174.809 174.990 -0.048 0.000 1.267 86 C CA -0.017 58.999 59.018 -0.002 0.000 1.618 86 C CB -0.282 27.479 27.740 0.034 0.000 2.278 86 C HN 0.900 nan 8.230 nan 0.000 0.499 87 V N 7.524 127.413 119.914 -0.041 0.000 2.448 87 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 87 V C -0.149 175.879 176.094 -0.109 0.000 1.025 87 V CA -0.612 61.661 62.300 -0.045 0.000 0.859 87 V CB 1.509 33.366 31.823 0.057 0.000 0.988 87 V HN 0.760 nan 8.190 nan 0.000 0.431 88 L N 5.883 127.048 121.223 -0.096 0.000 2.312 88 L HA 0.424 4.764 4.340 -0.000 0.000 0.287 88 L C 0.314 177.169 176.870 -0.024 0.000 1.091 88 L CA 0.482 55.255 54.840 -0.112 0.000 0.846 88 L CB 0.358 42.403 42.059 -0.024 0.000 1.219 88 L HN 0.717 nan 8.230 nan 0.000 0.439 89 Q N 3.283 123.057 119.800 -0.043 0.000 2.382 89 Q HA 0.134 4.474 4.340 -0.000 0.000 0.229 89 Q C 0.840 176.885 176.000 0.074 0.000 1.006 89 Q CA -0.166 55.645 55.803 0.013 0.000 0.916 89 Q CB 1.012 29.752 28.738 0.002 0.000 1.235 89 Q HN 0.649 nan 8.270 nan 0.000 0.512 90 K N 0.406 120.861 120.400 0.092 0.000 2.362 90 K HA -0.149 4.171 4.320 -0.000 0.000 0.200 90 K C 0.459 177.165 176.600 0.177 0.000 1.046 90 K CA 1.630 58.004 56.287 0.146 0.000 0.952 90 K CB 0.077 32.628 32.500 0.086 0.000 0.753 90 K HN 0.567 nan 8.250 nan 0.000 0.466 91 D N 0.698 121.145 120.400 0.079 0.000 2.328 91 D HA -0.028 4.612 4.640 -0.000 0.000 0.221 91 D C 0.690 176.944 176.300 -0.077 0.000 1.072 91 D CA -0.208 53.814 54.000 0.037 0.000 0.850 91 D CB 0.161 40.966 40.800 0.009 0.000 0.922 91 D HN 0.373 nan 8.370 nan 0.000 0.516 92 R N -1.597 118.786 120.500 -0.196 0.000 3.728 92 R HA -0.180 4.160 4.340 -0.000 0.000 0.478 92 R C -0.498 175.570 176.300 -0.387 0.000 0.932 92 R CA 0.639 56.371 56.100 -0.613 0.000 1.317 92 R CB -1.791 28.011 30.300 -0.830 0.000 1.987 92 R HN 0.234 nan 8.270 nan 0.000 0.509 93 N N 0.167 118.718 118.700 -0.248 0.000 2.524 93 N HA 0.341 5.081 4.740 -0.000 0.000 0.283 93 N C -0.894 174.437 175.510 -0.298 0.000 1.142 93 N CA -0.120 52.778 53.050 -0.253 0.000 0.984 93 N CB 1.495 39.877 38.487 -0.174 0.000 1.155 93 N HN 0.058 nan 8.380 nan 0.000 0.467 94 V N 2.816 122.480 119.914 -0.416 0.000 2.357 94 V HA 0.482 4.602 4.120 -0.000 0.000 0.284 94 V C -0.342 175.507 176.094 -0.407 0.000 1.018 94 V CA -0.638 61.353 62.300 -0.515 0.000 0.841 94 V CB 1.308 32.588 31.823 -0.905 0.000 0.991 94 V HN 0.370 nan 8.190 nan 0.000 0.437 95 V N 5.983 125.716 119.914 -0.301 0.000 2.841 95 V HA 0.533 4.653 4.120 -0.000 0.000 0.310 95 V C -0.408 175.506 176.094 -0.299 0.000 1.090 95 V CA -0.603 61.497 62.300 -0.334 0.000 0.930 95 V CB 2.464 34.031 31.823 -0.427 0.000 1.014 95 V HN 0.672 nan 8.190 nan 0.000 0.425 96 I N 3.998 124.381 120.570 -0.311 0.000 2.315 96 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 96 I C -1.121 174.864 176.117 -0.220 0.000 1.006 96 I CA -0.312 60.895 61.300 -0.155 0.000 1.265 96 I CB 0.892 38.847 38.000 -0.075 0.000 1.387 96 I HN 0.534 nan 8.210 nan 0.000 0.475 97 Y N 3.964 124.308 120.300 0.074 0.000 2.468 97 Y HA 0.824 5.374 4.550 -0.000 0.000 0.342 97 Y C 0.614 176.605 175.900 0.152 0.000 1.021 97 Y CA -0.634 57.517 58.100 0.084 0.000 1.079 97 Y CB 2.379 40.858 38.460 0.032 0.000 1.226 97 Y HN 0.662 nan 8.280 nan 0.000 0.460 98 G N 0.132 109.091 108.800 0.265 0.000 2.328 98 G HA2 0.370 4.330 3.960 -0.000 0.000 0.299 98 G HA3 0.370 4.330 3.960 -0.000 0.000 0.299 98 G C -0.848 174.040 174.900 -0.019 0.000 1.435 98 G CA -0.629 44.470 45.100 -0.002 0.000 0.865 98 G HN 0.686 nan 8.290 nan 0.000 0.601 99 T N -1.237 113.201 114.554 -0.194 0.000 2.771 99 T HA 0.718 5.068 4.350 -0.000 0.000 0.290 99 T C 0.998 175.587 174.700 -0.186 0.000 1.005 99 T CA 0.498 62.334 62.100 -0.440 0.000 0.944 99 T CB 1.048 69.689 68.868 -0.378 0.000 1.147 99 T HN 2.091 nan 8.240 nan 0.000 0.534 100 A N 0.297 123.018 122.820 -0.165 0.000 2.454 100 A HA 0.347 4.667 4.320 -0.000 0.000 0.260 100 A C 1.328 178.908 177.584 -0.007 0.000 1.106 100 A CA -0.578 51.426 52.037 -0.055 0.000 0.780 100 A CB -0.117 18.852 19.000 -0.052 0.000 1.044 100 A HN 0.881 nan 8.150 nan 0.000 0.498 101 R N 0.870 121.402 120.500 0.054 0.000 2.206 101 R HA 0.161 4.501 4.340 -0.000 0.000 0.198 101 R C -0.208 176.214 176.300 0.205 0.000 0.986 101 R CA 0.644 56.803 56.100 0.098 0.000 1.029 101 R CB 0.414 30.770 30.300 0.093 0.000 0.966 101 R HN 0.816 nan 8.270 nan 0.000 0.487 102 W N -0.653 120.633 121.300 -0.024 0.000 3.153 102 W HA 0.540 5.200 4.660 0.000 0.000 0.316 102 W C -2.226 174.283 176.519 -0.017 0.000 1.255 102 W CA -0.630 56.704 57.345 -0.018 0.000 1.192 102 W CB 1.281 30.731 29.460 -0.016 0.000 1.400 102 W HN -0.094 nan 8.180 nan 0.000 0.568 103 A N 1.360 123.532 122.820 -1.080 0.000 2.604 103 A HA 0.498 4.818 4.320 -0.000 0.000 0.295 103 A C 0.367 177.103 177.584 -1.414 0.000 1.067 103 A CA 0.002 51.386 52.037 -1.089 0.000 0.683 103 A CB 1.085 19.808 19.000 -0.461 0.000 1.281 103 A HN 1.076 nan 8.150 nan 0.000 0.407 104 T N -1.510 112.448 114.554 -0.993 0.000 2.995 104 T HA 0.324 4.674 4.350 -0.000 0.000 0.269 104 T C 1.539 176.042 174.700 -0.327 0.000 1.091 104 T CA 1.374 63.141 62.100 -0.556 0.000 1.128 104 T CB -0.321 68.398 68.868 -0.248 0.000 0.891 104 T HN 2.695 nan 8.240 nan 0.000 0.492 105 G N 1.534 110.153 108.800 -0.301 0.000 2.176 105 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 105 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 105 G C 0.599 175.424 174.900 -0.125 0.000 1.024 105 G CA 0.634 45.621 45.100 -0.190 0.000 0.755 105 G HN 1.053 nan 8.290 nan 0.000 0.507 106 T N -1.247 113.236 114.554 -0.118 0.000 3.186 106 T HA 0.259 4.609 4.350 -0.000 0.000 0.257 106 T C 0.882 175.543 174.700 -0.065 0.000 1.029 106 T CA 0.220 62.275 62.100 -0.076 0.000 0.916 106 T CB -0.013 68.818 68.868 -0.061 0.000 1.041 106 T HN 0.751 nan 8.240 nan 0.000 0.562 107 N N 3.061 121.716 118.700 -0.076 0.000 2.454 107 N HA 0.214 4.954 4.740 -0.000 0.000 0.254 107 N C 0.123 175.607 175.510 -0.043 0.000 1.228 107 N CA -0.392 52.618 53.050 -0.068 0.000 0.900 107 N CB 0.882 39.322 38.487 -0.079 0.000 1.089 107 N HN 0.722 nan 8.380 nan 0.000 0.449 108 I N -3.645 116.904 120.570 -0.036 0.000 3.174 108 I HA 0.418 4.588 4.170 -0.000 0.000 0.313 108 I C -0.070 176.055 176.117 0.014 0.000 1.155 108 I CA -1.110 60.190 61.300 -0.001 0.000 0.977 108 I CB 2.180 40.179 38.000 -0.001 0.000 1.248 108 I HN 0.496 nan 8.210 nan 0.000 0.453 109 H N 0.000 119.045 119.070 -0.042 0.000 2.539 109 H HA 0.000 4.556 4.556 0.000 0.000 0.296 109 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 109 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 109 H HN 0.000 nan 8.280 nan 0.000 0.496