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 1rgb_1_L DATA FIRST_RESID 1 DATA SEQUENCE NLFQFAKMIN GKLGXAFSVW NYISYGcYcG WGGQGTPKDA TDRccFVHDc DATA SEQUENCE cYGRVRXXGX cXXXXXNPKL AIYSYSFKKG NIVcGKXNNG cLRDIcEcDR DATA SEQUENCE VAANcFHQNK NTYNKNYKFL SSXSRcRQTS EQc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.670 175.510 0.266 0.000 1.280 1 N CA 0.000 53.116 53.050 0.111 0.000 0.885 1 N CB 0.000 38.515 38.487 0.047 0.000 1.341 2 L N -0.751 120.610 121.223 0.230 0.000 2.005 2 L HA 0.167 4.507 4.340 0.000 0.000 0.207 2 L C 2.179 179.203 176.870 0.256 0.000 1.072 2 L CA 1.346 56.340 54.840 0.256 0.000 0.744 2 L CB -0.544 41.574 42.059 0.098 0.000 0.895 2 L HN 0.384 nan 8.230 nan 0.000 0.433 3 F N 0.555 120.544 119.950 0.064 0.000 2.225 3 F HA -0.337 4.190 4.527 0.000 0.000 0.302 3 F C 2.681 178.487 175.800 0.011 0.000 1.068 3 F CA 1.203 59.221 58.000 0.030 0.000 1.327 3 F CB 0.200 39.207 39.000 0.012 0.000 1.043 3 F HN 0.274 nan 8.300 nan 0.000 0.506 4 Q N -1.404 118.516 119.800 0.200 0.000 2.226 4 Q HA -0.112 4.228 4.340 0.000 0.000 0.199 4 Q C 1.966 177.970 176.000 0.006 0.000 0.945 4 Q CA 0.634 56.435 55.803 -0.003 0.000 0.861 4 Q CB -0.360 28.240 28.738 -0.230 0.000 0.953 4 Q HN 0.404 nan 8.270 nan 0.000 0.490 5 F N 1.909 121.890 119.950 0.053 0.000 2.236 5 F HA -0.258 4.269 4.527 0.000 0.000 0.302 5 F C 1.913 177.730 175.800 0.029 0.000 1.073 5 F CA 1.219 59.279 58.000 0.100 0.000 1.336 5 F CB -0.056 39.064 39.000 0.200 0.000 1.040 5 F HN 0.023 nan 8.300 nan 0.000 0.507 6 A N 0.547 123.420 122.820 0.089 0.000 1.831 6 A HA -0.118 4.202 4.320 0.000 0.000 0.213 6 A C 2.177 179.715 177.584 -0.077 0.000 1.223 6 A CA 1.363 53.382 52.037 -0.031 0.000 0.604 6 A CB -0.714 18.284 19.000 -0.004 0.000 0.878 6 A HN 0.368 nan 8.150 nan 0.000 0.450 7 K N -0.565 119.833 120.400 -0.002 0.000 2.144 7 K HA -0.281 4.039 4.320 0.000 0.000 0.209 7 K C 2.081 178.698 176.600 0.029 0.000 1.047 7 K CA 1.935 58.247 56.287 0.042 0.000 0.927 7 K CB -0.505 32.055 32.500 0.100 0.000 0.716 7 K HN 0.556 nan 8.250 nan 0.000 0.454 8 M N 1.205 120.726 119.600 -0.131 0.000 2.084 8 M HA -0.191 4.289 4.480 0.000 0.000 0.259 8 M C 2.172 178.414 176.300 -0.098 0.000 1.072 8 M CA 1.698 56.879 55.300 -0.199 0.000 1.107 8 M CB -0.140 32.223 32.600 -0.394 0.000 1.299 8 M HN 0.092 nan 8.290 nan 0.000 0.413 9 I N 0.586 121.008 120.570 -0.247 0.000 2.044 9 I HA -0.440 3.730 4.170 0.000 0.000 0.234 9 I C 2.181 178.195 176.117 -0.170 0.000 1.031 9 I CA 1.793 62.912 61.300 -0.302 0.000 1.305 9 I CB -1.147 36.574 38.000 -0.464 0.000 1.026 9 I HN 0.445 nan 8.210 nan 0.000 0.392 10 N N 1.170 119.791 118.700 -0.132 0.000 2.011 10 N HA -0.206 4.534 4.740 0.000 0.000 0.199 10 N C 1.902 177.410 175.510 -0.004 0.000 1.047 10 N CA 2.108 55.120 53.050 -0.063 0.000 0.863 10 N CB -1.077 37.371 38.487 -0.065 0.000 1.056 10 N HN 0.551 nan 8.380 nan 0.000 0.427 11 G N 1.465 110.314 108.800 0.081 0.000 2.624 11 G HA2 -0.355 3.605 3.960 0.000 0.000 0.221 11 G HA3 -0.355 3.605 3.960 0.000 0.000 0.221 11 G C 1.681 176.544 174.900 -0.061 0.000 1.169 11 G CA 1.886 47.047 45.100 0.102 0.000 0.771 11 G HN 0.344 nan 8.290 nan 0.000 0.598 12 K N -0.419 120.081 120.400 0.167 0.000 2.305 12 K HA 0.201 4.521 4.320 0.000 0.000 0.199 12 K C 1.449 178.033 176.600 -0.027 0.000 1.047 12 K CA 0.428 56.782 56.287 0.112 0.000 0.976 12 K CB -0.089 32.586 32.500 0.292 0.000 0.765 12 K HN 0.276 nan 8.250 nan 0.000 0.474 13 L N 0.114 121.277 121.223 -0.098 0.000 2.910 13 L HA 0.411 4.752 4.340 0.000 0.000 0.252 13 L C 0.434 177.233 176.870 -0.119 0.000 1.195 13 L CA 0.323 55.041 54.840 -0.202 0.000 1.003 13 L CB 0.538 42.463 42.059 -0.222 0.000 1.328 13 L HN 0.325 nan 8.230 nan 0.000 0.540 17 F N -0.602 119.406 119.950 0.097 0.000 2.496 17 F HA -0.303 4.224 4.527 0.000 0.000 0.523 17 F C 2.046 177.908 175.800 0.103 0.000 0.526 17 F CA 1.484 59.628 58.000 0.241 0.000 1.272 17 F CB -1.933 37.174 39.000 0.178 0.000 1.968 17 F HN 0.514 nan 8.300 nan 0.000 0.263 18 S N 0.445 116.213 115.700 0.113 0.000 2.378 18 S HA -0.241 4.229 4.470 0.000 0.000 0.221 18 S C 1.988 176.490 174.600 -0.163 0.000 1.037 18 S CA 1.698 59.903 58.200 0.007 0.000 1.069 18 S CB -0.849 62.412 63.200 0.102 0.000 1.006 18 S HN 0.486 nan 8.310 nan 0.000 0.423 19 V N 1.485 121.300 119.914 -0.165 0.000 2.279 19 V HA -0.384 3.736 4.120 0.000 0.000 0.258 19 V C 1.722 177.615 176.094 -0.334 0.000 1.078 19 V CA 2.911 65.050 62.300 -0.269 0.000 1.096 19 V CB -1.151 30.244 31.823 -0.712 0.000 0.740 19 V HN 0.744 nan 8.190 nan 0.000 0.465 20 W N 0.252 121.524 121.300 -0.047 0.000 2.290 20 W HA -0.295 4.365 4.660 0.000 0.000 0.318 20 W C 2.347 178.769 176.519 -0.163 0.000 1.248 20 W CA 1.825 59.146 57.345 -0.041 0.000 1.263 20 W CB -1.102 28.368 29.460 0.017 0.000 1.147 20 W HN 0.392 nan 8.180 nan 0.000 0.494 21 N N -0.929 117.616 118.700 -0.258 0.000 2.192 21 N HA -0.211 4.530 4.740 0.000 0.000 0.188 21 N C 1.037 176.329 175.510 -0.363 0.000 1.013 21 N CA 1.740 54.551 53.050 -0.399 0.000 0.863 21 N CB -0.801 37.174 38.487 -0.853 0.000 0.990 21 N HN 0.251 nan 8.380 nan 0.000 0.430 22 Y N -0.093 120.218 120.300 0.018 0.000 2.490 22 Y HA 0.210 4.760 4.550 0.000 0.000 0.281 22 Y C 1.515 177.481 175.900 0.110 0.000 1.174 22 Y CA -0.449 57.692 58.100 0.068 0.000 1.295 22 Y CB -0.178 38.237 38.460 -0.075 0.000 1.062 22 Y HN 0.024 nan 8.280 nan 0.000 0.522 23 I N -0.724 119.944 120.570 0.162 0.000 2.286 23 I HA -0.183 3.987 4.170 0.000 0.000 0.248 23 I C 0.778 177.030 176.117 0.226 0.000 1.115 23 I CA 1.091 62.537 61.300 0.242 0.000 1.392 23 I CB -0.695 37.524 38.000 0.366 0.000 1.065 23 I HN 0.127 nan 8.210 nan 0.000 0.418 24 S N -0.796 114.900 115.700 -0.007 0.000 2.614 24 S HA 0.474 4.944 4.470 0.000 0.000 0.259 24 S C -1.290 173.232 174.600 -0.130 0.000 1.118 24 S CA -0.440 57.723 58.200 -0.061 0.000 1.065 24 S CB 0.417 63.526 63.200 -0.151 0.000 1.121 24 S HN 0.169 nan 8.310 nan 0.000 0.458 25 Y N 3.223 123.496 120.300 -0.046 0.000 2.638 25 Y HA 0.586 5.136 4.550 0.000 0.000 0.335 25 Y C 0.500 176.418 175.900 0.030 0.000 1.155 25 Y CA 0.608 58.702 58.100 -0.011 0.000 1.046 25 Y CB 1.195 39.713 38.460 0.098 0.000 1.303 25 Y HN 1.116 nan 8.280 nan 0.000 0.460 26 G N 1.045 109.531 108.800 -0.524 0.000 2.586 26 G HA2 -0.320 3.640 3.960 0.000 0.000 0.308 26 G HA3 -0.320 3.640 3.960 0.000 0.000 0.308 26 G C 0.644 175.439 174.900 -0.175 0.000 1.317 26 G CA 0.114 45.019 45.100 -0.326 0.000 0.922 26 G HN 1.087 nan 8.290 nan 0.000 0.551 27 c N -1.462 117.024 118.600 -0.189 0.000 2.590 27 c HA 0.329 4.899 4.570 0.000 0.000 0.272 27 c C 2.154 176.051 174.090 -0.321 0.000 1.338 27 c CA 1.265 57.410 56.329 -0.307 0.000 1.746 27 c CB -1.117 41.089 42.510 -0.507 0.000 2.020 27 c HN 0.526 nan 8.230 nan 0.000 0.531 28 Y N -1.195 119.132 120.300 0.046 0.000 2.498 28 Y HA 0.226 4.776 4.550 0.000 0.000 0.259 28 Y C 1.691 177.614 175.900 0.038 0.000 1.086 28 Y CA -0.344 57.775 58.100 0.032 0.000 1.287 28 Y CB -0.305 38.184 38.460 0.049 0.000 1.146 28 Y HN 0.109 nan 8.280 nan 0.000 0.523 29 c N 1.269 120.015 118.600 0.244 0.000 2.676 29 c HA 0.418 4.988 4.570 0.000 0.000 0.416 29 c C 1.736 175.945 174.090 0.197 0.000 1.299 29 c CA 0.985 57.453 56.329 0.232 0.000 2.048 29 c CB -0.165 42.579 42.510 0.391 0.000 2.713 29 c HN 0.949 nan 8.230 nan 0.000 0.624 30 G N 2.453 111.354 108.800 0.169 0.000 3.377 30 G HA2 -0.313 3.647 3.960 0.000 0.000 0.304 30 G HA3 -0.313 3.647 3.960 0.000 0.000 0.304 30 G C 0.063 175.044 174.900 0.135 0.000 1.366 30 G CA 0.755 45.994 45.100 0.230 0.000 1.020 30 G HN 0.715 nan 8.290 nan 0.000 0.621 31 W N 3.661 124.985 121.300 0.041 0.000 2.926 31 W HA 0.597 5.257 4.660 0.000 0.000 0.419 31 W C 1.573 178.099 176.519 0.012 0.000 0.993 31 W CA -0.356 57.008 57.345 0.030 0.000 2.025 31 W CB -0.125 29.362 29.460 0.044 0.000 1.152 31 W HN 0.754 nan 8.180 nan 0.000 0.659 32 G N 0.448 109.335 108.800 0.145 0.000 2.413 32 G HA2 0.347 4.307 3.960 0.000 0.000 0.300 32 G HA3 0.347 4.307 3.960 0.000 0.000 0.300 32 G C 1.061 175.984 174.900 0.038 0.000 1.370 32 G CA 0.982 46.117 45.100 0.059 0.000 1.110 32 G HN 0.528 nan 8.290 nan 0.000 0.596 33 G N -2.521 106.281 108.800 0.004 0.000 3.511 33 G HA2 -0.020 3.940 3.960 0.000 0.000 0.218 33 G HA3 -0.020 3.940 3.960 0.000 0.000 0.218 33 G C 0.488 175.396 174.900 0.014 0.000 1.001 33 G CA 0.902 46.023 45.100 0.035 0.000 0.877 33 G HN 1.007 nan 8.290 nan 0.000 0.450 34 Q N -0.380 119.342 119.800 -0.131 0.000 3.207 34 Q HA 0.670 5.010 4.340 0.000 0.000 0.224 34 Q C 1.156 176.971 176.000 -0.309 0.000 1.062 34 Q CA -0.142 55.590 55.803 -0.117 0.000 0.789 34 Q CB 0.560 29.260 28.738 -0.064 0.000 2.631 34 Q HN 1.610 nan 8.270 nan 0.000 0.409 35 G N 0.015 108.720 108.800 -0.157 0.000 2.606 35 G HA2 -0.246 3.714 3.960 0.000 0.000 0.285 35 G HA3 -0.246 3.714 3.960 0.000 0.000 0.285 35 G C -0.701 174.168 174.900 -0.051 0.000 1.311 35 G CA 0.200 45.212 45.100 -0.146 0.000 0.922 35 G HN 0.714 nan 8.290 nan 0.000 0.559 36 T N 2.471 117.015 114.554 -0.017 0.000 2.863 36 T HA 0.592 4.942 4.350 0.000 0.000 0.285 36 T C -2.463 172.346 174.700 0.181 0.000 1.009 36 T CA -0.641 61.559 62.100 0.167 0.000 0.989 36 T CB 2.009 70.924 68.868 0.079 0.000 1.004 36 T HN 0.499 nan 8.240 nan 0.000 0.455 37 P HA -0.052 nan 4.420 nan 0.000 0.238 37 P C 0.862 178.196 177.300 0.057 0.000 1.090 37 P CA 0.224 63.509 63.100 0.307 0.000 0.944 37 P CB 0.258 32.032 31.700 0.123 0.000 0.881 38 K N 2.296 122.661 120.400 -0.059 0.000 2.074 38 K HA -0.161 4.159 4.320 0.000 0.000 0.209 38 K C 0.690 177.181 176.600 -0.182 0.000 1.048 38 K CA 1.926 58.048 56.287 -0.274 0.000 0.926 38 K CB -0.272 31.863 32.500 -0.607 0.000 0.713 38 K HN 0.667 nan 8.250 nan 0.000 0.444 39 D N -5.197 115.180 120.400 -0.039 0.000 2.653 39 D HA 0.298 4.938 4.640 0.000 0.000 0.258 39 D C 0.378 176.752 176.300 0.123 0.000 1.252 39 D CA 0.149 54.184 54.000 0.057 0.000 0.777 39 D CB 0.394 41.260 40.800 0.110 0.000 1.339 39 D HN -0.081 nan 8.370 nan 0.000 0.422 40 A N 0.728 123.610 122.820 0.103 0.000 1.944 40 A HA -0.298 4.022 4.320 0.000 0.000 0.222 40 A C 1.868 179.521 177.584 0.114 0.000 1.237 40 A CA 3.321 55.410 52.037 0.086 0.000 0.668 40 A CB -1.745 17.304 19.000 0.082 0.000 0.830 40 A HN 0.735 nan 8.150 nan 0.000 0.471 41 T N -0.697 113.973 114.554 0.193 0.000 2.614 41 T HA -0.179 4.171 4.350 0.000 0.000 0.263 41 T C 1.683 176.519 174.700 0.226 0.000 1.055 41 T CA 1.649 63.876 62.100 0.211 0.000 1.162 41 T CB -0.664 68.371 68.868 0.279 0.000 0.863 41 T HN 0.675 nan 8.240 nan 0.000 0.414 42 D N 0.923 121.561 120.400 0.396 0.000 2.133 42 D HA -0.141 4.499 4.640 0.000 0.000 0.195 42 D C 2.346 178.793 176.300 0.245 0.000 0.997 42 D CA 1.170 55.395 54.000 0.375 0.000 0.840 42 D CB -0.115 40.861 40.800 0.293 0.000 0.947 42 D HN 0.261 nan 8.370 nan 0.000 0.452 43 R N -0.312 120.290 120.500 0.171 0.000 2.113 43 R HA -0.206 4.134 4.340 0.000 0.000 0.244 43 R C 2.647 178.980 176.300 0.056 0.000 1.142 43 R CA 1.515 57.663 56.100 0.081 0.000 0.953 43 R CB -1.102 29.199 30.300 0.002 0.000 0.860 43 R HN 0.340 nan 8.270 nan 0.000 0.438 44 c N 0.156 118.763 118.600 0.013 0.000 2.363 44 c HA -0.275 4.295 4.570 0.000 0.000 0.274 44 c C 3.090 177.123 174.090 -0.095 0.000 1.183 44 c CA 0.792 57.068 56.329 -0.089 0.000 1.771 44 c CB -1.022 41.354 42.510 -0.223 0.000 2.059 44 c HN 0.667 nan 8.230 nan 0.000 0.455 45 c N -0.634 117.929 118.600 -0.063 0.000 2.393 45 c HA -0.165 4.405 4.570 0.000 0.000 0.276 45 c C 2.267 176.352 174.090 -0.008 0.000 1.215 45 c CA 1.291 57.577 56.329 -0.071 0.000 1.743 45 c CB -1.724 40.815 42.510 0.048 0.000 2.044 45 c HN 0.651 nan 8.230 nan 0.000 0.464 46 F N 1.715 121.570 119.950 -0.158 0.000 2.037 46 F HA -0.289 4.238 4.527 0.000 0.000 0.296 46 F C 2.280 177.955 175.800 -0.208 0.000 1.132 46 F CA 2.421 60.218 58.000 -0.338 0.000 1.211 46 F CB -1.077 37.614 39.000 -0.514 0.000 0.951 46 F HN 0.084 nan 8.300 nan 0.000 0.503 47 V N 0.901 120.978 119.914 0.272 0.000 2.232 47 V HA -0.504 3.617 4.120 0.000 0.000 0.251 47 V C 2.525 178.645 176.094 0.043 0.000 1.048 47 V CA 2.561 64.951 62.300 0.150 0.000 1.029 47 V CB -1.464 30.393 31.823 0.057 0.000 0.658 47 V HN 0.672 nan 8.190 nan 0.000 0.464 48 H N 0.295 119.302 119.070 -0.105 0.000 2.286 48 H HA -0.321 4.235 4.556 0.000 0.000 0.284 48 H C 2.197 177.353 175.328 -0.287 0.000 1.116 48 H CA 2.828 58.750 56.048 -0.209 0.000 1.175 48 H CB -0.623 28.938 29.762 -0.335 0.000 1.347 48 H HN 0.579 nan 8.280 nan 0.000 0.475 49 D N 0.100 120.421 120.400 -0.132 0.000 2.103 49 D HA -0.157 4.483 4.640 0.000 0.000 0.190 49 D C 2.646 178.827 176.300 -0.198 0.000 0.997 49 D CA 1.754 55.620 54.000 -0.224 0.000 0.833 49 D CB -0.654 39.987 40.800 -0.265 0.000 0.961 49 D HN 0.435 nan 8.370 nan 0.000 0.447 50 c N 0.675 119.156 118.600 -0.197 0.000 2.398 50 c HA -0.195 4.376 4.570 0.000 0.000 0.276 50 c C 3.066 177.121 174.090 -0.058 0.000 1.222 50 c CA 0.217 56.480 56.329 -0.109 0.000 1.746 50 c CB -1.162 41.349 42.510 0.001 0.000 2.039 50 c HN 0.519 nan 8.230 nan 0.000 0.470 51 c N -0.289 118.279 118.600 -0.054 0.000 2.376 51 c HA -0.202 4.368 4.570 0.000 0.000 0.275 51 c C 2.564 176.657 174.090 0.005 0.000 1.200 51 c CA 1.303 57.613 56.329 -0.032 0.000 1.756 51 c CB -1.531 40.952 42.510 -0.045 0.000 2.050 51 c HN 0.671 nan 8.230 nan 0.000 0.460 52 Y N 1.031 121.142 120.300 -0.316 0.000 2.333 52 Y HA 0.034 4.584 4.550 0.000 0.000 0.290 52 Y C 2.517 178.309 175.900 -0.180 0.000 1.144 52 Y CA 1.373 59.297 58.100 -0.293 0.000 1.228 52 Y CB -1.206 37.025 38.460 -0.382 0.000 0.985 52 Y HN 0.456 nan 8.280 nan 0.000 0.542 53 G N -0.765 108.033 108.800 -0.004 0.000 2.395 53 G HA2 -0.236 3.724 3.960 0.000 0.000 0.214 53 G HA3 -0.236 3.724 3.960 0.000 0.000 0.214 53 G C 1.748 176.625 174.900 -0.038 0.000 1.177 53 G CA 0.584 45.664 45.100 -0.033 0.000 0.794 53 G HN 0.233 nan 8.290 nan 0.000 0.532 54 R N 0.530 121.009 120.500 -0.035 0.000 2.211 54 R HA -0.041 4.299 4.340 0.000 0.000 0.240 54 R C 0.622 176.897 176.300 -0.042 0.000 1.144 54 R CA 0.337 56.417 56.100 -0.032 0.000 0.992 54 R CB -0.829 29.455 30.300 -0.026 0.000 0.869 54 R HN 0.183 nan 8.270 nan 0.000 0.462 55 V N 2.500 122.380 119.914 -0.058 0.000 2.572 55 V HA 0.195 4.315 4.120 0.000 0.000 0.291 55 V C 0.587 176.643 176.094 -0.065 0.000 1.039 55 V CA 0.026 62.281 62.300 -0.075 0.000 1.055 55 V CB 0.919 32.668 31.823 -0.123 0.000 0.969 55 V HN 0.271 nan 8.190 nan 0.000 0.482 68 P HA -0.133 nan 4.420 nan 0.000 0.210 68 P C 1.178 178.392 177.300 -0.143 0.000 1.185 68 P CA 1.684 64.562 63.100 -0.370 0.000 0.924 68 P CB 0.345 31.626 31.700 -0.698 0.000 0.786 69 K N -0.216 120.152 120.400 -0.053 0.000 2.127 69 K HA -0.152 4.168 4.320 0.000 0.000 0.208 69 K C 1.768 178.367 176.600 -0.002 0.000 1.047 69 K CA 1.698 57.985 56.287 0.000 0.000 0.927 69 K CB -1.078 31.413 32.500 -0.015 0.000 0.716 69 K HN 0.110 nan 8.250 nan 0.000 0.450 70 L N -0.551 120.660 121.223 -0.019 0.000 2.513 70 L HA 0.311 4.651 4.340 0.000 0.000 0.222 70 L C 0.824 177.691 176.870 -0.005 0.000 1.096 70 L CA -0.098 54.740 54.840 -0.003 0.000 0.857 70 L CB -0.306 41.750 42.059 -0.006 0.000 1.026 70 L HN 0.092 nan 8.230 nan 0.000 0.469 71 A N 1.035 123.845 122.820 -0.018 0.000 2.577 71 A HA 0.092 4.412 4.320 0.000 0.000 0.233 71 A C 0.188 177.765 177.584 -0.013 0.000 1.076 71 A CA 0.544 52.584 52.037 0.005 0.000 0.767 71 A CB 0.083 19.108 19.000 0.042 0.000 1.017 71 A HN 0.304 nan 8.150 nan 0.000 0.511 72 I N 2.044 122.607 120.570 -0.012 0.000 2.933 72 I HA 0.296 4.466 4.170 0.000 0.000 0.306 72 I C -0.426 175.660 176.117 -0.052 0.000 1.516 72 I CA -0.826 60.427 61.300 -0.080 0.000 0.819 72 I CB -0.215 37.764 38.000 -0.034 0.000 2.085 72 I HN 0.787 nan 8.210 nan 0.000 0.621 73 Y N 2.326 122.656 120.300 0.050 0.000 2.262 73 Y HA 0.644 5.194 4.550 0.000 0.000 0.368 73 Y C 0.218 176.178 175.900 0.100 0.000 1.352 73 Y CA -0.863 57.270 58.100 0.055 0.000 1.760 73 Y CB -0.100 38.386 38.460 0.043 0.000 1.627 73 Y HN 0.206 nan 8.280 nan 0.000 0.606 74 S N -0.100 115.900 115.700 0.500 0.000 2.536 74 S HA 0.693 5.163 4.470 0.000 0.000 0.287 74 S C -1.381 173.474 174.600 0.426 0.000 1.101 74 S CA -0.435 57.968 58.200 0.339 0.000 0.950 74 S CB 0.428 63.697 63.200 0.116 0.000 1.056 74 S HN 0.868 nan 8.310 nan 0.000 0.481 75 Y N 0.850 121.224 120.300 0.124 0.000 3.141 75 Y HA 0.893 5.443 4.550 0.000 0.000 0.290 75 Y C -0.689 175.195 175.900 -0.027 0.000 1.817 75 Y CA -1.150 56.970 58.100 0.034 0.000 1.067 75 Y CB 0.553 39.029 38.460 0.026 0.000 1.645 75 Y HN 0.612 nan 8.280 nan 0.000 0.470 76 S N -0.703 114.881 115.700 -0.194 0.000 2.858 76 S HA 0.284 4.754 4.470 0.000 0.000 0.286 76 S C -1.652 172.937 174.600 -0.018 0.000 0.807 76 S CA -1.074 56.981 58.200 -0.242 0.000 0.800 76 S CB -0.376 62.719 63.200 -0.175 0.000 1.005 76 S HN 0.626 nan 8.310 nan 0.000 0.520 77 F N 1.887 121.901 119.950 0.106 0.000 2.406 77 F HA 0.534 5.061 4.527 0.000 0.000 0.327 77 F C 0.824 176.655 175.800 0.052 0.000 1.153 77 F CA 0.042 58.102 58.000 0.100 0.000 1.218 77 F CB 0.697 39.753 39.000 0.093 0.000 1.215 77 F HN 0.273 nan 8.300 nan 0.000 0.570 78 K N 2.071 122.646 120.400 0.291 0.000 2.646 78 K HA 0.203 4.523 4.320 0.000 0.000 0.210 78 K C -1.157 175.523 176.600 0.132 0.000 1.020 78 K CA -0.665 55.716 56.287 0.156 0.000 1.040 78 K CB 0.901 33.465 32.500 0.106 0.000 1.253 78 K HN 0.337 nan 8.250 nan 0.000 0.532 79 K N 1.346 121.807 120.400 0.101 0.000 4.838 79 K HA -0.297 4.023 4.320 0.000 0.000 0.300 79 K C 0.695 177.325 176.600 0.050 0.000 0.861 79 K CA 0.935 57.254 56.287 0.053 0.000 0.929 79 K CB -1.215 31.308 32.500 0.039 0.000 1.772 79 K HN 1.030 nan 8.250 nan 0.000 0.422 80 G N 0.084 108.896 108.800 0.021 0.000 2.308 80 G HA2 -0.266 3.695 3.960 0.000 0.000 0.221 80 G HA3 -0.266 3.695 3.960 0.000 0.000 0.221 80 G C 0.056 175.010 174.900 0.089 0.000 1.032 80 G CA 0.209 45.316 45.100 0.012 0.000 0.623 80 G HN 0.493 nan 8.290 nan 0.000 0.506 81 N N -0.221 118.606 118.700 0.211 0.000 2.653 81 N HA 0.685 5.426 4.740 0.000 0.000 0.294 81 N C -0.258 175.536 175.510 0.473 0.000 1.305 81 N CA -0.567 52.658 53.050 0.291 0.000 0.827 81 N CB 1.192 39.767 38.487 0.147 0.000 1.415 81 N HN 0.259 nan 8.380 nan 0.000 0.546 82 I N 0.827 121.554 120.570 0.261 0.000 2.499 82 I HA 0.401 4.571 4.170 0.000 0.000 0.296 82 I C -0.333 175.786 176.117 0.005 0.000 0.992 82 I CA -0.640 60.669 61.300 0.014 0.000 1.297 82 I CB 1.260 39.223 38.000 -0.062 0.000 1.410 82 I HN -0.041 nan 8.210 nan 0.000 0.507 83 V N 4.430 124.321 119.914 -0.038 0.000 2.891 83 V HA 0.144 4.264 4.120 0.000 0.000 0.304 83 V C -0.005 176.102 176.094 0.021 0.000 1.171 83 V CA -0.655 61.646 62.300 0.003 0.000 0.943 83 V CB 1.694 33.534 31.823 0.028 0.000 1.037 83 V HN 1.003 nan 8.190 nan 0.000 0.427 84 c N 2.276 120.881 118.600 0.007 0.000 3.047 84 c HA 0.574 5.144 4.570 0.000 0.000 0.286 84 c C 1.807 175.921 174.090 0.041 0.000 1.337 84 c CA 1.327 57.670 56.329 0.024 0.000 1.696 84 c CB -0.676 41.797 42.510 -0.062 0.000 2.160 84 c HN 1.519 nan 8.230 nan 0.000 0.545 85 G N 0.630 109.437 108.800 0.011 0.000 2.498 85 G HA2 -0.212 3.748 3.960 0.000 0.000 0.245 85 G HA3 -0.212 3.748 3.960 0.000 0.000 0.245 85 G C -0.038 174.870 174.900 0.014 0.000 1.204 85 G CA 0.318 45.425 45.100 0.012 0.000 0.933 85 G HN 0.674 nan 8.290 nan 0.000 0.574 89 N N -0.430 118.276 118.700 0.009 0.000 2.471 89 N HA 0.218 4.959 4.740 0.000 0.000 0.253 89 N C 0.579 176.085 175.510 -0.006 0.000 1.451 89 N CA 1.078 54.132 53.050 0.006 0.000 1.068 89 N CB -0.014 38.484 38.487 0.018 0.000 1.396 89 N HN 1.008 nan 8.380 nan 0.000 0.524 90 G N 1.104 109.895 108.800 -0.015 0.000 3.487 90 G HA2 -0.477 3.484 3.960 0.000 0.000 0.295 90 G HA3 -0.477 3.484 3.960 0.000 0.000 0.295 90 G C 1.629 176.508 174.900 -0.035 0.000 1.454 90 G CA 0.996 46.082 45.100 -0.023 0.000 1.039 90 G HN 0.897 nan 8.290 nan 0.000 0.624 91 c N 1.916 120.496 118.600 -0.033 0.000 2.385 91 c HA 0.066 4.636 4.570 0.000 0.000 0.275 91 c C 2.871 176.923 174.090 -0.062 0.000 1.207 91 c CA 2.214 58.515 56.329 -0.047 0.000 1.760 91 c CB -1.804 40.682 42.510 -0.040 0.000 2.051 91 c HN 0.650 nan 8.230 nan 0.000 0.467 92 L N 0.535 121.733 121.223 -0.041 0.000 1.976 92 L HA -0.138 4.202 4.340 0.000 0.000 0.209 92 L C 3.128 179.912 176.870 -0.143 0.000 1.071 92 L CA 2.089 56.898 54.840 -0.051 0.000 0.746 92 L CB -0.904 41.181 42.059 0.043 0.000 0.890 92 L HN 0.276 nan 8.230 nan 0.000 0.432 93 R N 0.795 121.232 120.500 -0.104 0.000 2.189 93 R HA -0.248 4.092 4.340 0.000 0.000 0.252 93 R C 1.807 178.012 176.300 -0.159 0.000 1.134 93 R CA 2.320 58.345 56.100 -0.125 0.000 0.954 93 R CB -0.838 29.419 30.300 -0.071 0.000 0.890 93 R HN 0.439 nan 8.270 nan 0.000 0.443 94 D N -0.077 120.250 120.400 -0.122 0.000 2.106 94 D HA -0.200 4.440 4.640 0.000 0.000 0.194 94 D C 2.123 178.333 176.300 -0.150 0.000 0.988 94 D CA 1.839 55.773 54.000 -0.110 0.000 0.845 94 D CB -0.636 40.111 40.800 -0.089 0.000 0.990 94 D HN 0.275 nan 8.370 nan 0.000 0.448 95 I N 0.844 121.305 120.570 -0.183 0.000 2.151 95 I HA -0.424 3.746 4.170 0.000 0.000 0.236 95 I C 2.913 178.852 176.117 -0.295 0.000 1.000 95 I CA 1.649 62.809 61.300 -0.234 0.000 1.285 95 I CB -0.435 37.437 38.000 -0.213 0.000 0.994 95 I HN 0.207 nan 8.210 nan 0.000 0.396 96 c N 1.029 119.216 118.600 -0.688 0.000 2.385 96 c HA -0.234 4.336 4.570 0.000 0.000 0.275 96 c C 2.797 176.657 174.090 -0.384 0.000 1.207 96 c CA 1.634 57.295 56.329 -1.113 0.000 1.760 96 c CB -1.155 40.651 42.510 -1.174 0.000 2.051 96 c HN 0.491 nan 8.230 nan 0.000 0.467 97 E N -0.042 120.013 120.200 -0.242 0.000 2.033 97 E HA -0.210 4.140 4.350 0.000 0.000 0.199 97 E C 2.334 178.922 176.600 -0.020 0.000 1.011 97 E CA 1.879 58.214 56.400 -0.108 0.000 0.815 97 E CB -0.976 28.673 29.700 -0.085 0.000 0.755 97 E HN 0.803 nan 8.360 nan 0.000 0.451 98 c N 0.978 119.589 118.600 0.018 0.000 2.359 98 c HA -0.214 4.356 4.570 0.000 0.000 0.277 98 c C 2.386 176.660 174.090 0.308 0.000 1.192 98 c CA 1.192 57.599 56.329 0.130 0.000 1.759 98 c CB -1.201 41.403 42.510 0.156 0.000 2.038 98 c HN 0.478 nan 8.230 nan 0.000 0.448 99 D N -0.298 120.361 120.400 0.432 0.000 2.126 99 D HA -0.166 4.474 4.640 0.000 0.000 0.190 99 D C 2.198 178.564 176.300 0.111 0.000 1.001 99 D CA 1.521 55.892 54.000 0.618 0.000 0.841 99 D CB -0.363 40.761 40.800 0.538 0.000 0.949 99 D HN 0.496 nan 8.370 nan 0.000 0.446 100 R N 0.289 120.789 120.500 0.000 0.000 2.187 100 R HA -0.110 4.230 4.340 0.000 0.000 0.215 100 R C 2.210 178.494 176.300 -0.028 0.000 1.106 100 R CA 1.281 57.343 56.100 -0.064 0.000 0.869 100 R CB -1.010 29.247 30.300 -0.071 0.000 0.789 100 R HN 0.069 nan 8.270 nan 0.000 0.447 101 V N 1.093 121.001 119.914 -0.009 0.000 2.527 101 V HA -0.296 3.824 4.120 0.000 0.000 0.255 101 V C 2.248 178.338 176.094 -0.007 0.000 1.081 101 V CA 2.227 64.523 62.300 -0.006 0.000 1.092 101 V CB -0.582 31.238 31.823 -0.006 0.000 0.673 101 V HN 0.672 nan 8.190 nan 0.000 0.470 102 A N -0.663 122.184 122.820 0.044 0.000 1.840 102 A HA 0.057 4.378 4.320 0.000 0.000 0.214 102 A C 2.414 179.911 177.584 -0.145 0.000 1.198 102 A CA 1.715 53.773 52.037 0.035 0.000 0.608 102 A CB -0.986 18.212 19.000 0.329 0.000 0.839 102 A HN 0.710 nan 8.150 nan 0.000 0.443 103 A N 0.049 122.787 122.820 -0.136 0.000 1.933 103 A HA -0.216 4.104 4.320 0.000 0.000 0.218 103 A C 1.886 179.494 177.584 0.041 0.000 1.175 103 A CA 1.754 53.722 52.037 -0.116 0.000 0.628 103 A CB -0.961 17.806 19.000 -0.389 0.000 0.814 103 A HN 0.707 nan 8.150 nan 0.000 0.444 104 N N -1.020 117.673 118.700 -0.011 0.000 2.205 104 N HA -0.209 4.531 4.740 0.000 0.000 0.186 104 N C 1.757 177.291 175.510 0.039 0.000 1.015 104 N CA 1.185 54.257 53.050 0.037 0.000 0.862 104 N CB -0.346 38.147 38.487 0.010 0.000 0.986 104 N HN 0.603 nan 8.380 nan 0.000 0.429 105 c N 0.366 118.937 118.600 -0.048 0.000 2.388 105 c HA -0.186 4.384 4.570 0.000 0.000 0.277 105 c C 2.103 176.180 174.090 -0.021 0.000 1.210 105 c CA 0.787 57.067 56.329 -0.082 0.000 1.743 105 c CB -1.549 40.845 42.510 -0.194 0.000 2.047 105 c HN 0.414 nan 8.230 nan 0.000 0.458 106 F N 0.317 120.207 119.950 -0.100 0.000 2.064 106 F HA -0.303 4.224 4.527 0.000 0.000 0.292 106 F C 2.307 178.086 175.800 -0.035 0.000 1.107 106 F CA 2.677 60.570 58.000 -0.178 0.000 1.243 106 F CB -1.542 37.184 39.000 -0.457 0.000 0.949 106 F HN 0.501 nan 8.300 nan 0.000 0.506 107 H N -0.663 118.478 119.070 0.119 0.000 2.289 107 H HA -0.246 4.310 4.556 0.000 0.000 0.296 107 H C 2.438 177.798 175.328 0.053 0.000 1.091 107 H CA 1.448 57.532 56.048 0.061 0.000 1.274 107 H CB -0.227 29.561 29.762 0.043 0.000 1.364 107 H HN 0.261 nan 8.280 nan 0.000 0.490 108 Q N 0.262 120.163 119.800 0.169 0.000 2.344 108 Q HA -0.187 4.153 4.340 0.000 0.000 0.212 108 Q C -0.226 175.832 176.000 0.097 0.000 0.991 108 Q CA 1.681 57.526 55.803 0.071 0.000 0.897 108 Q CB -0.003 28.754 28.738 0.033 0.000 0.915 108 Q HN 0.723 nan 8.270 nan 0.000 0.438 109 N N -1.821 116.961 118.700 0.137 0.000 2.581 109 N HA 0.025 4.765 4.740 0.000 0.000 0.274 109 N C -0.208 175.407 175.510 0.175 0.000 1.629 109 N CA -0.163 52.969 53.050 0.138 0.000 0.884 109 N CB -0.235 38.323 38.487 0.119 0.000 1.423 109 N HN 0.134 nan 8.380 nan 0.000 0.507 110 K N -0.510 119.991 120.400 0.169 0.000 2.574 110 K HA 0.068 4.388 4.320 0.000 0.000 0.193 110 K C 0.576 177.255 176.600 0.132 0.000 1.035 110 K CA 0.648 57.015 56.287 0.133 0.000 0.982 110 K CB -0.028 32.505 32.500 0.054 0.000 0.795 110 K HN 0.234 nan 8.250 nan 0.000 0.491 111 N N 0.919 119.709 118.700 0.149 0.000 2.388 111 N HA -0.057 4.683 4.740 0.000 0.000 0.176 111 N C 0.607 176.227 175.510 0.184 0.000 1.062 111 N CA 0.818 53.953 53.050 0.142 0.000 0.895 111 N CB 0.444 38.995 38.487 0.106 0.000 1.018 111 N HN 0.281 nan 8.380 nan 0.000 0.456 112 T N -1.590 113.084 114.554 0.200 0.000 3.434 112 T HA 0.009 4.359 4.350 0.000 0.000 0.249 112 T C -0.258 174.620 174.700 0.296 0.000 1.050 112 T CA -0.191 62.033 62.100 0.206 0.000 0.952 112 T CB -0.748 68.223 68.868 0.171 0.000 1.046 112 T HN 0.101 nan 8.240 nan 0.000 0.590 113 Y N 3.107 123.511 120.300 0.173 0.000 2.342 113 Y HA 0.521 5.071 4.550 0.000 0.000 0.334 113 Y C -0.740 175.302 175.900 0.237 0.000 1.067 113 Y CA -2.055 56.183 58.100 0.230 0.000 1.128 113 Y CB 1.089 39.616 38.460 0.112 0.000 1.200 113 Y HN 0.328 nan 8.280 nan 0.000 0.464 114 N N 5.696 124.439 118.700 0.072 0.000 2.410 114 N HA 0.160 4.900 4.740 0.000 0.000 0.287 114 N C -0.028 175.475 175.510 -0.011 0.000 1.044 114 N CA -0.790 52.313 53.050 0.088 0.000 0.881 114 N CB 2.029 40.512 38.487 -0.007 0.000 1.405 114 N HN 0.855 nan 8.380 nan 0.000 0.490 115 K N 2.438 122.945 120.400 0.178 0.000 2.218 115 K HA -0.260 4.060 4.320 0.000 0.000 0.205 115 K C 1.270 177.900 176.600 0.050 0.000 1.046 115 K CA 1.539 57.947 56.287 0.202 0.000 0.933 115 K CB -0.134 32.492 32.500 0.210 0.000 0.728 115 K HN 0.717 nan 8.250 nan 0.000 0.454 116 N N -0.855 117.796 118.700 -0.081 0.000 2.144 116 N HA -0.246 4.494 4.740 0.000 0.000 0.195 116 N C 0.698 176.023 175.510 -0.308 0.000 1.006 116 N CA 1.564 54.461 53.050 -0.255 0.000 0.880 116 N CB -0.080 38.130 38.487 -0.462 0.000 1.018 116 N HN 0.288 nan 8.380 nan 0.000 0.443 117 Y N 0.358 120.563 120.300 -0.157 0.000 2.458 117 Y HA 0.309 4.859 4.550 0.000 0.000 0.256 117 Y C 0.343 176.074 175.900 -0.283 0.000 1.159 117 Y CA -0.238 57.685 58.100 -0.295 0.000 1.261 117 Y CB 0.236 38.353 38.460 -0.571 0.000 1.119 117 Y HN -0.168 nan 8.280 nan 0.000 0.524 118 K N 0.701 121.132 120.400 0.052 0.000 2.485 118 K HA -0.037 4.283 4.320 0.000 0.000 0.277 118 K C -0.199 176.537 176.600 0.227 0.000 0.990 118 K CA 0.155 56.500 56.287 0.097 0.000 0.994 118 K CB -0.033 32.656 32.500 0.315 0.000 0.906 118 K HN 0.246 nan 8.250 nan 0.000 0.488 119 F N -0.096 119.921 119.950 0.111 0.000 2.943 119 F HA -0.288 4.239 4.527 0.000 0.000 0.258 119 F C 0.595 176.413 175.800 0.030 0.000 0.995 119 F CA -0.214 57.827 58.000 0.069 0.000 0.896 119 F CB -1.923 37.106 39.000 0.049 0.000 0.821 119 F HN 0.438 nan 8.300 nan 0.000 0.828 120 L N -0.136 121.155 121.223 0.113 0.000 2.371 120 L HA 0.242 4.582 4.340 0.000 0.000 0.234 120 L C 1.035 177.945 176.870 0.066 0.000 1.230 120 L CA 0.628 55.510 54.840 0.070 0.000 0.825 120 L CB 0.395 42.450 42.059 -0.007 0.000 1.157 120 L HN 0.518 nan 8.230 nan 0.000 0.565 121 S N -0.926 114.795 115.700 0.034 0.000 2.568 121 S HA 0.365 4.835 4.470 0.000 0.000 0.293 121 S C -0.298 174.304 174.600 0.003 0.000 1.089 121 S CA -0.641 57.574 58.200 0.024 0.000 0.945 121 S CB 1.779 64.991 63.200 0.020 0.000 1.077 121 S HN 0.653 nan 8.310 nan 0.000 0.485 125 R N 0.209 120.700 120.500 -0.015 0.000 2.417 125 R HA -0.016 4.324 4.340 0.000 0.000 0.220 125 R C 0.039 176.302 176.300 -0.061 0.000 1.128 125 R CA 1.293 57.377 56.100 -0.027 0.000 1.048 125 R CB -0.652 29.639 30.300 -0.014 0.000 0.835 125 R HN 0.421 nan 8.270 nan 0.000 0.483 126 c N -0.866 117.695 118.600 -0.065 0.000 2.955 126 c HA 0.333 4.903 4.570 0.000 0.000 0.229 126 c C 0.967 175.017 174.090 -0.067 0.000 1.842 126 c CA -0.854 55.419 56.329 -0.094 0.000 1.539 126 c CB -0.038 42.383 42.510 -0.148 0.000 2.869 126 c HN 0.259 nan 8.230 nan 0.000 0.503 127 R N 0.700 121.177 120.500 -0.040 0.000 2.240 127 R HA 0.078 4.418 4.340 0.000 0.000 0.203 127 R C 0.960 177.251 176.300 -0.015 0.000 1.011 127 R CA 0.493 56.579 56.100 -0.023 0.000 1.007 127 R CB -0.292 30.000 30.300 -0.013 0.000 0.911 127 R HN 0.612 nan 8.270 nan 0.000 0.468 128 Q N 0.289 120.078 119.800 -0.018 0.000 2.379 128 Q HA -0.031 4.309 4.340 0.000 0.000 0.320 128 Q C 0.132 176.141 176.000 0.016 0.000 1.153 128 Q CA 0.805 56.607 55.803 -0.001 0.000 0.993 128 Q CB -0.239 28.498 28.738 -0.001 0.000 1.265 128 Q HN 0.262 nan 8.270 nan 0.000 0.423 129 T N -1.772 112.799 114.554 0.029 0.000 2.932 129 T HA 0.164 4.514 4.350 0.000 0.000 0.312 129 T C 0.191 174.939 174.700 0.079 0.000 1.071 129 T CA -0.397 61.730 62.100 0.044 0.000 1.128 129 T CB 0.358 69.249 68.868 0.039 0.000 0.984 129 T HN 0.620 nan 8.240 nan 0.000 0.549 130 S N 0.911 116.664 115.700 0.090 0.000 2.711 130 S HA 0.047 4.518 4.470 0.000 0.000 0.335 130 S C 0.207 174.922 174.600 0.192 0.000 1.175 130 S CA -0.644 57.645 58.200 0.147 0.000 1.372 130 S CB -0.502 62.763 63.200 0.108 0.000 1.337 130 S HN 0.884 nan 8.310 nan 0.000 0.572 131 E N 3.732 124.099 120.200 0.277 0.000 2.614 131 E HA -0.056 4.294 4.350 0.000 0.000 0.245 131 E C 0.148 176.942 176.600 0.324 0.000 1.039 131 E CA 0.467 57.015 56.400 0.247 0.000 0.948 131 E CB 0.099 29.945 29.700 0.245 0.000 0.937 131 E HN 0.720 nan 8.360 nan 0.000 0.498 132 Q N 3.137 123.053 119.800 0.194 0.000 2.394 132 Q HA 0.144 4.484 4.340 0.000 0.000 0.248 132 Q C 0.282 176.440 176.000 0.263 0.000 0.992 132 Q CA -0.634 55.283 55.803 0.189 0.000 0.888 132 Q CB 0.729 29.523 28.738 0.094 0.000 1.257 132 Q HN 0.640 nan 8.270 nan 0.000 0.462 133 c N 0.000 118.748 118.600 0.247 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.495 56.329 0.276 0.000 1.963 133 c CB 0.000 42.587 42.510 0.128 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568