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 1bet_1_A DATA FIRST_RESID 10 DATA SEQUENCE GEFSVcDSVS VWVGDKTTAT DIKGKEVTVL AEVNINNSVF RQYFFETKcR DATA SEQUENCE ASNPVESGcR GIDSKHWNSY cTTTHTFVKA LTTDEKQAAW RFIRIDTAcV DATA SEQUENCE cVLSRKA 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 10 G C 0.000 174.975 174.900 0.126 0.000 0.946 10 G CA 0.000 45.164 45.100 0.107 0.000 0.502 11 E N -0.091 120.157 120.200 0.081 0.000 2.197 11 E HA 0.575 4.927 4.350 0.002 0.000 0.281 11 E C -1.243 175.414 176.600 0.094 0.000 0.995 11 E CA -0.377 56.023 56.400 -0.000 0.000 0.808 11 E CB 1.659 31.344 29.700 -0.025 0.000 1.093 11 E HN 0.452 nan 8.360 nan 0.000 0.394 12 F N -0.908 119.041 119.950 -0.002 0.000 2.601 12 F HA 0.494 5.021 4.527 0.001 0.000 0.309 12 F C -0.196 175.599 175.800 -0.007 0.000 1.089 12 F CA -1.236 56.762 58.000 -0.003 0.000 0.940 12 F CB 1.153 40.153 39.000 -0.001 0.000 1.273 12 F HN 0.208 nan 8.300 nan 0.000 0.450 13 S N 0.851 116.634 115.700 0.139 0.000 2.603 13 S HA 0.306 4.777 4.470 0.002 0.000 0.268 13 S C 0.819 175.504 174.600 0.142 0.000 1.317 13 S CA -0.370 57.862 58.200 0.052 0.000 1.012 13 S CB 1.497 64.722 63.200 0.040 0.000 0.926 13 S HN 0.717 nan 8.310 nan 0.000 0.539 14 V N 1.942 121.883 119.914 0.045 0.000 2.548 14 V HA 0.032 4.153 4.120 0.002 0.000 0.249 14 V C 0.483 176.609 176.094 0.053 0.000 1.055 14 V CA 1.028 63.359 62.300 0.051 0.000 1.065 14 V CB 0.044 31.849 31.823 -0.029 0.000 0.681 14 V HN 0.879 nan 8.190 nan 0.000 0.462 15 c N 0.629 119.246 118.600 0.030 0.000 2.396 15 c HA 0.451 5.022 4.570 0.002 0.000 0.321 15 c C -0.491 173.615 174.090 0.027 0.000 1.233 15 c CA -1.505 54.835 56.329 0.018 0.000 1.440 15 c CB 0.807 43.308 42.510 -0.015 0.000 2.110 15 c HN 0.409 nan 8.230 nan 0.000 0.473 16 D N 1.796 122.214 120.400 0.031 0.000 2.382 16 D HA 0.347 4.988 4.640 0.002 0.000 0.245 16 D C 0.035 176.339 176.300 0.007 0.000 1.120 16 D CA 0.668 54.683 54.000 0.025 0.000 0.890 16 D CB 1.240 42.052 40.800 0.019 0.000 1.201 16 D HN 0.550 nan 8.370 nan 0.000 0.433 17 S N 0.510 116.211 115.700 0.002 0.000 2.570 17 S HA 0.653 5.124 4.470 0.002 0.000 0.286 17 S C -1.346 173.241 174.600 -0.022 0.000 1.099 17 S CA -0.697 57.492 58.200 -0.017 0.000 0.913 17 S CB 1.292 64.482 63.200 -0.017 0.000 1.085 17 S HN 0.111 nan 8.310 nan 0.000 0.480 18 V N 3.216 123.103 119.914 -0.045 0.000 2.482 18 V HA 0.557 4.678 4.120 0.002 0.000 0.295 18 V C -0.600 175.436 176.094 -0.097 0.000 1.026 18 V CA -0.579 61.694 62.300 -0.044 0.000 0.856 18 V CB 1.677 33.480 31.823 -0.033 0.000 1.001 18 V HN 0.904 nan 8.190 nan 0.000 0.424 19 S N 3.786 119.424 115.700 -0.103 0.000 2.501 19 S HA 0.904 5.375 4.470 0.002 0.000 0.301 19 S C -0.420 174.084 174.600 -0.159 0.000 1.096 19 S CA -0.729 57.319 58.200 -0.252 0.000 1.063 19 S CB 2.051 65.091 63.200 -0.267 0.000 1.042 19 S HN 0.941 nan 8.310 nan 0.000 0.494 20 V N -1.067 118.696 119.914 -0.251 0.000 3.048 20 V HA 0.641 4.762 4.120 0.002 0.000 0.303 20 V C -1.833 174.257 176.094 -0.007 0.000 1.214 20 V CA -1.284 61.007 62.300 -0.015 0.000 0.984 20 V CB 0.955 32.798 31.823 0.033 0.000 1.054 20 V HN 0.924 nan 8.190 nan 0.000 0.430 21 W N 1.588 123.008 121.300 0.200 0.000 2.315 21 W HA 0.691 5.352 4.660 0.001 0.000 0.316 21 W C -0.213 176.449 176.519 0.238 0.000 1.211 21 W CA -0.278 57.226 57.345 0.266 0.000 1.201 21 W CB 1.772 31.355 29.460 0.206 0.000 1.184 21 W HN 0.560 nan 8.180 nan 0.000 0.544 22 V N 3.680 123.898 119.914 0.507 0.000 2.357 22 V HA 0.468 4.590 4.120 0.002 0.000 0.284 22 V C 0.561 176.905 176.094 0.417 0.000 1.018 22 V CA -0.418 62.112 62.300 0.383 0.000 0.841 22 V CB 1.139 33.145 31.823 0.305 0.000 0.991 22 V HN 0.836 nan 8.190 nan 0.000 0.437 23 G N 2.624 111.593 108.800 0.281 0.000 3.377 23 G HA2 0.182 4.143 3.960 0.002 0.000 0.257 23 G HA3 0.182 4.143 3.960 0.002 0.000 0.257 23 G C 0.226 175.107 174.900 -0.032 0.000 1.038 23 G CA 0.212 45.310 45.100 -0.003 0.000 0.809 23 G HN 0.749 nan 8.290 nan 0.000 0.526 24 D N -0.043 120.398 120.400 0.068 0.000 2.837 24 D HA 0.108 4.749 4.640 0.002 0.000 0.340 24 D C 0.132 176.472 176.300 0.067 0.000 1.451 24 D CA -0.492 53.536 54.000 0.047 0.000 0.798 24 D CB -0.174 40.657 40.800 0.052 0.000 1.169 24 D HN 0.150 nan 8.370 nan 0.000 0.449 25 K N 0.531 120.996 120.400 0.109 0.000 2.350 25 K HA 0.193 4.514 4.320 0.002 0.000 0.279 25 K C 0.986 177.610 176.600 0.041 0.000 1.027 25 K CA 0.315 56.653 56.287 0.085 0.000 0.969 25 K CB 0.904 33.480 32.500 0.127 0.000 0.954 25 K HN 0.095 nan 8.250 nan 0.000 0.474 26 T N -1.145 113.414 114.554 0.009 0.000 3.026 26 T HA 0.064 4.415 4.350 0.002 0.000 0.245 26 T C 0.593 175.282 174.700 -0.019 0.000 1.004 26 T CA 0.403 62.503 62.100 -0.001 0.000 1.069 26 T CB 0.001 68.868 68.868 -0.001 0.000 1.005 26 T HN 0.668 nan 8.240 nan 0.000 0.472 27 T N -0.155 114.380 114.554 -0.032 0.000 2.901 27 T HA 0.857 5.208 4.350 0.002 0.000 0.293 27 T C -0.985 173.674 174.700 -0.069 0.000 1.084 27 T CA -0.573 61.501 62.100 -0.042 0.000 1.008 27 T CB 2.020 70.868 68.868 -0.032 0.000 1.170 27 T HN 0.725 nan 8.240 nan 0.000 0.509 28 A N 0.867 123.643 122.820 -0.073 0.000 2.606 28 A HA 0.754 5.075 4.320 0.002 0.000 0.293 28 A C -0.313 177.236 177.584 -0.057 0.000 1.082 28 A CA -1.012 50.968 52.037 -0.095 0.000 0.685 28 A CB 1.194 20.102 19.000 -0.155 0.000 1.284 28 A HN 0.894 nan 8.150 nan 0.000 0.408 29 T N 2.409 116.931 114.554 -0.054 0.000 2.817 29 T HA 0.461 4.812 4.350 0.002 0.000 0.293 29 T C -0.001 174.712 174.700 0.022 0.000 0.964 29 T CA -0.148 61.938 62.100 -0.023 0.000 1.085 29 T CB 0.609 69.452 68.868 -0.041 0.000 0.921 29 T HN 0.774 nan 8.240 nan 0.000 0.502 30 D N 2.145 122.577 120.400 0.054 0.000 2.451 30 D HA 0.144 4.786 4.640 0.002 0.000 0.259 30 D C 1.391 177.793 176.300 0.169 0.000 1.201 30 D CA -1.050 53.023 54.000 0.122 0.000 1.028 30 D CB 0.679 41.536 40.800 0.095 0.000 1.095 30 D HN 0.423 nan 8.370 nan 0.000 0.539 31 I N -0.490 120.205 120.570 0.209 0.000 2.264 31 I HA -0.242 3.929 4.170 0.002 0.000 0.248 31 I C 1.619 177.752 176.117 0.027 0.000 1.111 31 I CA 1.153 62.507 61.300 0.091 0.000 1.382 31 I CB 0.037 37.967 38.000 -0.117 0.000 1.060 31 I HN 0.196 nan 8.210 nan 0.000 0.418 32 K N 0.970 121.391 120.400 0.036 0.000 2.589 32 K HA 0.071 4.392 4.320 0.002 0.000 0.192 32 K C 1.311 177.924 176.600 0.022 0.000 1.029 32 K CA 0.868 57.166 56.287 0.018 0.000 1.031 32 K CB -0.314 32.200 32.500 0.023 0.000 0.821 32 K HN 0.613 nan 8.250 nan 0.000 0.502 33 G N 2.157 110.978 108.800 0.034 0.000 2.234 33 G HA2 -0.363 3.599 3.960 0.002 0.000 0.260 33 G HA3 -0.363 3.599 3.960 0.002 0.000 0.260 33 G C 0.127 175.034 174.900 0.012 0.000 0.987 33 G CA 0.847 45.958 45.100 0.020 0.000 0.625 33 G HN 0.508 nan 8.290 nan 0.000 0.532 34 K N 0.625 121.035 120.400 0.016 0.000 2.154 34 K HA 0.691 5.012 4.320 0.002 0.000 0.264 34 K C -0.160 176.442 176.600 0.004 0.000 1.008 34 K CA -0.680 55.612 56.287 0.008 0.000 0.937 34 K CB 1.315 33.820 32.500 0.008 0.000 1.002 34 K HN 0.020 nan 8.250 nan 0.000 0.469 35 E N 1.083 121.280 120.200 -0.004 0.000 2.338 35 E HA 0.227 4.578 4.350 0.002 0.000 0.272 35 E C -1.305 175.289 176.600 -0.011 0.000 1.029 35 E CA -0.406 55.987 56.400 -0.011 0.000 0.872 35 E CB 1.380 31.072 29.700 -0.014 0.000 1.015 35 E HN 0.428 nan 8.360 nan 0.000 0.417 36 V N 2.732 122.636 119.914 -0.017 0.000 3.078 36 V HA 0.441 4.563 4.120 0.002 0.000 0.311 36 V C -0.640 175.437 176.094 -0.027 0.000 1.138 36 V CA -0.615 61.674 62.300 -0.018 0.000 1.007 36 V CB 2.754 34.572 31.823 -0.010 0.000 1.045 36 V HN 0.736 nan 8.190 nan 0.000 0.432 37 T N 3.011 117.547 114.554 -0.030 0.000 2.845 37 T HA 0.495 4.846 4.350 0.002 0.000 0.288 37 T C -0.474 174.205 174.700 -0.036 0.000 0.980 37 T CA -0.129 61.953 62.100 -0.031 0.000 1.071 37 T CB 1.257 70.109 68.868 -0.028 0.000 0.941 37 T HN 0.425 nan 8.240 nan 0.000 0.487 38 V N 5.147 125.045 119.914 -0.026 0.000 2.407 38 V HA 0.301 4.422 4.120 0.002 0.000 0.278 38 V C 0.164 176.253 176.094 -0.008 0.000 1.037 38 V CA -0.748 61.546 62.300 -0.010 0.000 0.900 38 V CB 1.034 32.863 31.823 0.010 0.000 0.983 38 V HN 0.638 nan 8.190 nan 0.000 0.459 39 L N 3.680 124.882 121.223 -0.036 0.000 2.466 39 L HA 0.464 4.805 4.340 0.002 0.000 0.257 39 L C 1.267 178.123 176.870 -0.024 0.000 1.189 39 L CA 0.998 55.809 54.840 -0.048 0.000 0.813 39 L CB 0.940 42.941 42.059 -0.098 0.000 1.118 39 L HN 0.717 nan 8.230 nan 0.000 0.471 40 A N 0.546 123.348 122.820 -0.030 0.000 1.942 40 A HA 0.205 4.527 4.320 0.002 0.000 0.209 40 A C 0.528 178.088 177.584 -0.041 0.000 1.214 40 A CA 0.362 52.378 52.037 -0.034 0.000 0.686 40 A CB -0.012 18.967 19.000 -0.036 0.000 0.871 40 A HN 0.687 nan 8.150 nan 0.000 0.460 41 E N -0.081 120.104 120.200 -0.024 0.000 2.212 41 E HA 0.485 4.837 4.350 0.002 0.000 0.268 41 E C -1.326 175.288 176.600 0.023 0.000 0.902 41 E CA -0.775 55.630 56.400 0.008 0.000 0.779 41 E CB 2.429 32.133 29.700 0.007 0.000 1.172 41 E HN 0.285 nan 8.360 nan 0.000 0.409 42 V N 0.405 120.375 119.914 0.094 0.000 2.628 42 V HA 0.561 4.682 4.120 0.002 0.000 0.306 42 V C -0.559 175.650 176.094 0.191 0.000 1.045 42 V CA -0.939 61.425 62.300 0.107 0.000 0.905 42 V CB 1.835 33.751 31.823 0.155 0.000 0.997 42 V HN 0.569 nan 8.190 nan 0.000 0.436 43 N N 3.897 122.691 118.700 0.156 0.000 2.444 43 N HA 0.571 5.312 4.740 0.002 0.000 0.262 43 N C -1.006 174.620 175.510 0.193 0.000 0.974 43 N CA -0.620 52.530 53.050 0.166 0.000 0.933 43 N CB 1.165 39.713 38.487 0.102 0.000 1.137 43 N HN 0.874 nan 8.380 nan 0.000 0.498 44 I N 0.440 121.141 120.570 0.218 0.000 2.410 44 I HA 0.492 4.663 4.170 0.002 0.000 0.286 44 I C -0.328 175.870 176.117 0.134 0.000 1.009 44 I CA -0.854 60.536 61.300 0.149 0.000 1.111 44 I CB 0.925 38.969 38.000 0.073 0.000 1.262 44 I HN 0.359 nan 8.210 nan 0.000 0.443 45 N N 5.088 123.846 118.700 0.096 0.000 2.607 45 N HA -0.257 4.484 4.740 0.002 0.000 0.285 45 N C -0.076 175.483 175.510 0.080 0.000 1.151 45 N CA 0.949 54.044 53.050 0.075 0.000 0.749 45 N CB -0.966 37.554 38.487 0.056 0.000 0.923 45 N HN 0.847 nan 8.380 nan 0.000 0.552 46 N N -2.873 115.870 118.700 0.073 0.000 2.690 46 N HA -0.235 4.506 4.740 0.002 0.000 0.249 46 N C -0.879 174.667 175.510 0.060 0.000 1.125 46 N CA 1.685 54.770 53.050 0.058 0.000 0.794 46 N CB -1.267 37.245 38.487 0.042 0.000 1.152 46 N HN 0.827 nan 8.380 nan 0.000 0.571 47 S N -2.045 113.711 115.700 0.093 0.000 2.538 47 S HA 0.773 5.244 4.470 0.002 0.000 0.288 47 S C -0.010 174.677 174.600 0.144 0.000 1.108 47 S CA -0.502 57.750 58.200 0.087 0.000 0.971 47 S CB 2.767 66.026 63.200 0.100 0.000 1.041 47 S HN 0.432 nan 8.310 nan 0.000 0.483 48 V N -0.082 119.863 119.914 0.052 0.000 2.834 48 V HA 0.875 4.996 4.120 0.002 0.000 0.313 48 V C -1.090 174.980 176.094 -0.041 0.000 1.060 48 V CA -0.825 61.526 62.300 0.085 0.000 0.989 48 V CB 0.706 32.543 31.823 0.024 0.000 1.041 48 V HN 0.821 nan 8.190 nan 0.000 0.459 49 F N 1.006 120.978 119.950 0.035 0.000 2.569 49 F HA 0.662 5.190 4.527 0.002 0.000 0.312 49 F C 0.114 175.921 175.800 0.011 0.000 1.109 49 F CA -0.681 57.344 58.000 0.043 0.000 0.919 49 F CB 2.166 41.205 39.000 0.066 0.000 1.211 49 F HN 0.706 nan 8.300 nan 0.000 0.446 50 R N 2.329 122.891 120.500 0.103 0.000 2.459 50 R HA 0.358 4.699 4.340 0.002 0.000 0.281 50 R C -0.764 175.483 176.300 -0.088 0.000 1.050 50 R CA -0.432 55.636 56.100 -0.052 0.000 1.055 50 R CB 0.812 31.012 30.300 -0.166 0.000 1.045 50 R HN 0.680 nan 8.270 nan 0.000 0.495 51 Q N 3.035 122.719 119.800 -0.193 0.000 2.294 51 Q HA 0.147 4.488 4.340 0.002 0.000 0.257 51 Q C -1.317 174.360 176.000 -0.539 0.000 0.955 51 Q CA 0.031 55.692 55.803 -0.237 0.000 0.936 51 Q CB 1.135 29.800 28.738 -0.121 0.000 1.188 51 Q HN 0.498 nan 8.270 nan 0.000 0.420 52 Y N 1.543 121.646 120.300 -0.328 0.000 2.487 52 Y HA 0.509 5.061 4.550 0.004 0.000 0.337 52 Y C -0.622 175.003 175.900 -0.460 0.000 1.076 52 Y CA -0.739 57.260 58.100 -0.168 0.000 1.115 52 Y CB 1.310 39.877 38.460 0.178 0.000 1.235 52 Y HN 0.444 nan 8.280 nan 0.000 0.468 53 F N 2.216 122.458 119.950 0.487 0.000 2.561 53 F HA 0.321 4.849 4.527 0.002 0.000 0.313 53 F C -1.022 174.853 175.800 0.124 0.000 1.126 53 F CA -1.112 57.040 58.000 0.254 0.000 0.918 53 F CB 1.277 40.358 39.000 0.135 0.000 1.199 53 F HN 0.254 nan 8.300 nan 0.000 0.444 54 F N 4.196 124.037 119.950 -0.183 0.000 2.371 54 F HA 0.481 5.008 4.527 0.000 0.000 0.363 54 F C -0.247 175.397 175.800 -0.260 0.000 1.122 54 F CA -0.457 57.149 58.000 -0.656 0.000 1.129 54 F CB 0.340 38.674 39.000 -1.111 0.000 1.173 54 F HN 0.501 nan 8.300 nan 0.000 0.489 55 E N 3.504 123.303 120.200 -0.668 0.000 2.227 55 E HA 0.483 4.835 4.350 0.002 0.000 0.268 55 E C -0.977 175.272 176.600 -0.585 0.000 0.907 55 E CA -1.099 55.023 56.400 -0.463 0.000 0.786 55 E CB 2.166 31.737 29.700 -0.215 0.000 1.191 55 E HN 0.408 nan 8.360 nan 0.000 0.411 56 T N 2.077 116.388 114.554 -0.405 0.000 2.881 56 T HA 0.436 4.787 4.350 0.002 0.000 0.290 56 T C -0.705 173.882 174.700 -0.188 0.000 1.000 56 T CA -0.756 61.158 62.100 -0.309 0.000 0.978 56 T CB 1.298 70.000 68.868 -0.276 0.000 0.997 56 T HN 0.220 nan 8.240 nan 0.000 0.443 57 K N 0.787 121.104 120.400 -0.138 0.000 2.400 57 K HA 0.693 5.015 4.320 0.002 0.000 0.246 57 K C -0.741 175.819 176.600 -0.066 0.000 0.995 57 K CA -0.572 55.659 56.287 -0.093 0.000 0.840 57 K CB 1.518 33.975 32.500 -0.072 0.000 1.293 57 K HN 0.588 nan 8.250 nan 0.000 0.445 58 c N 1.628 120.200 118.600 -0.046 0.000 2.601 58 c HA 0.195 4.766 4.570 0.002 0.000 0.409 58 c C 2.012 176.092 174.090 -0.016 0.000 1.293 58 c CA -0.262 56.053 56.329 -0.025 0.000 2.101 58 c CB 0.237 42.743 42.510 -0.007 0.000 2.639 58 c HN 0.886 nan 8.230 nan 0.000 0.592 59 R N 1.343 121.838 120.500 -0.008 0.000 2.127 59 R HA 0.231 4.572 4.340 0.002 0.000 0.217 59 R C 0.349 176.652 176.300 0.005 0.000 1.074 59 R CA 1.350 57.449 56.100 -0.003 0.000 0.991 59 R CB 0.121 30.420 30.300 -0.000 0.000 0.895 59 R HN 0.856 nan 8.270 nan 0.000 0.450 60 A N -0.929 121.899 122.820 0.013 0.000 2.594 60 A HA 0.382 4.703 4.320 0.002 0.000 0.296 60 A C -0.007 177.601 177.584 0.040 0.000 1.061 60 A CA -0.619 51.431 52.037 0.022 0.000 0.689 60 A CB 1.576 20.588 19.000 0.020 0.000 1.280 60 A HN 0.115 nan 8.150 nan 0.000 0.406 61 S N 0.324 116.057 115.700 0.055 0.000 2.453 61 S HA -0.030 4.441 4.470 0.002 0.000 0.231 61 S C 0.493 175.159 174.600 0.110 0.000 1.005 61 S CA 1.496 59.759 58.200 0.105 0.000 0.949 61 S CB -0.276 62.984 63.200 0.100 0.000 0.774 61 S HN 0.643 nan 8.310 nan 0.000 0.510 62 N N 0.818 119.559 118.700 0.069 0.000 2.790 62 N HA 0.245 4.987 4.740 0.002 0.000 0.256 62 N C -2.254 173.281 175.510 0.042 0.000 1.409 62 N CA -1.264 51.825 53.050 0.064 0.000 0.799 62 N CB 1.475 39.996 38.487 0.056 0.000 1.170 62 N HN 0.064 nan 8.380 nan 0.000 0.507 63 P HA -0.089 nan 4.420 nan 0.000 0.225 63 P C 0.053 177.364 177.300 0.017 0.000 1.148 63 P CA 0.817 63.931 63.100 0.023 0.000 0.779 63 P CB 0.896 32.611 31.700 0.026 0.000 0.780 64 V N -0.684 119.246 119.914 0.027 0.000 3.040 64 V HA 0.138 4.259 4.120 0.002 0.000 0.312 64 V C 1.112 177.223 176.094 0.028 0.000 1.115 64 V CA -0.434 61.879 62.300 0.021 0.000 0.998 64 V CB 2.281 34.120 31.823 0.026 0.000 1.042 64 V HN -0.296 nan 8.190 nan 0.000 0.433 65 E N 1.017 121.231 120.200 0.023 0.000 2.160 65 E HA -0.167 4.184 4.350 0.002 0.000 0.195 65 E C 1.917 178.538 176.600 0.035 0.000 0.991 65 E CA 1.709 58.124 56.400 0.024 0.000 0.810 65 E CB -0.055 29.655 29.700 0.017 0.000 0.742 65 E HN 0.795 nan 8.360 nan 0.000 0.466 66 S N -1.530 114.195 115.700 0.041 0.000 2.562 66 S HA 0.311 4.783 4.470 0.002 0.000 0.221 66 S C 1.138 175.782 174.600 0.074 0.000 0.975 66 S CA 0.301 58.533 58.200 0.053 0.000 0.918 66 S CB 0.405 63.636 63.200 0.052 0.000 0.772 66 S HN 0.371 nan 8.310 nan 0.000 0.531 67 G N 0.279 109.123 108.800 0.074 0.000 2.130 67 G HA2 -0.062 3.899 3.960 0.002 0.000 0.151 67 G HA3 -0.062 3.899 3.960 0.002 0.000 0.151 67 G C -0.438 174.504 174.900 0.069 0.000 1.173 67 G CA -0.411 44.744 45.100 0.093 0.000 1.278 67 G HN 0.616 nan 8.290 nan 0.000 0.479 68 c N 1.578 120.209 118.600 0.052 0.000 2.500 68 c HA 0.744 5.315 4.570 0.002 0.000 0.367 68 c C 1.119 175.243 174.090 0.057 0.000 1.283 68 c CA -0.573 55.777 56.329 0.035 0.000 2.456 68 c CB 0.320 42.827 42.510 -0.004 0.000 2.457 68 c HN 0.691 nan 8.230 nan 0.000 0.632 69 R N 0.632 121.181 120.500 0.080 0.000 2.490 69 R HA 0.432 4.774 4.340 0.002 0.000 0.280 69 R C 1.334 177.714 176.300 0.133 0.000 1.077 69 R CA 0.883 57.059 56.100 0.128 0.000 1.065 69 R CB 0.065 30.496 30.300 0.218 0.000 1.003 69 R HN 1.174 nan 8.270 nan 0.000 0.470 70 G N 1.751 110.635 108.800 0.140 0.000 2.245 70 G HA2 -0.301 3.660 3.960 0.002 0.000 0.264 70 G HA3 -0.301 3.660 3.960 0.002 0.000 0.264 70 G C 0.231 175.178 174.900 0.078 0.000 0.985 70 G CA 0.012 45.179 45.100 0.111 0.000 0.625 70 G HN 0.437 nan 8.290 nan 0.000 0.536 71 I N 1.459 122.074 120.570 0.075 0.000 2.836 71 I HA 0.279 4.451 4.170 0.002 0.000 0.285 71 I C 0.772 176.983 176.117 0.156 0.000 1.174 71 I CA -0.768 60.587 61.300 0.091 0.000 1.405 71 I CB 0.982 39.028 38.000 0.077 0.000 1.385 71 I HN 0.208 nan 8.210 nan 0.000 0.594 72 D N 2.606 123.165 120.400 0.265 0.000 2.508 72 D HA 0.064 4.705 4.640 0.002 0.000 0.224 72 D C 1.130 177.576 176.300 0.244 0.000 1.171 72 D CA 0.227 54.394 54.000 0.279 0.000 1.006 72 D CB 0.335 41.366 40.800 0.385 0.000 1.073 72 D HN 0.540 nan 8.370 nan 0.000 0.513 73 S N 2.782 118.558 115.700 0.127 0.000 2.440 73 S HA -0.280 4.191 4.470 0.002 0.000 0.238 73 S C 1.838 176.414 174.600 -0.039 0.000 1.010 73 S CA 0.679 58.922 58.200 0.071 0.000 0.972 73 S CB -0.192 63.038 63.200 0.051 0.000 0.774 73 S HN 0.562 nan 8.310 nan 0.000 0.501 74 K N 1.118 121.437 120.400 -0.135 0.000 2.097 74 K HA -0.161 4.160 4.320 0.002 0.000 0.206 74 K C 1.583 177.878 176.600 -0.509 0.000 1.049 74 K CA 1.704 57.803 56.287 -0.314 0.000 0.933 74 K CB -0.186 32.083 32.500 -0.385 0.000 0.717 74 K HN 0.645 nan 8.250 nan 0.000 0.442 75 H N -2.628 116.284 119.070 -0.263 0.000 2.681 75 H HA 0.176 4.733 4.556 0.002 0.000 0.268 75 H C -0.480 174.411 175.328 -0.727 0.000 0.967 75 H CA -0.079 55.605 56.048 -0.607 0.000 1.233 75 H CB 0.362 29.513 29.762 -1.019 0.000 1.445 75 H HN 0.081 nan 8.280 nan 0.000 0.494 76 W N 1.330 122.693 121.300 0.105 0.000 2.666 76 W HA 0.387 5.048 4.660 0.002 0.000 0.334 76 W C -0.556 175.993 176.519 0.049 0.000 1.051 76 W CA -0.895 56.493 57.345 0.072 0.000 1.224 76 W CB 0.978 30.474 29.460 0.061 0.000 1.405 76 W HN -0.097 nan 8.180 nan 0.000 0.513 77 N N 1.095 119.992 118.700 0.329 0.000 2.466 77 N HA 0.679 5.420 4.740 0.002 0.000 0.294 77 N C -0.798 174.842 175.510 0.217 0.000 1.129 77 N CA -0.438 52.746 53.050 0.223 0.000 0.931 77 N CB 1.498 40.097 38.487 0.185 0.000 1.193 77 N HN 0.440 nan 8.380 nan 0.000 0.500 78 S N 0.088 115.897 115.700 0.182 0.000 2.588 78 S HA 0.624 5.095 4.470 0.002 0.000 0.269 78 S C -1.638 173.083 174.600 0.202 0.000 1.157 78 S CA -0.949 57.312 58.200 0.103 0.000 0.824 78 S CB 1.164 64.380 63.200 0.027 0.000 1.126 78 S HN 0.672 nan 8.310 nan 0.000 0.464 79 Y N -2.445 117.869 120.300 0.023 0.000 2.656 79 Y HA 0.815 5.366 4.550 0.002 0.000 0.334 79 Y C -1.023 174.878 175.900 0.002 0.000 1.179 79 Y CA -1.530 56.579 58.100 0.014 0.000 1.050 79 Y CB 0.191 38.659 38.460 0.014 0.000 1.308 79 Y HN 0.876 nan 8.280 nan 0.000 0.456 80 c N 1.119 119.763 118.600 0.073 0.000 2.364 80 c HA 0.866 5.437 4.570 0.002 0.000 0.356 80 c C 0.214 174.359 174.090 0.093 0.000 1.201 80 c CA -0.185 56.133 56.329 -0.019 0.000 2.227 80 c CB 1.240 43.755 42.510 0.008 0.000 2.387 80 c HN 0.859 nan 8.230 nan 0.000 0.546 81 T N 0.601 115.159 114.554 0.007 0.000 2.916 81 T HA 0.477 4.828 4.350 0.002 0.000 0.305 81 T C -0.716 173.961 174.700 -0.038 0.000 1.119 81 T CA -0.183 61.951 62.100 0.057 0.000 1.008 81 T CB 1.356 70.295 68.868 0.118 0.000 1.129 81 T HN 0.707 nan 8.240 nan 0.000 0.480 82 T N 3.667 118.187 114.554 -0.056 0.000 2.817 82 T HA 0.533 4.884 4.350 0.002 0.000 0.293 82 T C 0.436 174.948 174.700 -0.312 0.000 0.964 82 T CA -0.520 61.493 62.100 -0.144 0.000 1.085 82 T CB 0.722 69.523 68.868 -0.112 0.000 0.921 82 T HN 0.796 nan 8.240 nan 0.000 0.502 83 T N 0.796 115.132 114.554 -0.363 0.000 2.943 83 T HA 0.542 4.893 4.350 0.002 0.000 0.284 83 T C -0.616 173.695 174.700 -0.649 0.000 1.015 83 T CA -1.051 60.730 62.100 -0.531 0.000 1.042 83 T CB 0.971 69.689 68.868 -0.250 0.000 1.055 83 T HN 0.634 nan 8.240 nan 0.000 0.500 84 H N -0.333 118.659 119.070 -0.130 0.000 2.622 84 H HA 0.648 5.206 4.556 0.002 0.000 0.363 84 H C -0.062 175.097 175.328 -0.281 0.000 1.151 84 H CA -0.750 55.160 56.048 -0.230 0.000 1.184 84 H CB 1.950 31.503 29.762 -0.348 0.000 1.643 84 H HN 0.766 nan 8.280 nan 0.000 0.531 85 T N 0.371 114.809 114.554 -0.193 0.000 2.844 85 T HA 0.607 4.958 4.350 0.002 0.000 0.274 85 T C -1.252 173.157 174.700 -0.485 0.000 0.991 85 T CA -0.515 61.486 62.100 -0.165 0.000 0.983 85 T CB 0.688 69.555 68.868 -0.003 0.000 1.310 85 T HN 0.317 nan 8.240 nan 0.000 0.596 86 F N 0.534 120.545 119.950 0.102 0.000 2.547 86 F HA 0.690 5.219 4.527 0.003 0.000 0.316 86 F C -0.466 175.519 175.800 0.308 0.000 1.121 86 F CA -0.704 57.391 58.000 0.158 0.000 0.911 86 F CB 2.269 41.283 39.000 0.022 0.000 1.179 86 F HN 0.224 nan 8.300 nan 0.000 0.443 87 V N 2.978 123.213 119.914 0.535 0.000 2.709 87 V HA 0.414 4.535 4.120 0.002 0.000 0.308 87 V C -0.532 175.822 176.094 0.433 0.000 1.062 87 V CA -1.220 61.367 62.300 0.478 0.000 0.901 87 V CB 2.295 34.368 31.823 0.416 0.000 1.003 87 V HN 0.611 nan 8.190 nan 0.000 0.425 88 K N 2.608 123.133 120.400 0.207 0.000 2.205 88 K HA 0.797 5.118 4.320 0.002 0.000 0.279 88 K C -0.417 176.349 176.600 0.277 0.000 1.027 88 K CA 0.013 56.265 56.287 -0.058 0.000 0.932 88 K CB 1.348 33.608 32.500 -0.400 0.000 1.032 88 K HN 0.945 nan 8.250 nan 0.000 0.466 89 A N 3.265 126.273 122.820 0.313 0.000 2.594 89 A HA 0.480 4.801 4.320 0.002 0.000 0.291 89 A C -1.885 175.700 177.584 0.001 0.000 1.105 89 A CA -0.844 51.394 52.037 0.334 0.000 0.694 89 A CB 1.069 20.292 19.000 0.372 0.000 1.291 89 A HN 0.610 nan 8.150 nan 0.000 0.410 90 L N 2.007 122.952 121.223 -0.464 0.000 2.361 90 L HA 0.598 4.939 4.340 0.002 0.000 0.278 90 L C 0.579 177.259 176.870 -0.318 0.000 1.113 90 L CA 1.141 55.510 54.840 -0.784 0.000 0.849 90 L CB 0.380 41.854 42.059 -0.974 0.000 1.155 90 L HN 0.992 nan 8.230 nan 0.000 0.452 91 T N 0.554 114.954 114.554 -0.256 0.000 2.838 91 T HA 0.721 5.073 4.350 0.002 0.000 0.292 91 T C -0.325 174.305 174.700 -0.118 0.000 1.113 91 T CA -0.731 61.291 62.100 -0.130 0.000 1.008 91 T CB 1.808 70.634 68.868 -0.069 0.000 1.259 91 T HN 0.572 nan 8.240 nan 0.000 0.520 92 T N 0.579 115.088 114.554 -0.075 0.000 2.900 92 T HA 0.605 4.957 4.350 0.002 0.000 0.303 92 T C -1.949 172.729 174.700 -0.037 0.000 1.142 92 T CA -0.591 61.474 62.100 -0.059 0.000 1.007 92 T CB 1.606 70.438 68.868 -0.060 0.000 1.156 92 T HN 0.999 nan 8.240 nan 0.000 0.490 93 D N 1.522 121.906 120.400 -0.028 0.000 2.727 93 D HA 0.324 4.965 4.640 0.002 0.000 0.264 93 D C 0.668 176.959 176.300 -0.015 0.000 1.101 93 D CA -0.463 53.526 54.000 -0.018 0.000 1.122 93 D CB 0.702 41.495 40.800 -0.011 0.000 1.390 93 D HN 0.447 nan 8.370 nan 0.000 0.606 94 E N -0.495 119.698 120.200 -0.011 0.000 2.333 94 E HA -0.179 4.173 4.350 0.002 0.000 0.200 94 E C 1.150 177.744 176.600 -0.009 0.000 1.010 94 E CA 1.220 57.614 56.400 -0.009 0.000 0.841 94 E CB 0.142 29.838 29.700 -0.006 0.000 0.757 94 E HN 0.575 nan 8.360 nan 0.000 0.508 95 K N -1.155 119.240 120.400 -0.009 0.000 2.567 95 K HA 0.131 4.452 4.320 0.002 0.000 0.218 95 K C 0.540 177.134 176.600 -0.009 0.000 1.440 95 K CA -0.239 56.044 56.287 -0.007 0.000 0.995 95 K CB 0.791 33.289 32.500 -0.004 0.000 1.186 95 K HN -0.142 nan 8.250 nan 0.000 0.593 96 Q N 1.032 120.823 119.800 -0.013 0.000 2.295 96 Q HA 0.530 4.872 4.340 0.002 0.000 0.268 96 Q C -1.978 174.004 176.000 -0.030 0.000 1.010 96 Q CA -0.362 55.431 55.803 -0.015 0.000 0.856 96 Q CB 2.547 31.282 28.738 -0.005 0.000 1.349 96 Q HN 0.333 nan 8.270 nan 0.000 0.412 97 A N 2.211 125.005 122.820 -0.043 0.000 2.320 97 A HA 0.903 5.224 4.320 0.002 0.000 0.287 97 A C -0.727 176.804 177.584 -0.088 0.000 1.181 97 A CA 0.493 52.481 52.037 -0.082 0.000 0.831 97 A CB 0.573 19.515 19.000 -0.098 0.000 1.102 97 A HN 0.852 nan 8.150 nan 0.000 0.513 98 A N 1.779 124.526 122.820 -0.122 0.000 2.610 98 A HA 0.646 4.967 4.320 0.002 0.000 0.291 98 A C -1.615 175.879 177.584 -0.149 0.000 1.086 98 A CA -0.674 51.320 52.037 -0.072 0.000 0.677 98 A CB 0.475 19.487 19.000 0.021 0.000 1.278 98 A HN 0.850 nan 8.150 nan 0.000 0.414 99 W N 1.175 122.449 121.300 -0.043 0.000 2.311 99 W HA 0.635 5.295 4.660 0.001 0.000 0.310 99 W C 0.883 177.340 176.519 -0.103 0.000 1.274 99 W CA 0.498 57.797 57.345 -0.076 0.000 1.215 99 W CB 0.808 30.203 29.460 -0.108 0.000 1.227 99 W HN 0.607 nan 8.180 nan 0.000 0.523 100 R N 1.803 122.364 120.500 0.101 0.000 2.867 100 R HA 0.519 4.860 4.340 0.002 0.000 0.268 100 R C -1.457 174.852 176.300 0.014 0.000 1.014 100 R CA -1.373 54.755 56.100 0.047 0.000 0.946 100 R CB 1.756 32.094 30.300 0.063 0.000 1.208 100 R HN 0.178 nan 8.270 nan 0.000 0.477 101 F N 2.575 122.612 119.950 0.146 0.000 2.411 101 F HA 0.424 4.952 4.527 0.001 0.000 0.350 101 F C 0.466 176.402 175.800 0.228 0.000 1.114 101 F CA -0.575 57.541 58.000 0.193 0.000 1.135 101 F CB 0.884 39.959 39.000 0.124 0.000 1.120 101 F HN 0.278 nan 8.300 nan 0.000 0.495 102 I N 1.012 121.836 120.570 0.423 0.000 2.646 102 I HA 0.589 4.760 4.170 0.002 0.000 0.299 102 I C -0.382 175.824 176.117 0.148 0.000 1.036 102 I CA -1.284 60.153 61.300 0.228 0.000 1.074 102 I CB 1.931 39.943 38.000 0.019 0.000 1.258 102 I HN 0.461 nan 8.210 nan 0.000 0.430 103 R N 4.846 125.327 120.500 -0.032 0.000 2.401 103 R HA 0.447 4.788 4.340 0.002 0.000 0.299 103 R C -1.163 174.997 176.300 -0.232 0.000 1.064 103 R CA -0.267 55.629 56.100 -0.340 0.000 1.000 103 R CB 0.544 30.655 30.300 -0.314 0.000 0.973 103 R HN 0.608 nan 8.270 nan 0.000 0.438 104 I N 3.538 123.983 120.570 -0.209 0.000 2.530 104 I HA 0.208 4.379 4.170 0.002 0.000 0.297 104 I C -0.439 175.630 176.117 -0.080 0.000 1.011 104 I CA -0.850 60.374 61.300 -0.127 0.000 1.107 104 I CB 1.924 39.894 38.000 -0.051 0.000 1.285 104 I HN 0.630 nan 8.210 nan 0.000 0.436 105 D N 4.071 124.427 120.400 -0.073 0.000 2.317 105 D HA 0.253 4.894 4.640 0.002 0.000 0.252 105 D C 0.960 177.173 176.300 -0.145 0.000 1.174 105 D CA 0.230 54.174 54.000 -0.094 0.000 0.866 105 D CB 1.411 42.156 40.800 -0.092 0.000 1.127 105 D HN 0.612 nan 8.370 nan 0.000 0.467 106 T N -0.968 113.492 114.554 -0.156 0.000 3.004 106 T HA 0.555 4.906 4.350 0.002 0.000 0.266 106 T C 0.398 175.020 174.700 -0.130 0.000 0.986 106 T CA -0.316 61.701 62.100 -0.137 0.000 0.902 106 T CB 0.689 69.513 68.868 -0.074 0.000 1.118 106 T HN 0.435 nan 8.240 nan 0.000 0.522 107 A N -0.196 122.538 122.820 -0.143 0.000 2.586 107 A HA 0.654 4.975 4.320 0.002 0.000 0.291 107 A C -1.554 175.961 177.584 -0.115 0.000 1.062 107 A CA -0.843 51.127 52.037 -0.112 0.000 0.666 107 A CB 1.002 19.949 19.000 -0.089 0.000 1.281 107 A HN 0.373 nan 8.150 nan 0.000 0.421 108 c N 2.167 120.716 118.600 -0.086 0.000 2.271 108 c HA 0.762 5.333 4.570 0.002 0.000 0.323 108 c C -0.127 173.920 174.090 -0.071 0.000 1.245 108 c CA 0.126 56.412 56.329 -0.073 0.000 1.548 108 c CB -0.832 41.648 42.510 -0.049 0.000 2.214 108 c HN 1.546 nan 8.230 nan 0.000 0.477 109 V N 4.078 123.938 119.914 -0.089 0.000 2.960 109 V HA 0.722 4.843 4.120 0.002 0.000 0.315 109 V C -0.058 175.953 176.094 -0.137 0.000 1.087 109 V CA -0.720 61.519 62.300 -0.102 0.000 0.982 109 V CB 1.077 32.836 31.823 -0.107 0.000 1.039 109 V HN 0.888 nan 8.190 nan 0.000 0.437 110 c N 3.206 121.716 118.600 -0.151 0.000 2.388 110 c HA 0.797 5.368 4.570 0.002 0.000 0.362 110 c C 0.066 173.991 174.090 -0.275 0.000 1.266 110 c CA 0.061 56.265 56.329 -0.208 0.000 2.028 110 c CB 0.005 42.423 42.510 -0.153 0.000 2.440 110 c HN 0.878 nan 8.230 nan 0.000 0.547 111 V N 7.668 127.318 119.914 -0.440 0.000 2.495 111 V HA 0.513 4.634 4.120 0.002 0.000 0.298 111 V C -0.007 175.890 176.094 -0.329 0.000 1.031 111 V CA -0.323 61.736 62.300 -0.402 0.000 0.871 111 V CB 1.605 33.104 31.823 -0.540 0.000 0.988 111 V HN 0.810 nan 8.190 nan 0.000 0.432 112 L N 3.591 124.697 121.223 -0.195 0.000 2.304 112 L HA 0.929 5.270 4.340 0.002 0.000 0.268 112 L C -0.014 176.880 176.870 0.040 0.000 1.010 112 L CA -0.381 54.399 54.840 -0.100 0.000 0.813 112 L CB 2.336 44.230 42.059 -0.276 0.000 1.315 112 L HN 0.840 nan 8.230 nan 0.000 0.445 113 S N -0.548 115.284 115.700 0.220 0.000 2.595 113 S HA 0.444 4.915 4.470 0.002 0.000 0.270 113 S C -1.188 173.687 174.600 0.458 0.000 1.145 113 S CA -1.088 57.284 58.200 0.287 0.000 0.825 113 S CB 1.890 65.208 63.200 0.197 0.000 1.107 113 S HN 0.584 nan 8.310 nan 0.000 0.461 114 R N 0.794 121.487 120.500 0.320 0.000 2.357 114 R HA 0.368 4.709 4.340 0.002 0.000 0.296 114 R C -0.391 175.941 176.300 0.053 0.000 1.052 114 R CA -0.639 55.531 56.100 0.118 0.000 0.988 114 R CB 0.670 30.962 30.300 -0.012 0.000 1.025 114 R HN 0.546 nan 8.270 nan 0.000 0.469 115 K N 1.858 122.245 120.400 -0.021 0.000 2.295 115 K HA 0.349 4.670 4.320 0.002 0.000 0.270 115 K C -0.895 175.686 176.600 -0.031 0.000 1.011 115 K CA 0.180 56.460 56.287 -0.013 0.000 0.953 115 K CB 1.507 33.980 32.500 -0.046 0.000 0.956 115 K HN 0.749 nan 8.250 nan 0.000 0.477 116 A N 0.000 122.812 122.820 -0.014 0.000 2.254 116 A HA 0.000 4.321 4.320 0.002 0.000 0.244 116 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 116 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486