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 1f8y_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKKTIYFGAG WFTDRQNKAY KEAMEALKEN PTIDLENSYV PLDNQYKGIR DATA SEQUENCE VDEHPEYLHD KVWATATYNN DLNGIKTNDI MLGVYIPDEE DVGLGMELGY DATA SEQUENCE ALSQGKYVLL VIPDEDYGKP INLMSWGVSD NVIKMSQLKD FNFNKPRFDF DATA SEQUENCE YEGAVY 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.317 177.300 0.028 0.000 1.155 2 P CA 0.000 63.110 63.100 0.017 0.000 0.800 2 P CB 0.000 31.709 31.700 0.016 0.000 0.726 3 K N 0.821 121.238 120.400 0.029 0.000 2.502 3 K HA 0.668 4.988 4.320 0.002 0.000 0.257 3 K C -1.007 175.610 176.600 0.029 0.000 0.938 3 K CA -1.093 55.214 56.287 0.034 0.000 0.819 3 K CB 2.132 34.644 32.500 0.019 0.000 1.333 3 K HN 0.176 nan 8.250 nan 0.000 0.434 4 K N 1.104 121.521 120.400 0.028 0.000 2.221 4 K HA 0.425 4.746 4.320 0.002 0.000 0.243 4 K C -0.284 176.293 176.600 -0.038 0.000 0.968 4 K CA -0.640 55.653 56.287 0.011 0.000 0.846 4 K CB 1.967 34.494 32.500 0.046 0.000 1.141 4 K HN 0.820 nan 8.250 nan 0.000 0.434 5 T N -1.580 112.961 114.554 -0.022 0.000 2.925 5 T HA 0.746 5.097 4.350 0.002 0.000 0.285 5 T C 0.315 175.000 174.700 -0.025 0.000 1.021 5 T CA -0.801 61.285 62.100 -0.023 0.000 1.042 5 T CB 0.675 69.553 68.868 0.016 0.000 1.037 5 T HN 0.484 nan 8.240 nan 0.000 0.481 6 I N -1.291 119.269 120.570 -0.016 0.000 3.042 6 I HA 0.715 4.886 4.170 0.002 0.000 0.310 6 I C -1.268 174.938 176.117 0.148 0.000 1.117 6 I CA -1.881 59.436 61.300 0.028 0.000 1.003 6 I CB 1.853 39.812 38.000 -0.069 0.000 1.228 6 I HN 0.785 nan 8.210 nan 0.000 0.443 7 Y N 3.137 123.485 120.300 0.079 0.000 2.331 7 Y HA 0.540 5.091 4.550 0.001 0.000 0.338 7 Y C -1.083 174.916 175.900 0.166 0.000 0.976 7 Y CA -0.975 57.213 58.100 0.147 0.000 1.137 7 Y CB 1.270 39.775 38.460 0.074 0.000 1.172 7 Y HN 0.609 nan 8.280 nan 0.000 0.478 8 F N 6.561 126.307 119.950 -0.339 0.000 2.619 8 F HA 0.389 4.917 4.527 0.001 0.000 0.350 8 F C 0.740 176.414 175.800 -0.209 0.000 1.259 8 F CA -0.818 57.031 58.000 -0.251 0.000 1.204 8 F CB -0.248 38.573 39.000 -0.298 0.000 1.556 8 F HN 0.725 nan 8.300 nan 0.000 0.650 9 G N 4.034 112.722 108.800 -0.188 0.000 2.439 9 G HA2 0.512 4.473 3.960 0.002 0.000 0.298 9 G HA3 0.512 4.473 3.960 0.002 0.000 0.298 9 G C -0.872 173.874 174.900 -0.258 0.000 1.044 9 G CA 0.124 45.239 45.100 0.026 0.000 1.168 9 G HN 0.893 nan 8.290 nan 0.000 0.433 10 A N 2.210 124.928 122.820 -0.170 0.000 2.513 10 A HA 0.812 5.132 4.320 0.002 0.000 0.296 10 A C 0.265 177.941 177.584 0.153 0.000 1.052 10 A CA -0.066 51.886 52.037 -0.141 0.000 0.714 10 A CB 1.114 19.808 19.000 -0.510 0.000 1.279 10 A HN 1.318 nan 8.150 nan 0.000 0.397 11 G N -0.065 108.738 108.800 0.005 0.000 2.599 11 G HA2 0.468 4.429 3.960 0.002 0.000 0.264 11 G HA3 0.468 4.429 3.960 0.002 0.000 0.264 11 G C -0.035 174.720 174.900 -0.241 0.000 1.200 11 G CA 0.210 45.099 45.100 -0.351 0.000 0.896 11 G HN 1.775 nan 8.290 nan 0.000 0.536 12 W N -0.176 120.510 121.300 -1.024 0.000 0.903 12 W HA 0.483 5.144 4.660 0.001 0.000 0.284 12 W C -0.701 175.478 176.519 -0.566 0.000 0.850 12 W CA -1.195 55.791 57.345 -0.598 0.000 1.925 12 W CB -0.558 28.624 29.460 -0.463 0.000 1.309 12 W HN 0.269 nan 8.180 nan 0.000 0.480 13 F N 1.744 121.663 119.950 -0.053 0.000 2.678 13 F HA 0.334 4.862 4.527 0.002 0.000 0.305 13 F C 1.153 176.947 175.800 -0.010 0.000 1.090 13 F CA 0.274 58.230 58.000 -0.073 0.000 1.272 13 F CB 0.313 39.207 39.000 -0.178 0.000 1.060 13 F HN -0.060 nan 8.300 nan 0.000 0.576 14 T N -4.488 110.136 114.554 0.116 0.000 2.841 14 T HA 0.241 4.592 4.350 0.002 0.000 0.296 14 T C 0.237 174.976 174.700 0.064 0.000 1.166 14 T CA -0.750 61.402 62.100 0.086 0.000 1.007 14 T CB 1.980 70.892 68.868 0.072 0.000 1.253 14 T HN -0.190 nan 8.240 nan 0.000 0.511 15 D N 0.062 120.494 120.400 0.054 0.000 2.144 15 D HA -0.025 4.616 4.640 0.002 0.000 0.200 15 D C 2.073 178.405 176.300 0.054 0.000 0.978 15 D CA 0.972 55.001 54.000 0.048 0.000 0.833 15 D CB 0.085 40.909 40.800 0.040 0.000 0.961 15 D HN 0.502 nan 8.370 nan 0.000 0.470 16 R N 0.541 121.073 120.500 0.054 0.000 2.081 16 R HA -0.088 4.253 4.340 0.002 0.000 0.235 16 R C 2.420 178.763 176.300 0.073 0.000 1.131 16 R CA 0.951 57.087 56.100 0.060 0.000 0.960 16 R CB -0.156 30.175 30.300 0.052 0.000 0.856 16 R HN 0.291 nan 8.270 nan 0.000 0.436 17 Q N 0.189 120.029 119.800 0.068 0.000 2.084 17 Q HA -0.109 4.232 4.340 0.002 0.000 0.202 17 Q C 1.782 177.866 176.000 0.139 0.000 0.978 17 Q CA 1.169 57.021 55.803 0.083 0.000 0.844 17 Q CB -0.066 28.695 28.738 0.038 0.000 0.898 17 Q HN 0.330 nan 8.270 nan 0.000 0.426 18 N N 0.724 119.485 118.700 0.101 0.000 2.223 18 N HA -0.151 4.590 4.740 0.002 0.000 0.185 18 N C 1.506 177.090 175.510 0.122 0.000 1.016 18 N CA 1.004 54.105 53.050 0.084 0.000 0.863 18 N CB -0.078 38.419 38.487 0.017 0.000 0.983 18 N HN 0.240 nan 8.380 nan 0.000 0.429 19 K N 1.035 121.500 120.400 0.109 0.000 2.031 19 K HA 0.037 4.358 4.320 0.002 0.000 0.205 19 K C 1.963 178.651 176.600 0.147 0.000 1.049 19 K CA 1.100 57.451 56.287 0.107 0.000 0.939 19 K CB -0.069 32.480 32.500 0.081 0.000 0.717 19 K HN 0.022 nan 8.250 nan 0.000 0.438 20 A N 0.432 123.344 122.820 0.154 0.000 1.972 20 A HA -0.199 4.122 4.320 0.002 0.000 0.219 20 A C 2.056 179.780 177.584 0.234 0.000 1.169 20 A CA 1.379 53.513 52.037 0.162 0.000 0.635 20 A CB -0.910 18.168 19.000 0.131 0.000 0.810 20 A HN 0.625 nan 8.150 nan 0.000 0.446 21 Y N 0.587 120.974 120.300 0.145 0.000 2.145 21 Y HA -0.239 4.312 4.550 0.002 0.000 0.286 21 Y C 2.351 178.376 175.900 0.207 0.000 1.145 21 Y CA 2.237 60.486 58.100 0.249 0.000 1.148 21 Y CB -0.093 38.494 38.460 0.212 0.000 0.981 21 Y HN 0.255 nan 8.280 nan 0.000 0.507 22 K N 0.105 120.755 120.400 0.416 0.000 2.057 22 K HA -0.173 4.148 4.320 0.002 0.000 0.206 22 K C 1.899 178.590 176.600 0.152 0.000 1.050 22 K CA 1.811 58.246 56.287 0.247 0.000 0.935 22 K CB -0.188 32.399 32.500 0.145 0.000 0.715 22 K HN 0.481 nan 8.250 nan 0.000 0.439 23 E N 0.778 121.066 120.200 0.147 0.000 2.058 23 E HA -0.199 4.152 4.350 0.002 0.000 0.194 23 E C 2.112 178.780 176.600 0.113 0.000 0.997 23 E CA 1.170 57.637 56.400 0.111 0.000 0.801 23 E CB -0.162 29.602 29.700 0.108 0.000 0.746 23 E HN 0.326 nan 8.360 nan 0.000 0.450 24 A N 1.020 123.934 122.820 0.155 0.000 1.933 24 A HA -0.196 4.125 4.320 0.002 0.000 0.218 24 A C 2.116 179.769 177.584 0.114 0.000 1.175 24 A CA 1.488 53.633 52.037 0.180 0.000 0.628 24 A CB -0.384 18.782 19.000 0.276 0.000 0.814 24 A HN 0.168 nan 8.150 nan 0.000 0.444 25 M N 0.012 119.617 119.600 0.008 0.000 2.175 25 M HA -0.095 4.386 4.480 0.002 0.000 0.264 25 M C 1.730 177.985 176.300 -0.075 0.000 1.063 25 M CA 1.747 56.936 55.300 -0.185 0.000 1.119 25 M CB -0.458 31.996 32.600 -0.243 0.000 1.377 25 M HN 0.541 nan 8.290 nan 0.000 0.415 26 E N -0.774 119.423 120.200 -0.005 0.000 2.072 26 E HA -0.102 4.249 4.350 0.002 0.000 0.190 26 E C 1.992 178.606 176.600 0.023 0.000 0.982 26 E CA 1.046 57.451 56.400 0.008 0.000 0.803 26 E CB -0.256 29.460 29.700 0.027 0.000 0.755 26 E HN 0.607 nan 8.360 nan 0.000 0.453 27 A N 1.272 124.122 122.820 0.049 0.000 1.902 27 A HA -0.160 4.161 4.320 0.002 0.000 0.217 27 A C 2.177 179.805 177.584 0.074 0.000 1.181 27 A CA 1.057 53.137 52.037 0.071 0.000 0.623 27 A CB -0.645 18.413 19.000 0.098 0.000 0.818 27 A HN 0.137 nan 8.150 nan 0.000 0.443 28 L N -0.806 120.450 121.223 0.054 0.000 2.131 28 L HA -0.171 4.170 4.340 0.002 0.000 0.210 28 L C 2.381 179.252 176.870 0.001 0.000 1.092 28 L CA 1.424 56.283 54.840 0.031 0.000 0.759 28 L CB -0.339 41.707 42.059 -0.021 0.000 0.903 28 L HN 0.360 nan 8.230 nan 0.000 0.435 29 K N -0.066 120.324 120.400 -0.016 0.000 2.288 29 K HA -0.119 4.202 4.320 0.002 0.000 0.201 29 K C 1.541 178.144 176.600 0.005 0.000 1.048 29 K CA 0.886 57.161 56.287 -0.020 0.000 0.956 29 K CB 0.056 32.537 32.500 -0.032 0.000 0.746 29 K HN 0.412 nan 8.250 nan 0.000 0.461 30 E N 0.471 120.686 120.200 0.026 0.000 2.447 30 E HA -0.000 4.351 4.350 0.002 0.000 0.195 30 E C 0.204 176.838 176.600 0.056 0.000 1.028 30 E CA -0.221 56.200 56.400 0.036 0.000 0.876 30 E CB 0.239 29.963 29.700 0.040 0.000 0.885 30 E HN 0.132 nan 8.360 nan 0.000 0.500 31 N N 2.294 121.041 118.700 0.077 0.000 2.420 31 N HA 0.017 4.757 4.740 0.002 0.000 0.262 31 N C -1.621 173.943 175.510 0.091 0.000 1.144 31 N CA -1.367 51.754 53.050 0.118 0.000 0.952 31 N CB 1.178 39.785 38.487 0.199 0.000 1.081 31 N HN -0.057 nan 8.380 nan 0.000 0.480 32 P HA -0.064 nan 4.420 nan 0.000 0.226 32 P C 0.793 178.133 177.300 0.068 0.000 1.153 32 P CA 1.058 64.192 63.100 0.058 0.000 0.777 32 P CB 0.093 31.819 31.700 0.043 0.000 0.794 33 T N -3.951 110.672 114.554 0.115 0.000 3.107 33 T HA 0.180 4.531 4.350 0.002 0.000 0.249 33 T C 0.788 175.555 174.700 0.112 0.000 1.096 33 T CA -0.192 61.986 62.100 0.131 0.000 1.012 33 T CB -0.234 68.752 68.868 0.196 0.000 0.977 33 T HN -0.154 nan 8.240 nan 0.000 0.527 34 I N 2.372 122.979 120.570 0.063 0.000 2.441 34 I HA 0.426 4.597 4.170 0.002 0.000 0.295 34 I C -0.704 175.397 176.117 -0.027 0.000 0.994 34 I CA -1.013 60.269 61.300 -0.031 0.000 1.144 34 I CB 1.659 39.604 38.000 -0.092 0.000 1.314 34 I HN 0.148 nan 8.210 nan 0.000 0.445 35 D N 6.079 126.455 120.400 -0.040 0.000 2.485 35 D HA 0.124 4.765 4.640 0.002 0.000 0.229 35 D C 0.678 176.951 176.300 -0.045 0.000 1.101 35 D CA -0.434 53.549 54.000 -0.029 0.000 0.906 35 D CB 0.850 41.640 40.800 -0.016 0.000 1.019 35 D HN 0.278 nan 8.370 nan 0.000 0.516 36 L N 3.560 124.749 121.223 -0.056 0.000 2.156 36 L HA 0.036 4.377 4.340 0.002 0.000 0.208 36 L C 1.942 178.769 176.870 -0.071 0.000 1.095 36 L CA 1.566 56.360 54.840 -0.077 0.000 0.770 36 L CB -0.448 41.554 42.059 -0.096 0.000 0.914 36 L HN 0.531 nan 8.230 nan 0.000 0.439 37 E N -0.303 119.865 120.200 -0.054 0.000 2.085 37 E HA -0.247 4.104 4.350 0.002 0.000 0.194 37 E C 1.122 177.700 176.600 -0.036 0.000 0.994 37 E CA 1.642 58.013 56.400 -0.049 0.000 0.801 37 E CB -0.061 29.618 29.700 -0.036 0.000 0.743 37 E HN 0.665 nan 8.360 nan 0.000 0.453 38 N N -0.067 118.620 118.700 -0.021 0.000 2.314 38 N HA 0.062 4.803 4.740 0.002 0.000 0.200 38 N C -0.596 174.925 175.510 0.018 0.000 1.135 38 N CA -0.476 52.574 53.050 -0.000 0.000 0.835 38 N CB 0.802 39.292 38.487 0.006 0.000 0.989 38 N HN -0.087 nan 8.380 nan 0.000 0.478 39 S N -0.040 115.661 115.700 0.001 0.000 2.681 39 S HA 0.201 4.672 4.470 0.002 0.000 0.270 39 S C -0.758 173.884 174.600 0.069 0.000 1.209 39 S CA -0.449 57.771 58.200 0.033 0.000 0.988 39 S CB 0.804 63.996 63.200 -0.013 0.000 1.006 39 S HN 0.221 nan 8.310 nan 0.000 0.558 40 Y N 1.085 121.365 120.300 -0.032 0.000 2.328 40 Y HA 0.543 5.094 4.550 0.001 0.000 0.337 40 Y C -1.115 174.694 175.900 -0.152 0.000 0.966 40 Y CA -0.691 57.377 58.100 -0.054 0.000 1.136 40 Y CB 0.655 39.133 38.460 0.031 0.000 1.170 40 Y HN 0.276 nan 8.280 nan 0.000 0.470 41 V N 10.112 129.766 119.914 -0.434 0.000 2.334 41 V HA 0.247 4.368 4.120 0.002 0.000 0.281 41 V C -1.887 173.920 176.094 -0.478 0.000 1.016 41 V CA -1.751 60.355 62.300 -0.322 0.000 0.832 41 V CB 1.445 33.100 31.823 -0.281 0.000 0.999 41 V HN 0.735 nan 8.190 nan 0.000 0.439 42 P HA -0.187 nan 4.420 nan 0.000 0.215 42 P C 1.849 179.069 177.300 -0.133 0.000 1.163 42 P CA 0.990 64.073 63.100 -0.029 0.000 0.894 42 P CB 0.208 32.068 31.700 0.268 0.000 0.791 43 L N -0.473 120.602 121.223 -0.248 0.000 2.189 43 L HA -0.170 4.171 4.340 0.002 0.000 0.214 43 L C 0.950 177.666 176.870 -0.257 0.000 1.097 43 L CA 1.995 56.589 54.840 -0.410 0.000 0.764 43 L CB -1.202 40.526 42.059 -0.553 0.000 0.900 43 L HN -0.049 nan 8.230 nan 0.000 0.436 44 D N -1.675 118.578 120.400 -0.244 0.000 2.342 44 D HA 0.074 4.715 4.640 0.002 0.000 0.221 44 D C 0.481 176.652 176.300 -0.216 0.000 1.101 44 D CA 0.251 54.125 54.000 -0.211 0.000 0.837 44 D CB -0.011 40.659 40.800 -0.217 0.000 0.938 44 D HN 0.411 nan 8.370 nan 0.000 0.508 45 N N -0.080 118.489 118.700 -0.218 0.000 2.240 45 N HA 0.019 4.759 4.740 0.002 0.000 0.240 45 N C -0.284 175.223 175.510 -0.004 0.000 1.277 45 N CA -0.300 52.651 53.050 -0.165 0.000 0.873 45 N CB 0.977 39.205 38.487 -0.431 0.000 1.222 45 N HN -0.127 nan 8.380 nan 0.000 0.507 46 Q N 0.433 120.251 119.800 0.030 0.000 2.392 46 Q HA 0.015 4.356 4.340 0.002 0.000 0.262 46 Q C -0.317 175.729 176.000 0.077 0.000 1.003 46 Q CA -0.050 55.814 55.803 0.100 0.000 0.888 46 Q CB 0.595 29.509 28.738 0.293 0.000 1.260 46 Q HN 0.402 nan 8.270 nan 0.000 0.435 47 Y N 2.028 122.200 120.300 -0.213 0.000 2.811 47 Y HA -0.215 4.336 4.550 0.002 0.000 0.334 47 Y C 0.810 176.725 175.900 0.026 0.000 1.247 47 Y CA 0.997 59.004 58.100 -0.155 0.000 1.526 47 Y CB 0.329 38.586 38.460 -0.339 0.000 1.284 47 Y HN 0.741 nan 8.280 nan 0.000 0.586 48 K N 3.374 123.454 120.400 -0.534 0.000 3.349 48 K HA -0.267 4.054 4.320 0.002 0.000 0.310 48 K C 0.816 177.296 176.600 -0.200 0.000 1.267 48 K CA 0.828 56.849 56.287 -0.444 0.000 0.920 48 K CB -1.754 30.460 32.500 -0.476 0.000 1.240 48 K HN 1.277 nan 8.250 nan 0.000 0.453 49 G N 0.540 109.277 108.800 -0.104 0.000 2.155 49 G HA2 -0.311 3.650 3.960 0.002 0.000 0.257 49 G HA3 -0.311 3.650 3.960 0.002 0.000 0.257 49 G C 0.097 174.971 174.900 -0.044 0.000 0.983 49 G CA 0.608 45.669 45.100 -0.065 0.000 0.676 49 G HN 0.621 nan 8.290 nan 0.000 0.528 50 I N -2.053 118.502 120.570 -0.025 0.000 2.377 50 I HA 0.821 4.992 4.170 0.002 0.000 0.293 50 I C 0.136 176.327 176.117 0.124 0.000 0.987 50 I CA -1.977 59.274 61.300 -0.081 0.000 1.185 50 I CB 1.246 38.937 38.000 -0.514 0.000 1.341 50 I HN 0.062 nan 8.210 nan 0.000 0.455 51 R N 4.222 124.811 120.500 0.149 0.000 2.308 51 R HA 0.357 4.697 4.340 0.002 0.000 0.305 51 R C 1.312 177.671 176.300 0.099 0.000 1.053 51 R CA -0.261 55.968 56.100 0.215 0.000 0.957 51 R CB 1.674 32.078 30.300 0.174 0.000 1.022 51 R HN 0.802 nan 8.270 nan 0.000 0.461 52 V N -0.360 119.541 119.914 -0.022 0.000 2.720 52 V HA -0.193 3.928 4.120 0.002 0.000 0.256 52 V C 1.473 177.574 176.094 0.012 0.000 1.082 52 V CA 1.893 64.093 62.300 -0.167 0.000 1.101 52 V CB -0.521 31.081 31.823 -0.368 0.000 0.693 52 V HN 0.843 nan 8.190 nan 0.000 0.479 53 D N -0.351 120.115 120.400 0.111 0.000 2.347 53 D HA -0.134 4.507 4.640 0.002 0.000 0.215 53 D C 1.711 178.032 176.300 0.034 0.000 0.976 53 D CA 0.896 54.958 54.000 0.103 0.000 0.884 53 D CB -0.036 40.885 40.800 0.201 0.000 0.915 53 D HN 0.559 nan 8.370 nan 0.000 0.526 54 E N -0.101 120.099 120.200 0.000 0.000 2.340 54 E HA 0.024 4.375 4.350 0.002 0.000 0.198 54 E C 0.219 176.552 176.600 -0.445 0.000 0.961 54 E CA 0.358 56.647 56.400 -0.185 0.000 0.905 54 E CB 0.451 30.058 29.700 -0.155 0.000 0.884 54 E HN 0.518 nan 8.360 nan 0.000 0.491 55 H N 0.078 119.157 119.070 0.016 0.000 2.488 55 H HA 0.207 4.764 4.556 0.002 0.000 0.237 55 H C -2.065 173.314 175.328 0.085 0.000 1.395 55 H CA -1.608 54.483 56.048 0.072 0.000 1.491 55 H CB 1.318 31.146 29.762 0.111 0.000 1.567 55 H HN -0.065 nan 8.280 nan 0.000 0.508 56 P HA -0.218 nan 4.420 nan 0.000 0.222 56 P C 1.746 179.081 177.300 0.058 0.000 1.142 56 P CA 1.116 64.247 63.100 0.052 0.000 0.788 56 P CB 0.328 32.045 31.700 0.029 0.000 0.767 57 E N -1.013 119.231 120.200 0.074 0.000 2.265 57 E HA -0.213 4.138 4.350 0.002 0.000 0.196 57 E C 0.965 177.469 176.600 -0.160 0.000 0.996 57 E CA 1.303 57.678 56.400 -0.040 0.000 0.832 57 E CB -1.138 28.505 29.700 -0.095 0.000 0.756 57 E HN 0.377 nan 8.360 nan 0.000 0.491 58 Y N 0.873 121.104 120.300 -0.115 0.000 2.529 58 Y HA 0.165 4.716 4.550 0.002 0.000 0.290 58 Y C 2.163 177.917 175.900 -0.244 0.000 1.177 58 Y CA 0.073 58.028 58.100 -0.243 0.000 1.305 58 Y CB 0.011 38.108 38.460 -0.604 0.000 1.047 58 Y HN -0.047 nan 8.280 nan 0.000 0.522 59 L N -0.876 120.314 121.223 -0.055 0.000 2.265 59 L HA -0.200 4.141 4.340 0.002 0.000 0.215 59 L C 0.037 176.785 176.870 -0.203 0.000 1.117 59 L CA 1.366 56.143 54.840 -0.105 0.000 0.782 59 L CB -0.295 41.736 42.059 -0.047 0.000 0.914 59 L HN 0.323 nan 8.230 nan 0.000 0.441 60 H N -0.996 118.064 119.070 -0.016 0.000 2.348 60 H HA 0.299 4.856 4.556 0.002 0.000 0.232 60 H C -1.139 174.194 175.328 0.009 0.000 1.419 60 H CA -0.424 55.626 56.048 0.002 0.000 1.416 60 H CB 0.328 30.078 29.762 -0.021 0.000 1.510 60 H HN -0.105 nan 8.280 nan 0.000 0.507 61 D N 1.192 121.678 120.400 0.143 0.000 2.319 61 D HA 0.089 4.730 4.640 0.002 0.000 0.237 61 D C 0.504 176.945 176.300 0.235 0.000 1.353 61 D CA -0.452 53.654 54.000 0.177 0.000 0.992 61 D CB 0.810 41.737 40.800 0.211 0.000 1.368 61 D HN 0.249 nan 8.370 nan 0.000 0.564 62 K N 0.897 121.386 120.400 0.148 0.000 2.103 62 K HA -0.072 4.249 4.320 0.002 0.000 0.207 62 K C 1.835 178.493 176.600 0.096 0.000 1.048 62 K CA 1.102 57.454 56.287 0.108 0.000 0.930 62 K CB 0.300 32.834 32.500 0.057 0.000 0.716 62 K HN 0.225 nan 8.250 nan 0.000 0.444 63 V N 0.195 120.173 119.914 0.106 0.000 2.343 63 V HA -0.234 3.887 4.120 0.002 0.000 0.247 63 V C 1.936 178.004 176.094 -0.043 0.000 1.051 63 V CA 1.711 64.025 62.300 0.023 0.000 1.036 63 V CB -0.518 31.352 31.823 0.078 0.000 0.654 63 V HN 0.484 nan 8.190 nan 0.000 0.451 64 W N 1.003 122.338 121.300 0.057 0.000 2.379 64 W HA -0.137 4.524 4.660 0.001 0.000 0.307 64 W C 2.459 179.020 176.519 0.070 0.000 1.200 64 W CA 2.017 59.456 57.345 0.158 0.000 1.297 64 W CB -0.317 29.384 29.460 0.402 0.000 1.140 64 W HN 0.173 nan 8.180 nan 0.000 0.507 65 A N -0.137 122.859 122.820 0.294 0.000 1.902 65 A HA -0.197 4.124 4.320 0.002 0.000 0.217 65 A C 1.897 179.432 177.584 -0.082 0.000 1.181 65 A CA 2.527 54.630 52.037 0.110 0.000 0.623 65 A CB -1.402 17.735 19.000 0.228 0.000 0.818 65 A HN 0.324 nan 8.150 nan 0.000 0.443 66 T N 0.332 114.838 114.554 -0.079 0.000 2.708 66 T HA -0.031 4.320 4.350 0.002 0.000 0.266 66 T C 2.250 176.874 174.700 -0.127 0.000 1.037 66 T CA 1.739 63.794 62.100 -0.075 0.000 1.146 66 T CB -0.510 68.310 68.868 -0.080 0.000 0.865 66 T HN 0.600 nan 8.240 nan 0.000 0.435 67 A N 1.283 123.909 122.820 -0.323 0.000 1.902 67 A HA -0.117 4.204 4.320 0.002 0.000 0.217 67 A C 2.567 180.004 177.584 -0.246 0.000 1.181 67 A CA 2.065 53.878 52.037 -0.374 0.000 0.623 67 A CB -1.232 17.239 19.000 -0.881 0.000 0.818 67 A HN 0.479 nan 8.150 nan 0.000 0.443 68 T N -1.623 112.709 114.554 -0.370 0.000 2.777 68 T HA -0.137 4.214 4.350 0.002 0.000 0.266 68 T C 1.794 176.429 174.700 -0.108 0.000 1.040 68 T CA 1.584 63.499 62.100 -0.308 0.000 1.141 68 T CB -0.413 67.998 68.868 -0.762 0.000 0.868 68 T HN 0.572 nan 8.240 nan 0.000 0.444 69 Y N 2.879 123.057 120.300 -0.203 0.000 2.114 69 Y HA -0.171 4.380 4.550 0.002 0.000 0.284 69 Y C 2.215 178.033 175.900 -0.137 0.000 1.143 69 Y CA 1.343 59.364 58.100 -0.131 0.000 1.135 69 Y CB -0.528 37.858 38.460 -0.123 0.000 0.980 69 Y HN 0.086 nan 8.280 nan 0.000 0.499 70 N N 0.606 119.218 118.700 -0.147 0.000 2.166 70 N HA -0.228 4.513 4.740 0.002 0.000 0.186 70 N C 1.676 177.066 175.510 -0.199 0.000 1.019 70 N CA 1.522 54.446 53.050 -0.211 0.000 0.856 70 N CB -0.835 37.604 38.487 -0.081 0.000 0.993 70 N HN 0.592 nan 8.380 nan 0.000 0.426 71 N N 0.468 119.107 118.700 -0.103 0.000 2.142 71 N HA -0.130 4.611 4.740 0.002 0.000 0.186 71 N C 0.522 175.965 175.510 -0.111 0.000 1.023 71 N CA 0.884 53.928 53.050 -0.010 0.000 0.852 71 N CB 0.134 38.700 38.487 0.132 0.000 0.998 71 N HN 0.099 nan 8.380 nan 0.000 0.424 72 D N 1.097 121.442 120.400 -0.092 0.000 2.097 72 D HA -0.120 4.521 4.640 0.002 0.000 0.195 72 D C 2.124 178.202 176.300 -0.370 0.000 0.989 72 D CA 0.630 54.570 54.000 -0.101 0.000 0.827 72 D CB -0.393 40.431 40.800 0.039 0.000 0.966 72 D HN 0.282 nan 8.370 nan 0.000 0.456 73 L N 0.876 121.787 121.223 -0.519 0.000 2.042 73 L HA -0.178 4.163 4.340 0.002 0.000 0.210 73 L C 2.279 178.965 176.870 -0.307 0.000 1.076 73 L CA 1.080 55.550 54.840 -0.616 0.000 0.749 73 L CB -0.608 40.968 42.059 -0.805 0.000 0.893 73 L HN 0.160 nan 8.230 nan 0.000 0.432 74 N N 0.577 119.117 118.700 -0.267 0.000 2.223 74 N HA -0.144 4.597 4.740 0.002 0.000 0.185 74 N C 1.791 177.167 175.510 -0.223 0.000 1.016 74 N CA 1.371 54.320 53.050 -0.168 0.000 0.863 74 N CB 0.066 38.485 38.487 -0.113 0.000 0.983 74 N HN 0.336 nan 8.380 nan 0.000 0.429 75 G N 1.023 109.528 108.800 -0.491 0.000 2.422 75 G HA2 -0.105 3.855 3.960 0.002 0.000 0.218 75 G HA3 -0.105 3.855 3.960 0.002 0.000 0.218 75 G C 1.684 176.519 174.900 -0.109 0.000 1.140 75 G CA 0.297 45.018 45.100 -0.632 0.000 0.775 75 G HN 0.293 nan 8.290 nan 0.000 0.545 76 I N 1.049 121.486 120.570 -0.221 0.000 2.277 76 I HA -0.077 4.094 4.170 0.002 0.000 0.243 76 I C 2.830 178.919 176.117 -0.047 0.000 1.094 76 I CA 1.491 62.672 61.300 -0.198 0.000 1.393 76 I CB -0.143 37.691 38.000 -0.277 0.000 1.078 76 I HN 0.243 nan 8.210 nan 0.000 0.417 77 K N 0.981 121.380 120.400 -0.002 0.000 2.211 77 K HA -0.124 4.197 4.320 0.002 0.000 0.203 77 K C 1.657 178.251 176.600 -0.010 0.000 1.050 77 K CA 1.854 58.137 56.287 -0.007 0.000 0.945 77 K CB -0.606 31.912 32.500 0.030 0.000 0.732 77 K HN 0.378 nan 8.250 nan 0.000 0.451 78 T N -1.922 112.629 114.554 -0.005 0.000 3.107 78 T HA 0.159 4.510 4.350 0.002 0.000 0.249 78 T C 0.269 174.987 174.700 0.031 0.000 1.096 78 T CA -0.653 61.454 62.100 0.012 0.000 1.012 78 T CB -0.179 68.699 68.868 0.016 0.000 0.977 78 T HN 0.057 nan 8.240 nan 0.000 0.527 79 N N 1.386 120.111 118.700 0.041 0.000 2.404 79 N HA 0.300 5.041 4.740 0.002 0.000 0.297 79 N C 0.058 175.601 175.510 0.055 0.000 1.163 79 N CA -0.602 52.486 53.050 0.063 0.000 0.864 79 N CB 2.099 40.653 38.487 0.113 0.000 1.247 79 N HN 0.034 nan 8.380 nan 0.000 0.510 80 D N 0.615 121.048 120.400 0.054 0.000 2.077 80 D HA -0.003 4.638 4.640 0.002 0.000 0.196 80 D C 0.397 176.756 176.300 0.099 0.000 0.986 80 D CA 1.466 55.504 54.000 0.064 0.000 0.829 80 D CB 0.361 41.195 40.800 0.057 0.000 0.983 80 D HN 0.378 nan 8.370 nan 0.000 0.453 81 I N 0.265 120.897 120.570 0.103 0.000 2.493 81 I HA 0.157 4.328 4.170 0.002 0.000 0.298 81 I C -0.247 175.954 176.117 0.140 0.000 0.998 81 I CA -0.701 60.697 61.300 0.164 0.000 1.137 81 I CB 1.985 40.109 38.000 0.207 0.000 1.310 81 I HN -0.189 nan 8.210 nan 0.000 0.445 82 M N 7.525 127.206 119.600 0.135 0.000 2.069 82 M HA 0.451 4.932 4.480 0.002 0.000 0.349 82 M C -1.655 174.700 176.300 0.091 0.000 1.194 82 M CA -0.377 54.985 55.300 0.102 0.000 1.081 82 M CB 0.495 33.105 32.600 0.017 0.000 1.500 82 M HN 0.431 nan 8.290 nan 0.000 0.438 83 L N 5.076 126.367 121.223 0.114 0.000 2.282 83 L HA 0.866 5.207 4.340 0.002 0.000 0.288 83 L C -0.073 176.791 176.870 -0.011 0.000 1.033 83 L CA 0.191 55.058 54.840 0.045 0.000 0.807 83 L CB 1.547 43.627 42.059 0.036 0.000 1.209 83 L HN 0.820 nan 8.230 nan 0.000 0.423 84 G N 4.855 113.638 108.800 -0.029 0.000 2.660 84 G HA2 0.497 4.458 3.960 0.002 0.000 0.305 84 G HA3 0.497 4.458 3.960 0.002 0.000 0.305 84 G C -1.116 173.777 174.900 -0.010 0.000 1.329 84 G CA -0.419 44.673 45.100 -0.013 0.000 1.000 84 G HN 0.439 nan 8.290 nan 0.000 0.514 85 V N 3.142 122.991 119.914 -0.109 0.000 2.446 85 V HA 0.151 4.272 4.120 0.002 0.000 0.276 85 V C -0.519 175.613 176.094 0.063 0.000 1.030 85 V CA -0.132 62.139 62.300 -0.049 0.000 1.033 85 V CB 0.140 31.873 31.823 -0.151 0.000 0.993 85 V HN 0.630 nan 8.190 nan 0.000 0.477 86 Y N 5.421 125.704 120.300 -0.028 0.000 2.341 86 Y HA 0.631 5.182 4.550 0.002 0.000 0.338 86 Y C -0.343 175.567 175.900 0.017 0.000 0.965 86 Y CA -0.863 57.229 58.100 -0.013 0.000 1.108 86 Y CB 1.638 40.072 38.460 -0.043 0.000 1.180 86 Y HN 0.531 nan 8.280 nan 0.000 0.458 87 I N 9.475 129.987 120.570 -0.097 0.000 2.371 87 I HA 0.328 4.499 4.170 0.002 0.000 0.282 87 I C -1.841 174.242 176.117 -0.057 0.000 1.031 87 I CA -2.395 58.898 61.300 -0.012 0.000 1.180 87 I CB 1.533 39.522 38.000 -0.018 0.000 1.336 87 I HN 0.524 nan 8.210 nan 0.000 0.467 88 P HA -0.190 nan 4.420 nan 0.000 0.216 88 P C 0.642 177.992 177.300 0.084 0.000 1.154 88 P CA 1.495 64.696 63.100 0.168 0.000 0.865 88 P CB 0.216 32.033 31.700 0.195 0.000 0.789 89 D N -0.991 119.437 120.400 0.047 0.000 2.355 89 D HA -0.029 4.612 4.640 0.002 0.000 0.218 89 D C 0.274 176.571 176.300 -0.004 0.000 1.004 89 D CA 0.803 54.816 54.000 0.020 0.000 0.880 89 D CB 0.025 40.838 40.800 0.022 0.000 0.911 89 D HN 0.405 nan 8.370 nan 0.000 0.528 90 E N 0.962 121.144 120.200 -0.029 0.000 3.909 90 E HA 0.141 4.492 4.350 0.002 0.000 0.236 90 E C -0.795 175.742 176.600 -0.105 0.000 1.222 90 E CA -0.201 56.175 56.400 -0.040 0.000 1.205 90 E CB 0.739 30.431 29.700 -0.013 0.000 1.249 90 E HN 0.136 nan 8.360 nan 0.000 0.411 91 E N 1.236 121.355 120.200 -0.135 0.000 2.392 91 E HA 0.051 4.402 4.350 0.002 0.000 0.264 91 E C -0.562 175.953 176.600 -0.140 0.000 1.024 91 E CA 0.205 56.452 56.400 -0.255 0.000 0.903 91 E CB 0.602 30.210 29.700 -0.154 0.000 0.963 91 E HN 0.126 nan 8.360 nan 0.000 0.432 92 D N 2.221 122.526 120.400 -0.159 0.000 2.280 92 D HA 0.035 4.676 4.640 0.002 0.000 0.236 92 D C 0.434 176.729 176.300 -0.008 0.000 1.082 92 D CA -0.294 53.679 54.000 -0.045 0.000 0.834 92 D CB 1.576 42.379 40.800 0.004 0.000 1.100 92 D HN 0.205 nan 8.370 nan 0.000 0.486 93 V N 4.368 124.278 119.914 -0.006 0.000 2.469 93 V HA -0.089 4.031 4.120 0.002 0.000 0.251 93 V C 1.873 177.986 176.094 0.031 0.000 1.064 93 V CA 2.606 64.912 62.300 0.011 0.000 1.066 93 V CB -0.566 31.252 31.823 -0.009 0.000 0.667 93 V HN 0.768 nan 8.190 nan 0.000 0.461 94 G N -0.346 108.476 108.800 0.036 0.000 2.402 94 G HA2 -0.247 3.714 3.960 0.002 0.000 0.216 94 G HA3 -0.247 3.714 3.960 0.002 0.000 0.216 94 G C 1.501 176.456 174.900 0.091 0.000 1.162 94 G CA 1.048 46.192 45.100 0.072 0.000 0.777 94 G HN 0.505 nan 8.290 nan 0.000 0.539 95 L N 1.786 123.062 121.223 0.088 0.000 2.083 95 L HA 0.171 4.512 4.340 0.002 0.000 0.209 95 L C 2.701 179.629 176.870 0.096 0.000 1.083 95 L CA 2.176 57.075 54.840 0.099 0.000 0.752 95 L CB -1.048 41.059 42.059 0.081 0.000 0.899 95 L HN 0.160 nan 8.230 nan 0.000 0.433 96 G N -0.538 108.315 108.800 0.089 0.000 2.433 96 G HA2 -0.310 3.651 3.960 0.002 0.000 0.216 96 G HA3 -0.310 3.651 3.960 0.002 0.000 0.216 96 G C 1.590 176.534 174.900 0.072 0.000 1.186 96 G CA 0.945 46.099 45.100 0.090 0.000 0.779 96 G HN 0.399 nan 8.290 nan 0.000 0.543 97 M N 0.893 120.535 119.600 0.069 0.000 2.108 97 M HA -0.065 4.416 4.480 0.002 0.000 0.261 97 M C 2.273 178.620 176.300 0.077 0.000 1.066 97 M CA 1.810 57.155 55.300 0.074 0.000 1.107 97 M CB -0.719 31.930 32.600 0.082 0.000 1.356 97 M HN 0.368 nan 8.290 nan 0.000 0.406 98 E N 0.132 120.366 120.200 0.057 0.000 2.150 98 E HA -0.149 4.202 4.350 0.002 0.000 0.193 98 E C 2.123 178.740 176.600 0.027 0.000 0.985 98 E CA 1.146 57.559 56.400 0.021 0.000 0.814 98 E CB -0.141 29.545 29.700 -0.024 0.000 0.752 98 E HN 0.543 nan 8.360 nan 0.000 0.466 99 L N 0.025 121.268 121.223 0.033 0.000 2.027 99 L HA -0.088 4.253 4.340 0.002 0.000 0.206 99 L C 2.592 179.461 176.870 -0.002 0.000 1.074 99 L CA 1.213 56.057 54.840 0.005 0.000 0.745 99 L CB -0.785 41.281 42.059 0.012 0.000 0.898 99 L HN 0.243 nan 8.230 nan 0.000 0.433 100 G N -0.895 107.923 108.800 0.029 0.000 2.421 100 G HA2 -0.353 3.608 3.960 0.002 0.000 0.216 100 G HA3 -0.353 3.608 3.960 0.002 0.000 0.216 100 G C 1.537 176.450 174.900 0.021 0.000 1.171 100 G CA 0.844 45.959 45.100 0.025 0.000 0.775 100 G HN 0.359 nan 8.290 nan 0.000 0.543 101 Y N 1.873 122.138 120.300 -0.059 0.000 2.181 101 Y HA -0.016 4.535 4.550 0.002 0.000 0.288 101 Y C 2.962 178.801 175.900 -0.101 0.000 1.146 101 Y CA 1.595 59.645 58.100 -0.083 0.000 1.164 101 Y CB -0.190 38.199 38.460 -0.118 0.000 0.982 101 Y HN 0.258 nan 8.280 nan 0.000 0.515 102 A N 0.149 122.889 122.820 -0.133 0.000 1.908 102 A HA -0.224 4.097 4.320 0.002 0.000 0.218 102 A C 2.151 179.621 177.584 -0.188 0.000 1.181 102 A CA 1.760 53.685 52.037 -0.186 0.000 0.627 102 A CB -1.224 17.716 19.000 -0.100 0.000 0.818 102 A HN 0.593 nan 8.150 nan 0.000 0.445 103 L N 0.849 121.989 121.223 -0.138 0.000 2.042 103 L HA -0.164 4.176 4.340 0.002 0.000 0.210 103 L C 2.707 179.491 176.870 -0.143 0.000 1.076 103 L CA 2.845 57.617 54.840 -0.114 0.000 0.749 103 L CB -0.618 41.393 42.059 -0.079 0.000 0.893 103 L HN 0.500 nan 8.230 nan 0.000 0.432 104 S N -1.670 113.911 115.700 -0.199 0.000 2.423 104 S HA -0.167 4.304 4.470 0.002 0.000 0.231 104 S C 1.716 176.164 174.600 -0.254 0.000 1.014 104 S CA 0.861 58.934 58.200 -0.211 0.000 0.965 104 S CB -0.514 62.549 63.200 -0.228 0.000 0.785 104 S HN 0.617 nan 8.310 nan 0.000 0.495 105 Q N 0.750 120.342 119.800 -0.346 0.000 2.360 105 Q HA 0.273 4.614 4.340 0.002 0.000 0.202 105 Q C 1.293 177.200 176.000 -0.155 0.000 0.915 105 Q CA 0.588 56.221 55.803 -0.284 0.000 0.943 105 Q CB -0.166 28.348 28.738 -0.375 0.000 1.064 105 Q HN 0.804 nan 8.270 nan 0.000 0.511 106 G N 1.869 110.594 108.800 -0.124 0.000 2.246 106 G HA2 -0.234 3.727 3.960 0.002 0.000 0.273 106 G HA3 -0.234 3.727 3.960 0.002 0.000 0.273 106 G C -0.085 174.799 174.900 -0.026 0.000 1.055 106 G CA 0.159 45.221 45.100 -0.064 0.000 0.851 106 G HN 0.063 nan 8.290 nan 0.000 0.500 107 K N -0.810 119.571 120.400 -0.033 0.000 2.087 107 K HA 0.404 4.725 4.320 0.002 0.000 0.255 107 K C 0.043 176.696 176.600 0.089 0.000 0.988 107 K CA -1.025 55.279 56.287 0.029 0.000 0.915 107 K CB 1.181 33.681 32.500 0.001 0.000 1.043 107 K HN 0.262 nan 8.250 nan 0.000 0.457 108 Y N 0.799 121.115 120.300 0.026 0.000 2.377 108 Y HA 0.111 4.662 4.550 0.001 0.000 0.330 108 Y C -0.382 175.539 175.900 0.035 0.000 1.108 108 Y CA -0.313 57.815 58.100 0.047 0.000 1.308 108 Y CB 0.706 39.229 38.460 0.105 0.000 1.216 108 Y HN 0.111 nan 8.280 nan 0.000 0.518 109 V N 8.826 128.491 119.914 -0.415 0.000 2.334 109 V HA 0.232 4.353 4.120 0.002 0.000 0.281 109 V C -0.476 175.291 176.094 -0.545 0.000 1.016 109 V CA -0.863 61.234 62.300 -0.338 0.000 0.832 109 V CB 1.089 32.775 31.823 -0.230 0.000 0.999 109 V HN 0.665 nan 8.190 nan 0.000 0.439 110 L N 6.731 127.749 121.223 -0.343 0.000 2.325 110 L HA 0.606 4.947 4.340 0.002 0.000 0.281 110 L C -0.895 175.869 176.870 -0.177 0.000 1.004 110 L CA -0.442 54.214 54.840 -0.307 0.000 0.823 110 L CB 1.669 43.633 42.059 -0.158 0.000 1.236 110 L HN 0.528 nan 8.230 nan 0.000 0.415 111 L N 5.398 126.503 121.223 -0.197 0.000 2.325 111 L HA 0.540 4.881 4.340 0.002 0.000 0.279 111 L C -0.546 176.283 176.870 -0.068 0.000 1.054 111 L CA -0.791 53.964 54.840 -0.142 0.000 0.804 111 L CB 1.994 43.887 42.059 -0.277 0.000 1.200 111 L HN 0.314 nan 8.230 nan 0.000 0.436 112 V N 4.661 124.577 119.914 0.004 0.000 2.443 112 V HA 0.445 4.566 4.120 0.002 0.000 0.293 112 V C -0.049 176.119 176.094 0.124 0.000 1.021 112 V CA -0.308 62.027 62.300 0.059 0.000 0.848 112 V CB 1.823 33.674 31.823 0.046 0.000 0.998 112 V HN 0.510 nan 8.190 nan 0.000 0.424 113 I N 6.262 126.948 120.570 0.193 0.000 2.412 113 I HA 0.424 4.595 4.170 0.002 0.000 0.296 113 I C -2.424 173.833 176.117 0.233 0.000 0.987 113 I CA -2.352 59.089 61.300 0.235 0.000 1.180 113 I CB 2.507 40.673 38.000 0.277 0.000 1.340 113 I HN 0.348 nan 8.210 nan 0.000 0.455 114 P HA -0.004 nan 4.420 nan 0.000 0.264 114 P C -0.214 177.195 177.300 0.182 0.000 1.183 114 P CA 0.294 63.487 63.100 0.155 0.000 0.763 114 P CB 0.574 32.353 31.700 0.131 0.000 0.807 115 D N 2.302 122.788 120.400 0.142 0.000 2.133 115 D HA -0.256 4.385 4.640 0.002 0.000 0.192 115 D C 1.754 178.148 176.300 0.157 0.000 1.001 115 D CA 1.546 55.627 54.000 0.135 0.000 0.844 115 D CB -0.153 40.693 40.800 0.078 0.000 0.944 115 D HN 0.585 nan 8.370 nan 0.000 0.447 116 E N 0.440 120.715 120.200 0.125 0.000 2.209 116 E HA -0.205 4.146 4.350 0.002 0.000 0.196 116 E C 0.629 177.309 176.600 0.132 0.000 0.993 116 E CA 1.161 57.629 56.400 0.112 0.000 0.819 116 E CB -0.114 29.638 29.700 0.087 0.000 0.745 116 E HN 0.385 nan 8.360 nan 0.000 0.477 117 D N -0.339 120.159 120.400 0.164 0.000 2.379 117 D HA -0.012 4.629 4.640 0.002 0.000 0.208 117 D C -0.186 176.243 176.300 0.216 0.000 1.065 117 D CA -0.175 53.925 54.000 0.167 0.000 0.848 117 D CB -0.262 40.630 40.800 0.153 0.000 0.949 117 D HN 0.150 nan 8.370 nan 0.000 0.509 118 Y N 1.326 121.717 120.300 0.151 0.000 2.745 118 Y HA 0.243 4.794 4.550 0.001 0.000 0.335 118 Y C 1.544 177.540 175.900 0.161 0.000 1.212 118 Y CA 1.475 59.695 58.100 0.201 0.000 1.535 118 Y CB 0.218 38.775 38.460 0.161 0.000 1.220 118 Y HN 0.189 nan 8.280 nan 0.000 0.531 119 G N 4.110 112.831 108.800 -0.131 0.000 2.481 119 G HA2 -0.205 3.756 3.960 0.002 0.000 0.200 119 G HA3 -0.205 3.756 3.960 0.002 0.000 0.200 119 G C 0.159 175.050 174.900 -0.015 0.000 1.012 119 G CA -0.371 44.625 45.100 -0.173 0.000 0.676 119 G HN 0.506 nan 8.290 nan 0.000 0.488 120 K N 1.603 122.066 120.400 0.106 0.000 2.380 120 K HA 0.359 4.680 4.320 0.002 0.000 0.267 120 K C -2.416 174.306 176.600 0.204 0.000 0.990 120 K CA -1.145 55.217 56.287 0.125 0.000 0.946 120 K CB 0.323 32.898 32.500 0.124 0.000 0.937 120 K HN 0.086 nan 8.250 nan 0.000 0.491 121 P HA -0.021 nan 4.420 nan 0.000 0.265 121 P C -0.606 176.903 177.300 0.349 0.000 1.193 121 P CA 0.331 63.588 63.100 0.263 0.000 0.765 121 P CB 0.279 32.130 31.700 0.251 0.000 0.823 122 I N -1.010 119.719 120.570 0.264 0.000 2.785 122 I HA 0.517 4.688 4.170 0.002 0.000 0.302 122 I C -0.101 175.912 176.117 -0.174 0.000 1.069 122 I CA -1.305 60.095 61.300 0.166 0.000 1.045 122 I CB 1.949 39.897 38.000 -0.087 0.000 1.236 122 I HN 0.100 nan 8.210 nan 0.000 0.429 123 N N 2.996 121.528 118.700 -0.280 0.000 2.412 123 N HA -0.057 4.684 4.740 0.002 0.000 0.258 123 N C 0.797 176.101 175.510 -0.343 0.000 1.236 123 N CA 0.135 52.773 53.050 -0.686 0.000 0.882 123 N CB 1.026 39.389 38.487 -0.207 0.000 1.066 123 N HN 0.846 nan 8.380 nan 0.000 0.465 124 L N 5.508 126.501 121.223 -0.382 0.000 2.034 124 L HA -0.259 4.082 4.340 0.002 0.000 0.217 124 L C 2.076 178.977 176.870 0.053 0.000 1.077 124 L CA 1.870 56.633 54.840 -0.129 0.000 0.769 124 L CB -0.344 41.637 42.059 -0.129 0.000 0.890 124 L HN 0.633 nan 8.230 nan 0.000 0.435 125 M N -1.119 118.482 119.600 0.002 0.000 2.213 125 M HA -0.128 4.353 4.480 0.002 0.000 0.263 125 M C 2.336 178.664 176.300 0.046 0.000 1.062 125 M CA 1.602 56.928 55.300 0.044 0.000 1.105 125 M CB -1.811 30.806 32.600 0.028 0.000 1.385 125 M HN 0.313 nan 8.290 nan 0.000 0.417 126 S N -0.676 115.038 115.700 0.024 0.000 2.387 126 S HA -0.133 4.338 4.470 0.002 0.000 0.226 126 S C 1.536 176.092 174.600 -0.074 0.000 1.026 126 S CA 0.707 58.880 58.200 -0.044 0.000 0.972 126 S CB -0.400 62.735 63.200 -0.108 0.000 0.814 126 S HN 0.674 nan 8.310 nan 0.000 0.477 127 W N 2.743 123.921 121.300 -0.205 0.000 2.358 127 W HA -0.052 4.608 4.660 0.001 0.000 0.303 127 W C 2.222 178.713 176.519 -0.048 0.000 1.208 127 W CA 1.378 58.634 57.345 -0.150 0.000 1.274 127 W CB -0.930 28.480 29.460 -0.082 0.000 1.138 127 W HN 0.257 nan 8.180 nan 0.000 0.515 128 G N 0.504 109.413 108.800 0.182 0.000 2.421 128 G HA2 -0.297 3.664 3.960 0.002 0.000 0.216 128 G HA3 -0.297 3.664 3.960 0.002 0.000 0.216 128 G C 1.388 176.230 174.900 -0.096 0.000 1.171 128 G CA 2.361 47.476 45.100 0.025 0.000 0.775 128 G HN 0.411 nan 8.290 nan 0.000 0.543 129 V N -0.846 119.026 119.914 -0.071 0.000 2.626 129 V HA 0.062 4.183 4.120 0.002 0.000 0.252 129 V C 1.503 177.508 176.094 -0.150 0.000 1.067 129 V CA 0.724 62.970 62.300 -0.090 0.000 1.081 129 V CB -0.979 30.805 31.823 -0.065 0.000 0.686 129 V HN 0.125 nan 8.190 nan 0.000 0.468 130 S N 1.635 117.208 115.700 -0.212 0.000 2.560 130 S HA 0.077 4.548 4.470 0.002 0.000 0.284 130 S C 0.767 175.187 174.600 -0.300 0.000 1.327 130 S CA 0.120 58.148 58.200 -0.288 0.000 1.055 130 S CB 0.708 63.703 63.200 -0.341 0.000 0.868 130 S HN 0.561 nan 8.310 nan 0.000 0.506 131 D N 1.282 121.457 120.400 -0.375 0.000 2.366 131 D HA 0.136 4.777 4.640 0.002 0.000 0.205 131 D C 0.445 176.458 176.300 -0.478 0.000 1.022 131 D CA 0.550 54.368 54.000 -0.302 0.000 0.868 131 D CB 0.181 40.745 40.800 -0.393 0.000 0.953 131 D HN 0.600 nan 8.370 nan 0.000 0.514 132 N N -0.739 117.677 118.700 -0.474 0.000 3.521 132 N HA 0.167 4.908 4.740 0.002 0.000 0.228 132 N C -2.226 173.139 175.510 -0.241 0.000 1.328 132 N CA -0.475 52.373 53.050 -0.337 0.000 0.907 132 N CB 2.024 40.451 38.487 -0.099 0.000 1.487 132 N HN -0.192 nan 8.380 nan 0.000 0.503 133 V N 3.778 123.637 119.914 -0.091 0.000 2.655 133 V HA 0.679 4.800 4.120 0.002 0.000 0.301 133 V C -0.864 175.371 176.094 0.236 0.000 1.082 133 V CA -0.388 61.909 62.300 -0.005 0.000 0.899 133 V CB 1.070 32.817 31.823 -0.126 0.000 1.014 133 V HN 0.629 nan 8.190 nan 0.000 0.429 134 I N 3.544 124.222 120.570 0.180 0.000 3.170 134 I HA 0.724 4.895 4.170 0.002 0.000 0.312 134 I C -0.471 175.724 176.117 0.131 0.000 1.085 134 I CA -1.235 60.147 61.300 0.137 0.000 0.999 134 I CB 2.350 40.373 38.000 0.039 0.000 1.233 134 I HN 0.732 nan 8.210 nan 0.000 0.467 135 K N 1.609 121.937 120.400 -0.120 0.000 2.098 135 K HA 0.373 4.694 4.320 0.002 0.000 0.261 135 K C 0.393 177.009 176.600 0.027 0.000 0.987 135 K CA -0.760 55.505 56.287 -0.036 0.000 0.916 135 K CB 1.655 34.016 32.500 -0.232 0.000 1.039 135 K HN 0.709 nan 8.250 nan 0.000 0.455 136 M N 2.222 121.869 119.600 0.078 0.000 2.108 136 M HA -0.260 4.221 4.480 0.002 0.000 0.257 136 M C 1.854 178.192 176.300 0.063 0.000 1.071 136 M CA 2.438 57.786 55.300 0.080 0.000 1.093 136 M CB -0.644 32.012 32.600 0.094 0.000 1.345 136 M HN 0.877 nan 8.290 nan 0.000 0.403 137 S N -1.009 114.716 115.700 0.041 0.000 2.419 137 S HA -0.201 4.270 4.470 0.002 0.000 0.233 137 S C 1.720 176.342 174.600 0.037 0.000 1.016 137 S CA 1.384 59.604 58.200 0.034 0.000 0.974 137 S CB -0.776 62.434 63.200 0.017 0.000 0.786 137 S HN 0.754 nan 8.310 nan 0.000 0.492 138 Q N 0.018 119.837 119.800 0.032 0.000 2.389 138 Q HA 0.252 4.593 4.340 0.002 0.000 0.204 138 Q C 1.903 177.972 176.000 0.115 0.000 0.944 138 Q CA 0.256 56.093 55.803 0.057 0.000 0.908 138 Q CB -0.298 28.467 28.738 0.045 0.000 1.002 138 Q HN 0.413 nan 8.270 nan 0.000 0.493 139 L N 2.276 123.567 121.223 0.113 0.000 2.043 139 L HA -0.252 4.089 4.340 0.002 0.000 0.212 139 L C 2.134 179.130 176.870 0.209 0.000 1.075 139 L CA 1.981 56.919 54.840 0.162 0.000 0.752 139 L CB -0.336 41.809 42.059 0.143 0.000 0.891 139 L HN 0.158 nan 8.230 nan 0.000 0.432 140 K N -2.185 118.303 120.400 0.147 0.000 2.360 140 K HA -0.119 4.202 4.320 0.002 0.000 0.201 140 K C 0.805 177.486 176.600 0.134 0.000 1.046 140 K CA 1.607 57.974 56.287 0.133 0.000 0.945 140 K CB -0.235 32.317 32.500 0.087 0.000 0.750 140 K HN 0.321 nan 8.250 nan 0.000 0.464 141 D N -0.082 120.396 120.400 0.130 0.000 2.449 141 D HA 0.063 4.704 4.640 0.002 0.000 0.210 141 D C -0.370 175.978 176.300 0.079 0.000 1.094 141 D CA -0.304 53.749 54.000 0.088 0.000 0.846 141 D CB 0.043 40.868 40.800 0.042 0.000 1.003 141 D HN 0.102 nan 8.370 nan 0.000 0.504 142 F N 2.515 122.439 119.950 -0.043 0.000 2.612 142 F HA -0.024 4.504 4.527 0.001 0.000 0.389 142 F C 0.797 176.455 175.800 -0.237 0.000 1.055 142 F CA -0.163 57.715 58.000 -0.204 0.000 1.232 142 F CB 0.398 39.177 39.000 -0.368 0.000 1.044 142 F HN -0.282 nan 8.300 nan 0.000 0.560 143 N N 6.395 124.662 118.700 -0.722 0.000 2.482 143 N HA 0.044 4.785 4.740 0.002 0.000 0.242 143 N C 0.211 175.458 175.510 -0.437 0.000 1.100 143 N CA -0.006 52.796 53.050 -0.414 0.000 0.946 143 N CB -0.230 38.040 38.487 -0.360 0.000 1.227 143 N HN 0.578 nan 8.380 nan 0.000 0.508 144 F N 1.175 121.169 119.950 0.073 0.000 2.699 144 F HA 0.079 4.608 4.527 0.002 0.000 0.298 144 F C 1.704 177.498 175.800 -0.010 0.000 1.154 144 F CA 0.212 58.300 58.000 0.145 0.000 1.457 144 F CB 0.166 39.285 39.000 0.198 0.000 1.106 144 F HN 0.454 nan 8.300 nan 0.000 0.585 145 N N 0.357 119.099 118.700 0.071 0.000 2.446 145 N HA -0.017 4.724 4.740 0.002 0.000 0.179 145 N C 0.232 175.706 175.510 -0.060 0.000 1.054 145 N CA 0.716 53.776 53.050 0.016 0.000 0.905 145 N CB 0.063 38.556 38.487 0.010 0.000 0.973 145 N HN 0.292 nan 8.380 nan 0.000 0.448 146 K N 1.029 121.346 120.400 -0.139 0.000 3.253 146 K HA 0.236 4.557 4.320 0.002 0.000 0.174 146 K C -2.647 173.790 176.600 -0.272 0.000 1.071 146 K CA -1.105 55.078 56.287 -0.173 0.000 0.836 146 K CB 1.749 34.153 32.500 -0.160 0.000 0.922 146 K HN 0.034 nan 8.250 nan 0.000 0.565 147 P HA 0.114 nan 4.420 nan 0.000 0.271 147 P C -0.539 176.568 177.300 -0.322 0.000 1.216 147 P CA -0.164 62.602 63.100 -0.557 0.000 0.771 147 P CB 0.941 31.907 31.700 -1.222 0.000 0.864 148 R N 2.023 122.466 120.500 -0.095 0.000 2.854 148 R HA 0.453 4.794 4.340 0.002 0.000 0.271 148 R C -0.425 176.026 176.300 0.253 0.000 0.994 148 R CA -1.006 55.140 56.100 0.075 0.000 0.945 148 R CB 1.150 31.452 30.300 0.004 0.000 1.194 148 R HN 0.476 nan 8.270 nan 0.000 0.476 149 F N 0.922 120.915 119.950 0.072 0.000 2.389 149 F HA 0.342 4.870 4.527 0.002 0.000 0.337 149 F C -0.288 175.452 175.800 -0.100 0.000 1.112 149 F CA 0.457 58.446 58.000 -0.019 0.000 1.192 149 F CB 0.832 39.758 39.000 -0.122 0.000 1.185 149 F HN 0.352 nan 8.300 nan 0.000 0.552 150 D N 3.724 123.333 120.400 -1.319 0.000 2.706 150 D HA 0.260 4.901 4.640 0.002 0.000 0.225 150 D C -1.473 174.209 176.300 -1.030 0.000 1.241 150 D CA -0.433 53.027 54.000 -0.899 0.000 0.784 150 D CB 1.131 41.768 40.800 -0.272 0.000 1.521 150 D HN 0.345 nan 8.370 nan 0.000 0.461 151 F N 1.498 121.226 119.950 -0.371 0.000 2.389 151 F HA 0.273 4.801 4.527 0.001 0.000 0.337 151 F C 0.460 176.310 175.800 0.083 0.000 1.112 151 F CA -0.807 57.121 58.000 -0.120 0.000 1.192 151 F CB 0.788 39.873 39.000 0.141 0.000 1.185 151 F HN 0.264 nan 8.300 nan 0.000 0.552 152 Y N 1.995 122.467 120.300 0.288 0.000 2.544 152 Y HA 0.018 4.569 4.550 0.002 0.000 0.330 152 Y C 0.478 176.506 175.900 0.214 0.000 1.136 152 Y CA -0.813 57.414 58.100 0.210 0.000 1.417 152 Y CB 0.538 39.150 38.460 0.254 0.000 1.229 152 Y HN 0.544 nan 8.280 nan 0.000 0.532 153 E N 5.177 125.377 120.200 0.001 0.000 1.979 153 E HA 0.403 4.754 4.350 0.002 0.000 0.285 153 E C -0.384 175.851 176.600 -0.608 0.000 1.188 153 E CA 0.106 56.447 56.400 -0.100 0.000 1.214 153 E CB -0.181 29.619 29.700 0.166 0.000 1.210 153 E HN 0.822 nan 8.360 nan 0.000 0.477 154 G N 0.327 108.542 108.800 -0.975 0.000 2.489 154 G HA2 0.601 4.562 3.960 0.002 0.000 0.305 154 G HA3 0.601 4.562 3.960 0.002 0.000 0.305 154 G C -1.217 173.355 174.900 -0.547 0.000 1.311 154 G CA -0.309 44.117 45.100 -1.124 0.000 0.813 154 G HN 0.369 nan 8.290 nan 0.000 0.480 155 A N -1.303 121.382 122.820 -0.226 0.000 2.279 155 A HA 0.826 5.147 4.320 0.002 0.000 0.303 155 A C -0.339 177.298 177.584 0.088 0.000 1.108 155 A CA -0.265 51.743 52.037 -0.048 0.000 0.830 155 A CB 1.510 20.503 19.000 -0.013 0.000 1.106 155 A HN 2.088 nan 8.150 nan 0.000 0.493 156 V N 2.713 122.593 119.914 -0.057 0.000 2.567 156 V HA 0.601 4.722 4.120 0.002 0.000 0.298 156 V C -0.924 175.108 176.094 -0.104 0.000 1.047 156 V CA -0.739 61.482 62.300 -0.132 0.000 0.880 156 V CB 0.852 32.404 31.823 -0.453 0.000 1.009 156 V HN 1.115 nan 8.190 nan 0.000 0.429 157 Y N 0.000 120.266 120.300 -0.057 0.000 2.660 157 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 157 Y CA 0.000 58.072 58.100 -0.046 0.000 1.940 157 Y CB 0.000 38.452 38.460 -0.014 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758