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 2x2s_1_D DATA FIRST_RESID 2 DATA SEQUENCE GFKGVGTYEI VPYQAPSLNL NAWEGKLEPG AVVRTYTRGD KPSDNAKWQV DATA SEQUENCE ALVAGSGDSA EYLIINVHSG YFLTATKENH IVSTPQISPT DPSARWTIKP DATA SEQUENCE ATTHQYEVFT INNKVSELGQ LTVKDYSTHS GADVLSASAK TADNQKWYFD DATA SEQUENCE AK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 175.126 174.900 0.376 0.000 0.946 2 G CA 0.000 45.316 45.100 0.361 0.000 0.502 3 F N 1.923 121.910 119.950 0.061 0.000 2.472 3 F HA 0.463 4.990 4.527 0.000 0.000 0.364 3 F C 1.443 177.279 175.800 0.061 0.000 1.090 3 F CA -0.178 57.644 58.000 -0.297 0.000 1.188 3 F CB 0.935 39.286 39.000 -1.081 0.000 1.105 3 F HN 0.428 nan 8.300 nan 0.000 0.536 4 K N 4.460 124.588 120.400 -0.453 0.000 2.706 4 K HA 0.548 4.868 4.320 -0.000 0.000 0.203 4 K C 0.627 176.898 176.600 -0.549 0.000 1.102 4 K CA -0.035 56.067 56.287 -0.307 0.000 1.058 4 K CB 0.549 32.998 32.500 -0.086 0.000 0.779 4 K HN 0.860 nan 8.250 nan 0.000 0.483 5 G N 1.523 109.471 108.800 -1.419 0.000 2.554 5 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.253 5 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.253 5 G C -0.029 174.559 174.900 -0.521 0.000 1.172 5 G CA -0.202 44.304 45.100 -0.990 0.000 0.950 5 G HN 0.678 nan 8.290 nan 0.000 0.557 6 V N 0.147 119.995 119.914 -0.110 0.000 2.763 6 V HA 0.633 4.753 4.120 -0.000 0.000 0.306 6 V C 1.038 177.119 176.094 -0.021 0.000 1.059 6 V CA 1.222 63.538 62.300 0.027 0.000 1.138 6 V CB 0.642 32.510 31.823 0.075 0.000 0.940 6 V HN 2.758 nan 8.190 nan 0.000 0.489 7 G N 2.744 111.534 108.800 -0.016 0.000 2.320 7 G HA2 0.452 4.412 3.960 -0.000 0.000 0.297 7 G HA3 0.452 4.412 3.960 -0.000 0.000 0.297 7 G C -0.828 173.858 174.900 -0.357 0.000 1.344 7 G CA -0.292 44.639 45.100 -0.281 0.000 0.851 7 G HN 0.989 nan 8.290 nan 0.000 0.567 8 T N 0.810 115.074 114.554 -0.483 0.000 2.767 8 T HA 0.694 5.044 4.350 -0.000 0.000 0.284 8 T C -1.191 173.270 174.700 -0.399 0.000 0.973 8 T CA 0.077 62.020 62.100 -0.263 0.000 0.996 8 T CB 0.776 69.571 68.868 -0.123 0.000 0.927 8 T HN 0.411 nan 8.240 nan 0.000 0.456 9 Y N 0.288 120.713 120.300 0.207 0.000 2.581 9 Y HA 0.420 4.970 4.550 -0.000 0.000 0.345 9 Y C 0.393 176.439 175.900 0.244 0.000 1.036 9 Y CA -1.392 56.855 58.100 0.244 0.000 1.042 9 Y CB 1.548 40.235 38.460 0.378 0.000 1.289 9 Y HN 0.529 nan 8.280 nan 0.000 0.471 10 E N 2.198 122.627 120.200 0.382 0.000 2.259 10 E HA 0.425 4.775 4.350 -0.000 0.000 0.281 10 E C -1.046 175.678 176.600 0.206 0.000 1.027 10 E CA -0.309 56.272 56.400 0.303 0.000 0.838 10 E CB 1.188 31.016 29.700 0.214 0.000 1.066 10 E HN 0.399 nan 8.360 nan 0.000 0.401 11 I N 3.559 124.191 120.570 0.103 0.000 2.328 11 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 11 I C -0.693 175.466 176.117 0.070 0.000 1.012 11 I CA -0.723 60.452 61.300 -0.207 0.000 1.195 11 I CB 1.228 38.886 38.000 -0.570 0.000 1.350 11 I HN 0.158 nan 8.210 nan 0.000 0.464 12 V N 8.773 128.792 119.914 0.175 0.000 2.409 12 V HA 0.369 4.489 4.120 -0.000 0.000 0.291 12 V C -2.131 174.126 176.094 0.272 0.000 1.020 12 V CA -1.841 60.618 62.300 0.264 0.000 0.848 12 V CB 1.896 33.862 31.823 0.238 0.000 0.990 12 V HN 0.548 nan 8.190 nan 0.000 0.430 13 P HA 0.043 nan 4.420 nan 0.000 0.271 13 P C 0.204 177.376 177.300 -0.213 0.000 1.220 13 P CA 0.015 62.846 63.100 -0.449 0.000 0.768 13 P CB 0.803 32.212 31.700 -0.485 0.000 0.848 14 Y N 4.179 124.183 120.300 -0.493 0.000 2.151 14 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 14 Y C 2.120 177.938 175.900 -0.137 0.000 1.166 14 Y CA 1.920 59.813 58.100 -0.345 0.000 1.163 14 Y CB -0.298 37.861 38.460 -0.501 0.000 0.974 14 Y HN 0.381 nan 8.280 nan 0.000 0.511 15 Q N -0.732 118.986 119.800 -0.137 0.000 2.432 15 Q HA 0.198 4.538 4.340 -0.000 0.000 0.205 15 Q C 0.241 176.172 176.000 -0.116 0.000 0.945 15 Q CA 0.583 56.310 55.803 -0.127 0.000 0.924 15 Q CB 0.334 29.061 28.738 -0.019 0.000 1.016 15 Q HN 0.443 nan 8.270 nan 0.000 0.503 16 A N 1.345 124.102 122.820 -0.104 0.000 3.370 16 A HA 0.262 4.582 4.320 -0.000 0.000 0.295 16 A C -2.172 175.389 177.584 -0.038 0.000 1.030 16 A CA -0.949 51.048 52.037 -0.066 0.000 0.883 16 A CB 0.505 19.476 19.000 -0.049 0.000 1.191 16 A HN -0.069 nan 8.150 nan 0.000 0.507 17 P HA -0.121 nan 4.420 nan 0.000 0.230 17 P C 1.199 178.490 177.300 -0.015 0.000 1.158 17 P CA 1.560 64.660 63.100 0.000 0.000 0.769 17 P CB 0.071 31.749 31.700 -0.037 0.000 0.807 18 S N -1.493 114.187 115.700 -0.034 0.000 2.603 18 S HA 0.091 4.561 4.470 -0.000 0.000 0.220 18 S C 0.808 175.390 174.600 -0.031 0.000 0.967 18 S CA -0.175 58.001 58.200 -0.040 0.000 0.920 18 S CB -0.863 62.299 63.200 -0.064 0.000 0.773 18 S HN 0.042 nan 8.310 nan 0.000 0.529 19 L N 1.719 122.942 121.223 -0.001 0.000 2.304 19 L HA 0.651 4.991 4.340 -0.000 0.000 0.268 19 L C -0.319 176.615 176.870 0.106 0.000 1.010 19 L CA -1.150 53.712 54.840 0.036 0.000 0.813 19 L CB 1.192 43.277 42.059 0.044 0.000 1.315 19 L HN 0.272 nan 8.230 nan 0.000 0.445 20 N N -0.042 118.758 118.700 0.167 0.000 2.774 20 N HA 0.430 5.170 4.740 -0.000 0.000 0.264 20 N C -1.324 174.358 175.510 0.286 0.000 1.415 20 N CA -0.862 52.324 53.050 0.226 0.000 0.815 20 N CB 0.989 39.606 38.487 0.218 0.000 1.514 20 N HN 0.412 nan 8.380 nan 0.000 0.523 21 L N 0.980 122.371 121.223 0.280 0.000 2.361 21 L HA 0.416 4.756 4.340 -0.000 0.000 0.278 21 L C -0.442 176.734 176.870 0.510 0.000 1.113 21 L CA 0.290 55.277 54.840 0.245 0.000 0.849 21 L CB -0.516 41.447 42.059 -0.160 0.000 1.155 21 L HN 0.735 nan 8.230 nan 0.000 0.452 22 N N 4.336 123.314 118.700 0.464 0.000 2.352 22 N HA 0.445 5.185 4.740 -0.000 0.000 0.291 22 N C -1.245 174.533 175.510 0.445 0.000 1.040 22 N CA -0.439 52.876 53.050 0.442 0.000 0.864 22 N CB 2.062 40.789 38.487 0.401 0.000 1.440 22 N HN 0.680 nan 8.380 nan 0.000 0.483 23 A N 4.461 127.499 122.820 0.363 0.000 2.410 23 A HA 0.106 4.426 4.320 -0.000 0.000 0.292 23 A C 0.153 177.879 177.584 0.236 0.000 1.232 23 A CA -0.676 51.547 52.037 0.310 0.000 0.893 23 A CB -0.259 18.849 19.000 0.181 0.000 1.131 23 A HN 0.721 nan 8.150 nan 0.000 0.530 24 W N 3.253 124.589 121.300 0.059 0.000 2.397 24 W HA 0.077 4.737 4.660 -0.000 0.000 0.327 24 W C 0.093 176.595 176.519 -0.028 0.000 1.421 24 W CA 1.020 58.360 57.345 -0.008 0.000 1.288 24 W CB 0.041 29.505 29.460 0.007 0.000 1.312 24 W HN 1.033 nan 8.180 nan 0.000 0.559 25 E N 2.023 121.925 120.200 -0.496 0.000 4.202 25 E HA -0.216 4.134 4.350 -0.000 0.000 0.388 25 E C 1.018 177.482 176.600 -0.227 0.000 0.580 25 E CA 0.806 56.962 56.400 -0.407 0.000 1.386 25 E CB -1.735 27.824 29.700 -0.236 0.000 1.836 25 E HN 0.918 nan 8.360 nan 0.000 0.378 26 G N 2.053 110.768 108.800 -0.142 0.000 2.323 26 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.292 26 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.292 26 G C 0.067 174.960 174.900 -0.011 0.000 1.040 26 G CA 1.486 46.511 45.100 -0.125 0.000 0.942 26 G HN 0.242 nan 8.290 nan 0.000 0.506 27 K N -1.168 119.280 120.400 0.080 0.000 2.090 27 K HA 0.599 4.918 4.320 -0.000 0.000 0.249 27 K C 1.480 178.191 176.600 0.185 0.000 0.995 27 K CA -0.885 55.480 56.287 0.129 0.000 0.914 27 K CB 0.993 33.534 32.500 0.068 0.000 1.057 27 K HN 0.070 nan 8.250 nan 0.000 0.462 28 L N 0.930 122.225 121.223 0.119 0.000 2.418 28 L HA 0.020 4.360 4.340 -0.000 0.000 0.218 28 L C 0.131 177.090 176.870 0.147 0.000 1.125 28 L CA 0.485 55.349 54.840 0.041 0.000 0.835 28 L CB -0.087 41.945 42.059 -0.045 0.000 0.953 28 L HN 0.553 nan 8.230 nan 0.000 0.454 29 E N 1.082 121.354 120.200 0.120 0.000 2.392 29 E HA 0.093 4.443 4.350 -0.000 0.000 0.264 29 E C -2.086 174.557 176.600 0.072 0.000 1.024 29 E CA -1.499 54.960 56.400 0.097 0.000 0.903 29 E CB 0.051 29.778 29.700 0.044 0.000 0.963 29 E HN -0.043 nan 8.360 nan 0.000 0.432 30 P HA 0.151 nan 4.420 nan 0.000 0.272 30 P C 0.369 177.550 177.300 -0.200 0.000 1.230 30 P CA 0.070 62.872 63.100 -0.497 0.000 0.788 30 P CB 0.771 31.987 31.700 -0.807 0.000 0.949 31 G N -0.421 108.288 108.800 -0.152 0.000 2.163 31 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.213 31 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.213 31 G C 0.361 175.290 174.900 0.048 0.000 0.991 31 G CA -0.057 45.019 45.100 -0.040 0.000 0.653 31 G HN 0.812 nan 8.290 nan 0.000 0.518 32 A N 0.075 122.950 122.820 0.092 0.000 2.561 32 A HA 0.571 4.891 4.320 -0.000 0.000 0.234 32 A C 1.268 178.951 177.584 0.165 0.000 1.055 32 A CA 0.674 52.803 52.037 0.152 0.000 0.756 32 A CB 0.233 19.348 19.000 0.192 0.000 0.986 32 A HN 1.971 nan 8.150 nan 0.000 0.505 33 V N 1.259 121.270 119.914 0.163 0.000 3.083 33 V HA 0.691 4.811 4.120 -0.000 0.000 0.306 33 V C 0.185 176.389 176.094 0.184 0.000 1.077 33 V CA -0.666 61.710 62.300 0.127 0.000 1.073 33 V CB 1.235 33.078 31.823 0.033 0.000 1.081 33 V HN 0.664 nan 8.190 nan 0.000 0.474 34 V N 3.742 123.737 119.914 0.135 0.000 2.459 34 V HA 0.664 4.783 4.120 -0.000 0.000 0.295 34 V C 0.211 176.360 176.094 0.091 0.000 1.029 34 V CA -0.549 61.855 62.300 0.174 0.000 0.874 34 V CB 1.363 33.262 31.823 0.126 0.000 0.985 34 V HN 1.034 nan 8.190 nan 0.000 0.438 35 R N 1.378 121.975 120.500 0.162 0.000 2.867 35 R HA 0.632 4.972 4.340 -0.000 0.000 0.268 35 R C -0.366 176.078 176.300 0.240 0.000 1.014 35 R CA -0.798 55.358 56.100 0.093 0.000 0.946 35 R CB 2.168 32.386 30.300 -0.137 0.000 1.208 35 R HN 0.798 nan 8.270 nan 0.000 0.477 36 T N -1.345 113.337 114.554 0.214 0.000 2.898 36 T HA 0.318 4.668 4.350 -0.000 0.000 0.301 36 T C -0.604 174.348 174.700 0.419 0.000 1.049 36 T CA -0.122 62.144 62.100 0.275 0.000 1.095 36 T CB 0.701 69.680 68.868 0.185 0.000 0.976 36 T HN 0.518 nan 8.240 nan 0.000 0.539 37 Y N -0.186 120.249 120.300 0.225 0.000 2.592 37 Y HA 0.355 4.904 4.550 -0.000 0.000 0.334 37 Y C -0.149 175.830 175.900 0.132 0.000 1.136 37 Y CA -0.864 57.368 58.100 0.221 0.000 1.042 37 Y CB 1.371 39.998 38.460 0.278 0.000 1.325 37 Y HN 0.972 nan 8.280 nan 0.000 0.457 38 T N 5.394 119.593 114.554 -0.592 0.000 2.867 38 T HA -0.000 4.350 4.350 -0.000 0.000 0.290 38 T C 1.391 176.017 174.700 -0.123 0.000 1.025 38 T CA 0.462 62.329 62.100 -0.387 0.000 1.146 38 T CB 0.315 68.832 68.868 -0.585 0.000 1.024 38 T HN 0.657 nan 8.240 nan 0.000 0.519 39 R N 2.247 122.725 120.500 -0.036 0.000 2.083 39 R HA 0.040 4.379 4.340 -0.000 0.000 0.237 39 R C 1.614 177.927 176.300 0.021 0.000 1.137 39 R CA 1.051 57.168 56.100 0.028 0.000 0.951 39 R CB -0.597 29.719 30.300 0.026 0.000 0.851 39 R HN 1.021 nan 8.270 nan 0.000 0.434 40 G N 0.474 109.264 108.800 -0.018 0.000 2.828 40 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.463 40 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.463 40 G C -0.388 174.511 174.900 -0.001 0.000 1.394 40 G CA -0.115 44.980 45.100 -0.008 0.000 0.862 40 G HN 0.231 nan 8.290 nan 0.000 0.540 41 D N 0.515 120.914 120.400 -0.002 0.000 2.224 41 D HA 0.068 4.708 4.640 -0.000 0.000 0.205 41 D C 1.096 177.400 176.300 0.007 0.000 0.965 41 D CA 1.425 55.425 54.000 -0.000 0.000 0.852 41 D CB 0.109 40.907 40.800 -0.003 0.000 0.947 41 D HN 0.346 nan 8.370 nan 0.000 0.494 42 K N 0.427 120.833 120.400 0.011 0.000 2.523 42 K HA 0.351 4.671 4.320 -0.000 0.000 0.257 42 K C -2.691 173.921 176.600 0.021 0.000 0.932 42 K CA -1.628 54.668 56.287 0.015 0.000 0.812 42 K CB 2.500 35.004 32.500 0.007 0.000 1.326 42 K HN -0.142 nan 8.250 nan 0.000 0.433 43 P HA 0.105 nan 4.420 nan 0.000 0.275 43 P C -0.206 177.099 177.300 0.008 0.000 1.227 43 P CA -0.256 62.866 63.100 0.036 0.000 0.781 43 P CB 0.675 32.405 31.700 0.050 0.000 0.906 44 S N 0.883 116.585 115.700 0.002 0.000 2.603 44 S HA 0.132 4.602 4.470 -0.000 0.000 0.268 44 S C 0.745 175.298 174.600 -0.079 0.000 1.317 44 S CA -0.427 57.743 58.200 -0.050 0.000 1.012 44 S CB 0.567 63.726 63.200 -0.068 0.000 0.926 44 S HN 0.310 nan 8.310 nan 0.000 0.539 45 D N 1.210 121.540 120.400 -0.117 0.000 2.219 45 D HA -0.105 4.535 4.640 -0.000 0.000 0.205 45 D C 1.666 177.870 176.300 -0.160 0.000 0.970 45 D CA 0.998 54.935 54.000 -0.104 0.000 0.851 45 D CB -0.354 40.426 40.800 -0.035 0.000 0.943 45 D HN 0.787 nan 8.370 nan 0.000 0.488 46 N N 0.529 119.109 118.700 -0.200 0.000 2.571 46 N HA -0.047 4.693 4.740 -0.000 0.000 0.189 46 N C 0.759 176.122 175.510 -0.245 0.000 1.154 46 N CA 0.469 53.390 53.050 -0.215 0.000 0.907 46 N CB 0.154 38.533 38.487 -0.180 0.000 0.977 46 N HN 0.017 nan 8.380 nan 0.000 0.449 47 A N -0.215 122.507 122.820 -0.163 0.000 2.606 47 A HA 0.276 4.596 4.320 -0.000 0.000 0.290 47 A C 0.110 177.674 177.584 -0.034 0.000 1.174 47 A CA -0.516 51.521 52.037 0.000 0.000 0.958 47 A CB 0.278 19.360 19.000 0.136 0.000 1.194 47 A HN 0.088 nan 8.150 nan 0.000 0.526 48 K N -0.492 119.740 120.400 -0.280 0.000 2.259 48 K HA 0.546 4.866 4.320 -0.000 0.000 0.252 48 K C -1.813 174.517 176.600 -0.449 0.000 0.936 48 K CA -0.374 55.816 56.287 -0.161 0.000 0.810 48 K CB 1.751 34.211 32.500 -0.066 0.000 1.143 48 K HN 0.362 nan 8.250 nan 0.000 0.427 49 W N 1.404 122.764 121.300 0.100 0.000 2.839 49 W HA 0.240 4.900 4.660 -0.000 0.000 0.334 49 W C -0.398 176.202 176.519 0.134 0.000 1.064 49 W CA -0.661 56.748 57.345 0.107 0.000 1.236 49 W CB 1.606 31.112 29.460 0.077 0.000 1.405 49 W HN 0.393 nan 8.180 nan 0.000 0.478 50 Q N 2.186 122.162 119.800 0.293 0.000 2.322 50 Q HA 0.468 4.808 4.340 -0.000 0.000 0.256 50 Q C -1.040 175.116 176.000 0.259 0.000 0.960 50 Q CA -0.210 55.722 55.803 0.216 0.000 0.934 50 Q CB 1.057 29.873 28.738 0.129 0.000 1.200 50 Q HN 0.403 nan 8.270 nan 0.000 0.435 51 V N 3.841 123.922 119.914 0.278 0.000 2.427 51 V HA 0.620 4.740 4.120 -0.000 0.000 0.268 51 V C -0.105 176.118 176.094 0.214 0.000 1.046 51 V CA -0.072 62.364 62.300 0.227 0.000 0.970 51 V CB 0.480 32.427 31.823 0.206 0.000 1.001 51 V HN 0.843 nan 8.190 nan 0.000 0.476 52 A N 5.839 128.811 122.820 0.252 0.000 2.319 52 A HA 0.735 5.055 4.320 -0.000 0.000 0.310 52 A C -0.864 176.883 177.584 0.271 0.000 1.152 52 A CA -0.656 51.505 52.037 0.207 0.000 0.783 52 A CB 1.136 20.193 19.000 0.095 0.000 1.184 52 A HN 0.781 nan 8.150 nan 0.000 0.474 53 L N 4.108 125.464 121.223 0.222 0.000 2.410 53 L HA 0.382 4.722 4.340 -0.000 0.000 0.273 53 L C 0.975 177.819 176.870 -0.042 0.000 1.144 53 L CA 0.684 55.535 54.840 0.018 0.000 0.863 53 L CB 1.222 43.272 42.059 -0.016 0.000 1.140 53 L HN 0.786 nan 8.230 nan 0.000 0.463 54 V N 2.002 121.855 119.914 -0.102 0.000 3.635 54 V HA 0.764 4.884 4.120 -0.000 0.000 0.266 54 V C 0.505 176.548 176.094 -0.086 0.000 1.316 54 V CA 0.490 62.743 62.300 -0.077 0.000 1.060 54 V CB -0.417 31.365 31.823 -0.068 0.000 0.820 54 V HN 0.903 nan 8.190 nan 0.000 0.447 55 A N -0.916 121.828 122.820 -0.127 0.000 2.604 55 A HA 0.802 5.122 4.320 -0.000 0.000 0.295 55 A C 0.307 177.814 177.584 -0.128 0.000 1.067 55 A CA 0.179 52.155 52.037 -0.103 0.000 0.683 55 A CB 0.778 19.729 19.000 -0.081 0.000 1.281 55 A HN 1.954 nan 8.150 nan 0.000 0.407 56 G N 0.232 108.980 108.800 -0.086 0.000 2.601 56 G HA2 0.415 4.375 3.960 -0.000 0.000 0.252 56 G HA3 0.415 4.375 3.960 -0.000 0.000 0.252 56 G C 0.302 175.154 174.900 -0.080 0.000 1.294 56 G CA 0.469 45.524 45.100 -0.075 0.000 0.912 56 G HN 2.918 nan 8.290 nan 0.000 0.574 57 S N -1.791 113.875 115.700 -0.057 0.000 2.587 57 S HA 0.893 5.363 4.470 -0.000 0.000 0.269 57 S C 0.900 175.508 174.600 0.014 0.000 1.154 57 S CA 0.685 58.868 58.200 -0.028 0.000 0.824 57 S CB 1.308 64.501 63.200 -0.011 0.000 1.118 57 S HN 3.253 nan 8.310 nan 0.000 0.462 58 G N 1.804 110.640 108.800 0.060 0.000 2.553 58 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.242 58 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.242 58 G C -0.000 174.995 174.900 0.159 0.000 1.277 58 G CA 0.668 45.831 45.100 0.105 0.000 0.910 58 G HN 0.839 nan 8.290 nan 0.000 0.576 59 D N 0.519 121.013 120.400 0.157 0.000 2.219 59 D HA 0.021 4.660 4.640 -0.000 0.000 0.205 59 D C 2.698 179.079 176.300 0.134 0.000 0.970 59 D CA 1.946 56.053 54.000 0.178 0.000 0.851 59 D CB -0.229 40.660 40.800 0.147 0.000 0.943 59 D HN 0.670 nan 8.370 nan 0.000 0.488 60 S N -0.638 115.111 115.700 0.082 0.000 2.575 60 S HA 0.362 4.832 4.470 -0.000 0.000 0.215 60 S C 0.997 175.599 174.600 0.005 0.000 0.966 60 S CA -0.276 57.950 58.200 0.045 0.000 0.911 60 S CB 0.062 63.275 63.200 0.022 0.000 0.780 60 S HN 0.192 nan 8.310 nan 0.000 0.514 61 A N 1.644 124.459 122.820 -0.008 0.000 2.520 61 A HA 0.313 4.633 4.320 -0.000 0.000 0.235 61 A C 0.252 177.670 177.584 -0.276 0.000 1.065 61 A CA 0.023 51.953 52.037 -0.179 0.000 0.764 61 A CB 0.058 18.904 19.000 -0.256 0.000 1.002 61 A HN 0.602 nan 8.150 nan 0.000 0.502 62 E N -0.035 119.949 120.200 -0.362 0.000 2.183 62 E HA 0.542 4.892 4.350 -0.000 0.000 0.271 62 E C -1.764 174.622 176.600 -0.357 0.000 0.919 62 E CA -0.180 56.083 56.400 -0.228 0.000 0.781 62 E CB 1.620 31.252 29.700 -0.114 0.000 1.140 62 E HN 0.616 nan 8.360 nan 0.000 0.402 63 Y N 0.875 121.230 120.300 0.091 0.000 2.499 63 Y HA 0.358 4.908 4.550 -0.000 0.000 0.347 63 Y C -0.150 175.828 175.900 0.130 0.000 0.987 63 Y CA -0.954 57.207 58.100 0.102 0.000 1.044 63 Y CB 1.240 39.779 38.460 0.133 0.000 1.245 63 Y HN 0.285 nan 8.280 nan 0.000 0.461 64 L N 3.990 125.340 121.223 0.211 0.000 2.395 64 L HA 0.434 4.774 4.340 -0.000 0.000 0.269 64 L C -0.485 176.510 176.870 0.209 0.000 1.133 64 L CA -0.333 54.583 54.840 0.126 0.000 0.812 64 L CB 0.709 42.630 42.059 -0.230 0.000 1.125 64 L HN 0.523 nan 8.230 nan 0.000 0.452 65 I N 4.288 124.996 120.570 0.230 0.000 2.428 65 I HA 0.342 4.512 4.170 -0.000 0.000 0.279 65 I C -0.426 175.945 176.117 0.424 0.000 1.040 65 I CA -0.146 61.271 61.300 0.194 0.000 1.171 65 I CB 0.984 38.892 38.000 -0.152 0.000 1.312 65 I HN 0.412 nan 8.210 nan 0.000 0.470 66 I N 5.319 126.161 120.570 0.454 0.000 2.321 66 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 66 I C 0.573 176.914 176.117 0.373 0.000 0.998 66 I CA -0.509 61.082 61.300 0.484 0.000 1.227 66 I CB 1.080 39.288 38.000 0.347 0.000 1.368 66 I HN 0.563 nan 8.210 nan 0.000 0.466 67 N N 4.657 123.490 118.700 0.222 0.000 2.454 67 N HA 0.003 4.742 4.740 -0.000 0.000 0.260 67 N C 0.891 176.274 175.510 -0.212 0.000 1.218 67 N CA 0.053 52.892 53.050 -0.353 0.000 0.904 67 N CB 1.549 39.810 38.487 -0.376 0.000 1.065 67 N HN 0.420 nan 8.380 nan 0.000 0.462 68 V N 3.348 123.093 119.914 -0.283 0.000 2.427 68 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 68 V C 1.982 178.021 176.094 -0.091 0.000 1.051 68 V CA 1.659 63.879 62.300 -0.134 0.000 1.048 68 V CB -0.874 30.880 31.823 -0.116 0.000 0.666 68 V HN 0.751 nan 8.190 nan 0.000 0.456 69 H N 1.021 119.966 119.070 -0.209 0.000 2.333 69 H HA -0.093 4.463 4.556 -0.000 0.000 0.302 69 H C 2.395 177.635 175.328 -0.148 0.000 1.075 69 H CA 2.061 58.016 56.048 -0.156 0.000 1.348 69 H CB -0.015 29.657 29.762 -0.151 0.000 1.393 69 H HN 0.512 nan 8.280 nan 0.000 0.509 70 S N -1.678 113.876 115.700 -0.243 0.000 2.492 70 S HA 0.196 4.666 4.470 -0.000 0.000 0.218 70 S C 1.905 176.204 174.600 -0.503 0.000 1.016 70 S CA 0.434 58.429 58.200 -0.342 0.000 0.916 70 S CB 0.109 63.267 63.200 -0.069 0.000 0.791 70 S HN 0.774 nan 8.310 nan 0.000 0.513 71 G N 0.265 108.877 108.800 -0.314 0.000 2.168 71 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.263 71 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.263 71 G C -0.131 174.593 174.900 -0.293 0.000 0.977 71 G CA 0.626 45.573 45.100 -0.255 0.000 0.659 71 G HN 0.554 nan 8.290 nan 0.000 0.533 72 Y N -0.399 119.873 120.300 -0.046 0.000 2.316 72 Y HA 0.663 5.213 4.550 0.000 0.000 0.324 72 Y C 0.718 176.716 175.900 0.163 0.000 1.267 72 Y CA -1.339 56.677 58.100 -0.139 0.000 1.311 72 Y CB 0.418 38.826 38.460 -0.088 0.000 1.267 72 Y HN 0.032 nan 8.280 nan 0.000 0.516 73 F N 1.873 122.046 119.950 0.372 0.000 2.408 73 F HA 0.285 4.812 4.527 -0.000 0.000 0.344 73 F C -0.084 175.929 175.800 0.355 0.000 1.112 73 F CA -1.778 56.423 58.000 0.335 0.000 1.096 73 F CB 0.384 39.549 39.000 0.275 0.000 1.129 73 F HN 0.189 nan 8.300 nan 0.000 0.486 74 L N 3.297 124.853 121.223 0.554 0.000 2.584 74 L HA 0.215 4.554 4.340 -0.000 0.000 0.272 74 L C 0.020 177.240 176.870 0.584 0.000 1.195 74 L CA 1.124 56.188 54.840 0.372 0.000 0.920 74 L CB -0.314 41.697 42.059 -0.080 0.000 1.173 74 L HN 0.687 nan 8.230 nan 0.000 0.489 75 T N 4.590 119.423 114.554 0.465 0.000 2.912 75 T HA 0.722 5.072 4.350 -0.000 0.000 0.299 75 T C -0.678 174.218 174.700 0.328 0.000 1.052 75 T CA -0.290 62.038 62.100 0.380 0.000 0.996 75 T CB 1.626 70.637 68.868 0.238 0.000 1.070 75 T HN 0.774 nan 8.240 nan 0.000 0.465 76 A N 1.642 124.578 122.820 0.194 0.000 2.274 76 A HA 0.590 4.910 4.320 -0.000 0.000 0.309 76 A C 1.257 178.869 177.584 0.047 0.000 1.226 76 A CA -0.351 51.760 52.037 0.124 0.000 0.853 76 A CB 0.223 19.224 19.000 0.002 0.000 1.146 76 A HN 0.958 nan 8.150 nan 0.000 0.518 77 T N -0.388 114.206 114.554 0.067 0.000 3.000 77 T HA 0.325 4.675 4.350 -0.000 0.000 0.248 77 T C 0.537 175.195 174.700 -0.070 0.000 1.034 77 T CA 0.432 62.531 62.100 -0.001 0.000 1.060 77 T CB -0.026 68.845 68.868 0.004 0.000 0.983 77 T HN 0.577 nan 8.240 nan 0.000 0.482 78 K N 0.848 121.212 120.400 -0.060 0.000 2.546 78 K HA 0.372 4.692 4.320 -0.000 0.000 0.264 78 K C -1.333 175.275 176.600 0.014 0.000 0.937 78 K CA -0.689 55.536 56.287 -0.103 0.000 0.833 78 K CB 2.634 34.921 32.500 -0.356 0.000 1.378 78 K HN 0.166 nan 8.250 nan 0.000 0.432 79 E N 2.137 122.341 120.200 0.006 0.000 2.452 79 E HA -0.042 4.308 4.350 -0.000 0.000 0.261 79 E C -0.435 176.211 176.600 0.077 0.000 0.987 79 E CA 0.242 56.663 56.400 0.035 0.000 0.926 79 E CB 0.102 29.810 29.700 0.014 0.000 0.934 79 E HN 0.431 nan 8.360 nan 0.000 0.452 80 N N 2.271 121.020 118.700 0.082 0.000 2.714 80 N HA -0.240 4.500 4.740 -0.000 0.000 0.253 80 N C -1.090 174.499 175.510 0.131 0.000 1.024 80 N CA 1.081 54.180 53.050 0.082 0.000 0.726 80 N CB -1.236 37.283 38.487 0.055 0.000 0.908 80 N HN 0.550 nan 8.380 nan 0.000 0.542 81 H N -0.778 118.304 119.070 0.020 0.000 2.961 81 H HA 0.539 5.094 4.556 -0.000 0.000 0.371 81 H C -0.284 175.060 175.328 0.027 0.000 1.190 81 H CA -0.688 55.370 56.048 0.018 0.000 1.138 81 H CB 1.327 31.099 29.762 0.017 0.000 1.816 81 H HN 0.180 nan 8.280 nan 0.000 0.551 82 I N 4.323 124.721 120.570 -0.288 0.000 2.815 82 I HA 0.059 4.229 4.170 -0.000 0.000 0.291 82 I C 0.126 176.285 176.117 0.070 0.000 1.209 82 I CA -0.050 61.177 61.300 -0.123 0.000 1.431 82 I CB 0.222 38.095 38.000 -0.211 0.000 1.351 82 I HN 0.471 nan 8.210 nan 0.000 0.585 83 V N 4.571 124.534 119.914 0.082 0.000 3.083 83 V HA 0.777 4.897 4.120 -0.000 0.000 0.306 83 V C 0.041 176.211 176.094 0.127 0.000 1.077 83 V CA 0.031 62.413 62.300 0.136 0.000 1.073 83 V CB 1.306 33.207 31.823 0.130 0.000 1.081 83 V HN 0.889 nan 8.190 nan 0.000 0.474 84 S N 0.487 116.286 115.700 0.165 0.000 2.656 84 S HA 0.677 5.147 4.470 -0.000 0.000 0.273 84 S C -0.291 174.436 174.600 0.210 0.000 1.168 84 S CA -0.073 58.227 58.200 0.167 0.000 0.817 84 S CB 1.526 64.806 63.200 0.134 0.000 1.146 84 S HN 1.772 nan 8.310 nan 0.000 0.475 85 T N -0.676 114.002 114.554 0.206 0.000 3.390 85 T HA 0.549 4.899 4.350 -0.000 0.000 0.351 85 T C -2.683 172.053 174.700 0.060 0.000 1.759 85 T CA -1.578 60.663 62.100 0.234 0.000 1.561 85 T CB 0.250 69.327 68.868 0.349 0.000 1.011 85 T HN 0.470 nan 8.240 nan 0.000 0.689 86 P HA 0.184 nan 4.420 nan 0.000 0.274 86 P C -0.369 176.742 177.300 -0.315 0.000 1.256 86 P CA -0.513 62.489 63.100 -0.163 0.000 0.795 86 P CB 0.838 32.504 31.700 -0.056 0.000 1.038 87 Q N 0.766 120.286 119.800 -0.466 0.000 2.297 87 Q HA 0.446 4.786 4.340 -0.000 0.000 0.267 87 Q C -0.846 175.080 176.000 -0.124 0.000 1.006 87 Q CA 0.060 55.665 55.803 -0.330 0.000 0.896 87 Q CB -0.047 28.524 28.738 -0.277 0.000 1.186 87 Q HN 0.434 nan 8.270 nan 0.000 0.392 88 I N 1.972 122.497 120.570 -0.075 0.000 2.908 88 I HA 0.209 4.379 4.170 -0.000 0.000 0.300 88 I C -1.000 175.209 176.117 0.153 0.000 1.385 88 I CA -0.569 60.760 61.300 0.047 0.000 1.004 88 I CB 2.403 40.468 38.000 0.108 0.000 1.309 88 I HN 0.669 nan 8.210 nan 0.000 0.449 89 S N 6.144 121.943 115.700 0.164 0.000 2.562 89 S HA 0.299 4.769 4.470 -0.000 0.000 0.281 89 S C -1.561 173.230 174.600 0.318 0.000 1.333 89 S CA -0.878 57.447 58.200 0.209 0.000 1.052 89 S CB 0.911 64.182 63.200 0.118 0.000 0.884 89 S HN 0.534 nan 8.310 nan 0.000 0.506 90 P HA -0.026 nan 4.420 nan 0.000 0.230 90 P C 0.988 178.321 177.300 0.054 0.000 1.158 90 P CA 0.947 64.139 63.100 0.153 0.000 0.769 90 P CB -0.441 31.301 31.700 0.071 0.000 0.807 91 T N -5.204 109.391 114.554 0.069 0.000 3.107 91 T HA 0.042 4.392 4.350 -0.000 0.000 0.249 91 T C 0.661 175.372 174.700 0.020 0.000 1.096 91 T CA -0.270 61.846 62.100 0.027 0.000 1.012 91 T CB -0.491 68.392 68.868 0.025 0.000 0.977 91 T HN -0.064 nan 8.240 nan 0.000 0.527 92 D N 3.261 123.688 120.400 0.045 0.000 2.343 92 D HA 0.121 4.761 4.640 -0.000 0.000 0.255 92 D C -1.268 175.020 176.300 -0.020 0.000 1.187 92 D CA -1.990 52.023 54.000 0.023 0.000 0.875 92 D CB 1.958 42.790 40.800 0.054 0.000 1.136 92 D HN 0.067 nan 8.370 nan 0.000 0.469 93 P HA -0.147 nan 4.420 nan 0.000 0.222 93 P C 1.216 178.407 177.300 -0.182 0.000 1.147 93 P CA 0.765 63.801 63.100 -0.105 0.000 0.790 93 P CB 0.074 31.718 31.700 -0.093 0.000 0.780 94 S N -0.348 115.263 115.700 -0.148 0.000 2.474 94 S HA 0.048 4.518 4.470 -0.000 0.000 0.235 94 S C 1.880 176.335 174.600 -0.243 0.000 0.997 94 S CA 0.794 58.869 58.200 -0.208 0.000 0.949 94 S CB -0.941 62.196 63.200 -0.104 0.000 0.766 94 S HN 0.149 nan 8.310 nan 0.000 0.517 95 A N 0.774 123.528 122.820 -0.110 0.000 2.348 95 A HA 0.419 4.738 4.320 -0.000 0.000 0.224 95 A C 0.801 178.359 177.584 -0.042 0.000 1.227 95 A CA -0.576 51.496 52.037 0.057 0.000 0.885 95 A CB 0.101 19.255 19.000 0.257 0.000 0.933 95 A HN 0.447 nan 8.150 nan 0.000 0.506 96 R N -1.215 119.101 120.500 -0.307 0.000 2.589 96 R HA 0.529 4.869 4.340 -0.000 0.000 0.293 96 R C -1.784 174.253 176.300 -0.438 0.000 0.963 96 R CA -0.332 55.649 56.100 -0.200 0.000 0.905 96 R CB 1.230 31.459 30.300 -0.118 0.000 1.144 96 R HN 0.439 nan 8.270 nan 0.000 0.459 97 W N 0.306 121.632 121.300 0.044 0.000 3.032 97 W HA 0.308 4.968 4.660 -0.000 0.000 0.335 97 W C -0.198 176.387 176.519 0.110 0.000 1.154 97 W CA -0.655 56.718 57.345 0.047 0.000 1.204 97 W CB 1.916 31.386 29.460 0.017 0.000 1.416 97 W HN 0.483 nan 8.180 nan 0.000 0.521 98 T N -0.264 114.470 114.554 0.301 0.000 2.902 98 T HA 0.812 5.162 4.350 -0.000 0.000 0.283 98 T C -0.788 174.042 174.700 0.217 0.000 1.009 98 T CA -0.620 61.635 62.100 0.258 0.000 1.051 98 T CB 1.217 70.175 68.868 0.150 0.000 0.999 98 T HN 0.346 nan 8.240 nan 0.000 0.474 99 I N 2.439 123.111 120.570 0.169 0.000 2.411 99 I HA 0.405 4.575 4.170 -0.000 0.000 0.284 99 I C -0.148 175.993 176.117 0.041 0.000 1.012 99 I CA -0.756 60.497 61.300 -0.078 0.000 1.119 99 I CB 1.405 39.033 38.000 -0.620 0.000 1.261 99 I HN 0.547 nan 8.210 nan 0.000 0.448 100 K N 6.709 127.205 120.400 0.159 0.000 2.371 100 K HA 0.534 4.853 4.320 -0.000 0.000 0.251 100 K C -2.737 173.973 176.600 0.183 0.000 0.934 100 K CA -2.002 54.405 56.287 0.201 0.000 0.798 100 K CB 2.050 34.620 32.500 0.116 0.000 1.204 100 K HN 0.101 nan 8.250 nan 0.000 0.427 101 P HA -0.091 nan 4.420 nan 0.000 0.262 101 P C -0.076 177.079 177.300 -0.243 0.000 1.182 101 P CA 0.344 63.222 63.100 -0.370 0.000 0.761 101 P CB 0.736 32.311 31.700 -0.209 0.000 0.795 102 A N 3.158 125.779 122.820 -0.332 0.000 1.968 102 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 102 A C 0.896 178.374 177.584 -0.177 0.000 1.169 102 A CA 1.646 53.551 52.037 -0.219 0.000 0.638 102 A CB -0.770 18.066 19.000 -0.273 0.000 0.812 102 A HN 0.594 nan 8.150 nan 0.000 0.446 103 T N -2.594 111.846 114.554 -0.190 0.000 2.906 103 T HA 0.527 4.877 4.350 -0.000 0.000 0.295 103 T C -0.120 174.515 174.700 -0.109 0.000 1.061 103 T CA -0.043 61.982 62.100 -0.124 0.000 1.000 103 T CB 1.274 70.079 68.868 -0.106 0.000 1.103 103 T HN 0.380 nan 8.240 nan 0.000 0.486 104 T N -0.236 114.257 114.554 -0.102 0.000 2.813 104 T HA 0.284 4.633 4.350 -0.000 0.000 0.297 104 T C 0.300 174.940 174.700 -0.100 0.000 1.036 104 T CA -0.249 61.742 62.100 -0.181 0.000 1.044 104 T CB -0.211 68.444 68.868 -0.356 0.000 0.993 104 T HN 0.962 nan 8.240 nan 0.000 0.535 105 H N -0.834 118.256 119.070 0.033 0.000 3.022 105 H HA -0.136 4.420 4.556 -0.000 0.000 0.258 105 H C 0.038 175.396 175.328 0.050 0.000 1.212 105 H CA 1.276 57.348 56.048 0.040 0.000 1.126 105 H CB -2.090 27.687 29.762 0.025 0.000 1.267 105 H HN 1.002 nan 8.280 nan 0.000 0.345 106 Q N -1.743 118.135 119.800 0.131 0.000 2.575 106 Q HA 0.565 4.905 4.340 -0.000 0.000 0.290 106 Q C -1.136 174.953 176.000 0.148 0.000 0.963 106 Q CA -1.040 54.835 55.803 0.120 0.000 0.783 106 Q CB 0.922 29.689 28.738 0.048 0.000 1.467 106 Q HN 0.128 nan 8.270 nan 0.000 0.402 107 Y N -0.340 119.973 120.300 0.020 0.000 2.734 107 Y HA 0.419 4.969 4.550 -0.000 0.000 0.251 107 Y C -0.415 175.622 175.900 0.230 0.000 1.049 107 Y CA -0.102 58.066 58.100 0.114 0.000 1.103 107 Y CB 0.985 39.587 38.460 0.235 0.000 1.201 107 Y HN 0.912 nan 8.280 nan 0.000 0.618 108 E N -1.122 119.049 120.200 -0.049 0.000 2.467 108 E HA 0.268 4.618 4.350 -0.000 0.000 0.213 108 E C -0.559 176.101 176.600 0.100 0.000 0.823 108 E CA 0.231 56.748 56.400 0.195 0.000 1.233 108 E CB 1.384 31.246 29.700 0.270 0.000 1.233 108 E HN -0.021 nan 8.360 nan 0.000 0.585 109 V N 1.874 121.569 119.914 -0.365 0.000 2.459 109 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 109 V C -0.959 174.684 176.094 -0.751 0.000 1.029 109 V CA -0.599 61.461 62.300 -0.400 0.000 0.874 109 V CB 0.926 32.516 31.823 -0.389 0.000 0.985 109 V HN 0.029 nan 8.190 nan 0.000 0.438 110 F N 1.290 121.170 119.950 -0.117 0.000 2.588 110 F HA 0.669 5.196 4.527 -0.000 0.000 0.314 110 F C 0.548 176.345 175.800 -0.006 0.000 1.069 110 F CA -0.710 57.239 58.000 -0.085 0.000 0.931 110 F CB 2.356 41.309 39.000 -0.079 0.000 1.260 110 F HN 0.525 nan 8.300 nan 0.000 0.465 111 T N -0.312 114.341 114.554 0.165 0.000 2.928 111 T HA 0.782 5.132 4.350 -0.000 0.000 0.284 111 T C -0.611 174.173 174.700 0.141 0.000 1.008 111 T CA -0.595 61.606 62.100 0.169 0.000 1.057 111 T CB 1.271 70.192 68.868 0.089 0.000 1.018 111 T HN 0.449 nan 8.240 nan 0.000 0.493 112 I N 2.852 123.480 120.570 0.096 0.000 2.420 112 I HA 0.329 4.499 4.170 -0.000 0.000 0.282 112 I C -0.377 175.862 176.117 0.204 0.000 1.019 112 I CA -0.823 60.473 61.300 -0.007 0.000 1.130 112 I CB 1.053 38.800 38.000 -0.422 0.000 1.262 112 I HN 0.631 nan 8.210 nan 0.000 0.454 113 N N 5.634 124.522 118.700 0.313 0.000 2.392 113 N HA 0.232 4.972 4.740 -0.000 0.000 0.283 113 N C -0.789 174.878 175.510 0.263 0.000 1.003 113 N CA -0.595 52.621 53.050 0.277 0.000 0.892 113 N CB 2.154 40.729 38.487 0.147 0.000 1.193 113 N HN 0.571 nan 8.380 nan 0.000 0.487 114 N N 1.589 120.319 118.700 0.050 0.000 2.492 114 N HA -0.050 4.690 4.740 -0.000 0.000 0.260 114 N C 1.007 176.356 175.510 -0.268 0.000 1.215 114 N CA 0.180 52.944 53.050 -0.477 0.000 0.923 114 N CB 1.306 39.429 38.487 -0.607 0.000 1.092 114 N HN 0.546 nan 8.380 nan 0.000 0.448 115 K N 2.013 122.213 120.400 -0.334 0.000 2.209 115 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 115 K C -0.001 176.509 176.600 -0.151 0.000 1.048 115 K CA 0.701 56.877 56.287 -0.185 0.000 0.940 115 K CB 0.167 32.563 32.500 -0.174 0.000 0.729 115 K HN 0.340 nan 8.250 nan 0.000 0.451 116 V N 2.545 122.345 119.914 -0.190 0.000 2.381 116 V HA -0.011 4.109 4.120 -0.000 0.000 0.257 116 V C 0.978 177.011 176.094 -0.102 0.000 1.057 116 V CA 0.040 62.261 62.300 -0.130 0.000 1.013 116 V CB 0.927 32.670 31.823 -0.133 0.000 1.069 116 V HN 0.318 nan 8.190 nan 0.000 0.484 117 S N 4.054 119.714 115.700 -0.067 0.000 2.380 117 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 117 S C 1.774 176.355 174.600 -0.032 0.000 1.043 117 S CA 1.983 60.159 58.200 -0.041 0.000 1.038 117 S CB -0.087 63.097 63.200 -0.026 0.000 0.872 117 S HN 0.928 nan 8.310 nan 0.000 0.456 118 E N 1.226 121.405 120.200 -0.034 0.000 2.338 118 E HA 0.046 4.396 4.350 -0.000 0.000 0.197 118 E C 1.654 178.243 176.600 -0.020 0.000 1.007 118 E CA 0.428 56.814 56.400 -0.023 0.000 0.849 118 E CB -0.295 29.391 29.700 -0.024 0.000 0.774 118 E HN 0.460 nan 8.360 nan 0.000 0.506 119 L N -0.558 120.642 121.223 -0.038 0.000 2.341 119 L HA 0.152 4.492 4.340 -0.000 0.000 0.214 119 L C 1.371 178.246 176.870 0.008 0.000 1.115 119 L CA 0.349 55.172 54.840 -0.028 0.000 0.820 119 L CB -0.666 41.346 42.059 -0.078 0.000 0.944 119 L HN 0.334 nan 8.230 nan 0.000 0.452 120 G N 0.052 108.856 108.800 0.007 0.000 2.498 120 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.245 120 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.245 120 G C -0.345 174.621 174.900 0.110 0.000 1.204 120 G CA -0.392 44.736 45.100 0.048 0.000 0.933 120 G HN 0.255 nan 8.290 nan 0.000 0.574 121 Q N -0.868 119.012 119.800 0.132 0.000 2.348 121 Q HA 0.657 4.997 4.340 -0.000 0.000 0.271 121 Q C -0.465 175.652 176.000 0.195 0.000 1.067 121 Q CA -1.053 54.858 55.803 0.179 0.000 0.839 121 Q CB 2.434 31.247 28.738 0.125 0.000 1.354 121 Q HN 0.641 nan 8.270 nan 0.000 0.447 122 L N 1.615 122.945 121.223 0.178 0.000 2.462 122 L HA 0.197 4.537 4.340 -0.000 0.000 0.272 122 L C -0.870 176.192 176.870 0.319 0.000 1.166 122 L CA 1.275 56.160 54.840 0.075 0.000 0.880 122 L CB 0.557 42.373 42.059 -0.404 0.000 1.142 122 L HN 0.552 nan 8.230 nan 0.000 0.473 123 T N 3.927 118.629 114.554 0.248 0.000 2.921 123 T HA 0.391 4.741 4.350 -0.000 0.000 0.297 123 T C -0.758 174.001 174.700 0.098 0.000 1.013 123 T CA -0.541 61.642 62.100 0.139 0.000 0.990 123 T CB 1.608 70.489 68.868 0.020 0.000 1.023 123 T HN 0.214 nan 8.240 nan 0.000 0.447 124 V N 3.801 123.699 119.914 -0.027 0.000 2.427 124 V HA 0.227 4.347 4.120 -0.000 0.000 0.268 124 V C 0.841 176.870 176.094 -0.107 0.000 1.046 124 V CA -0.571 61.696 62.300 -0.054 0.000 0.970 124 V CB 0.557 32.304 31.823 -0.128 0.000 1.001 124 V HN 0.758 nan 8.190 nan 0.000 0.476 125 K N 4.529 124.897 120.400 -0.055 0.000 2.511 125 K HA -0.052 4.268 4.320 -0.000 0.000 0.280 125 K C 0.378 176.953 176.600 -0.041 0.000 1.008 125 K CA 0.268 56.520 56.287 -0.057 0.000 1.050 125 K CB 0.014 32.489 32.500 -0.042 0.000 0.889 125 K HN 0.803 nan 8.250 nan 0.000 0.484 126 D N 3.409 123.795 120.400 -0.025 0.000 2.911 126 D HA -0.246 4.394 4.640 -0.000 0.000 0.227 126 D C -0.604 175.832 176.300 0.228 0.000 1.164 126 D CA 1.462 55.525 54.000 0.105 0.000 0.782 126 D CB -1.568 39.274 40.800 0.071 0.000 1.094 126 D HN 0.813 nan 8.370 nan 0.000 0.425 127 Y N -2.193 118.093 120.300 -0.022 0.000 4.079 127 Y HA -0.319 4.231 4.550 -0.000 0.000 0.223 127 Y C 1.156 177.040 175.900 -0.026 0.000 1.155 127 Y CA 0.842 58.923 58.100 -0.032 0.000 1.805 127 Y CB -2.045 36.399 38.460 -0.027 0.000 1.571 127 Y HN 0.177 nan 8.280 nan 0.000 0.654 128 S N 0.654 116.402 115.700 0.080 0.000 2.549 128 S HA 0.227 4.696 4.470 -0.000 0.000 0.286 128 S C 1.262 175.896 174.600 0.056 0.000 1.314 128 S CA 0.399 58.642 58.200 0.071 0.000 1.062 128 S CB 0.649 63.884 63.200 0.058 0.000 0.865 128 S HN 0.467 nan 8.310 nan 0.000 0.498 129 T N 1.630 116.224 114.554 0.067 0.000 3.134 129 T HA 0.214 4.564 4.350 -0.000 0.000 0.260 129 T C 0.342 175.073 174.700 0.051 0.000 1.027 129 T CA -0.282 61.839 62.100 0.036 0.000 0.913 129 T CB -0.230 68.647 68.868 0.014 0.000 1.046 129 T HN 0.703 nan 8.240 nan 0.000 0.553 130 H N 1.445 120.519 119.070 0.007 0.000 2.467 130 H HA 0.524 5.080 4.556 -0.000 0.000 0.331 130 H C -0.163 175.184 175.328 0.032 0.000 1.120 130 H CA -0.398 55.658 56.048 0.014 0.000 1.270 130 H CB 1.844 31.617 29.762 0.019 0.000 1.466 130 H HN 0.216 nan 8.280 nan 0.000 0.504 131 S N 1.505 117.182 115.700 -0.037 0.000 2.558 131 S HA 0.191 4.661 4.470 -0.000 0.000 0.287 131 S C 1.135 175.993 174.600 0.431 0.000 1.321 131 S CA 1.168 59.462 58.200 0.155 0.000 1.048 131 S CB -0.240 62.931 63.200 -0.047 0.000 0.844 131 S HN 1.014 nan 8.310 nan 0.000 0.512 132 G N 1.936 110.968 108.800 0.386 0.000 2.141 132 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.242 132 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.242 132 G C 0.139 175.027 174.900 -0.020 0.000 0.982 132 G CA 0.087 45.314 45.100 0.211 0.000 0.662 132 G HN 1.334 nan 8.290 nan 0.000 0.527 133 A N 0.170 123.022 122.820 0.053 0.000 2.388 133 A HA 0.565 4.885 4.320 -0.000 0.000 0.257 133 A C 0.305 177.858 177.584 -0.051 0.000 1.095 133 A CA -0.044 51.989 52.037 -0.005 0.000 0.791 133 A CB 0.392 19.415 19.000 0.037 0.000 1.029 133 A HN 0.250 nan 8.150 nan 0.000 0.489 134 D N 0.841 121.187 120.400 -0.090 0.000 2.414 134 D HA 0.332 4.971 4.640 -0.000 0.000 0.242 134 D C -0.241 176.043 176.300 -0.027 0.000 1.129 134 D CA 0.426 54.368 54.000 -0.096 0.000 0.885 134 D CB 1.000 41.729 40.800 -0.117 0.000 1.198 134 D HN 0.135 nan 8.370 nan 0.000 0.437 135 V N 3.612 123.524 119.914 -0.004 0.000 2.370 135 V HA 0.330 4.450 4.120 -0.000 0.000 0.283 135 V C 0.357 176.462 176.094 0.018 0.000 1.023 135 V CA -0.676 61.650 62.300 0.042 0.000 0.857 135 V CB 0.957 32.819 31.823 0.064 0.000 0.985 135 V HN 0.291 nan 8.190 nan 0.000 0.443 136 L N 3.553 124.797 121.223 0.036 0.000 2.332 136 L HA 0.658 4.997 4.340 -0.000 0.000 0.269 136 L C 0.381 177.307 176.870 0.093 0.000 1.016 136 L CA -0.611 54.257 54.840 0.046 0.000 0.809 136 L CB 2.117 44.191 42.059 0.025 0.000 1.280 136 L HN 0.681 nan 8.230 nan 0.000 0.447 137 S N 0.445 116.223 115.700 0.130 0.000 2.410 137 S HA 0.787 5.257 4.470 -0.000 0.000 0.304 137 S C -0.378 174.284 174.600 0.104 0.000 1.095 137 S CA -0.645 57.649 58.200 0.158 0.000 1.089 137 S CB 1.282 64.594 63.200 0.186 0.000 0.968 137 S HN 0.731 nan 8.310 nan 0.000 0.480 138 A N 2.409 125.280 122.820 0.085 0.000 2.479 138 A HA 0.829 5.149 4.320 -0.000 0.000 0.296 138 A C 0.149 177.759 177.584 0.043 0.000 1.121 138 A CA -0.896 51.172 52.037 0.052 0.000 0.743 138 A CB 1.177 20.191 19.000 0.025 0.000 1.323 138 A HN 0.866 nan 8.150 nan 0.000 0.415 139 S N 0.220 115.938 115.700 0.030 0.000 2.626 139 S HA 0.314 4.784 4.470 -0.000 0.000 0.303 139 S C 0.591 175.205 174.600 0.023 0.000 1.256 139 S CA 0.246 58.460 58.200 0.024 0.000 1.069 139 S CB -0.357 62.855 63.200 0.019 0.000 0.807 139 S HN 1.773 nan 8.310 nan 0.000 0.500 140 A N 5.129 127.965 122.820 0.026 0.000 2.396 140 A HA 0.382 4.702 4.320 -0.000 0.000 0.279 140 A C 0.805 178.399 177.584 0.015 0.000 1.165 140 A CA -0.279 51.774 52.037 0.027 0.000 0.824 140 A CB 0.184 19.204 19.000 0.033 0.000 1.100 140 A HN 0.977 nan 8.150 nan 0.000 0.516 141 K N 0.775 121.180 120.400 0.008 0.000 2.481 141 K HA 0.124 4.444 4.320 -0.000 0.000 0.210 141 K C -0.168 176.426 176.600 -0.010 0.000 1.161 141 K CA 0.404 56.693 56.287 0.003 0.000 1.023 141 K CB 0.723 33.230 32.500 0.012 0.000 0.971 141 K HN 0.714 nan 8.250 nan 0.000 0.577 142 T N 1.500 116.043 114.554 -0.019 0.000 3.946 142 T HA -0.223 4.127 4.350 -0.000 0.000 0.356 142 T C 0.100 174.759 174.700 -0.068 0.000 0.758 142 T CA 0.652 62.723 62.100 -0.048 0.000 1.911 142 T CB -1.554 67.283 68.868 -0.052 0.000 1.835 142 T HN 0.468 nan 8.240 nan 0.000 0.807 143 A N 0.281 123.070 122.820 -0.052 0.000 2.296 143 A HA 0.507 4.827 4.320 -0.000 0.000 0.264 143 A C 1.375 178.903 177.584 -0.093 0.000 1.097 143 A CA -0.222 51.801 52.037 -0.024 0.000 0.811 143 A CB 0.360 19.386 19.000 0.043 0.000 1.072 143 A HN 0.291 nan 8.150 nan 0.000 0.495 144 D N 0.220 120.607 120.400 -0.022 0.000 2.264 144 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 144 D C 1.292 177.516 176.300 -0.126 0.000 0.966 144 D CA 1.534 55.482 54.000 -0.086 0.000 0.864 144 D CB -0.053 40.806 40.800 0.097 0.000 0.933 144 D HN 0.674 nan 8.370 nan 0.000 0.499 145 N N 0.298 118.891 118.700 -0.179 0.000 2.449 145 N HA -0.101 4.639 4.740 -0.000 0.000 0.191 145 N C 0.518 175.797 175.510 -0.386 0.000 1.161 145 N CA 0.275 53.112 53.050 -0.356 0.000 0.863 145 N CB -0.069 38.078 38.487 -0.566 0.000 0.980 145 N HN 0.238 nan 8.380 nan 0.000 0.458 146 Q N -0.408 119.209 119.800 -0.305 0.000 2.155 146 Q HA 0.265 4.605 4.340 -0.000 0.000 0.220 146 Q C -0.584 175.298 176.000 -0.197 0.000 0.819 146 Q CA -0.121 55.597 55.803 -0.141 0.000 1.032 146 Q CB 0.879 29.593 28.738 -0.040 0.000 1.151 146 Q HN 0.243 nan 8.270 nan 0.000 0.487 147 K N 0.337 120.421 120.400 -0.528 0.000 2.207 147 K HA 0.519 4.839 4.320 -0.000 0.000 0.255 147 K C -1.423 174.722 176.600 -0.759 0.000 0.941 147 K CA -0.368 55.625 56.287 -0.489 0.000 0.825 147 K CB 1.362 33.504 32.500 -0.596 0.000 1.119 147 K HN -0.076 nan 8.250 nan 0.000 0.430 148 W N 1.173 122.312 121.300 -0.268 0.000 3.127 148 W HA 0.356 5.016 4.660 -0.000 0.000 0.330 148 W C -1.018 175.341 176.519 -0.266 0.000 1.187 148 W CA -0.588 56.579 57.345 -0.296 0.000 1.198 148 W CB 0.813 30.048 29.460 -0.376 0.000 1.408 148 W HN 0.388 nan 8.180 nan 0.000 0.529 149 Y N 0.800 121.174 120.300 0.124 0.000 2.457 149 Y HA 0.606 5.156 4.550 -0.000 0.000 0.333 149 Y C -0.396 175.412 175.900 -0.154 0.000 1.119 149 Y CA -1.316 56.861 58.100 0.129 0.000 1.143 149 Y CB 0.987 39.526 38.460 0.132 0.000 1.230 149 Y HN 0.131 nan 8.280 nan 0.000 0.469 150 F N 1.971 122.047 119.950 0.209 0.000 2.325 150 F HA 0.319 4.846 4.527 -0.000 0.000 0.369 150 F C -0.528 175.395 175.800 0.205 0.000 1.095 150 F CA -0.916 57.086 58.000 0.003 0.000 1.082 150 F CB 0.700 39.408 39.000 -0.486 0.000 1.289 150 F HN 0.382 nan 8.300 nan 0.000 0.462 151 D N 2.306 122.923 120.400 0.362 0.000 2.177 151 D HA 0.504 5.144 4.640 -0.000 0.000 0.247 151 D C 0.072 176.597 176.300 0.375 0.000 1.063 151 D CA -0.186 54.000 54.000 0.310 0.000 0.867 151 D CB 1.876 42.786 40.800 0.183 0.000 1.168 151 D HN 0.512 nan 8.370 nan 0.000 0.445 152 A N 2.547 125.539 122.820 0.286 0.000 2.386 152 A HA 0.131 4.450 4.320 -0.000 0.000 0.246 152 A C 0.773 178.428 177.584 0.119 0.000 1.089 152 A CA -0.233 51.909 52.037 0.175 0.000 0.790 152 A CB 0.150 19.211 19.000 0.102 0.000 1.042 152 A HN 0.552 nan 8.150 nan 0.000 0.497 153 K N 0.000 120.437 120.400 0.062 0.000 2.780 153 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 153 K CA 0.000 56.316 56.287 0.048 0.000 0.838 153 K CB 0.000 32.508 32.500 0.014 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543