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 3mg5_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTLTKVKP 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.989 3.960 0.048 0.000 0.244 16 G C 0.000 174.834 174.900 -0.109 0.000 0.946 16 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 17 I N 1.194 121.530 120.570 -0.391 0.000 2.315 17 I HA 0.005 4.204 4.170 0.048 0.000 0.248 17 I C 1.412 177.555 176.117 0.043 0.000 1.117 17 I CA 1.038 62.225 61.300 -0.190 0.000 1.404 17 I CB -0.313 37.372 38.000 -0.525 0.000 1.071 17 I HN 0.247 nan 8.210 nan 0.000 0.419 18 T N 1.696 116.181 114.554 -0.115 0.000 2.902 18 T HA 0.409 4.788 4.350 0.048 0.000 0.301 18 T C 0.288 174.940 174.700 -0.080 0.000 1.012 18 T CA 0.773 62.802 62.100 -0.118 0.000 1.151 18 T CB 0.615 69.401 68.868 -0.136 0.000 0.946 18 T HN 0.668 nan 8.240 nan 0.000 0.542 19 G N 2.305 111.025 108.800 -0.133 0.000 2.350 19 G HA2 0.283 4.272 3.960 0.048 0.000 0.282 19 G HA3 0.283 4.272 3.960 0.048 0.000 0.282 19 G C -1.026 173.700 174.900 -0.290 0.000 1.314 19 G CA -0.946 44.011 45.100 -0.237 0.000 0.915 19 G HN 0.653 nan 8.290 nan 0.000 0.499 20 T N 0.869 115.183 114.554 -0.400 0.000 2.770 20 T HA 0.608 4.986 4.350 0.048 0.000 0.283 20 T C -1.113 173.252 174.700 -0.558 0.000 0.988 20 T CA 0.124 61.978 62.100 -0.410 0.000 0.957 20 T CB 0.719 69.381 68.868 -0.343 0.000 0.930 20 T HN 0.453 nan 8.240 nan 0.000 0.443 21 W N 2.107 123.120 121.300 -0.479 0.000 2.706 21 W HA 0.659 5.354 4.660 0.058 0.000 0.346 21 W C -1.051 175.147 176.519 -0.535 0.000 1.071 21 W CA -0.948 56.219 57.345 -0.296 0.000 1.206 21 W CB 1.084 30.563 29.460 0.031 0.000 1.413 21 W HN 0.545 nan 8.180 nan 0.000 0.542 22 Y N 2.263 122.729 120.300 0.277 0.000 2.425 22 Y HA 0.292 4.873 4.550 0.051 0.000 0.344 22 Y C 0.509 176.530 175.900 0.201 0.000 0.969 22 Y CA -1.281 56.919 58.100 0.166 0.000 1.052 22 Y CB 1.212 39.728 38.460 0.093 0.000 1.215 22 Y HN 0.420 nan 8.280 nan 0.000 0.451 23 N N 1.048 119.929 118.700 0.301 0.000 2.538 23 N HA 0.053 4.822 4.740 0.048 0.000 0.292 23 N C 0.847 176.496 175.510 0.232 0.000 1.262 23 N CA -0.625 52.587 53.050 0.270 0.000 0.976 23 N CB 0.443 39.096 38.487 0.275 0.000 1.161 23 N HN 0.652 nan 8.380 nan 0.000 0.598 24 Q N -0.314 119.611 119.800 0.209 0.000 2.437 24 Q HA -0.017 4.352 4.340 0.048 0.000 0.210 24 Q C 1.056 177.138 176.000 0.138 0.000 0.972 24 Q CA 1.287 57.188 55.803 0.163 0.000 0.903 24 Q CB -0.576 28.255 28.738 0.155 0.000 0.967 24 Q HN 0.750 nan 8.270 nan 0.000 0.486 25 L N -0.524 120.791 121.223 0.154 0.000 2.529 25 L HA 0.287 4.656 4.340 0.048 0.000 0.223 25 L C 1.251 178.191 176.870 0.116 0.000 1.113 25 L CA 0.436 55.351 54.840 0.125 0.000 0.861 25 L CB -0.048 42.090 42.059 0.133 0.000 1.012 25 L HN 0.422 nan 8.230 nan 0.000 0.461 26 G N -0.394 108.490 108.800 0.141 0.000 2.157 26 G HA2 -0.252 3.736 3.960 0.048 0.000 0.239 26 G HA3 -0.252 3.736 3.960 0.048 0.000 0.239 26 G C 0.293 175.295 174.900 0.170 0.000 0.982 26 G CA 0.188 45.372 45.100 0.140 0.000 0.650 26 G HN 0.286 nan 8.290 nan 0.000 0.527 27 S N 0.422 116.217 115.700 0.158 0.000 2.579 27 S HA 0.558 5.056 4.470 0.048 0.000 0.275 27 S C 0.447 175.043 174.600 -0.006 0.000 1.345 27 S CA 0.624 58.871 58.200 0.078 0.000 1.031 27 S CB 1.296 64.567 63.200 0.118 0.000 0.892 27 S HN 0.461 nan 8.310 nan 0.000 0.529 28 T N 2.931 117.372 114.554 -0.189 0.000 2.792 28 T HA 0.447 4.826 4.350 0.048 0.000 0.280 28 T C -1.084 173.354 174.700 -0.436 0.000 0.990 28 T CA -0.308 61.630 62.100 -0.270 0.000 0.960 28 T CB 0.356 69.145 68.868 -0.132 0.000 0.939 28 T HN 0.438 nan 8.240 nan 0.000 0.439 29 F N 5.077 124.708 119.950 -0.531 0.000 2.382 29 F HA 0.614 5.163 4.527 0.037 0.000 0.361 29 F C -1.150 174.476 175.800 -0.290 0.000 1.109 29 F CA -1.776 55.947 58.000 -0.462 0.000 1.031 29 F CB 0.290 39.042 39.000 -0.414 0.000 1.234 29 F HN 0.443 nan 8.300 nan 0.000 0.445 30 I N 7.485 127.788 120.570 -0.445 0.000 2.330 30 I HA 0.465 4.664 4.170 0.048 0.000 0.289 30 I C -0.859 174.910 176.117 -0.581 0.000 1.001 30 I CA -0.928 60.109 61.300 -0.437 0.000 1.193 30 I CB 1.453 39.299 38.000 -0.255 0.000 1.345 30 I HN 0.384 nan 8.210 nan 0.000 0.461 31 V N 5.395 124.915 119.914 -0.655 0.000 2.925 31 V HA 0.572 4.721 4.120 0.048 0.000 0.311 31 V C -0.533 175.339 176.094 -0.370 0.000 1.104 31 V CA -0.043 61.865 62.300 -0.653 0.000 0.954 31 V CB 2.787 33.909 31.823 -1.168 0.000 1.022 31 V HN 0.732 nan 8.190 nan 0.000 0.427 32 T N 5.233 119.624 114.554 -0.272 0.000 2.812 32 T HA 0.702 5.081 4.350 0.048 0.000 0.282 32 T C -0.327 174.273 174.700 -0.168 0.000 0.990 32 T CA 0.025 62.014 62.100 -0.186 0.000 0.960 32 T CB 1.382 70.175 68.868 -0.125 0.000 0.948 32 T HN 1.081 nan 8.240 nan 0.000 0.438 33 A N 2.888 125.591 122.820 -0.195 0.000 2.252 33 A HA 0.733 5.082 4.320 0.048 0.000 0.309 33 A C 0.763 178.344 177.584 -0.005 0.000 1.285 33 A CA -0.598 51.311 52.037 -0.213 0.000 0.900 33 A CB 0.161 18.795 19.000 -0.610 0.000 1.157 33 A HN 0.921 nan 8.150 nan 0.000 0.536 34 G N 0.430 109.317 108.800 0.144 0.000 2.476 34 G HA2 0.485 4.473 3.960 0.048 0.000 0.286 34 G HA3 0.485 4.473 3.960 0.048 0.000 0.286 34 G C 1.016 176.026 174.900 0.183 0.000 1.177 34 G CA 0.074 45.248 45.100 0.123 0.000 0.870 34 G HN 1.250 nan 8.290 nan 0.000 0.528 35 A N 0.503 123.380 122.820 0.095 0.000 2.070 35 A HA -0.050 4.299 4.320 0.048 0.000 0.220 35 A C 1.802 179.394 177.584 0.013 0.000 1.159 35 A CA 1.937 54.013 52.037 0.065 0.000 0.656 35 A CB -0.222 18.798 19.000 0.034 0.000 0.800 35 A HN 0.646 nan 8.150 nan 0.000 0.453 36 D N -1.905 118.501 120.400 0.010 0.000 2.336 36 D HA 0.245 4.914 4.640 0.048 0.000 0.229 36 D C 1.137 177.388 176.300 -0.082 0.000 1.061 36 D CA 0.823 54.806 54.000 -0.027 0.000 0.875 36 D CB -0.685 40.111 40.800 -0.006 0.000 0.904 36 D HN 0.740 nan 8.370 nan 0.000 0.525 37 G N -0.523 108.183 108.800 -0.157 0.000 2.176 37 G HA2 -0.161 3.828 3.960 0.048 0.000 0.253 37 G HA3 -0.161 3.828 3.960 0.048 0.000 0.253 37 G C 0.458 175.329 174.900 -0.047 0.000 0.979 37 G CA 0.106 44.962 45.100 -0.407 0.000 0.641 37 G HN 0.825 nan 8.290 nan 0.000 0.530 38 A N 0.035 122.926 122.820 0.120 0.000 2.388 38 A HA 0.762 5.111 4.320 0.048 0.000 0.257 38 A C 0.300 178.024 177.584 0.234 0.000 1.095 38 A CA 0.016 52.146 52.037 0.155 0.000 0.791 38 A CB 0.493 19.545 19.000 0.087 0.000 1.029 38 A HN 0.857 nan 8.150 nan 0.000 0.489 39 L N 2.070 123.398 121.223 0.175 0.000 2.341 39 L HA 0.663 5.032 4.340 0.048 0.000 0.278 39 L C 0.187 177.076 176.870 0.032 0.000 1.005 39 L CA -0.441 54.445 54.840 0.077 0.000 0.818 39 L CB 2.226 44.342 42.059 0.096 0.000 1.259 39 L HN 0.904 nan 8.230 nan 0.000 0.418 40 T N -0.676 113.852 114.554 -0.043 0.000 2.916 40 T HA 0.924 5.302 4.350 0.048 0.000 0.305 40 T C -0.244 174.386 174.700 -0.115 0.000 1.119 40 T CA -0.226 61.847 62.100 -0.044 0.000 1.008 40 T CB 2.537 71.390 68.868 -0.025 0.000 1.129 40 T HN 0.950 nan 8.240 nan 0.000 0.480 41 G N 1.067 109.813 108.800 -0.091 0.000 2.404 41 G HA2 0.553 4.542 3.960 0.048 0.000 0.253 41 G HA3 0.553 4.542 3.960 0.048 0.000 0.253 41 G C -0.797 174.068 174.900 -0.058 0.000 1.253 41 G CA -0.027 44.995 45.100 -0.129 0.000 0.917 41 G HN 1.680 nan 8.290 nan 0.000 0.480 42 T N -2.674 111.842 114.554 -0.063 0.000 2.903 42 T HA 0.713 5.092 4.350 0.048 0.000 0.299 42 T C -1.612 173.152 174.700 0.106 0.000 1.093 42 T CA -0.616 61.506 62.100 0.037 0.000 1.002 42 T CB 2.517 71.394 68.868 0.015 0.000 1.127 42 T HN 1.143 nan 8.240 nan 0.000 0.488 43 Y N 0.233 120.589 120.300 0.093 0.000 2.425 43 Y HA 0.621 5.200 4.550 0.049 0.000 0.344 43 Y C -0.526 175.541 175.900 0.278 0.000 0.969 43 Y CA -0.720 57.473 58.100 0.156 0.000 1.052 43 Y CB 2.051 40.583 38.460 0.121 0.000 1.215 43 Y HN 0.967 nan 8.280 nan 0.000 0.451 44 E N 3.649 123.914 120.200 0.108 0.000 2.244 44 E HA 0.320 4.699 4.350 0.048 0.000 0.260 44 E C -1.556 175.191 176.600 0.245 0.000 0.884 44 E CA -0.516 56.054 56.400 0.282 0.000 0.777 44 E CB 1.425 31.208 29.700 0.138 0.000 1.197 44 E HN 0.528 nan 8.360 nan 0.000 0.416 45 S N 2.848 118.830 115.700 0.470 0.000 2.513 45 S HA 0.413 4.912 4.470 0.048 0.000 0.276 45 S C 0.885 175.591 174.600 0.177 0.000 1.254 45 S CA 0.199 58.614 58.200 0.359 0.000 1.053 45 S CB 1.246 64.597 63.200 0.251 0.000 0.958 45 S HN 0.645 nan 8.310 nan 0.000 0.491 46 A N 4.134 127.035 122.820 0.136 0.000 2.168 46 A HA 0.312 4.661 4.320 0.048 0.000 0.215 46 A C 0.827 178.438 177.584 0.044 0.000 1.152 46 A CA 1.020 53.109 52.037 0.086 0.000 0.716 46 A CB -0.539 18.514 19.000 0.087 0.000 0.794 46 A HN 1.264 nan 8.150 nan 0.000 0.465 47 V N -6.153 113.768 119.914 0.012 0.000 3.160 47 V HA 0.886 5.035 4.120 0.048 0.000 0.310 47 V C 0.296 176.308 176.094 -0.137 0.000 1.181 47 V CA -0.390 61.883 62.300 -0.044 0.000 1.047 47 V CB 0.824 32.624 31.823 -0.038 0.000 1.068 47 V HN 1.913 nan 8.190 nan 0.000 0.441 48 G N 1.663 110.374 108.800 -0.149 0.000 2.660 48 G HA2 -0.188 3.801 3.960 0.048 0.000 0.215 48 G HA3 -0.188 3.801 3.960 0.048 0.000 0.215 48 G C -0.357 174.416 174.900 -0.211 0.000 1.345 48 G CA 0.212 45.172 45.100 -0.233 0.000 0.877 48 G HN 1.751 nan 8.290 nan 0.000 0.549 49 N N 1.447 119.983 118.700 -0.273 0.000 3.124 49 N HA 0.594 5.362 4.740 0.048 0.000 0.284 49 N C 0.059 175.472 175.510 -0.163 0.000 1.209 49 N CA 0.976 53.918 53.050 -0.179 0.000 1.149 49 N CB -0.441 37.948 38.487 -0.164 0.000 1.434 49 N HN 1.490 nan 8.380 nan 0.000 0.529 50 A N 1.779 124.562 122.820 -0.062 0.000 2.547 50 A HA 0.631 4.980 4.320 0.048 0.000 0.297 50 A C -1.233 176.494 177.584 0.238 0.000 1.056 50 A CA -0.839 51.268 52.037 0.117 0.000 0.688 50 A CB 1.185 20.131 19.000 -0.090 0.000 1.282 50 A HN 0.518 nan 8.150 nan 0.000 0.400 51 E N 1.257 121.706 120.200 0.414 0.000 2.343 51 E HA 0.677 5.056 4.350 0.048 0.000 0.278 51 E C -0.137 176.576 176.600 0.189 0.000 0.910 51 E CA -0.116 56.419 56.400 0.224 0.000 0.757 51 E CB 1.643 31.397 29.700 0.090 0.000 1.218 51 E HN 1.809 nan 8.360 nan 0.000 0.435 52 S N 0.899 116.657 115.700 0.097 0.000 3.569 52 S HA -0.210 4.289 4.470 0.048 0.000 0.635 52 S C -0.474 174.178 174.600 0.086 0.000 2.396 52 S CA 0.630 58.843 58.200 0.021 0.000 2.612 52 S CB -0.316 62.818 63.200 -0.109 0.000 0.331 52 S HN 0.721 nan 8.310 nan 0.000 1.764 53 R N 0.040 120.540 120.500 -0.001 0.000 2.457 53 R HA 0.600 4.968 4.340 0.048 0.000 0.284 53 R C -1.070 175.128 176.300 -0.170 0.000 1.024 53 R CA -0.204 55.924 56.100 0.046 0.000 1.025 53 R CB 0.647 30.971 30.300 0.041 0.000 1.063 53 R HN 0.493 nan 8.270 nan 0.000 0.493 54 Y N -0.134 120.253 120.300 0.144 0.000 2.485 54 Y HA 0.265 4.842 4.550 0.046 0.000 0.345 54 Y C 0.141 176.057 175.900 0.026 0.000 0.998 54 Y CA -1.142 56.998 58.100 0.067 0.000 1.059 54 Y CB 1.652 40.093 38.460 -0.032 0.000 1.234 54 Y HN 0.186 nan 8.280 nan 0.000 0.461 55 V N 4.600 124.589 119.914 0.125 0.000 2.655 55 V HA 0.115 4.263 4.120 0.048 0.000 0.300 55 V C -0.148 175.991 176.094 0.076 0.000 1.044 55 V CA -0.035 62.309 62.300 0.073 0.000 1.095 55 V CB 0.234 32.081 31.823 0.041 0.000 0.952 55 V HN 0.567 nan 8.190 nan 0.000 0.485 56 L N 3.060 124.332 121.223 0.082 0.000 2.354 56 L HA 1.019 5.387 4.340 0.048 0.000 0.264 56 L C -0.460 176.473 176.870 0.105 0.000 1.008 56 L CA -0.215 54.700 54.840 0.124 0.000 0.819 56 L CB 2.354 44.530 42.059 0.194 0.000 1.339 56 L HN 0.540 nan 8.230 nan 0.000 0.420 57 T N 0.188 114.835 114.554 0.154 0.000 2.916 57 T HA 0.906 5.285 4.350 0.048 0.000 0.305 57 T C -0.530 174.301 174.700 0.218 0.000 1.119 57 T CA 0.153 62.336 62.100 0.138 0.000 1.008 57 T CB 1.494 70.417 68.868 0.092 0.000 1.129 57 T HN 1.362 nan 8.240 nan 0.000 0.480 58 G N 2.494 111.419 108.800 0.209 0.000 2.561 58 G HA2 0.697 4.686 3.960 0.048 0.000 0.310 58 G HA3 0.697 4.686 3.960 0.048 0.000 0.310 58 G C -1.982 173.046 174.900 0.214 0.000 1.292 58 G CA -0.758 44.497 45.100 0.258 0.000 0.811 58 G HN 0.715 nan 8.290 nan 0.000 0.482 59 R N -1.127 119.514 120.500 0.236 0.000 2.808 59 R HA 0.615 4.984 4.340 0.048 0.000 0.272 59 R C -1.593 174.882 176.300 0.292 0.000 0.995 59 R CA -0.704 55.518 56.100 0.203 0.000 0.917 59 R CB 1.643 32.005 30.300 0.103 0.000 1.217 59 R HN 0.907 nan 8.270 nan 0.000 0.471 60 Y N -2.365 117.977 120.300 0.069 0.000 2.597 60 Y HA 0.410 4.986 4.550 0.045 0.000 0.340 60 Y C -0.749 175.177 175.900 0.044 0.000 1.097 60 Y CA -1.382 56.757 58.100 0.065 0.000 1.037 60 Y CB 1.299 39.788 38.460 0.049 0.000 1.305 60 Y HN 0.403 nan 8.280 nan 0.000 0.463 61 D N 1.658 122.061 120.400 0.004 0.000 2.342 61 D HA 0.087 4.755 4.640 0.048 0.000 0.260 61 D C 0.749 176.949 176.300 -0.167 0.000 1.278 61 D CA 0.586 54.535 54.000 -0.085 0.000 0.910 61 D CB 0.970 41.797 40.800 0.046 0.000 1.079 61 D HN 0.679 nan 8.370 nan 0.000 0.496 62 S N 2.305 117.772 115.700 -0.388 0.000 2.603 62 S HA 0.206 4.705 4.470 0.048 0.000 0.220 62 S C 0.832 175.409 174.600 -0.038 0.000 0.967 62 S CA -0.116 57.925 58.200 -0.265 0.000 0.920 62 S CB 0.348 63.337 63.200 -0.353 0.000 0.773 62 S HN 0.457 nan 8.310 nan 0.000 0.529 63 A N 2.593 125.399 122.820 -0.023 0.000 3.317 63 A HA 0.585 4.934 4.320 0.048 0.000 0.307 63 A C -2.599 175.005 177.584 0.033 0.000 1.003 63 A CA -1.311 50.734 52.037 0.013 0.000 0.882 63 A CB 0.376 19.374 19.000 -0.004 0.000 1.136 63 A HN 0.344 nan 8.150 nan 0.000 0.488 64 P HA 0.401 nan 4.420 nan 0.000 0.273 64 P C 0.413 177.751 177.300 0.063 0.000 1.250 64 P CA -0.034 63.112 63.100 0.078 0.000 0.793 64 P CB 0.759 32.531 31.700 0.120 0.000 1.011 65 A N 0.925 123.781 122.820 0.061 0.000 2.466 65 A HA 0.280 4.629 4.320 0.048 0.000 0.238 65 A C 1.217 178.835 177.584 0.056 0.000 1.074 65 A CA 0.507 52.574 52.037 0.050 0.000 0.774 65 A CB -0.632 18.395 19.000 0.045 0.000 1.015 65 A HN 0.654 nan 8.150 nan 0.000 0.498 66 T N -1.949 112.633 114.554 0.046 0.000 3.134 66 T HA 0.141 4.520 4.350 0.048 0.000 0.260 66 T C 0.197 174.922 174.700 0.040 0.000 1.027 66 T CA 0.518 62.645 62.100 0.046 0.000 0.913 66 T CB -0.174 68.717 68.868 0.039 0.000 1.046 66 T HN 0.694 nan 8.240 nan 0.000 0.553 67 D N 0.787 121.210 120.400 0.038 0.000 2.336 67 D HA 0.293 4.962 4.640 0.048 0.000 0.228 67 D C 1.587 177.907 176.300 0.033 0.000 1.120 67 D CA 0.197 54.216 54.000 0.032 0.000 0.839 67 D CB -0.502 40.315 40.800 0.028 0.000 0.932 67 D HN 0.491 nan 8.370 nan 0.000 0.509 68 G N -0.533 108.291 108.800 0.040 0.000 2.195 68 G HA2 -0.252 3.737 3.960 0.048 0.000 0.224 68 G HA3 -0.252 3.737 3.960 0.048 0.000 0.224 68 G C 0.385 175.310 174.900 0.041 0.000 0.990 68 G CA 0.082 45.204 45.100 0.038 0.000 0.639 68 G HN 0.400 nan 8.290 nan 0.000 0.514 69 S N 0.731 116.459 115.700 0.047 0.000 2.585 69 S HA 0.557 5.056 4.470 0.048 0.000 0.273 69 S C 1.198 175.841 174.600 0.072 0.000 1.339 69 S CA 0.131 58.363 58.200 0.052 0.000 1.028 69 S CB 1.291 64.522 63.200 0.051 0.000 0.906 69 S HN 1.250 nan 8.310 nan 0.000 0.528 70 G N 0.794 109.638 108.800 0.073 0.000 2.653 70 G HA2 0.390 4.378 3.960 0.048 0.000 0.265 70 G HA3 0.390 4.378 3.960 0.048 0.000 0.265 70 G C -0.622 174.367 174.900 0.147 0.000 1.237 70 G CA -0.447 44.717 45.100 0.106 0.000 0.946 70 G HN 0.585 nan 8.290 nan 0.000 0.522 71 T N 0.750 115.435 114.554 0.219 0.000 2.756 71 T HA 0.556 4.935 4.350 0.048 0.000 0.290 71 T C 0.560 175.387 174.700 0.211 0.000 0.985 71 T CA -0.004 62.235 62.100 0.231 0.000 0.955 71 T CB 1.165 70.212 68.868 0.297 0.000 0.930 71 T HN 0.823 nan 8.240 nan 0.000 0.451 72 A N 3.964 126.884 122.820 0.166 0.000 2.462 72 A HA 0.653 5.001 4.320 0.048 0.000 0.243 72 A C -0.153 177.550 177.584 0.197 0.000 1.076 72 A CA -0.213 51.915 52.037 0.151 0.000 0.773 72 A CB -0.363 18.701 19.000 0.106 0.000 1.010 72 A HN 0.853 nan 8.150 nan 0.000 0.493 73 L N -0.847 120.498 121.223 0.203 0.000 2.671 73 L HA 1.004 5.373 4.340 0.048 0.000 0.259 73 L C -0.205 176.811 176.870 0.244 0.000 1.021 73 L CA -0.027 54.971 54.840 0.264 0.000 0.871 73 L CB 1.349 43.595 42.059 0.311 0.000 1.472 73 L HN 1.172 nan 8.230 nan 0.000 0.410 74 G N -1.002 107.977 108.800 0.299 0.000 2.698 74 G HA2 0.696 4.685 3.960 0.048 0.000 0.293 74 G HA3 0.696 4.685 3.960 0.048 0.000 0.293 74 G C -2.412 172.736 174.900 0.413 0.000 1.437 74 G CA -0.161 45.081 45.100 0.236 0.000 0.852 74 G HN 1.444 nan 8.290 nan 0.000 0.499 75 W N -0.556 120.827 121.300 0.139 0.000 3.025 75 W HA 0.798 5.470 4.660 0.020 0.000 0.343 75 W C -1.156 175.479 176.519 0.192 0.000 1.246 75 W CA -1.249 56.174 57.345 0.130 0.000 1.178 75 W CB 1.104 30.620 29.460 0.093 0.000 1.463 75 W HN 0.607 nan 8.180 nan 0.000 0.578 76 T N 1.832 116.575 114.554 0.315 0.000 2.886 76 T HA 0.589 4.967 4.350 0.048 0.000 0.292 76 T C -1.449 173.349 174.700 0.164 0.000 1.012 76 T CA -0.622 61.571 62.100 0.155 0.000 0.982 76 T CB 1.800 70.706 68.868 0.063 0.000 1.018 76 T HN 0.438 nan 8.240 nan 0.000 0.451 77 V N 2.327 122.243 119.914 0.003 0.000 2.448 77 V HA 0.735 4.884 4.120 0.048 0.000 0.295 77 V C 0.103 175.875 176.094 -0.536 0.000 1.025 77 V CA -0.968 61.132 62.300 -0.334 0.000 0.859 77 V CB 1.514 32.889 31.823 -0.746 0.000 0.988 77 V HN 1.107 nan 8.190 nan 0.000 0.431 78 A N 4.127 126.742 122.820 -0.342 0.000 2.289 78 A HA 0.511 4.860 4.320 0.048 0.000 0.298 78 A C -0.449 176.972 177.584 -0.271 0.000 1.208 78 A CA -0.401 51.492 52.037 -0.241 0.000 0.845 78 A CB 0.127 19.098 19.000 -0.047 0.000 1.125 78 A HN 0.947 nan 8.150 nan 0.000 0.517 79 W N 2.610 123.864 121.300 -0.075 0.000 1.992 79 W HA 0.300 4.995 4.660 0.057 0.000 0.449 79 W C 0.803 177.371 176.519 0.081 0.000 0.617 79 W CA 0.034 57.241 57.345 -0.231 0.000 2.341 79 W CB 0.117 29.374 29.460 -0.338 0.000 1.156 79 W HN 0.599 nan 8.180 nan 0.000 0.538 80 K N 2.673 123.305 120.400 0.386 0.000 2.426 80 K HA 0.240 4.588 4.320 0.048 0.000 0.254 80 K C -0.322 176.461 176.600 0.305 0.000 0.936 80 K CA -0.497 55.978 56.287 0.313 0.000 0.801 80 K CB 0.797 33.384 32.500 0.146 0.000 1.139 80 K HN 0.149 nan 8.250 nan 0.000 0.424 81 N N 1.870 120.666 118.700 0.161 0.000 3.439 81 N HA 0.213 4.982 4.740 0.048 0.000 0.343 81 N C 0.034 175.456 175.510 -0.146 0.000 1.597 81 N CA -0.655 52.343 53.050 -0.086 0.000 0.733 81 N CB -0.066 38.191 38.487 -0.384 0.000 1.973 81 N HN 0.356 nan 8.380 nan 0.000 0.646 82 N N -1.248 117.237 118.700 -0.358 0.000 2.453 82 N HA -0.019 4.749 4.740 0.048 0.000 0.183 82 N C 0.350 175.544 175.510 -0.526 0.000 1.041 82 N CA 1.051 53.791 53.050 -0.516 0.000 0.900 82 N CB -0.303 37.724 38.487 -0.768 0.000 0.961 82 N HN 0.493 nan 8.380 nan 0.000 0.443 83 Y N -0.671 119.610 120.300 -0.031 0.000 2.524 83 Y HA 0.344 4.922 4.550 0.047 0.000 0.270 83 Y C 0.991 176.905 175.900 0.023 0.000 1.094 83 Y CA -0.145 57.950 58.100 -0.008 0.000 1.276 83 Y CB 0.585 39.033 38.460 -0.020 0.000 1.130 83 Y HN -0.179 nan 8.280 nan 0.000 0.536 84 R N 0.458 121.063 120.500 0.175 0.000 2.629 84 R HA 0.342 4.710 4.340 0.048 0.000 0.266 84 R C -2.114 174.276 176.300 0.149 0.000 1.051 84 R CA -0.648 55.550 56.100 0.164 0.000 0.895 84 R CB 1.268 31.707 30.300 0.233 0.000 1.246 84 R HN -0.049 nan 8.270 nan 0.000 0.459 85 N N 1.901 120.618 118.700 0.029 0.000 2.504 85 N HA 0.351 5.119 4.740 0.048 0.000 0.280 85 N C -0.536 174.805 175.510 -0.282 0.000 1.052 85 N CA -0.105 52.883 53.050 -0.102 0.000 0.887 85 N CB 2.104 40.463 38.487 -0.214 0.000 1.323 85 N HN 0.681 nan 8.380 nan 0.000 0.509 86 A N 2.175 124.922 122.820 -0.121 0.000 2.218 86 A HA 0.100 4.449 4.320 0.048 0.000 0.209 86 A C 0.014 177.558 177.584 -0.068 0.000 1.168 86 A CA 0.281 52.252 52.037 -0.109 0.000 0.804 86 A CB -0.515 18.443 19.000 -0.070 0.000 0.834 86 A HN 0.813 nan 8.150 nan 0.000 0.482 87 H N 0.272 119.394 119.070 0.086 0.000 2.748 87 H HA -0.141 4.443 4.556 0.047 0.000 0.322 87 H C 0.087 175.447 175.328 0.053 0.000 1.208 87 H CA 0.853 56.936 56.048 0.059 0.000 1.151 87 H CB -2.194 27.587 29.762 0.031 0.000 1.505 87 H HN 0.836 nan 8.280 nan 0.000 0.429 88 S N -1.655 114.151 115.700 0.176 0.000 2.588 88 S HA 0.916 5.415 4.470 0.048 0.000 0.269 88 S C -0.776 173.976 174.600 0.253 0.000 1.157 88 S CA -0.444 57.854 58.200 0.164 0.000 0.824 88 S CB 3.147 66.400 63.200 0.087 0.000 1.126 88 S HN 0.998 nan 8.310 nan 0.000 0.464 89 A N 0.842 123.774 122.820 0.187 0.000 2.520 89 A HA 0.823 5.172 4.320 0.048 0.000 0.298 89 A C -0.597 177.004 177.584 0.028 0.000 1.051 89 A CA -0.717 51.363 52.037 0.072 0.000 0.690 89 A CB 1.668 20.658 19.000 -0.017 0.000 1.281 89 A HN 0.862 nan 8.150 nan 0.000 0.402 90 T N 2.033 116.539 114.554 -0.079 0.000 2.823 90 T HA 0.707 5.085 4.350 0.048 0.000 0.279 90 T C 0.043 174.480 174.700 -0.439 0.000 0.998 90 T CA -0.102 61.783 62.100 -0.358 0.000 0.994 90 T CB 1.399 69.839 68.868 -0.714 0.000 0.960 90 T HN 1.031 nan 8.240 nan 0.000 0.448 91 T N 0.171 114.465 114.554 -0.434 0.000 2.829 91 T HA 0.611 4.990 4.350 0.048 0.000 0.280 91 T C -1.030 173.398 174.700 -0.454 0.000 0.999 91 T CA -0.877 61.036 62.100 -0.312 0.000 0.983 91 T CB 1.136 69.915 68.868 -0.149 0.000 0.968 91 T HN 0.566 nan 8.240 nan 0.000 0.446 92 W N 1.874 122.775 121.300 -0.665 0.000 2.475 92 W HA 0.568 5.246 4.660 0.030 0.000 0.317 92 W C 0.009 176.191 176.519 -0.562 0.000 1.046 92 W CA -0.872 56.032 57.345 -0.735 0.000 1.215 92 W CB 2.212 30.710 29.460 -1.603 0.000 1.335 92 W HN 0.713 nan 8.180 nan 0.000 0.471 93 S N 2.093 117.742 115.700 -0.086 0.000 2.519 93 S HA 0.876 5.375 4.470 0.048 0.000 0.309 93 S C -0.097 174.515 174.600 0.020 0.000 1.100 93 S CA -0.028 58.157 58.200 -0.026 0.000 1.059 93 S CB 1.312 64.498 63.200 -0.023 0.000 1.008 93 S HN 0.746 nan 8.310 nan 0.000 0.478 94 G N 2.777 111.616 108.800 0.065 0.000 2.500 94 G HA2 0.545 4.534 3.960 0.048 0.000 0.299 94 G HA3 0.545 4.534 3.960 0.048 0.000 0.299 94 G C -2.107 172.863 174.900 0.117 0.000 1.242 94 G CA -0.678 44.475 45.100 0.088 0.000 0.859 94 G HN 0.866 nan 8.290 nan 0.000 0.481 95 Q N -1.248 118.624 119.800 0.120 0.000 2.379 95 Q HA 0.592 4.961 4.340 0.048 0.000 0.278 95 Q C -1.921 174.169 176.000 0.149 0.000 1.068 95 Q CA -1.051 54.836 55.803 0.141 0.000 0.816 95 Q CB 2.648 31.452 28.738 0.110 0.000 1.387 95 Q HN 0.717 nan 8.270 nan 0.000 0.413 96 Y N 1.828 122.157 120.300 0.048 0.000 2.336 96 Y HA 0.489 5.068 4.550 0.049 0.000 0.335 96 Y C -1.276 174.665 175.900 0.069 0.000 1.046 96 Y CA -0.471 57.646 58.100 0.028 0.000 1.198 96 Y CB 1.184 39.653 38.460 0.016 0.000 1.182 96 Y HN 0.493 nan 8.280 nan 0.000 0.502 97 V N 6.542 126.189 119.914 -0.444 0.000 2.334 97 V HA 0.338 4.487 4.120 0.048 0.000 0.281 97 V C 0.650 176.394 176.094 -0.583 0.000 1.016 97 V CA -0.264 61.838 62.300 -0.330 0.000 0.832 97 V CB 1.273 33.017 31.823 -0.132 0.000 0.999 97 V HN 1.055 nan 8.190 nan 0.000 0.439 98 G N 3.496 112.043 108.800 -0.422 0.000 3.639 98 G HA2 0.407 4.396 3.960 0.048 0.000 0.279 98 G HA3 0.407 4.396 3.960 0.048 0.000 0.279 98 G C 0.802 175.672 174.900 -0.050 0.000 1.312 98 G CA 0.282 45.232 45.100 -0.251 0.000 1.355 98 G HN 0.854 nan 8.290 nan 0.000 0.595 99 G N 0.134 108.894 108.800 -0.066 0.000 2.379 99 G HA2 0.318 4.307 3.960 0.048 0.000 0.287 99 G HA3 0.318 4.307 3.960 0.048 0.000 0.287 99 G C 1.505 176.413 174.900 0.013 0.000 1.422 99 G CA 0.409 45.502 45.100 -0.011 0.000 1.081 99 G HN 0.475 nan 8.290 nan 0.000 0.569 100 A N -0.783 122.045 122.820 0.015 0.000 1.897 100 A HA 0.103 4.451 4.320 0.048 0.000 0.215 100 A C 1.396 178.990 177.584 0.017 0.000 1.181 100 A CA 1.605 53.652 52.037 0.018 0.000 0.620 100 A CB -0.353 18.655 19.000 0.014 0.000 0.821 100 A HN 0.672 nan 8.150 nan 0.000 0.443 101 E N 0.797 121.007 120.200 0.018 0.000 2.028 101 E HA 0.578 4.957 4.350 0.048 0.000 0.266 101 E C -0.270 176.353 176.600 0.037 0.000 0.962 101 E CA -0.379 56.036 56.400 0.026 0.000 0.784 101 E CB 0.649 30.367 29.700 0.030 0.000 1.114 101 E HN 0.323 nan 8.360 nan 0.000 0.414 102 A N 4.093 126.944 122.820 0.051 0.000 2.483 102 A HA 0.274 4.623 4.320 0.048 0.000 0.238 102 A C 0.213 177.938 177.584 0.235 0.000 1.070 102 A CA -0.082 51.998 52.037 0.070 0.000 0.770 102 A CB 0.367 19.487 19.000 0.200 0.000 1.008 102 A HN 0.770 nan 8.150 nan 0.000 0.497 103 R N 1.120 121.713 120.500 0.155 0.000 2.668 103 R HA 0.637 5.006 4.340 0.048 0.000 0.272 103 R C -1.871 174.459 176.300 0.051 0.000 1.019 103 R CA -0.644 55.597 56.100 0.235 0.000 0.894 103 R CB 1.270 31.642 30.300 0.120 0.000 1.228 103 R HN 0.671 nan 8.270 nan 0.000 0.460 104 I N 3.396 123.970 120.570 0.006 0.000 2.362 104 I HA 0.337 4.536 4.170 0.048 0.000 0.289 104 I C -0.722 175.430 176.117 0.057 0.000 0.994 104 I CA -0.994 60.265 61.300 -0.069 0.000 1.158 104 I CB 1.853 39.671 38.000 -0.302 0.000 1.315 104 I HN 0.449 nan 8.210 nan 0.000 0.451 105 N N 4.863 123.610 118.700 0.079 0.000 2.417 105 N HA 0.462 5.231 4.740 0.048 0.000 0.274 105 N C -0.519 175.064 175.510 0.122 0.000 0.987 105 N CA -0.338 52.778 53.050 0.110 0.000 0.912 105 N CB 2.189 40.723 38.487 0.079 0.000 1.177 105 N HN 0.649 nan 8.380 nan 0.000 0.490 106 T N -1.061 113.594 114.554 0.169 0.000 2.901 106 T HA 0.551 4.930 4.350 0.048 0.000 0.293 106 T C -0.490 174.306 174.700 0.160 0.000 1.084 106 T CA -0.816 61.385 62.100 0.169 0.000 1.008 106 T CB 2.111 71.128 68.868 0.249 0.000 1.170 106 T HN 0.280 nan 8.240 nan 0.000 0.509 107 Q N 0.726 120.569 119.800 0.072 0.000 2.387 107 Q HA 0.615 4.984 4.340 0.048 0.000 0.273 107 Q C -1.137 174.828 176.000 -0.059 0.000 1.089 107 Q CA -1.028 54.747 55.803 -0.047 0.000 0.824 107 Q CB 2.486 31.165 28.738 -0.098 0.000 1.367 107 Q HN 0.847 nan 8.270 nan 0.000 0.443 108 W N 1.391 122.557 121.300 -0.224 0.000 3.031 108 W HA 0.725 5.409 4.660 0.040 0.000 0.337 108 W C -2.164 174.138 176.519 -0.362 0.000 1.187 108 W CA -1.026 56.038 57.345 -0.468 0.000 1.166 108 W CB 0.749 29.636 29.460 -0.956 0.000 1.437 108 W HN 0.437 nan 8.180 nan 0.000 0.551 109 L N 3.845 125.082 121.223 0.022 0.000 2.404 109 L HA 0.359 4.727 4.340 0.048 0.000 0.272 109 L C -0.941 175.936 176.870 0.013 0.000 0.980 109 L CA -0.921 53.931 54.840 0.019 0.000 0.836 109 L CB 1.838 43.859 42.059 -0.064 0.000 1.238 109 L HN 0.287 nan 8.230 nan 0.000 0.408 110 L N 3.482 124.771 121.223 0.111 0.000 2.295 110 L HA 0.532 4.901 4.340 0.048 0.000 0.281 110 L C -0.328 176.536 176.870 -0.010 0.000 1.018 110 L CA 0.282 55.116 54.840 -0.010 0.000 0.841 110 L CB 1.366 43.392 42.059 -0.055 0.000 1.218 110 L HN 0.444 nan 8.230 nan 0.000 0.424 111 T N 3.168 117.710 114.554 -0.020 0.000 2.767 111 T HA 0.493 4.872 4.350 0.048 0.000 0.284 111 T C 0.092 174.787 174.700 -0.007 0.000 0.973 111 T CA -0.312 61.775 62.100 -0.021 0.000 0.996 111 T CB 0.957 69.813 68.868 -0.021 0.000 0.927 111 T HN 0.633 nan 8.240 nan 0.000 0.456 112 S N 1.759 117.443 115.700 -0.027 0.000 2.578 112 S HA 0.604 5.103 4.470 0.048 0.000 0.283 112 S C 0.864 175.459 174.600 -0.010 0.000 1.195 112 S CA -0.869 57.324 58.200 -0.011 0.000 1.050 112 S CB 1.208 64.383 63.200 -0.041 0.000 1.012 112 S HN 0.897 nan 8.310 nan 0.000 0.511 113 G N 1.952 110.765 108.800 0.022 0.000 2.365 113 G HA2 0.447 4.435 3.960 0.048 0.000 0.249 113 G HA3 0.447 4.435 3.960 0.048 0.000 0.249 113 G C 0.076 174.958 174.900 -0.029 0.000 1.288 113 G CA -0.184 44.915 45.100 -0.002 0.000 0.887 113 G HN 0.717 nan 8.290 nan 0.000 0.524 114 T N -1.282 113.246 114.554 -0.043 0.000 2.865 114 T HA 0.710 5.088 4.350 0.048 0.000 0.294 114 T C 0.455 175.130 174.700 -0.041 0.000 1.119 114 T CA -0.161 61.906 62.100 -0.055 0.000 1.007 114 T CB 1.398 70.215 68.868 -0.085 0.000 1.225 114 T HN 0.862 nan 8.240 nan 0.000 0.515 115 T N -0.767 113.766 114.554 -0.034 0.000 2.813 115 T HA 0.292 4.671 4.350 0.048 0.000 0.297 115 T C 1.090 175.790 174.700 0.000 0.000 1.036 115 T CA -0.179 61.912 62.100 -0.014 0.000 1.044 115 T CB 0.313 69.179 68.868 -0.003 0.000 0.993 115 T HN 0.732 nan 8.240 nan 0.000 0.535 116 E N 0.832 121.040 120.200 0.014 0.000 2.077 116 E HA -0.071 4.307 4.350 0.048 0.000 0.193 116 E C 2.464 179.102 176.600 0.063 0.000 0.989 116 E CA 1.264 57.682 56.400 0.030 0.000 0.800 116 E CB -0.489 29.227 29.700 0.026 0.000 0.746 116 E HN 0.801 nan 8.360 nan 0.000 0.452 117 A N 1.256 124.117 122.820 0.070 0.000 2.019 117 A HA -0.143 4.206 4.320 0.048 0.000 0.219 117 A C 1.588 179.296 177.584 0.207 0.000 1.164 117 A CA 1.255 53.364 52.037 0.120 0.000 0.644 117 A CB -0.150 18.905 19.000 0.092 0.000 0.805 117 A HN 0.116 nan 8.150 nan 0.000 0.449 118 N N -0.399 118.358 118.700 0.095 0.000 2.270 118 N HA 0.230 4.999 4.740 0.048 0.000 0.198 118 N C 1.381 176.763 175.510 -0.213 0.000 1.117 118 N CA 0.756 53.778 53.050 -0.047 0.000 0.845 118 N CB 0.079 38.507 38.487 -0.099 0.000 0.980 118 N HN 0.426 nan 8.380 nan 0.000 0.486 119 A N 1.243 124.040 122.820 -0.038 0.000 2.019 119 A HA -0.131 4.218 4.320 0.048 0.000 0.219 119 A C 1.904 179.455 177.584 -0.055 0.000 1.164 119 A CA 0.840 52.848 52.037 -0.047 0.000 0.644 119 A CB -0.929 18.085 19.000 0.023 0.000 0.805 119 A HN 0.634 nan 8.150 nan 0.000 0.449 120 W N 1.315 122.610 121.300 -0.009 0.000 2.364 120 W HA -0.145 4.544 4.660 0.049 0.000 0.281 120 W C 0.879 177.392 176.519 -0.011 0.000 1.219 120 W CA 1.281 58.620 57.345 -0.011 0.000 1.220 120 W CB -0.528 28.925 29.460 -0.010 0.000 1.127 120 W HN 0.516 nan 8.180 nan 0.000 0.556 121 K N 1.405 121.191 120.400 -1.022 0.000 2.593 121 K HA 0.244 4.593 4.320 0.048 0.000 0.208 121 K C 1.389 177.714 176.600 -0.458 0.000 1.051 121 K CA 0.613 56.343 56.287 -0.928 0.000 1.111 121 K CB -0.065 31.495 32.500 -1.567 0.000 0.849 121 K HN -0.024 nan 8.250 nan 0.000 0.479 122 S N -0.199 115.330 115.700 -0.286 0.000 2.461 122 S HA -0.032 4.467 4.470 0.048 0.000 0.228 122 S C 0.520 175.051 174.600 -0.115 0.000 1.005 122 S CA 0.237 58.335 58.200 -0.171 0.000 0.942 122 S CB -0.218 62.917 63.200 -0.108 0.000 0.776 122 S HN 0.234 nan 8.310 nan 0.000 0.514 123 T N 2.436 116.930 114.554 -0.099 0.000 2.847 123 T HA 0.586 4.965 4.350 0.048 0.000 0.291 123 T C -0.648 174.026 174.700 -0.044 0.000 0.998 123 T CA -0.602 61.465 62.100 -0.055 0.000 0.967 123 T CB 1.468 70.310 68.868 -0.043 0.000 0.954 123 T HN 0.178 nan 8.240 nan 0.000 0.441 124 L N 2.838 124.061 121.223 0.001 0.000 2.357 124 L HA 0.768 5.137 4.340 0.048 0.000 0.273 124 L C -0.041 176.817 176.870 -0.019 0.000 1.080 124 L CA -0.909 53.949 54.840 0.031 0.000 0.803 124 L CB 1.408 43.558 42.059 0.152 0.000 1.174 124 L HN 0.335 nan 8.230 nan 0.000 0.443 125 V N 1.593 121.355 119.914 -0.254 0.000 2.735 125 V HA 0.982 5.131 4.120 0.048 0.000 0.310 125 V C -0.123 175.315 176.094 -1.094 0.000 1.061 125 V CA 0.170 62.123 62.300 -0.578 0.000 0.913 125 V CB 1.751 33.373 31.823 -0.335 0.000 1.005 125 V HN 0.869 nan 8.190 nan 0.000 0.428 126 G N 3.895 111.584 108.800 -1.852 0.000 2.634 126 G HA2 0.656 4.645 3.960 0.048 0.000 0.309 126 G HA3 0.656 4.645 3.960 0.048 0.000 0.309 126 G C -1.632 172.509 174.900 -1.264 0.000 1.299 126 G CA -0.209 43.925 45.100 -1.611 0.000 0.798 126 G HN 1.514 nan 8.290 nan 0.000 0.490 127 H N -1.270 117.448 119.070 -0.587 0.000 2.947 127 H HA 0.739 5.323 4.556 0.046 0.000 0.354 127 H C -2.006 173.464 175.328 0.238 0.000 1.085 127 H CA -0.956 55.003 56.048 -0.148 0.000 1.253 127 H CB 2.310 32.010 29.762 -0.103 0.000 1.757 127 H HN 0.271 nan 8.280 nan 0.000 0.523 128 D N 1.757 122.425 120.400 0.447 0.000 2.498 128 D HA 0.377 5.046 4.640 0.048 0.000 0.247 128 D C -0.616 175.885 176.300 0.334 0.000 1.070 128 D CA -0.425 53.839 54.000 0.440 0.000 0.842 128 D CB 2.466 43.625 40.800 0.600 0.000 1.361 128 D HN 0.597 nan 8.370 nan 0.000 0.484 129 T N 1.480 116.200 114.554 0.276 0.000 2.829 129 T HA 0.706 5.085 4.350 0.048 0.000 0.280 129 T C -1.156 173.687 174.700 0.239 0.000 0.999 129 T CA -0.474 61.764 62.100 0.228 0.000 0.983 129 T CB 0.472 69.459 68.868 0.198 0.000 0.968 129 T HN 0.130 nan 8.240 nan 0.000 0.446 130 L N 3.842 125.210 121.223 0.242 0.000 2.370 130 L HA 0.801 5.169 4.340 0.048 0.000 0.266 130 L C 0.437 177.614 176.870 0.511 0.000 1.002 130 L CA -0.665 54.382 54.840 0.344 0.000 0.818 130 L CB 2.485 44.719 42.059 0.292 0.000 1.325 130 L HN 0.853 nan 8.230 nan 0.000 0.418 131 T N -2.929 111.963 114.554 0.562 0.000 2.838 131 T HA 0.453 4.831 4.350 0.048 0.000 0.292 131 T C 0.236 175.107 174.700 0.285 0.000 1.113 131 T CA -0.887 61.509 62.100 0.493 0.000 1.008 131 T CB 1.589 70.609 68.868 0.254 0.000 1.259 131 T HN 0.504 nan 8.240 nan 0.000 0.520 132 K N 0.388 120.712 120.400 -0.127 0.000 2.458 132 K HA 0.272 4.621 4.320 0.048 0.000 0.194 132 K C 0.035 176.670 176.600 0.059 0.000 1.024 132 K CA -0.084 56.061 56.287 -0.236 0.000 1.108 132 K CB 0.082 32.252 32.500 -0.549 0.000 0.846 132 K HN 0.360 nan 8.250 nan 0.000 0.518 133 V N 2.647 122.624 119.914 0.106 0.000 2.470 133 V HA 0.027 4.176 4.120 0.048 0.000 0.276 133 V C 0.358 176.406 176.094 -0.077 0.000 1.040 133 V CA -0.382 61.938 62.300 0.032 0.000 1.008 133 V CB 0.685 32.518 31.823 0.017 0.000 0.990 133 V HN 0.139 nan 8.190 nan 0.000 0.477 134 K N 7.538 127.791 120.400 -0.246 0.000 2.349 134 K HA 0.295 4.643 4.320 0.048 0.000 0.288 134 K C -1.675 174.660 176.600 -0.441 0.000 1.058 134 K CA -1.183 54.684 56.287 -0.700 0.000 0.953 134 K CB 0.663 32.910 32.500 -0.422 0.000 0.997 134 K HN 0.550 nan 8.250 nan 0.000 0.477 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 62.968 63.100 -0.221 0.000 0.800 135 P CB 0.000 31.599 31.700 -0.168 0.000 0.726