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 3pyq_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 L N 0.745 121.957 121.223 -0.018 0.000 5.766 2 L HA -0.319 4.021 4.340 -0.000 0.000 0.272 2 L C 0.978 177.833 176.870 -0.025 0.000 1.146 2 L CA 1.803 56.630 54.840 -0.022 0.000 1.320 2 L CB -1.347 40.696 42.059 -0.026 0.000 2.115 2 L HN 0.703 nan 8.230 nan 0.000 0.874 3 T N -5.127 109.409 114.554 -0.030 0.000 3.482 3 T HA 0.145 4.495 4.350 -0.000 0.000 0.195 3 T C -0.304 174.370 174.700 -0.043 0.000 0.940 3 T CA 0.380 62.459 62.100 -0.033 0.000 1.044 3 T CB 0.134 68.984 68.868 -0.030 0.000 1.209 3 T HN 0.613 nan 8.240 nan 0.000 0.318 4 D N 3.498 123.872 120.400 -0.043 0.000 2.412 4 D HA 0.493 5.133 4.640 -0.000 0.000 0.224 4 D C -1.915 174.360 176.300 -0.041 0.000 1.093 4 D CA -2.545 51.425 54.000 -0.050 0.000 0.850 4 D CB 1.853 42.623 40.800 -0.050 0.000 1.046 4 D HN -0.019 nan 8.370 nan 0.000 0.507 5 P HA -0.153 nan 4.420 nan 0.000 0.216 5 P C 1.430 178.718 177.300 -0.019 0.000 1.150 5 P CA 0.634 63.713 63.100 -0.034 0.000 0.837 5 P CB 0.187 31.865 31.700 -0.036 0.000 0.786 6 I N -0.184 120.385 120.570 -0.002 0.000 2.179 6 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 6 I C 2.273 178.381 176.117 -0.014 0.000 1.088 6 I CA 1.603 62.917 61.300 0.023 0.000 1.357 6 I CB -2.098 35.948 38.000 0.078 0.000 1.051 6 I HN -0.083 nan 8.210 nan 0.000 0.409 7 A N 2.028 124.834 122.820 -0.024 0.000 1.865 7 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 7 A C 1.980 179.539 177.584 -0.041 0.000 1.191 7 A CA 2.515 54.530 52.037 -0.036 0.000 0.623 7 A CB -1.218 17.761 19.000 -0.035 0.000 0.826 7 A HN 0.598 nan 8.150 nan 0.000 0.444 8 D N -1.193 119.186 120.400 -0.035 0.000 2.178 8 D HA -0.213 4.427 4.640 -0.000 0.000 0.201 8 D C 1.864 178.142 176.300 -0.037 0.000 0.980 8 D CA 1.505 55.485 54.000 -0.033 0.000 0.842 8 D CB -0.393 40.392 40.800 -0.025 0.000 0.948 8 D HN 0.472 nan 8.370 nan 0.000 0.472 9 M N 0.288 119.864 119.600 -0.040 0.000 2.059 9 M HA -0.111 4.369 4.480 -0.000 0.000 0.259 9 M C 2.039 178.299 176.300 -0.066 0.000 1.072 9 M CA 1.470 56.742 55.300 -0.047 0.000 1.117 9 M CB -0.131 32.441 32.600 -0.047 0.000 1.320 9 M HN 0.126 nan 8.290 nan 0.000 0.408 10 L N -0.647 120.529 121.223 -0.077 0.000 2.127 10 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 10 L C 2.261 179.066 176.870 -0.107 0.000 1.089 10 L CA 1.553 56.328 54.840 -0.109 0.000 0.757 10 L CB -1.451 40.535 42.059 -0.121 0.000 0.899 10 L HN 0.376 nan 8.230 nan 0.000 0.434 11 T N -0.875 113.631 114.554 -0.082 0.000 2.777 11 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 11 T C 2.068 176.729 174.700 -0.065 0.000 1.040 11 T CA 0.810 62.866 62.100 -0.072 0.000 1.141 11 T CB -0.126 68.711 68.868 -0.052 0.000 0.868 11 T HN 0.234 nan 8.240 nan 0.000 0.444 12 R N 0.776 121.244 120.500 -0.053 0.000 2.094 12 R HA -0.035 4.305 4.340 -0.000 0.000 0.239 12 R C 2.367 178.635 176.300 -0.053 0.000 1.137 12 R CA 1.193 57.269 56.100 -0.041 0.000 0.943 12 R CB -1.168 29.116 30.300 -0.027 0.000 0.850 12 R HN 0.383 nan 8.270 nan 0.000 0.433 13 I N 0.675 121.202 120.570 -0.072 0.000 2.118 13 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 13 I C 2.827 178.883 176.117 -0.102 0.000 1.070 13 I CA 1.492 62.740 61.300 -0.087 0.000 1.327 13 I CB -0.460 37.471 38.000 -0.115 0.000 1.034 13 I HN 0.136 nan 8.210 nan 0.000 0.405 14 R N 0.506 120.935 120.500 -0.119 0.000 2.083 14 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 14 R C 2.187 178.425 176.300 -0.105 0.000 1.137 14 R CA 1.907 57.930 56.100 -0.129 0.000 0.951 14 R CB -0.244 29.975 30.300 -0.134 0.000 0.851 14 R HN 0.400 nan 8.270 nan 0.000 0.434 15 N N 0.375 119.028 118.700 -0.080 0.000 2.120 15 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 15 N C 1.588 177.062 175.510 -0.061 0.000 1.024 15 N CA 1.582 54.593 53.050 -0.064 0.000 0.852 15 N CB -0.435 38.025 38.487 -0.045 0.000 1.003 15 N HN 0.309 nan 8.380 nan 0.000 0.424 16 A N 0.729 123.521 122.820 -0.045 0.000 1.873 16 A HA -0.132 4.187 4.320 -0.000 0.000 0.215 16 A C 2.412 179.994 177.584 -0.003 0.000 1.186 16 A CA 2.339 54.369 52.037 -0.012 0.000 0.616 16 A CB -1.284 17.722 19.000 0.010 0.000 0.823 16 A HN 0.510 nan 8.150 nan 0.000 0.442 17 T N -2.123 112.406 114.554 -0.041 0.000 2.720 17 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 17 T C 1.910 176.456 174.700 -0.257 0.000 1.037 17 T CA 1.587 63.655 62.100 -0.053 0.000 1.144 17 T CB -0.344 68.427 68.868 -0.161 0.000 0.864 17 T HN 0.280 nan 8.240 nan 0.000 0.444 18 R N 1.286 121.627 120.500 -0.264 0.000 2.152 18 R HA 0.064 4.404 4.340 -0.000 0.000 0.232 18 R C 2.461 178.494 176.300 -0.445 0.000 1.117 18 R CA 1.110 56.995 56.100 -0.358 0.000 0.981 18 R CB -0.944 29.244 30.300 -0.186 0.000 0.870 18 R HN 0.668 nan 8.270 nan 0.000 0.451 19 V N -4.659 115.091 119.914 -0.273 0.000 3.621 19 V HA 0.211 4.331 4.120 -0.000 0.000 0.285 19 V C -0.510 175.589 176.094 0.008 0.000 1.346 19 V CA -0.603 61.631 62.300 -0.111 0.000 1.104 19 V CB -0.837 30.970 31.823 -0.026 0.000 0.913 19 V HN 0.344 nan 8.190 nan 0.000 0.432 20 Y N -0.280 120.062 120.300 0.070 0.000 3.016 20 Y HA -0.142 4.408 4.550 -0.000 0.000 0.152 20 Y C 0.620 176.451 175.900 -0.114 0.000 1.832 20 Y CA 0.273 58.323 58.100 -0.084 0.000 0.998 20 Y CB -1.952 36.352 38.460 -0.259 0.000 1.507 20 Y HN 0.355 nan 8.280 nan 0.000 0.378 21 K N 0.623 121.131 120.400 0.180 0.000 2.087 21 K HA 0.264 4.584 4.320 -0.000 0.000 0.255 21 K C 1.306 178.019 176.600 0.189 0.000 0.988 21 K CA -0.525 55.841 56.287 0.132 0.000 0.915 21 K CB 1.446 34.011 32.500 0.108 0.000 1.043 21 K HN 0.384 nan 8.250 nan 0.000 0.457 22 E N 0.730 121.009 120.200 0.132 0.000 2.047 22 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 22 E C -0.040 176.693 176.600 0.221 0.000 0.987 22 E CA 1.019 57.524 56.400 0.176 0.000 0.799 22 E CB 0.328 30.108 29.700 0.133 0.000 0.752 22 E HN 0.635 nan 8.360 nan 0.000 0.449 23 S N -2.960 112.817 115.700 0.129 0.000 2.643 23 S HA 0.599 5.069 4.470 -0.000 0.000 0.266 23 S C -0.809 173.780 174.600 -0.018 0.000 1.130 23 S CA -0.717 57.503 58.200 0.033 0.000 0.817 23 S CB 1.686 64.821 63.200 -0.108 0.000 1.107 23 S HN -0.026 nan 8.310 nan 0.000 0.471 24 T N 1.210 115.724 114.554 -0.067 0.000 2.868 24 T HA 0.670 5.020 4.350 -0.000 0.000 0.306 24 T C -1.765 172.904 174.700 -0.051 0.000 1.224 24 T CA -0.686 61.387 62.100 -0.045 0.000 1.012 24 T CB 1.581 70.439 68.868 -0.017 0.000 1.221 24 T HN 0.695 nan 8.240 nan 0.000 0.499 25 D N 0.250 120.646 120.400 -0.007 0.000 2.437 25 D HA 0.719 5.359 4.640 -0.000 0.000 0.259 25 D C -0.803 175.609 176.300 0.187 0.000 1.118 25 D CA -0.313 53.737 54.000 0.083 0.000 1.017 25 D CB 1.461 42.289 40.800 0.047 0.000 1.120 25 D HN 0.399 nan 8.370 nan 0.000 0.541 26 V N 0.148 120.247 119.914 0.309 0.000 2.871 26 V HA 0.287 4.407 4.120 -0.000 0.000 0.283 26 V C -2.898 173.111 176.094 -0.141 0.000 1.422 26 V CA -1.693 60.675 62.300 0.114 0.000 0.943 26 V CB 2.095 33.924 31.823 0.011 0.000 1.125 26 V HN 0.317 nan 8.190 nan 0.000 0.440 27 P HA 0.117 nan 4.420 nan 0.000 0.265 27 P C -0.237 176.891 177.300 -0.286 0.000 1.167 27 P CA 0.943 63.652 63.100 -0.653 0.000 0.760 27 P CB 0.368 31.799 31.700 -0.448 0.000 0.783 28 A N 3.090 125.776 122.820 -0.224 0.000 2.425 28 A HA 0.534 4.854 4.320 -0.000 0.000 0.249 28 A C 0.220 177.768 177.584 -0.060 0.000 1.084 28 A CA 0.494 52.479 52.037 -0.086 0.000 0.781 28 A CB -0.210 18.769 19.000 -0.034 0.000 1.019 28 A HN 0.598 nan 8.150 nan 0.000 0.490 29 S N 1.126 116.813 115.700 -0.023 0.000 2.556 29 S HA 0.436 4.906 4.470 -0.000 0.000 0.280 29 S C 0.193 174.814 174.600 0.035 0.000 1.141 29 S CA -0.611 57.593 58.200 0.007 0.000 0.883 29 S CB 1.179 64.385 63.200 0.011 0.000 1.103 29 S HN 0.784 nan 8.310 nan 0.000 0.453 30 R N 0.510 121.045 120.500 0.058 0.000 2.096 30 R HA -0.043 4.297 4.340 -0.000 0.000 0.240 30 R C 1.792 178.140 176.300 0.081 0.000 1.139 30 R CA 2.369 58.510 56.100 0.069 0.000 0.952 30 R CB -0.617 29.733 30.300 0.084 0.000 0.854 30 R HN 0.701 nan 8.270 nan 0.000 0.436 31 F N 0.992 120.922 119.950 -0.034 0.000 2.186 31 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 31 F C 1.802 177.563 175.800 -0.066 0.000 1.090 31 F CA 1.602 59.578 58.000 -0.041 0.000 1.307 31 F CB 0.031 39.009 39.000 -0.036 0.000 1.019 31 F HN -0.040 nan 8.300 nan 0.000 0.489 32 K N 0.007 120.430 120.400 0.038 0.000 2.097 32 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 32 K C 1.943 178.412 176.600 -0.218 0.000 1.049 32 K CA 1.721 57.958 56.287 -0.083 0.000 0.933 32 K CB -0.234 32.231 32.500 -0.058 0.000 0.717 32 K HN 0.370 nan 8.250 nan 0.000 0.442 33 E N 0.706 120.793 120.200 -0.189 0.000 2.051 33 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 33 E C 1.968 178.415 176.600 -0.255 0.000 0.991 33 E CA 0.905 57.148 56.400 -0.262 0.000 0.799 33 E CB 0.054 29.728 29.700 -0.043 0.000 0.748 33 E HN 0.234 nan 8.360 nan 0.000 0.449 34 E N 0.662 120.730 120.200 -0.220 0.000 2.085 34 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 34 E C 2.169 178.596 176.600 -0.290 0.000 0.994 34 E CA 0.809 57.059 56.400 -0.249 0.000 0.801 34 E CB -0.148 29.336 29.700 -0.360 0.000 0.743 34 E HN 0.280 nan 8.360 nan 0.000 0.453 35 I N 0.914 121.266 120.570 -0.363 0.000 2.179 35 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 35 I C 2.571 178.557 176.117 -0.219 0.000 1.088 35 I CA 1.090 62.215 61.300 -0.291 0.000 1.357 35 I CB -1.225 36.622 38.000 -0.254 0.000 1.051 35 I HN 0.096 nan 8.210 nan 0.000 0.409 36 L N -0.050 121.001 121.223 -0.285 0.000 2.156 36 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 36 L C 2.758 179.538 176.870 -0.150 0.000 1.095 36 L CA 0.802 55.468 54.840 -0.289 0.000 0.770 36 L CB -0.627 41.066 42.059 -0.610 0.000 0.914 36 L HN 0.236 nan 8.230 nan 0.000 0.439 37 R N 1.239 121.658 120.500 -0.136 0.000 2.080 37 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 37 R C 2.222 178.543 176.300 0.035 0.000 1.137 37 R CA 1.842 57.966 56.100 0.039 0.000 0.943 37 R CB -0.264 30.047 30.300 0.018 0.000 0.846 37 R HN 0.308 nan 8.270 nan 0.000 0.431 38 I N 0.797 121.356 120.570 -0.018 0.000 2.546 38 I HA -0.195 3.975 4.170 -0.000 0.000 0.255 38 I C 1.987 178.138 176.117 0.055 0.000 1.163 38 I CA 0.262 61.568 61.300 0.009 0.000 1.457 38 I CB -0.077 37.906 38.000 -0.027 0.000 1.092 38 I HN 0.249 nan 8.210 nan 0.000 0.434 39 L N 0.790 122.031 121.223 0.030 0.000 2.376 39 L HA -0.003 4.337 4.340 -0.000 0.000 0.219 39 L C 2.222 179.201 176.870 0.181 0.000 1.133 39 L CA 1.501 56.396 54.840 0.091 0.000 0.816 39 L CB -0.541 41.510 42.059 -0.013 0.000 0.933 39 L HN 0.144 nan 8.230 nan 0.000 0.449 40 A N -1.455 121.446 122.820 0.135 0.000 2.035 40 A HA 0.029 4.349 4.320 -0.000 0.000 0.208 40 A C 2.384 180.027 177.584 0.100 0.000 1.206 40 A CA 0.412 52.531 52.037 0.138 0.000 0.773 40 A CB -0.321 18.783 19.000 0.173 0.000 0.878 40 A HN 0.307 nan 8.150 nan 0.000 0.469 41 R N 0.160 120.715 120.500 0.092 0.000 2.105 41 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 41 R C 1.013 177.346 176.300 0.056 0.000 1.135 41 R CA 1.710 57.849 56.100 0.065 0.000 0.967 41 R CB -0.019 30.315 30.300 0.056 0.000 0.861 41 R HN 0.354 nan 8.270 nan 0.000 0.442 42 E N -0.646 119.607 120.200 0.089 0.000 2.479 42 E HA 0.088 4.438 4.350 -0.000 0.000 0.193 42 E C 0.071 176.632 176.600 -0.065 0.000 1.049 42 E CA 0.660 57.096 56.400 0.060 0.000 0.870 42 E CB 0.866 30.671 29.700 0.176 0.000 0.944 42 E HN 0.536 nan 8.360 nan 0.000 0.492 43 G N 1.271 110.061 108.800 -0.017 0.000 2.587 43 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.245 43 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.245 43 G C -0.013 174.719 174.900 -0.279 0.000 0.959 43 G CA -0.055 44.986 45.100 -0.098 0.000 1.268 43 G HN 0.257 nan 8.290 nan 0.000 0.448 44 F N 0.365 120.321 119.950 0.009 0.000 2.856 44 F HA 0.349 4.876 4.527 -0.000 0.000 0.338 44 F C 1.465 177.251 175.800 -0.025 0.000 1.005 44 F CA 0.391 58.383 58.000 -0.013 0.000 1.155 44 F CB 0.477 39.461 39.000 -0.027 0.000 1.010 44 F HN 0.589 nan 8.300 nan 0.000 0.587 45 I N -2.957 117.714 120.570 0.169 0.000 2.785 45 I HA 0.435 4.605 4.170 -0.000 0.000 0.302 45 I C 0.570 176.766 176.117 0.132 0.000 1.069 45 I CA -0.870 60.508 61.300 0.129 0.000 1.045 45 I CB 2.308 40.390 38.000 0.136 0.000 1.236 45 I HN -0.159 nan 8.210 nan 0.000 0.429 46 K N 2.573 123.064 120.400 0.152 0.000 2.211 46 K HA 0.295 4.615 4.320 -0.000 0.000 0.203 46 K C 0.770 177.465 176.600 0.159 0.000 1.050 46 K CA 0.970 57.339 56.287 0.137 0.000 0.945 46 K CB -0.054 32.531 32.500 0.141 0.000 0.732 46 K HN 0.989 nan 8.250 nan 0.000 0.451 47 G N -0.498 108.461 108.800 0.266 0.000 2.351 47 G HA2 0.243 4.203 3.960 -0.000 0.000 0.279 47 G HA3 0.243 4.203 3.960 -0.000 0.000 0.279 47 G C -2.030 173.166 174.900 0.494 0.000 1.297 47 G CA -0.617 44.665 45.100 0.304 0.000 0.886 47 G HN 0.184 nan 8.290 nan 0.000 0.493 48 Y N -1.358 119.088 120.300 0.244 0.000 2.741 48 Y HA 0.776 5.326 4.550 -0.000 0.000 0.339 48 Y C -1.114 174.891 175.900 0.175 0.000 1.226 48 Y CA -0.472 57.740 58.100 0.187 0.000 1.072 48 Y CB 1.143 39.642 38.460 0.064 0.000 1.331 48 Y HN 1.201 nan 8.280 nan 0.000 0.453 49 E N 0.284 120.598 120.200 0.191 0.000 2.388 49 E HA 0.473 4.823 4.350 -0.000 0.000 0.281 49 E C -1.937 174.754 176.600 0.153 0.000 1.046 49 E CA -1.379 55.069 56.400 0.079 0.000 0.825 49 E CB 1.205 30.943 29.700 0.064 0.000 1.243 49 E HN 0.605 nan 8.360 nan 0.000 0.438 50 R N 0.984 121.556 120.500 0.121 0.000 2.399 50 R HA 0.314 4.654 4.340 -0.000 0.000 0.324 50 R C -0.468 175.893 176.300 0.102 0.000 1.030 50 R CA 0.008 56.178 56.100 0.117 0.000 0.984 50 R CB 0.350 30.705 30.300 0.092 0.000 0.961 50 R HN 0.343 nan 8.270 nan 0.000 0.433 51 V N 2.027 122.009 119.914 0.114 0.000 2.881 51 V HA 0.285 4.405 4.120 -0.000 0.000 0.316 51 V C 0.017 176.177 176.094 0.109 0.000 1.070 51 V CA -0.898 61.459 62.300 0.095 0.000 0.976 51 V CB 2.226 34.094 31.823 0.074 0.000 1.038 51 V HN 0.619 nan 8.190 nan 0.000 0.446 52 D N 1.048 121.492 120.400 0.073 0.000 2.229 52 D HA 0.597 5.236 4.640 -0.000 0.000 0.249 52 D C -0.993 175.319 176.300 0.019 0.000 1.027 52 D CA -0.146 53.898 54.000 0.073 0.000 0.923 52 D CB 1.890 42.721 40.800 0.051 0.000 1.174 52 D HN 0.236 nan 8.370 nan 0.000 0.443 53 V N 3.547 123.475 119.914 0.022 0.000 2.558 53 V HA 0.209 4.329 4.120 -0.000 0.000 0.261 53 V C -0.922 175.164 176.094 -0.013 0.000 0.958 53 V CA -0.753 61.497 62.300 -0.083 0.000 0.852 53 V CB 1.055 32.660 31.823 -0.362 0.000 1.067 53 V HN 0.774 nan 8.190 nan 0.000 0.468 54 D N 3.263 123.660 120.400 -0.005 0.000 2.723 54 D HA -0.181 4.458 4.640 -0.000 0.000 0.236 54 D C 1.318 177.638 176.300 0.033 0.000 1.138 54 D CA 1.799 55.805 54.000 0.010 0.000 0.676 54 D CB -1.112 39.688 40.800 0.001 0.000 1.069 54 D HN 1.373 nan 8.370 nan 0.000 0.430 55 G N -0.583 108.243 108.800 0.043 0.000 2.157 55 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.248 55 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.248 55 G C 0.123 175.069 174.900 0.076 0.000 0.979 55 G CA 0.473 45.603 45.100 0.051 0.000 0.650 55 G HN 0.470 nan 8.290 nan 0.000 0.529 56 K N 1.004 121.477 120.400 0.122 0.000 2.307 56 K HA 0.482 4.801 4.320 -0.000 0.000 0.263 56 K C -2.884 173.879 176.600 0.271 0.000 0.973 56 K CA -2.126 54.278 56.287 0.194 0.000 0.846 56 K CB 2.392 35.081 32.500 0.315 0.000 1.100 56 K HN -0.051 nan 8.250 nan 0.000 0.438 57 P HA 0.033 nan 4.420 nan 0.000 0.266 57 P C -1.233 176.108 177.300 0.067 0.000 1.215 57 P CA 0.348 63.512 63.100 0.107 0.000 0.763 57 P CB 0.229 31.941 31.700 0.020 0.000 0.806 58 Y N 1.962 122.271 120.300 0.016 0.000 2.857 58 Y HA 0.626 5.176 4.550 -0.000 0.000 0.318 58 Y C -0.108 175.803 175.900 0.018 0.000 1.313 58 Y CA -0.879 57.226 58.100 0.008 0.000 1.117 58 Y CB 1.350 39.809 38.460 -0.002 0.000 1.344 58 Y HN 0.030 nan 8.280 nan 0.000 0.525 59 L N 2.130 123.467 121.223 0.190 0.000 2.482 59 L HA 0.476 4.816 4.340 -0.000 0.000 0.269 59 L C -0.857 176.046 176.870 0.055 0.000 0.967 59 L CA -0.891 54.019 54.840 0.118 0.000 0.851 59 L CB 1.612 43.711 42.059 0.066 0.000 1.242 59 L HN 0.384 nan 8.230 nan 0.000 0.404 60 R N 2.514 123.009 120.500 -0.007 0.000 2.296 60 R HA 0.287 4.627 4.340 -0.000 0.000 0.323 60 R C -0.688 175.413 176.300 -0.333 0.000 1.067 60 R CA -0.327 55.623 56.100 -0.250 0.000 0.946 60 R CB 1.268 31.315 30.300 -0.422 0.000 0.991 60 R HN 0.293 nan 8.270 nan 0.000 0.448 61 V N 6.595 126.348 119.914 -0.269 0.000 2.270 61 V HA 0.141 4.261 4.120 -0.000 0.000 0.263 61 V C -0.418 175.588 176.094 -0.146 0.000 1.066 61 V CA -0.765 61.455 62.300 -0.133 0.000 0.857 61 V CB -0.032 31.755 31.823 -0.060 0.000 1.099 61 V HN 0.510 nan 8.190 nan 0.000 0.476 62 Y N 4.753 125.117 120.300 0.107 0.000 2.697 62 Y HA 0.254 4.804 4.550 -0.000 0.000 0.349 62 Y C 0.763 176.719 175.900 0.093 0.000 1.120 62 Y CA -0.297 57.863 58.100 0.100 0.000 1.468 62 Y CB -0.194 38.321 38.460 0.091 0.000 1.182 62 Y HN 0.442 nan 8.280 nan 0.000 0.525 63 L N 3.866 125.215 121.223 0.210 0.000 2.473 63 L HA 0.215 4.555 4.340 -0.000 0.000 0.268 63 L C 0.378 177.296 176.870 0.081 0.000 1.215 63 L CA -0.219 54.672 54.840 0.086 0.000 0.823 63 L CB 0.467 42.562 42.059 0.059 0.000 1.099 63 L HN 0.546 nan 8.230 nan 0.000 0.483 64 K N 0.643 120.953 120.400 -0.149 0.000 2.259 64 K HA 0.559 4.879 4.320 -0.000 0.000 0.249 64 K C -1.743 174.654 176.600 -0.339 0.000 0.942 64 K CA -0.577 55.669 56.287 -0.068 0.000 0.816 64 K CB 1.541 34.035 32.500 -0.010 0.000 1.155 64 K HN 0.329 nan 8.250 nan 0.000 0.428 65 Y N -0.682 119.676 120.300 0.096 0.000 2.615 65 Y HA 0.413 4.963 4.550 -0.000 0.000 0.341 65 Y C 0.601 176.544 175.900 0.072 0.000 1.089 65 Y CA -0.809 57.356 58.100 0.107 0.000 1.049 65 Y CB 1.938 40.476 38.460 0.131 0.000 1.296 65 Y HN 0.753 nan 8.280 nan 0.000 0.470 66 G N 0.579 109.525 108.800 0.243 0.000 2.563 66 G HA2 0.552 4.512 3.960 -0.000 0.000 0.283 66 G HA3 0.552 4.512 3.960 -0.000 0.000 0.283 66 G C -2.677 172.282 174.900 0.098 0.000 1.309 66 G CA -1.398 43.786 45.100 0.141 0.000 1.022 66 G HN 0.333 nan 8.290 nan 0.000 0.501 67 P HA 0.242 nan 4.420 nan 0.000 0.272 67 P C 0.205 177.504 177.300 -0.000 0.000 1.240 67 P CA -0.565 62.551 63.100 0.026 0.000 0.791 67 P CB 0.582 32.297 31.700 0.024 0.000 0.978 68 R N 1.275 121.761 120.500 -0.025 0.000 2.827 68 R HA 0.186 4.526 4.340 -0.000 0.000 0.269 68 R C -0.080 176.204 176.300 -0.027 0.000 1.048 68 R CA 0.057 56.127 56.100 -0.049 0.000 1.173 68 R CB 0.349 30.617 30.300 -0.053 0.000 1.070 68 R HN 0.382 nan 8.270 nan 0.000 0.498 69 R N 1.384 121.864 120.500 -0.033 0.000 2.744 69 R HA 0.240 4.580 4.340 -0.000 0.000 0.279 69 R C -0.435 175.856 176.300 -0.014 0.000 0.977 69 R CA -0.868 55.224 56.100 -0.014 0.000 0.906 69 R CB 1.841 32.139 30.300 -0.004 0.000 1.197 69 R HN 0.660 nan 8.270 nan 0.000 0.463 70 Q N 0.173 119.970 119.800 -0.005 0.000 2.247 70 Q HA 0.481 4.821 4.340 -0.000 0.000 0.184 70 Q C 0.551 176.551 176.000 -0.001 0.000 1.067 70 Q CA 0.010 55.810 55.803 -0.004 0.000 1.115 70 Q CB 0.394 29.132 28.738 -0.001 0.000 1.147 70 Q HN 0.800 nan 8.270 nan 0.000 0.599 71 G N 0.412 109.212 108.800 0.000 0.000 2.855 71 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.352 71 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.352 71 G C -2.466 172.435 174.900 0.002 0.000 1.415 71 G CA -0.897 44.205 45.100 0.003 0.000 0.871 71 G HN 0.441 nan 8.290 nan 0.000 0.543 72 P HA 0.356 nan 4.420 nan 0.000 0.265 72 P C 0.083 177.386 177.300 0.005 0.000 1.193 72 P CA 1.144 64.247 63.100 0.004 0.000 0.765 72 P CB 0.462 32.166 31.700 0.007 0.000 0.823 73 D N 2.759 123.159 120.400 0.002 0.000 3.763 73 D HA -0.106 4.534 4.640 -0.000 0.000 0.232 73 D C -1.896 174.401 176.300 -0.005 0.000 1.108 73 D CA -0.153 53.848 54.000 0.002 0.000 1.117 73 D CB -0.340 40.467 40.800 0.013 0.000 0.846 73 D HN 0.262 nan 8.370 nan 0.000 0.405 74 P HA 0.003 nan 4.420 nan 0.000 0.244 74 P C -0.278 176.982 177.300 -0.066 0.000 1.723 74 P CA -0.086 62.991 63.100 -0.038 0.000 1.110 74 P CB -0.109 31.562 31.700 -0.048 0.000 1.972 75 R N 2.346 122.824 120.500 -0.036 0.000 2.248 75 R HA 0.306 4.646 4.340 -0.000 0.000 0.328 75 R C -2.248 174.015 176.300 -0.062 0.000 1.067 75 R CA -2.245 53.831 56.100 -0.040 0.000 0.924 75 R CB -0.686 29.651 30.300 0.060 0.000 1.013 75 R HN 0.274 nan 8.270 nan 0.000 0.454 76 P HA -0.095 nan 4.420 nan 0.000 0.266 76 P C 0.020 177.361 177.300 0.068 0.000 1.193 76 P CA 0.123 63.142 63.100 -0.135 0.000 0.770 76 P CB 0.522 31.980 31.700 -0.403 0.000 0.836 77 E N 2.144 122.401 120.200 0.094 0.000 2.390 77 E HA 0.012 4.362 4.350 -0.000 0.000 0.261 77 E C -0.424 176.283 176.600 0.178 0.000 1.076 77 E CA 0.162 56.632 56.400 0.117 0.000 0.905 77 E CB 0.265 30.032 29.700 0.111 0.000 0.984 77 E HN 0.205 nan 8.360 nan 0.000 0.427 78 Q N 3.014 122.846 119.800 0.055 0.000 2.303 78 Q HA 0.176 4.516 4.340 -0.000 0.000 0.257 78 Q C 0.493 176.528 176.000 0.058 0.000 0.941 78 Q CA -0.308 55.508 55.803 0.022 0.000 0.931 78 Q CB 1.845 30.500 28.738 -0.139 0.000 1.215 78 Q HN 0.528 nan 8.270 nan 0.000 0.437 79 V N 2.929 122.880 119.914 0.062 0.000 2.515 79 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 79 V C 0.851 177.102 176.094 0.263 0.000 1.058 79 V CA 1.300 63.672 62.300 0.120 0.000 1.064 79 V CB 0.019 31.856 31.823 0.024 0.000 0.675 79 V HN 0.550 nan 8.190 nan 0.000 0.461 80 I N -0.459 120.192 120.570 0.134 0.000 2.395 80 I HA 0.280 4.450 4.170 -0.000 0.000 0.282 80 I C 1.077 177.178 176.117 -0.028 0.000 1.107 80 I CA -0.117 61.236 61.300 0.088 0.000 1.210 80 I CB 0.422 38.376 38.000 -0.076 0.000 1.456 80 I HN 0.049 nan 8.210 nan 0.000 0.504 81 H N 2.141 121.153 119.070 -0.096 0.000 2.352 81 H HA -0.087 4.468 4.556 -0.000 0.000 0.299 81 H C 0.317 175.391 175.328 -0.423 0.000 1.097 81 H CA 1.801 57.727 56.048 -0.202 0.000 1.311 81 H CB -0.028 29.653 29.762 -0.135 0.000 1.377 81 H HN 0.657 nan 8.280 nan 0.000 0.504 82 H N -1.759 116.895 119.070 -0.694 0.000 3.112 82 H HA 0.421 4.977 4.556 -0.000 0.000 0.347 82 H C -1.741 173.183 175.328 -0.672 0.000 1.188 82 H CA -0.792 54.758 56.048 -0.831 0.000 1.240 82 H CB 0.980 29.911 29.762 -1.385 0.000 1.920 82 H HN 0.130 nan 8.280 nan 0.000 0.535 83 I N 4.691 124.614 120.570 -1.077 0.000 2.692 83 I HA 0.599 4.769 4.170 -0.000 0.000 0.293 83 I C -1.903 173.788 176.117 -0.710 0.000 1.200 83 I CA -0.624 60.228 61.300 -0.746 0.000 1.036 83 I CB 1.455 39.177 38.000 -0.464 0.000 1.258 83 I HN 0.819 nan 8.210 nan 0.000 0.421 84 R N 6.283 126.527 120.500 -0.425 0.000 2.579 84 R HA 0.360 4.700 4.340 -0.000 0.000 0.260 84 R C -1.540 174.708 176.300 -0.086 0.000 1.103 84 R CA -0.804 55.166 56.100 -0.215 0.000 0.942 84 R CB 1.996 32.237 30.300 -0.098 0.000 1.251 84 R HN 0.834 nan 8.270 nan 0.000 0.450 85 R N 3.947 124.410 120.500 -0.061 0.000 2.543 85 R HA 0.163 4.503 4.340 -0.000 0.000 0.277 85 R C 0.419 176.712 176.300 -0.013 0.000 1.074 85 R CA -0.157 55.922 56.100 -0.035 0.000 1.076 85 R CB 0.577 30.856 30.300 -0.035 0.000 0.993 85 R HN 0.529 nan 8.270 nan 0.000 0.459 86 I N 1.009 121.571 120.570 -0.013 0.000 3.341 86 I HA -0.006 4.164 4.170 -0.000 0.000 0.243 86 I C 0.742 176.833 176.117 -0.043 0.000 1.094 86 I CA 0.630 61.922 61.300 -0.013 0.000 1.507 86 I CB -0.905 37.093 38.000 -0.002 0.000 1.441 86 I HN 0.541 nan 8.210 nan 0.000 0.465 87 S N 3.310 118.971 115.700 -0.066 0.000 2.686 87 S HA 0.077 4.547 4.470 -0.000 0.000 0.324 87 S C 0.290 174.832 174.600 -0.097 0.000 1.172 87 S CA -0.168 57.961 58.200 -0.119 0.000 1.127 87 S CB -0.692 62.401 63.200 -0.180 0.000 1.338 87 S HN 0.095 nan 8.310 nan 0.000 0.547 88 K N 4.816 125.166 120.400 -0.082 0.000 2.102 88 K HA 0.300 4.620 4.320 -0.000 0.000 0.244 88 K C -1.403 175.154 176.600 -0.072 0.000 1.021 88 K CA -2.085 54.163 56.287 -0.064 0.000 0.913 88 K CB 0.331 32.804 32.500 -0.045 0.000 1.062 88 K HN 0.294 nan 8.250 nan 0.000 0.485 89 P HA -0.127 nan 4.420 nan 0.000 0.221 89 P C 1.056 178.331 177.300 -0.042 0.000 1.150 89 P CA 1.210 64.278 63.100 -0.053 0.000 0.800 89 P CB 0.119 31.791 31.700 -0.047 0.000 0.787 90 G N -0.032 108.745 108.800 -0.038 0.000 2.394 90 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 90 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 90 G C 1.017 175.898 174.900 -0.031 0.000 1.165 90 G CA 0.035 45.117 45.100 -0.029 0.000 0.784 90 G HN 0.265 nan 8.290 nan 0.000 0.535 91 R N 0.452 120.924 120.500 -0.046 0.000 2.435 91 R HA 0.273 4.613 4.340 -0.000 0.000 0.308 91 R C -0.716 175.519 176.300 -0.107 0.000 0.975 91 R CA -0.808 55.259 56.100 -0.056 0.000 0.867 91 R CB 0.734 31.006 30.300 -0.045 0.000 1.171 91 R HN -0.042 nan 8.270 nan 0.000 0.470 92 R N 3.169 123.592 120.500 -0.128 0.000 2.296 92 R HA 0.188 4.528 4.340 -0.000 0.000 0.323 92 R C -0.429 175.596 176.300 -0.457 0.000 1.067 92 R CA -0.411 55.501 56.100 -0.312 0.000 0.946 92 R CB 0.945 31.120 30.300 -0.207 0.000 0.991 92 R HN 0.276 nan 8.270 nan 0.000 0.448 93 V N 5.747 125.342 119.914 -0.532 0.000 2.333 93 V HA 0.284 4.403 4.120 -0.000 0.000 0.274 93 V C -0.707 175.083 176.094 -0.505 0.000 1.028 93 V CA -0.657 61.418 62.300 -0.376 0.000 0.851 93 V CB 0.265 31.978 31.823 -0.184 0.000 1.000 93 V HN 0.501 nan 8.190 nan 0.000 0.456 94 Y N 3.856 124.160 120.300 0.007 0.000 2.364 94 Y HA 0.701 5.251 4.550 -0.000 0.000 0.340 94 Y C 0.082 175.987 175.900 0.009 0.000 0.975 94 Y CA -1.123 56.983 58.100 0.009 0.000 1.089 94 Y CB 2.139 40.603 38.460 0.006 0.000 1.192 94 Y HN 0.512 nan 8.280 nan 0.000 0.454 95 V N -0.116 119.890 119.914 0.153 0.000 2.769 95 V HA 1.019 5.139 4.120 -0.000 0.000 0.312 95 V C 0.250 176.390 176.094 0.076 0.000 1.061 95 V CA -0.889 61.464 62.300 0.088 0.000 0.931 95 V CB 1.421 33.276 31.823 0.053 0.000 1.010 95 V HN 0.886 nan 8.190 nan 0.000 0.433 96 G N 0.773 109.605 108.800 0.054 0.000 2.616 96 G HA2 0.402 4.362 3.960 -0.000 0.000 0.268 96 G HA3 0.402 4.362 3.960 -0.000 0.000 0.268 96 G C 0.780 175.700 174.900 0.033 0.000 1.213 96 G CA 0.098 45.221 45.100 0.039 0.000 0.926 96 G HN 1.272 nan 8.290 nan 0.000 0.523 97 V N 0.032 119.961 119.914 0.026 0.000 2.255 97 V HA -0.069 4.051 4.120 -0.000 0.000 0.247 97 V C 2.163 178.268 176.094 0.018 0.000 1.051 97 V CA 2.015 64.328 62.300 0.022 0.000 1.018 97 V CB -0.462 31.372 31.823 0.018 0.000 0.641 97 V HN 0.658 nan 8.190 nan 0.000 0.445 98 K N 0.083 120.492 120.400 0.015 0.000 2.836 98 K HA 0.091 4.411 4.320 -0.000 0.000 0.236 98 K C 0.804 177.411 176.600 0.012 0.000 1.015 98 K CA 0.372 56.666 56.287 0.012 0.000 1.194 98 K CB -0.113 32.392 32.500 0.009 0.000 1.002 98 K HN 0.680 nan 8.250 nan 0.000 0.479 99 E N -0.172 120.038 120.200 0.016 0.000 2.568 99 E HA 0.128 4.478 4.350 -0.000 0.000 0.220 99 E C -0.056 176.553 176.600 0.015 0.000 0.869 99 E CA -0.196 56.213 56.400 0.015 0.000 1.268 99 E CB 0.565 30.278 29.700 0.021 0.000 1.252 99 E HN 0.176 nan 8.360 nan 0.000 0.606 100 I N 4.534 125.114 120.570 0.018 0.000 2.821 100 I HA -0.029 4.141 4.170 -0.000 0.000 0.294 100 I C -2.044 174.080 176.117 0.010 0.000 1.210 100 I CA -1.203 60.108 61.300 0.018 0.000 1.430 100 I CB -0.253 37.759 38.000 0.021 0.000 1.356 100 I HN -0.164 nan 8.210 nan 0.000 0.563 101 P HA 0.230 nan 4.420 nan 0.000 0.272 101 P C -1.057 176.241 177.300 -0.003 0.000 1.240 101 P CA -0.438 62.661 63.100 -0.001 0.000 0.791 101 P CB 0.536 32.237 31.700 0.001 0.000 0.978 102 R N 0.580 121.070 120.500 -0.017 0.000 2.272 102 R HA 0.348 4.688 4.340 -0.000 0.000 0.323 102 R C -0.986 175.285 176.300 -0.047 0.000 1.002 102 R CA -0.621 55.465 56.100 -0.022 0.000 0.900 102 R CB 0.426 30.711 30.300 -0.026 0.000 1.151 102 R HN 0.153 nan 8.270 nan 0.000 0.507 103 V N 4.033 123.927 119.914 -0.034 0.000 2.420 103 V HA -0.010 4.110 4.120 -0.000 0.000 0.274 103 V C 1.198 177.201 176.094 -0.151 0.000 1.003 103 V CA 0.080 62.336 62.300 -0.074 0.000 1.092 103 V CB -0.209 31.627 31.823 0.022 0.000 1.002 103 V HN 0.837 nan 8.190 nan 0.000 0.473 104 R N 4.456 124.788 120.500 -0.281 0.000 3.225 104 R HA -0.202 4.138 4.340 -0.000 0.000 0.245 104 R C 0.422 176.623 176.300 -0.166 0.000 0.928 104 R CA 0.336 56.244 56.100 -0.320 0.000 0.632 104 R CB -0.912 29.072 30.300 -0.527 0.000 1.038 104 R HN 0.761 nan 8.270 nan 0.000 0.461 105 R N -1.424 119.007 120.500 -0.116 0.000 3.264 105 R HA -0.218 4.121 4.340 -0.000 0.000 0.251 105 R C 1.136 177.410 176.300 -0.043 0.000 0.971 105 R CA 1.570 57.629 56.100 -0.070 0.000 0.658 105 R CB -2.201 28.059 30.300 -0.067 0.000 1.095 105 R HN 1.114 nan 8.270 nan 0.000 0.443 106 G N -0.755 108.027 108.800 -0.029 0.000 2.396 106 G HA2 -0.414 3.545 3.960 -0.000 0.000 0.242 106 G HA3 -0.414 3.545 3.960 -0.000 0.000 0.242 106 G C 1.032 175.942 174.900 0.018 0.000 1.069 106 G CA 0.339 45.437 45.100 -0.002 0.000 0.633 106 G HN 0.374 nan 8.290 nan 0.000 0.517 107 L N 1.399 122.626 121.223 0.007 0.000 2.349 107 L HA 0.241 4.581 4.340 -0.000 0.000 0.220 107 L C 1.963 178.901 176.870 0.114 0.000 1.130 107 L CA 0.997 55.860 54.840 0.037 0.000 0.791 107 L CB -0.722 41.344 42.059 0.012 0.000 0.918 107 L HN 0.542 nan 8.230 nan 0.000 0.444 108 G N -0.737 108.129 108.800 0.112 0.000 2.887 108 G HA2 0.642 4.602 3.960 -0.000 0.000 0.277 108 G HA3 0.642 4.602 3.960 -0.000 0.000 0.277 108 G C -1.284 173.725 174.900 0.182 0.000 1.346 108 G CA -0.430 44.801 45.100 0.219 0.000 1.058 108 G HN -0.044 nan 8.290 nan 0.000 0.535 109 I N -1.167 119.522 120.570 0.199 0.000 2.802 109 I HA 0.671 4.841 4.170 -0.000 0.000 0.298 109 I C -0.950 175.218 176.117 0.086 0.000 1.176 109 I CA -1.341 60.040 61.300 0.136 0.000 1.025 109 I CB 2.267 40.373 38.000 0.176 0.000 1.243 109 I HN 0.635 nan 8.210 nan 0.000 0.424 110 A N 8.472 131.326 122.820 0.057 0.000 2.536 110 A HA 0.567 4.887 4.320 -0.000 0.000 0.329 110 A C -0.529 177.067 177.584 0.021 0.000 1.321 110 A CA -0.522 51.538 52.037 0.038 0.000 0.804 110 A CB -0.030 18.992 19.000 0.037 0.000 1.126 110 A HN 0.610 nan 8.150 nan 0.000 0.480 111 I N 2.846 123.415 120.570 -0.001 0.000 2.618 111 I HA 0.300 4.470 4.170 -0.000 0.000 0.284 111 I C -0.190 175.930 176.117 0.005 0.000 1.146 111 I CA 0.120 61.411 61.300 -0.015 0.000 1.425 111 I CB 0.395 38.362 38.000 -0.056 0.000 1.383 111 I HN 0.624 nan 8.210 nan 0.000 0.562 112 L N 3.127 124.359 121.223 0.016 0.000 2.505 112 L HA 0.538 4.878 4.340 -0.000 0.000 0.259 112 L C -0.461 176.451 176.870 0.070 0.000 0.952 112 L CA -0.557 54.315 54.840 0.052 0.000 0.840 112 L CB 1.921 44.010 42.059 0.050 0.000 1.358 112 L HN 0.358 nan 8.230 nan 0.000 0.409 113 S N 1.241 117.022 115.700 0.136 0.000 2.422 113 S HA 0.529 4.999 4.470 -0.000 0.000 0.283 113 S C 0.319 174.995 174.600 0.128 0.000 1.163 113 S CA 0.160 58.460 58.200 0.168 0.000 1.054 113 S CB -0.374 63.014 63.200 0.313 0.000 0.967 113 S HN 1.017 nan 8.310 nan 0.000 0.499 114 T N 2.034 116.641 114.554 0.087 0.000 2.874 114 T HA 0.279 4.629 4.350 -0.000 0.000 0.281 114 T C 1.406 176.145 174.700 0.064 0.000 0.994 114 T CA -0.256 61.885 62.100 0.068 0.000 1.015 114 T CB 1.084 69.980 68.868 0.046 0.000 1.028 114 T HN 0.587 nan 8.240 nan 0.000 0.523 115 S N -0.399 115.329 115.700 0.046 0.000 2.603 115 S HA 0.090 4.560 4.470 -0.000 0.000 0.229 115 S C 1.128 175.745 174.600 0.029 0.000 0.972 115 S CA 0.019 58.239 58.200 0.032 0.000 0.935 115 S CB -0.286 62.923 63.200 0.015 0.000 0.769 115 S HN 0.629 nan 8.310 nan 0.000 0.536 116 K N 0.471 120.891 120.400 0.032 0.000 2.533 116 K HA 0.405 4.725 4.320 -0.000 0.000 0.202 116 K C 0.596 177.213 176.600 0.027 0.000 1.096 116 K CA 0.470 56.772 56.287 0.026 0.000 1.056 116 K CB 0.914 33.426 32.500 0.020 0.000 0.890 116 K HN 0.505 nan 8.250 nan 0.000 0.552 117 G N -0.307 108.514 108.800 0.036 0.000 2.347 117 G HA2 0.042 4.002 3.960 -0.000 0.000 0.224 117 G HA3 0.042 4.002 3.960 -0.000 0.000 0.224 117 G C -1.790 173.128 174.900 0.029 0.000 1.318 117 G CA -0.504 44.614 45.100 0.030 0.000 1.016 117 G HN -0.136 nan 8.290 nan 0.000 0.469 118 V N 1.171 121.085 119.914 -0.001 0.000 2.483 118 V HA 0.773 4.893 4.120 -0.000 0.000 0.297 118 V C -0.013 176.069 176.094 -0.020 0.000 1.027 118 V CA -0.435 61.849 62.300 -0.026 0.000 0.855 118 V CB 1.108 32.863 31.823 -0.114 0.000 0.995 118 V HN 0.711 nan 8.190 nan 0.000 0.424 119 L N 2.998 124.219 121.223 -0.004 0.000 2.327 119 L HA 0.715 5.055 4.340 -0.000 0.000 0.258 119 L C 0.584 177.459 176.870 0.009 0.000 1.024 119 L CA -0.677 54.166 54.840 0.005 0.000 0.825 119 L CB 2.784 44.852 42.059 0.016 0.000 1.386 119 L HN 0.763 nan 8.230 nan 0.000 0.417 120 T N -3.881 110.683 114.554 0.017 0.000 2.770 120 T HA 0.094 4.444 4.350 -0.000 0.000 0.281 120 T C 0.812 175.529 174.700 0.029 0.000 0.981 120 T CA -0.147 61.969 62.100 0.027 0.000 0.955 120 T CB 0.778 69.671 68.868 0.041 0.000 1.060 120 T HN 0.736 nan 8.240 nan 0.000 0.531 121 D N 0.740 121.161 120.400 0.034 0.000 2.092 121 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 121 D C 1.994 178.309 176.300 0.026 0.000 0.994 121 D CA 1.285 55.303 54.000 0.030 0.000 0.828 121 D CB -0.410 40.409 40.800 0.031 0.000 0.963 121 D HN 0.641 nan 8.370 nan 0.000 0.450 122 R N 0.609 121.126 120.500 0.028 0.000 2.075 122 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 122 R C 2.560 178.872 176.300 0.021 0.000 1.126 122 R CA 1.163 57.277 56.100 0.022 0.000 0.963 122 R CB -0.167 30.147 30.300 0.024 0.000 0.858 122 R HN 0.382 nan 8.270 nan 0.000 0.435 123 E N 0.761 120.975 120.200 0.023 0.000 2.047 123 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 123 E C 2.105 178.716 176.600 0.019 0.000 0.987 123 E CA 1.143 57.555 56.400 0.020 0.000 0.799 123 E CB -0.104 29.608 29.700 0.021 0.000 0.752 123 E HN 0.346 nan 8.360 nan 0.000 0.449 124 A N 1.646 124.479 122.820 0.021 0.000 1.902 124 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 124 A C 2.119 179.715 177.584 0.020 0.000 1.181 124 A CA 1.459 53.510 52.037 0.022 0.000 0.623 124 A CB -0.475 18.541 19.000 0.026 0.000 0.818 124 A HN 0.073 nan 8.150 nan 0.000 0.443 125 R N -0.090 120.421 120.500 0.019 0.000 2.091 125 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 125 R C 2.306 178.614 176.300 0.014 0.000 1.136 125 R CA 2.028 58.138 56.100 0.016 0.000 0.959 125 R CB -0.274 30.034 30.300 0.014 0.000 0.856 125 R HN 0.583 nan 8.270 nan 0.000 0.437 126 K N 0.144 120.553 120.400 0.014 0.000 2.009 126 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 126 K C 1.956 178.563 176.600 0.012 0.000 1.049 126 K CA 1.221 57.515 56.287 0.012 0.000 0.929 126 K CB -0.034 32.473 32.500 0.012 0.000 0.714 126 K HN 0.155 nan 8.250 nan 0.000 0.440 127 L N 0.393 121.624 121.223 0.013 0.000 2.275 127 L HA -0.025 4.315 4.340 -0.000 0.000 0.215 127 L C 1.072 177.949 176.870 0.012 0.000 1.119 127 L CA 1.846 56.694 54.840 0.013 0.000 0.790 127 L CB -1.305 40.763 42.059 0.014 0.000 0.919 127 L HN 0.689 nan 8.230 nan 0.000 0.443 128 G N 0.706 109.514 108.800 0.013 0.000 2.341 128 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.278 128 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.278 128 G C -0.004 174.904 174.900 0.014 0.000 1.111 128 G CA 0.351 45.458 45.100 0.013 0.000 0.982 128 G HN 0.422 nan 8.290 nan 0.000 0.502 129 V N -2.485 117.440 119.914 0.018 0.000 3.114 129 V HA 1.062 5.182 4.120 -0.000 0.000 0.308 129 V C 0.524 176.635 176.094 0.028 0.000 1.168 129 V CA -0.153 62.159 62.300 0.021 0.000 1.015 129 V CB 1.887 33.723 31.823 0.022 0.000 1.050 129 V HN 1.524 nan 8.190 nan 0.000 0.433 130 G N -0.743 108.077 108.800 0.033 0.000 2.644 130 G HA2 0.975 4.935 3.960 -0.000 0.000 0.307 130 G HA3 0.975 4.935 3.960 -0.000 0.000 0.307 130 G C -0.213 174.724 174.900 0.062 0.000 1.250 130 G CA -0.494 44.633 45.100 0.046 0.000 0.996 130 G HN 1.889 nan 8.290 nan 0.000 0.489 131 G N -1.435 107.420 108.800 0.092 0.000 2.349 131 G HA2 0.405 4.365 3.960 -0.000 0.000 0.294 131 G HA3 0.405 4.365 3.960 -0.000 0.000 0.294 131 G C -1.235 173.780 174.900 0.192 0.000 1.380 131 G CA -0.689 44.492 45.100 0.135 0.000 0.811 131 G HN 0.696 nan 8.290 nan 0.000 0.519 132 E N 0.224 120.581 120.200 0.263 0.000 2.383 132 E HA 0.122 4.472 4.350 -0.000 0.000 0.257 132 E C 0.131 176.771 176.600 0.066 0.000 1.079 132 E CA -0.397 56.108 56.400 0.175 0.000 0.934 132 E CB 0.385 30.199 29.700 0.189 0.000 0.978 132 E HN 0.447 nan 8.360 nan 0.000 0.462 133 L N 7.363 128.590 121.223 0.006 0.000 2.623 133 L HA -0.048 4.292 4.340 -0.000 0.000 0.281 133 L C 0.990 177.860 176.870 0.000 0.000 1.150 133 L CA -0.543 54.301 54.840 0.008 0.000 0.965 133 L CB 0.187 42.242 42.059 -0.006 0.000 1.303 133 L HN 0.800 nan 8.230 nan 0.000 0.467 134 I N 4.105 124.700 120.570 0.041 0.000 2.163 134 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 134 I C 1.127 177.255 176.117 0.018 0.000 1.081 134 I CA 1.198 62.533 61.300 0.057 0.000 1.353 134 I CB -0.976 37.099 38.000 0.126 0.000 1.054 134 I HN 0.848 nan 8.210 nan 0.000 0.407 135 C N -0.683 118.621 119.300 0.007 0.000 3.241 135 C HA 0.614 5.074 4.460 -0.000 0.000 0.354 135 C C -1.534 173.456 174.990 0.000 0.000 1.462 135 C CA -0.946 58.068 59.018 -0.008 0.000 1.169 135 C CB 1.235 28.951 27.740 -0.040 0.000 1.618 135 C HN 0.464 nan 8.230 nan 0.000 0.429 136 E N 0.300 120.504 120.200 0.007 0.000 2.416 136 E HA 0.871 5.221 4.350 -0.000 0.000 0.273 136 E C -1.313 175.293 176.600 0.010 0.000 0.935 136 E CA -0.788 55.645 56.400 0.056 0.000 0.784 136 E CB 1.583 31.377 29.700 0.156 0.000 1.301 136 E HN 1.222 nan 8.360 nan 0.000 0.454 137 V N 1.038 120.979 119.914 0.045 0.000 2.932 137 V HA 0.793 4.913 4.120 -0.000 0.000 0.307 137 V C -1.107 175.078 176.094 0.151 0.000 1.147 137 V CA -0.652 61.551 62.300 -0.162 0.000 0.951 137 V CB 1.359 32.803 31.823 -0.633 0.000 1.031 137 V HN 0.868 nan 8.190 nan 0.000 0.426 138 W N 0.000 121.287 121.300 -0.021 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.446 57.345 0.168 0.000 1.226 138 W CB 0.000 29.527 29.460 0.112 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535